PAW POTCAR AtomPAW VASP

使用Atompaw来创建VASP格式N的PAW赝势，并用MaterialsClode方案测试

Posted by Xiehua on April 1, 2026

VASP POTCAR version

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      7    N_GW_new          399   0.289225357721E-04          10.05107668
      7    N_GW              399   0.289225357721E-04          10.05107668
      7    N_h_GW            399   0.289225357721E-04          10.05107668
      7    N_h               399   0.289225357721E-04          10.05107668
      7    N                 399   0.289225357721E-04          10.05107668
      7    N_s_GW            399   0.289225357721E-04          10.05107668
      7    N_s               399   0.289225357721E-04          10.05107668

VASP bessel $V_{loc}$

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   7 N_h_GW                      RCLOC = 0.901
   7 N_s_GW                      RCLOC = 0.700
   7 N_s                         RCLOC = 0.803

Materials Cloud测试赝势选择

Matetials Cloud测试试用的赝势

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  {
    "atomic_number": 7,
    "element": "N",
    "potcars": [
      {
        "title": "PAW_PBE N_GW 10Apr2007",
        "all_attributes": {
          "title": "PAW_PBE N_GW 10Apr2007",
          "symbol": "N_GW",
          "element": "N",
          "full_name": "N_GW",
          "functional": "PBE",
          "potential_set": "vasp",
          "_MODEL_VERSION": 1,
          "original_filename": "vasp/N_GW/POTCAR"
        }
      }
    ]
  },

Materials Cloud $\Delta$ 图片

https://acwf-verification.materialscloud.org/ ![[Pasted image 20260401172157.png]] ![[Pasted image 20260401172213.png]]

$\Delta$ of simple cubic

0.0902

$\Delta$ of BCC

0.0126

$\Delta$ of diamond

0.0486

$\Delta$ of FCC

0.0194

🧪 DFT Pseudopotential Benchmark Dashboard

📊 Scoring Formula

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score = 0.5*(Δ/0.3) + 0.15*(ν/0.1) + 0.15*(ε/0.06)
      + 0.1*(SCF_avg/SCF_min) + 0.1*(time_avg/time_min)

🧱 1. N

Rank Case Δ ν ε SCF Time(s) Score Rating
🥇 atompaw121 0.048 0.017 0.011 11.0 71.5 0.36 🟢⭐⭐⭐⭐⭐
🥈 atompaw111 0.049 0.017 0.011 11.0 72.2 0.37 🟢⭐⭐⭐⭐⭐
🥉 atompaw131 0.049 0.017 0.011 11.0 72.1 0.37 🟢⭐⭐⭐⭐⭐
4 atompaw133 0.052 0.018 0.011 11.0 75.4 0.38 🟢⭐⭐⭐⭐⭐
5 atompaw112 0.052 0.018 0.011 11.0 76.5 0.38 🟢⭐⭐⭐⭐⭐
6 atompaw122 0.052 0.018 0.011 11.0 77.4 0.38 🟢⭐⭐⭐⭐⭐
7 atompaw113 0.052 0.018 0.011 11.0 77.4 0.38 🟢⭐⭐⭐⭐⭐
8 atompaw123 0.052 0.018 0.011 11.0 77.4 0.38 🟢⭐⭐⭐⭐⭐
9 atompaw132 0.052 0.018 0.011 11.0 80.2 0.39 🟢⭐⭐⭐⭐⭐
10 atompaw100 0.153 0.052 0.033 9.6 67.5 0.63 🟢⭐⭐⭐⭐⭐

🏆 Best: atompaw121 (🟢⭐⭐⭐⭐⭐)

🧱 2. N_h

Rank Case Δ ν ε SCF Time(s) Score Rating
🥇 atompaw211 0.068 0.024 0.015 11.0 71.7 0.42 🟢⭐⭐⭐⭐⭐
🥈 atompaw221 0.068 0.024 0.015 11.4 73.2 0.42 🟢⭐⭐⭐⭐⭐
🥉 atompaw223 0.070 0.025 0.015 11.0 76.3 0.43 🟢⭐⭐⭐⭐⭐
4 atompaw213 0.070 0.025 0.015 11.0 76.3 0.43 🟢⭐⭐⭐⭐⭐
5 atompaw212 0.070 0.025 0.015 11.0 81.1 0.44 🟢⭐⭐⭐⭐⭐
6 atompaw222 0.070 0.024 0.015 11.0 81.5 0.44 🟢⭐⭐⭐⭐⭐
7 atompaw200 0.100 0.034 0.022 11.0 71.8 0.50 🟢⭐⭐⭐⭐⭐

🏆 Best: atompaw211 (🟢⭐⭐⭐⭐⭐)

🧱 3. N_s

Rank Case Δ ν ε SCF Time(s) Score Rating
🥇 atompaw321 0.688 0.233 0.149 11.0 72.0 2.10 🟡⭐⭐⭐⭐
🥈 atompaw322 0.690 0.233 0.150 11.0 75.8 2.11 🟡⭐⭐⭐⭐
🥉 atompaw323 0.690 0.233 0.150 11.0 76.6 2.11 🟡⭐⭐⭐⭐
4 atompaw300 0.705 0.238 0.153 11.0 71.5 2.15 🟡⭐⭐⭐⭐
5 atompaw311 0.728 0.246 0.158 11.0 72.0 2.21 🟡⭐⭐⭐⭐
6 atompaw312 0.732 0.247 0.159 11.0 75.7 2.23 🟡⭐⭐⭐⭐
7 atompaw313 0.732 0.247 0.159 11.0 75.7 2.23 🟡⭐⭐⭐⭐

🏆 Best: atompaw321 (🟡⭐⭐⭐⭐)

🧱 4. N_GW

Rank Case Δ ν ε SCF Time(s) Score Rating
🥇 atompaw400 0.013 0.005 0.003 11.0 74.5 0.27 🟢⭐⭐⭐⭐⭐
🥈 atompaw413 0.881 0.299 0.191 9.7 75.0 2.62 🟡⭐⭐⭐⭐
🥉 atompaw422 0.881 0.299 0.191 9.7 74.8 2.62 🟡⭐⭐⭐⭐
4 atompaw412 0.881 0.299 0.191 9.7 74.9 2.62 🟡⭐⭐⭐⭐
5 atompaw423 0.881 0.299 0.191 9.7 75.7 2.62 🟡⭐⭐⭐⭐
6 atompaw411 0.884 0.300 0.192 11.0 81.6 2.65 🟡⭐⭐⭐⭐
7 atompaw421 0.889 0.302 0.193 11.0 82.6 2.67 🟡⭐⭐⭐⭐

🏆 Best: atompaw400 (🟢⭐⭐⭐⭐⭐)

🧱 5. N_GW_new

Rank Case Δ ν ε SCF Time(s) Score Rating
🥇 atompaw500 0.062 0.021 0.014 11.0 84.9 0.42 🟢⭐⭐⭐⭐⭐

🏆 Best: atompaw500 (🟢⭐⭐⭐⭐⭐)

🧱 6. N_h_GW

Rank Case Δ ν ε SCF Time(s) Score Rating
🥇 atompaw621 0.178 0.061 0.039 11.0 85.4 0.74 🟢⭐⭐⭐⭐⭐
🥈 atompaw611 0.180 0.061 0.039 11.0 83.6 0.74 🟢⭐⭐⭐⭐⭐
🥉 atompaw612 0.182 0.062 0.040 11.0 94.0 0.76 🟢⭐⭐⭐⭐⭐
4 atompaw622 0.181 0.062 0.039 11.0 95.4 0.76 🟢⭐⭐⭐⭐⭐
5 atompaw613 0.182 0.062 0.040 11.0 96.1 0.76 🟢⭐⭐⭐⭐⭐
6 atompaw623 0.181 0.062 0.039 11.0 97.1 0.76 🟢⭐⭐⭐⭐⭐
7 atompaw600 0.215 0.073 0.047 11.0 83.6 0.84 🟢⭐⭐⭐⭐⭐

🏆 Best: atompaw621 (🟢⭐⭐⭐⭐⭐)

🧱 7. N_s_GW

Rank Case Δ ν ε SCF Time(s) Score Rating
🥇 atompaw711 0.371 0.125 0.081 10.1 74.5 1.24 🟡⭐⭐⭐⭐
🥈 atompaw721 0.373 0.126 0.081 11.0 80.7 1.26 🟡⭐⭐⭐⭐
🥉 atompaw722 0.376 0.127 0.082 11.0 80.0 1.27 🟡⭐⭐⭐⭐
4 atompaw723 0.377 0.127 0.082 11.0 80.2 1.27 🟡⭐⭐⭐⭐
5 atompaw712 0.377 0.127 0.082 11.0 81.0 1.27 🟡⭐⭐⭐⭐
6 atompaw713 0.378 0.127 0.082 11.0 81.8 1.27 🟡⭐⭐⭐⭐
7 atompaw700 0.396 0.134 0.086 11.0 76.4 1.32 🟡⭐⭐⭐⭐

🏆 Best: atompaw711 (🟡⭐⭐⭐⭐)

🧱 8. N-hu

Rank Case Δ ν ε SCF Time(s) Score Rating
🥇 atompaw800 0.153 0.052 0.033 9.6 67.2 0.63 🟢⭐⭐⭐⭐⭐
🥈 atompaw813 0.932 0.317 0.202 9.0 65.1 2.73 🔴⭐
🥉 atompaw812 0.944 0.320 0.205 9.0 65.3 2.77 🔴⭐

🏆 Best: atompaw800 (🟢⭐⭐⭐⭐⭐)

🌍 Global Top 5

Rank Scheme Case Score Rating
🥇 4. N_GW atompaw400 0.27 🟢⭐⭐⭐⭐⭐
🥈 1. N atompaw121 0.36 🟢⭐⭐⭐⭐⭐
🥉 1. N atompaw111 0.37 🟢⭐⭐⭐⭐⭐
4 1. N atompaw131 0.37 🟢⭐⭐⭐⭐⭐
5 1. N atompaw133 0.38 🟢⭐⭐⭐⭐⭐

get-md.sh 结果汇总

1. N

0. VASP N/POTCAR

0. N VASP PAW POTCAR

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
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========== atompaw100 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   72.377 s (  1.21 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   72.125 s (  1.20 min)
STRU_0.98        max_SCF: 9     SCF_converged       time:   67.335 s (  1.12 min)
STRU_1.00        max_SCF: 9     SCF_converged       time:   64.516 s (  1.08 min)
STRU_1.02        max_SCF: 9     SCF_converged       time:   63.502 s (  1.06 min)
STRU_1.04        max_SCF: 9     SCF_converged       time:   68.612 s (  1.14 min)
STRU_1.06        max_SCF: 9     SCF_converged       time:   64.116 s (  1.07 min)
----------------------------------------
Max SCF steps in atompaw100 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.23831135    186.91286950    4.01186914     1.4843618782e-08

delta: 0.15337469 
nu: 0.05196927
epsilon: 0.03336995
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -55.9963
    Eigenvalue of VBM (eV):   55.9963
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    5.7871
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw100 =======================

N-atompaw-1

1. atompaw2POTCAR with VASP Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
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========== atompaw111 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   70.443 s (  1.17 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   75.664 s (  1.26 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   70.987 s (  1.18 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   70.416 s (  1.17 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   76.562 s (  1.28 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   70.921 s (  1.18 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   70.741 s (  1.18 min)
----------------------------------------
Max SCF steps in atompaw111 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.23574260    186.91939099    4.01281238     1.3700934858e-08

delta: 0.04884558 
nu: 0.01674374
epsilon: 0.01061112
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -56.9280
    Eigenvalue of VBM (eV):   56.9280
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.8199
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw111 =======================

2. atompaw2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
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========== atompaw112 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   74.647 s (  1.24 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   74.967 s (  1.25 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   80.604 s (  1.34 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   75.269 s (  1.25 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   75.002 s (  1.25 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   80.325 s (  1.34 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   75.024 s (  1.25 min)
----------------------------------------
Max SCF steps in atompaw112 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.23582895    186.91361773    4.01277589     1.3644924240e-08

delta: 0.05229544 
nu: 0.01788221
epsilon: 0.01137314
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -56.9280
    Eigenvalue of VBM (eV):   56.9280
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.8199
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw112 =======================

3. atompaw Mabinit2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
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========== atompaw113 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   79.855 s (  1.33 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   74.758 s (  1.25 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   75.248 s (  1.25 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   80.255 s (  1.34 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   75.272 s (  1.25 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   75.127 s (  1.25 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   81.072 s (  1.35 min)
----------------------------------------
Max SCF steps in atompaw113 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.23582853    186.91764970    4.01359999     1.4141233740e-08

delta: 0.05240542 
nu: 0.01789638
epsilon: 0.01143028
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -56.9280
    Eigenvalue of VBM (eV):   56.9280
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.8199
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw113 =======================

N-atompaw-2

1. atompaw2POTCAR with VASP Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
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========== atompaw121 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   70.424 s (  1.17 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   71.472 s (  1.19 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   70.320 s (  1.17 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   70.770 s (  1.18 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   75.850 s (  1.26 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   70.706 s (  1.18 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   70.881 s (  1.18 min)
----------------------------------------
Max SCF steps in atompaw121 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.23573189    186.91396689    4.01378742     1.2559941734e-08

delta: 0.04846252 
nu: 0.01656792
epsilon: 0.01055500
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -56.9282
    Eigenvalue of VBM (eV):   56.9282
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.8200
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw121 =======================

2. atompaw2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
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========== atompaw122 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   80.146 s (  1.34 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   74.684 s (  1.24 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   80.783 s (  1.35 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   75.877 s (  1.26 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   74.838 s (  1.25 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   80.236 s (  1.34 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   75.212 s (  1.25 min)
----------------------------------------
Max SCF steps in atompaw122 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.23581829    186.90803970    4.01377922     1.2502033100e-08

delta: 0.05191727 
nu: 0.01770877
epsilon: 0.01130521
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -56.9282
    Eigenvalue of VBM (eV):   56.9282
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.8200
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw122 =======================

3. atompaw Mabinit2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw123 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   80.141 s (  1.34 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   74.472 s (  1.24 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   75.865 s (  1.26 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   80.256 s (  1.34 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   75.129 s (  1.25 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   75.364 s (  1.26 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   80.740 s (  1.35 min)
----------------------------------------
Max SCF steps in atompaw123 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.23582841    186.91728629    4.01344119     1.3265047615e-08

delta: 0.05237974 
nu: 0.01789293
epsilon: 0.01142833
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -56.9282
    Eigenvalue of VBM (eV):   56.9282
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.8200
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw123 =======================

N-atompaw-3

1. atompaw2POTCAR with VASP Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw131 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   70.160 s (  1.17 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   70.384 s (  1.17 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   75.710 s (  1.26 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   70.363 s (  1.17 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   71.033 s (  1.18 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   76.103 s (  1.27 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   70.800 s (  1.18 min)
----------------------------------------
Max SCF steps in atompaw131 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.23574821    186.91370981    4.01214060     1.3267950531e-08

delta: 0.04894587 
nu: 0.01678910
epsilon: 0.01065613
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -56.9281
    Eigenvalue of VBM (eV):   56.9281
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.8200
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw131 =======================

2. atompaw2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw132 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   80.150 s (  1.34 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   79.773 s (  1.33 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   79.880 s (  1.33 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   80.617 s (  1.34 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   80.184 s (  1.34 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   80.121 s (  1.34 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   80.651 s (  1.34 min)
----------------------------------------
Max SCF steps in atompaw132 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.23583471    186.90788453    4.01210321     1.3281744286e-08

delta: 0.05240332 
nu: 0.01793292
epsilon: 0.01139427
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -56.9281
    Eigenvalue of VBM (eV):   56.9281
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.8200
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw132 =======================

3. atompaw Mabinit2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw133 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   75.026 s (  1.25 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   75.152 s (  1.25 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   75.049 s (  1.25 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   76.255 s (  1.27 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   75.472 s (  1.26 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   75.641 s (  1.26 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   75.434 s (  1.26 min)
----------------------------------------
Max SCF steps in atompaw133 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.23582985    186.91676262    4.01299992     1.3834740233e-08

delta: 0.05238585 
nu: 0.01791019
epsilon: 0.01141754
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -56.9281
    Eigenvalue of VBM (eV):   56.9281
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.8200
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw133 =======================

2. N_h

0. VASP N_h/POTCAR

0. N_h VASP PAW POTCAR

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw200 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   71.133 s (  1.19 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   71.635 s (  1.19 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   71.632 s (  1.19 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   72.044 s (  1.20 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   71.912 s (  1.20 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   72.113 s (  1.20 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   72.041 s (  1.20 min)
----------------------------------------
Max SCF steps in atompaw200 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.23697610    187.05221763    4.00723108     1.5396270300e-08

delta: 0.09967179 
nu: 0.03415900
epsilon: 0.02168403
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -56.8160
    Eigenvalue of VBM (eV):   56.8160
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.7447
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw200 =======================

N_h-atompaw-1

1. atompaw2POTCAR with VASP Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw211 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   71.326 s (  1.19 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   71.221 s (  1.19 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   71.733 s (  1.20 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   71.855 s (  1.20 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   72.055 s (  1.20 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   71.774 s (  1.20 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   71.669 s (  1.19 min)
----------------------------------------
Max SCF steps in atompaw211 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.23618196    187.11321181    4.00957915     1.1022256080e-08

delta: 0.06844962 
nu: 0.02407346
epsilon: 0.01489447
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -57.7248
    Eigenvalue of VBM (eV):   57.7248
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    7.6696
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw211 =======================

2. atompaw2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw212 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   80.618 s (  1.34 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   80.892 s (  1.35 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   81.093 s (  1.35 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   81.139 s (  1.35 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   81.412 s (  1.36 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   81.294 s (  1.35 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   81.423 s (  1.36 min)
----------------------------------------
Max SCF steps in atompaw212 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.23621949    187.10914871    4.00955510     1.1041241738e-08

delta: 0.06990707 
nu: 0.02451923
epsilon: 0.01520999
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -57.7248
    Eigenvalue of VBM (eV):   57.7248
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    7.6696
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw212 =======================

3. atompaw Mabinit2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw213 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   75.979 s (  1.27 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   76.078 s (  1.27 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   76.663 s (  1.28 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   76.273 s (  1.27 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   76.074 s (  1.27 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   76.744 s (  1.28 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   76.614 s (  1.28 min)
----------------------------------------
Max SCF steps in atompaw213 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.23622157    187.10975545    4.00960047     1.1213735231e-08

delta: 0.07000316 
nu: 0.02455178
epsilon: 0.01523583
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -57.7248
    Eigenvalue of VBM (eV):   57.7248
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    7.6696
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw213 =======================

N_h-atompaw-2

1. atompaw2POTCAR with VASP Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw221 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   71.338 s (  1.19 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   74.930 s (  1.25 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   75.284 s (  1.25 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   75.766 s (  1.26 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   71.814 s (  1.20 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   71.820 s (  1.20 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   71.592 s (  1.19 min)
----------------------------------------
Max SCF steps in atompaw221 : 12
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.23615107    187.12978626    4.01179397     1.1717691485e-08

delta: 0.06765513 
nu: 0.02383993
epsilon: 0.01470378
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -57.7253
    Eigenvalue of VBM (eV):   57.7253
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    7.6699
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw221 =======================

2. atompaw2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw222 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   80.896 s (  1.35 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   81.243 s (  1.35 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   81.368 s (  1.36 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   81.536 s (  1.36 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   81.530 s (  1.36 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   82.164 s (  1.37 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   81.515 s (  1.36 min)
----------------------------------------
Max SCF steps in atompaw222 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.23620379    187.12504757    4.01170806     1.1642963117e-08

delta: 0.06970397 
nu: 0.02446729
epsilon: 0.01517665
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -57.7253
    Eigenvalue of VBM (eV):   57.7253
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    7.6699
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw222 =======================

3. atompaw Mabinit2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw223 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   76.045 s (  1.27 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   75.945 s (  1.27 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   76.158 s (  1.27 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   76.163 s (  1.27 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   76.269 s (  1.27 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   77.220 s (  1.29 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   76.081 s (  1.27 min)
----------------------------------------
Max SCF steps in atompaw223 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.23620749    187.12537366    4.01176606     1.1561087467e-08

delta: 0.06986314 
nu: 0.02451799
epsilon: 0.01520113
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -57.7253
    Eigenvalue of VBM (eV):   57.7253
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    7.6699
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw223 =======================

3. N_s

0. VASP N_s/POTCAR

0. N_s VASP PAW POTCAR

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw300 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   69.957 s (  1.17 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   69.904 s (  1.17 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   75.870 s (  1.26 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   69.819 s (  1.16 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   70.256 s (  1.17 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   74.684 s (  1.24 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   69.932 s (  1.17 min)
----------------------------------------
Max SCF steps in atompaw300 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.25183309    186.85416756    4.01803916     1.4255004011e-08

delta: 0.70536462 
nu: 0.23849989
epsilon: 0.15292049
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -57.2273
    Eigenvalue of VBM (eV):   57.2273
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.7303
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw300 =======================

N_s-atompaw-1

1. atompaw2POTCAR with VASP Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw311 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   74.511 s (  1.24 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   69.522 s (  1.16 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   71.016 s (  1.18 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   74.527 s (  1.24 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   69.614 s (  1.16 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   69.868 s (  1.16 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   74.857 s (  1.25 min)
----------------------------------------
Max SCF steps in atompaw311 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.25234925    186.95703374    4.02229396     1.2457733898e-08

delta: 0.72775748 
nu: 0.24565263
epsilon: 0.15769682
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -57.2225
    Eigenvalue of VBM (eV):   57.2225
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.7316
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw311 =======================

2. atompaw2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw312 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   74.150 s (  1.24 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   79.026 s (  1.32 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   74.321 s (  1.24 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   74.236 s (  1.24 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   79.490 s (  1.32 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   74.201 s (  1.24 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   74.183 s (  1.24 min)
----------------------------------------
Max SCF steps in atompaw312 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.25246491    186.95006657    4.02226901     1.2515015715e-08

delta: 0.73241638 
nu: 0.24724376
epsilon: 0.15870240
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -57.2225
    Eigenvalue of VBM (eV):   57.2225
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.7315
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw312 =======================

3. atompaw Mabinit2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw313 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   74.088 s (  1.23 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   74.255 s (  1.24 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   73.967 s (  1.23 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   79.839 s (  1.33 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   74.112 s (  1.24 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   73.992 s (  1.23 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   79.784 s (  1.33 min)
----------------------------------------
Max SCF steps in atompaw313 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.25246469    186.94926047    4.02296414     1.3826494228e-08

delta: 0.73247680 
nu: 0.24724037
epsilon: 0.15871549
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -57.2225
    Eigenvalue of VBM (eV):   57.2225
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.7315
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw313 =======================

N_s-atompaw-2

1. atompaw2POTCAR with VASP Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw321 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   74.495 s (  1.24 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   74.714 s (  1.25 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   70.275 s (  1.17 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   69.605 s (  1.16 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   74.255 s (  1.24 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   70.188 s (  1.17 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   70.183 s (  1.17 min)
----------------------------------------
Max SCF steps in atompaw321 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.25140320    186.86366009    4.01652269     1.2524835917e-08

delta: 0.68773426 
nu: 0.23257399
epsilon: 0.14912095
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -57.2281
    Eigenvalue of VBM (eV):   57.2281
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.7312
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw321 =======================

2. atompaw2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw322 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   74.079 s (  1.23 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   74.184 s (  1.24 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   79.754 s (  1.33 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   74.769 s (  1.25 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   74.220 s (  1.24 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   79.189 s (  1.32 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   74.304 s (  1.24 min)
----------------------------------------
Max SCF steps in atompaw322 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.25146441    186.85959598    4.01652036     1.2488844392e-08

delta: 0.69019824 
nu: 0.23341709
epsilon: 0.14965252
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -57.2281
    Eigenvalue of VBM (eV):   57.2281
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.7312
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw322 =======================

3. atompaw Mabinit2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw323 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   79.857 s (  1.33 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   74.243 s (  1.24 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   74.960 s (  1.25 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   79.172 s (  1.32 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   73.779 s (  1.23 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   74.914 s (  1.25 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   79.149 s (  1.32 min)
----------------------------------------
Max SCF steps in atompaw323 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.25145383    186.86112971    4.01791695     1.3724709414e-08

delta: 0.68993196 
nu: 0.23327149
epsilon: 0.14959390
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -57.2281
    Eigenvalue of VBM (eV):   57.2281
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.7312
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw323 =======================

4. N_GW

0. VASP N_GW/POTCAR

0. N_GW VASP PAW POTCAR

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw400 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   72.024 s (  1.20 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   72.023 s (  1.20 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   77.834 s (  1.30 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   72.903 s (  1.22 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   73.630 s (  1.23 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   79.520 s (  1.33 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   73.848 s (  1.23 min)
----------------------------------------
Max SCF steps in atompaw400 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.23484324    186.91370961    4.01168228     1.4652503047e-08

delta: 0.01259575 
nu: 0.00519801
epsilon: 0.00265819
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -55.9672
    Eigenvalue of VBM (eV):   55.9672
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    5.7561
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw400 =======================

N_GW-atompaw-1

1. atompaw2POTCAR with VASP Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw411 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   75.370 s (  1.26 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   81.210 s (  1.35 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   82.761 s (  1.38 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   82.463 s (  1.37 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   82.599 s (  1.38 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   83.170 s (  1.39 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   83.630 s (  1.39 min)
----------------------------------------
Max SCF steps in atompaw411 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.21287142    187.16013955    4.00962411     1.4983852027e-08

delta: 0.88434198 
nu: 0.30038716
epsilon: 0.19177769
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -56.9260
    Eigenvalue of VBM (eV):   56.9260
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.8132
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw411 =======================

2. atompaw2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw412 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 9     SCF_converged       time:   68.458 s (  1.14 min)
STRU_0.96        max_SCF: 9     SCF_converged       time:   69.051 s (  1.15 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   76.835 s (  1.28 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   76.799 s (  1.28 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   77.538 s (  1.29 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   77.701 s (  1.30 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   77.592 s (  1.29 min)
----------------------------------------
Max SCF steps in atompaw412 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.21295535    187.15502639    4.00962250     1.4966528576e-08

delta: 0.88093176 
nu: 0.29921967
epsilon: 0.19104531
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -56.9261
    Eigenvalue of VBM (eV):   56.9261
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.8132
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw412 =======================

3. atompaw Mabinit2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw413 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 9     SCF_converged       time:   68.603 s (  1.14 min)
STRU_0.96        max_SCF: 9     SCF_converged       time:   69.976 s (  1.17 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   76.695 s (  1.28 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   77.008 s (  1.28 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   77.387 s (  1.29 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   77.879 s (  1.30 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   77.570 s (  1.29 min)
----------------------------------------
Max SCF steps in atompaw413 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.21296059    187.16101774    4.00990391     1.5577962831e-08

delta: 0.88066834 
nu: 0.29915236
epsilon: 0.19098463
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -56.9261
    Eigenvalue of VBM (eV):   56.9261
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.8132
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw413 =======================

N_GW-atompaw-2

1. atompaw2POTCAR with VASP Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw421 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   80.924 s (  1.35 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   81.620 s (  1.36 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   81.886 s (  1.36 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   82.834 s (  1.38 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   83.231 s (  1.39 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   83.828 s (  1.40 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   83.590 s (  1.39 min)
----------------------------------------
Max SCF steps in atompaw421 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.21275386    187.15671459    4.00739432     1.2730819387e-08

delta: 0.88938896 
nu: 0.30201332
epsilon: 0.19286541
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -56.9259
    Eigenvalue of VBM (eV):   56.9259
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.8131
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw421 =======================

2. atompaw2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw422 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 9     SCF_converged       time:   67.989 s (  1.13 min)
STRU_0.96        max_SCF: 9     SCF_converged       time:   68.739 s (  1.15 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   76.771 s (  1.28 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   77.145 s (  1.29 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   77.122 s (  1.29 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   77.923 s (  1.30 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   77.758 s (  1.30 min)
----------------------------------------
Max SCF steps in atompaw422 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.21296132    187.14739449    4.00737275     1.2840068981e-08

delta: 0.88095063 
nu: 0.29913051
epsilon: 0.19105317
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -56.9260
    Eigenvalue of VBM (eV):   56.9260
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.8131
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw422 =======================

3. atompaw Mabinit2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw423 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 9     SCF_converged       time:   68.437 s (  1.14 min)
STRU_0.96        max_SCF: 9     SCF_converged       time:   68.753 s (  1.15 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   76.990 s (  1.28 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   77.188 s (  1.29 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   78.549 s (  1.31 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   77.529 s (  1.29 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   82.617 s (  1.38 min)
----------------------------------------
Max SCF steps in atompaw423 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.21296664    187.15858461    4.00731180     1.4443134260e-08

delta: 0.88070290 
nu: 0.29906662
epsilon: 0.19099449
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -56.9260
    Eigenvalue of VBM (eV):   56.9260
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.8131
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw423 =======================

5. N_GW_new

0. VASP N_GW_new/POTCAR

0. N_GW_new VASP PAW POTCAR

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw500 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   82.818 s (  1.38 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   88.813 s (  1.48 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   83.535 s (  1.39 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   84.070 s (  1.40 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   84.808 s (  1.41 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   84.501 s (  1.41 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   86.059 s (  1.43 min)
----------------------------------------
Max SCF steps in atompaw500 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.23305810    186.82279693    4.00732318     1.5551896500e-08

delta: 0.06213419 
nu: 0.02077382
epsilon: 0.01352764
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -57.7889
    Eigenvalue of VBM (eV):   57.7889
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    7.7596
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw500 =======================

N_GW_new-atompaw-1

1. atompaw2POTCAR with VASP Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw511 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 25    SCF_not_converged   time:        0 s (  0.00 min)
STRU_0.96        max_SCF: 25    SCF_not_converged   time:        0 s (  0.00 min)
STRU_0.98        max_SCF: 24    SCF_not_converged   time:        0 s (  0.00 min)
STRU_1.00        max_SCF: 27    SCF_not_converged   time:        0 s (  0.00 min)
STRU_1.02        max_SCF: 20    SCF_not_converged   time:        0 s (  0.00 min)
STRU_1.04        max_SCF: 27    SCF_not_converged   time:        0 s (  0.00 min)
STRU_1.06        max_SCF: 27    SCF_not_converged   time:        0 s (  0.00 min)
----------------------------------------
Max SCF steps in atompaw511 : 27
SCF not converged count    : 0
$\Delta$ 测试结果
1

========== Delta ==================
BandGap测试结果
1
2
3

========== Bandgap=================

=======END atompaw511 =======================

[ERROR] cat: ./atompaw511/Delta-out.txt: No such file or directory forrtl: severe (24): end-of-file during read, unit 11, file /data/home/yd100230/yd100230/workfiles/atompawfiles-0126/07-N_X_BCC/atompaw511/ENCUT1000/STRU_1.00/EIGENVAL Image PC Routine Line Source
vaspkit 00000000009AF6FB Unknown Unknown Unknown vaspkit 00000000009E7FF8 Unknown Unknown Unknown vaspkit 00000000006FDC46 read_eigenval_ 45 readeigenval.F90 vaspkit 00000000006CAE13 write_gap_ 10 readgap.F90 vaspkit 00000000006FA40E task_ 483 task.F90 vaspkit 00000000005E8B84 mainmenu_ 40 mainmenu.F90 vaspkit 00000000006BDC94 MAIN__ 29 main.F90 vaspkit 000000000040A762 Unknown Unknown Unknown libc-2.17.so 00007F33B1CBA555 __libc_start_main Unknown Unknown vaspkit 000000000040A669 Unknown Unknown Unknown

2. atompaw2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw512 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 27    SCF_not_converged   time:        0 s (  0.00 min)
STRU_0.96        max_SCF: 23    SCF_not_converged   time:        0 s (  0.00 min)
STRU_0.98        max_SCF: 19    SCF_not_converged   time:        0 s (  0.00 min)
STRU_1.00        max_SCF: 23    SCF_not_converged   time:        0 s (  0.00 min)
STRU_1.02        max_SCF: 21    SCF_not_converged   time:        0 s (  0.00 min)
STRU_1.04        max_SCF: 28    SCF_not_converged   time:        0 s (  0.00 min)
STRU_1.06        max_SCF: 23    SCF_not_converged   time:        0 s (  0.00 min)
----------------------------------------
Max SCF steps in atompaw512 : 28
SCF not converged count    : 0
$\Delta$ 测试结果
1

========== Delta ==================
BandGap测试结果
1
2
3

========== Bandgap=================

=======END atompaw512 =======================

[ERROR] cat: ./atompaw512/Delta-out.txt: No such file or directory forrtl: severe (24): end-of-file during read, unit 11, file /data/home/yd100230/yd100230/workfiles/atompawfiles-0126/07-N_X_BCC/atompaw512/ENCUT1000/STRU_1.00/EIGENVAL Image PC Routine Line Source
vaspkit 00000000009AF6FB Unknown Unknown Unknown vaspkit 00000000009E7FF8 Unknown Unknown Unknown vaspkit 00000000006FDC46 read_eigenval_ 45 readeigenval.F90 vaspkit 00000000006CAE13 write_gap_ 10 readgap.F90 vaspkit 00000000006FA40E task_ 483 task.F90 vaspkit 00000000005E8B84 mainmenu_ 40 mainmenu.F90 vaspkit 00000000006BDC94 MAIN__ 29 main.F90 vaspkit 000000000040A762 Unknown Unknown Unknown libc-2.17.so 00007F5BF1465555 __libc_start_main Unknown Unknown vaspkit 000000000040A669 Unknown Unknown Unknown

3. atompaw Mabinit2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw513 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 25    SCF_not_converged   time:        0 s (  0.00 min)
STRU_0.96        max_SCF: 27    SCF_not_converged   time:        0 s (  0.00 min)
STRU_0.98        max_SCF: 25    SCF_not_converged   time:        0 s (  0.00 min)
STRU_1.00        max_SCF: 28    SCF_not_converged   time:        0 s (  0.00 min)
STRU_1.02        max_SCF: 26    SCF_not_converged   time:        0 s (  0.00 min)
STRU_1.04        max_SCF: 26    SCF_not_converged   time:        0 s (  0.00 min)
STRU_1.06        max_SCF: 21    SCF_not_converged   time:        0 s (  0.00 min)
----------------------------------------
Max SCF steps in atompaw513 : 28
SCF not converged count    : 0
$\Delta$ 测试结果
1

========== Delta ==================
BandGap测试结果
1
2
3

========== Bandgap=================

=======END atompaw513 =======================

[ERROR] cat: ./atompaw513/Delta-out.txt: No such file or directory forrtl: severe (24): end-of-file during read, unit 11, file /data/home/yd100230/yd100230/workfiles/atompawfiles-0126/07-N_X_BCC/atompaw513/ENCUT1000/STRU_1.00/EIGENVAL Image PC Routine Line Source
vaspkit 00000000009AF6FB Unknown Unknown Unknown vaspkit 00000000009E7FF8 Unknown Unknown Unknown vaspkit 00000000006FDC46 read_eigenval_ 45 readeigenval.F90 vaspkit 00000000006CAE13 write_gap_ 10 readgap.F90 vaspkit 00000000006FA40E task_ 483 task.F90 vaspkit 00000000005E8B84 mainmenu_ 40 mainmenu.F90 vaspkit 00000000006BDC94 MAIN__ 29 main.F90 vaspkit 000000000040A762 Unknown Unknown Unknown libc-2.17.so 00007FD9E683E555 __libc_start_main Unknown Unknown vaspkit 000000000040A669 Unknown Unknown Unknown

N_GW_new-atompaw-2

1. atompaw2POTCAR with VASP Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw521 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 17    SCF_not_converged   time:        0 s (  0.00 min)
STRU_0.96        max_SCF: 18    SCF_not_converged   time:        0 s (  0.00 min)
STRU_0.98        max_SCF: 17    SCF_not_converged   time:        0 s (  0.00 min)
STRU_1.00        max_SCF: 16    SCF_not_converged   time:        0 s (  0.00 min)
STRU_1.02        max_SCF: 20    SCF_not_converged   time:        0 s (  0.00 min)
STRU_1.04        max_SCF: 18    SCF_not_converged   time:        0 s (  0.00 min)
STRU_1.06        max_SCF: 23    SCF_not_converged   time:        0 s (  0.00 min)
----------------------------------------
Max SCF steps in atompaw521 : 23
SCF not converged count    : 0
$\Delta$ 测试结果
1

========== Delta ==================
BandGap测试结果
1
2
3

========== Bandgap=================

=======END atompaw521 =======================

[ERROR] cat: ./atompaw521/Delta-out.txt: No such file or directory forrtl: severe (24): end-of-file during read, unit 11, file /data/home/yd100230/yd100230/workfiles/atompawfiles-0126/07-N_X_BCC/atompaw521/ENCUT1000/STRU_1.00/EIGENVAL Image PC Routine Line Source
vaspkit 00000000009AF6FB Unknown Unknown Unknown vaspkit 00000000009E7FF8 Unknown Unknown Unknown vaspkit 00000000006FDC46 read_eigenval_ 45 readeigenval.F90 vaspkit 00000000006CAE13 write_gap_ 10 readgap.F90 vaspkit 00000000006FA40E task_ 483 task.F90 vaspkit 00000000005E8B84 mainmenu_ 40 mainmenu.F90 vaspkit 00000000006BDC94 MAIN__ 29 main.F90 vaspkit 000000000040A762 Unknown Unknown Unknown libc-2.17.so 00007F676E58F555 __libc_start_main Unknown Unknown vaspkit 000000000040A669 Unknown Unknown Unknown

2. atompaw2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw522 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 18    SCF_not_converged   time:        0 s (  0.00 min)
STRU_0.96        max_SCF: 18    SCF_not_converged   time:        0 s (  0.00 min)
STRU_0.98        max_SCF: 18    SCF_not_converged   time:        0 s (  0.00 min)
STRU_1.00        max_SCF: 20    SCF_not_converged   time:        0 s (  0.00 min)
STRU_1.02        max_SCF: 19    SCF_not_converged   time:        0 s (  0.00 min)
STRU_1.04        max_SCF: 17    SCF_not_converged   time:        0 s (  0.00 min)
STRU_1.06        max_SCF: 12    SCF_not_converged   time:        0 s (  0.00 min)
----------------------------------------
Max SCF steps in atompaw522 : 20
SCF not converged count    : 0
$\Delta$ 测试结果
1

========== Delta ==================
BandGap测试结果
1
2
3

========== Bandgap=================

=======END atompaw522 =======================

[ERROR] cat: ./atompaw522/Delta-out.txt: No such file or directory forrtl: severe (24): end-of-file during read, unit 11, file /data/home/yd100230/yd100230/workfiles/atompawfiles-0126/07-N_X_BCC/atompaw522/ENCUT1000/STRU_1.00/EIGENVAL Image PC Routine Line Source
vaspkit 00000000009AF6FB Unknown Unknown Unknown vaspkit 00000000009E7FF8 Unknown Unknown Unknown vaspkit 00000000006FDC46 read_eigenval_ 45 readeigenval.F90 vaspkit 00000000006CAE13 write_gap_ 10 readgap.F90 vaspkit 00000000006FA40E task_ 483 task.F90 vaspkit 00000000005E8B84 mainmenu_ 40 mainmenu.F90 vaspkit 00000000006BDC94 MAIN__ 29 main.F90 vaspkit 000000000040A762 Unknown Unknown Unknown libc-2.17.so 00007F05649A7555 __libc_start_main Unknown Unknown vaspkit 000000000040A669 Unknown Unknown Unknown

3. atompaw Mabinit2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw523 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 13    SCF_not_converged   time:        0 s (  0.00 min)
STRU_0.96        max_SCF: 17    SCF_not_converged   time:        0 s (  0.00 min)
STRU_0.98        max_SCF: 17    SCF_not_converged   time:        0 s (  0.00 min)
STRU_1.00        max_SCF: 18    SCF_not_converged   time:        0 s (  0.00 min)
STRU_1.02        max_SCF: 16    SCF_not_converged   time:        0 s (  0.00 min)
STRU_1.04        max_SCF: 16    SCF_not_converged   time:        0 s (  0.00 min)
STRU_1.06        max_SCF: 14    SCF_not_converged   time:        0 s (  0.00 min)
----------------------------------------
Max SCF steps in atompaw523 : 18
SCF not converged count    : 0
$\Delta$ 测试结果
1

========== Delta ==================
BandGap测试结果
1
2
3

========== Bandgap=================

=======END atompaw523 =======================

[ERROR] cat: ./atompaw523/Delta-out.txt: No such file or directory forrtl: severe (24): end-of-file during read, unit 11, file /data/home/yd100230/yd100230/workfiles/atompawfiles-0126/07-N_X_BCC/atompaw523/ENCUT1000/STRU_1.00/EIGENVAL Image PC Routine Line Source
vaspkit 00000000009AF6FB Unknown Unknown Unknown vaspkit 00000000009E7FF8 Unknown Unknown Unknown vaspkit 00000000006FDC46 read_eigenval_ 45 readeigenval.F90 vaspkit 00000000006CAE13 write_gap_ 10 readgap.F90 vaspkit 00000000006FA40E task_ 483 task.F90 vaspkit 00000000005E8B84 mainmenu_ 40 mainmenu.F90 vaspkit 00000000006BDC94 MAIN__ 29 main.F90 vaspkit 000000000040A762 Unknown Unknown Unknown libc-2.17.so 00007F47F2633555 __libc_start_main Unknown Unknown vaspkit 000000000040A669 Unknown Unknown Unknown

6. N_h_GW

0. VASP N_h_GW/POTCAR

0. N_h_GW VASP PAW POTCAR

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw600 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   80.774 s (  1.35 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   80.911 s (  1.35 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   87.029 s (  1.45 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   82.247 s (  1.37 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   87.574 s (  1.46 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   83.325 s (  1.39 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   83.174 s (  1.39 min)
----------------------------------------
Max SCF steps in atompaw600 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.23986836    186.82180651    3.99980464     7.0518537017e-09

delta: 0.21493586 
nu: 0.07338224
epsilon: 0.04675868
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -56.2435
    Eigenvalue of VBM (eV):   56.2435
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.1955
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw600 =======================

N_h_GW-atompaw-1

1. atompaw2POTCAR with VASP Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw611 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   85.947 s (  1.43 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   81.221 s (  1.35 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   82.314 s (  1.37 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   82.271 s (  1.37 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   81.993 s (  1.37 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   87.657 s (  1.46 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   83.468 s (  1.39 min)
----------------------------------------
Max SCF steps in atompaw611 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.23898310    186.89911377    4.00373623     6.9922736472e-09

delta: 0.17979794 
nu: 0.06121869
epsilon: 0.03910764
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -56.2392
    Eigenvalue of VBM (eV):   56.2392
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.1899
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw611 =======================

2. atompaw2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw612 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   92.989 s (  1.55 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   92.960 s (  1.55 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   94.419 s (  1.57 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   93.699 s (  1.56 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   94.184 s (  1.57 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   95.007 s (  1.58 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   94.570 s (  1.58 min)
----------------------------------------
Max SCF steps in atompaw612 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.23902883    186.89525883    4.00371745     6.8903209571e-09

delta: 0.18163324 
nu: 0.06184484
epsilon: 0.03951692
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -56.2392
    Eigenvalue of VBM (eV):   56.2392
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.1899
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw612 =======================

3. atompaw Mabinit2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw613 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   97.528 s (  1.63 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   92.828 s (  1.55 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   93.517 s (  1.56 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   94.070 s (  1.57 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   99.443 s (  1.66 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   94.732 s (  1.58 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:  100.539 s (  1.68 min)
----------------------------------------
Max SCF steps in atompaw613 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.23902976    186.89583732    4.00303510     6.6491403677e-09

delta: 0.18160174 
nu: 0.06185897
epsilon: 0.03950559
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -56.2392
    Eigenvalue of VBM (eV):   56.2392
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.1900
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw613 =======================

N_h_GW-atompaw-2

1. atompaw2POTCAR with VASP Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw621 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   85.194 s (  1.42 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   85.409 s (  1.42 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   86.913 s (  1.45 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   87.093 s (  1.45 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   82.420 s (  1.37 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   87.747 s (  1.46 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   82.733 s (  1.38 min)
----------------------------------------
Max SCF steps in atompaw621 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.23895236    186.91727654    4.00204387     6.4841439703e-09

delta: 0.17849850 
nu: 0.06082207
epsilon: 0.03882822
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -56.2387
    Eigenvalue of VBM (eV):   56.2387
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.1896
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw621 =======================

2. atompaw2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw622 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   97.769 s (  1.63 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   92.424 s (  1.54 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   93.555 s (  1.56 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   95.276 s (  1.59 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   94.159 s (  1.57 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   94.619 s (  1.58 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:  100.150 s (  1.67 min)
----------------------------------------
Max SCF steps in atompaw622 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.23902177    186.91272689    4.00201313     6.4451531501e-09

delta: 0.18129244 
nu: 0.06177257
epsilon: 0.03943542
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -56.2387
    Eigenvalue of VBM (eV):   56.2387
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.1896
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw622 =======================

3. atompaw Mabinit2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw623 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   92.587 s (  1.54 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   97.766 s (  1.63 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   98.870 s (  1.65 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:  100.101 s (  1.67 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   99.538 s (  1.66 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   94.746 s (  1.58 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   96.385 s (  1.61 min)
----------------------------------------
Max SCF steps in atompaw623 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.23902039    186.91606365    4.00230318     6.6834643015e-09

delta: 0.18129283 
nu: 0.06175818
epsilon: 0.03943022
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -56.2388
    Eigenvalue of VBM (eV):   56.2388
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.1896
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw623 =======================

7. N_s_GW

0. VASP N_s_GW/POTCAR

0. N_s_GW VASP PAW POTCAR

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw700 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   74.313 s (  1.24 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   74.858 s (  1.25 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   74.867 s (  1.25 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   75.656 s (  1.26 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   76.050 s (  1.27 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   76.361 s (  1.27 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   82.687 s (  1.38 min)
----------------------------------------
Max SCF steps in atompaw700 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.24421975    186.97463967    4.02378573     1.4786637642e-08

delta: 0.39624634 
nu: 0.13354745
epsilon: 0.08608275
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -57.4657
    Eigenvalue of VBM (eV):   57.4657
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    7.1728
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw700 =======================

N_s_GW-atompaw-1

1. atompaw2POTCAR with VASP Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
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========== atompaw711 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 9     SCF_converged       time:   64.184 s (  1.07 min)
STRU_0.96        max_SCF: 9     SCF_converged       time:   64.041 s (  1.07 min)
STRU_0.98        max_SCF: 9     SCF_converged       time:   64.530 s (  1.08 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   81.309 s (  1.36 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   82.060 s (  1.37 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   82.164 s (  1.37 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   83.212 s (  1.39 min)
----------------------------------------
Max SCF steps in atompaw711 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.24360884    186.99748934    4.02100355     1.4445585878e-08

delta: 0.37119112 
nu: 0.12514595
epsilon: 0.08064781
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -57.4633
    Eigenvalue of VBM (eV):   57.4633
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    7.1697
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw711 =======================

2. atompaw2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
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12

========== atompaw712 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   79.107 s (  1.32 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   79.901 s (  1.33 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   79.538 s (  1.33 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   79.900 s (  1.33 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   80.984 s (  1.35 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   81.585 s (  1.36 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   86.329 s (  1.44 min)
----------------------------------------
Max SCF steps in atompaw712 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.24375098    186.98847052    4.02295557     1.2009502364e-08

delta: 0.37713294 
nu: 0.12709603
epsilon: 0.08193852
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -57.4633
    Eigenvalue of VBM (eV):   57.4633
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    7.1696
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw712 =======================

3. atompaw Mabinit2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
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========== atompaw713 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   79.467 s (  1.32 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   84.570 s (  1.41 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   85.825 s (  1.43 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   80.188 s (  1.34 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   80.421 s (  1.34 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   80.997 s (  1.35 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   80.887 s (  1.35 min)
----------------------------------------
Max SCF steps in atompaw713 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.24376274    186.98836907    4.02307196     1.2153181661e-08

delta: 0.37762508 
nu: 0.12725824
epsilon: 0.08204237
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -57.4633
    Eigenvalue of VBM (eV):   57.4633
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    7.1696
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw713 =======================

N_s_GW-atompaw-2

1. atompaw2POTCAR with VASP Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
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========== atompaw721 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   74.378 s (  1.24 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   80.132 s (  1.34 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   81.029 s (  1.35 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   81.755 s (  1.36 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   82.226 s (  1.37 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   83.066 s (  1.38 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   82.066 s (  1.37 min)
----------------------------------------
Max SCF steps in atompaw721 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.24363862    187.00998213    4.02606046     1.7247548349e-08

delta: 0.37305622 
nu: 0.12557286
epsilon: 0.08104832
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -57.4627
    Eigenvalue of VBM (eV):   57.4627
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    7.1682
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw721 =======================

2. atompaw2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
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========== atompaw722 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   78.528 s (  1.31 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   78.879 s (  1.31 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   79.604 s (  1.33 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   80.461 s (  1.34 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   80.325 s (  1.34 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   80.797 s (  1.35 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   81.145 s (  1.35 min)
----------------------------------------
Max SCF steps in atompaw722 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.24371982    187.00523566    4.02598308     1.7209691128e-08

delta: 0.37632413 
nu: 0.12668671
epsilon: 0.08175921
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -57.4627
    Eigenvalue of VBM (eV):   57.4627
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    7.1682
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw722 =======================

3. atompaw Mabinit2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
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========== atompaw723 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   78.752 s (  1.31 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   79.755 s (  1.33 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   79.668 s (  1.33 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   80.332 s (  1.34 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   81.129 s (  1.35 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   80.980 s (  1.35 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   80.592 s (  1.34 min)
----------------------------------------
Max SCF steps in atompaw723 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.24373480    186.98926562    4.02601268     1.4563198443e-08

delta: 0.37681145 
nu: 0.12687440
epsilon: 0.08186688
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -57.4627
    Eigenvalue of VBM (eV):   57.4627
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    7.1682
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw723 =======================

8. N-hu

0. VASP N-hu/POTCAR

0. N-hu VASP PAW POTCAR

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
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========== atompaw800 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   71.978 s (  1.20 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   72.354 s (  1.21 min)
STRU_0.98        max_SCF: 9     SCF_converged       time:   66.920 s (  1.12 min)
STRU_1.00        max_SCF: 9     SCF_converged       time:   62.979 s (  1.05 min)
STRU_1.02        max_SCF: 9     SCF_converged       time:   67.694 s (  1.13 min)
STRU_1.04        max_SCF: 9     SCF_converged       time:   64.004 s (  1.07 min)
STRU_1.06        max_SCF: 9     SCF_converged       time:   64.156 s (  1.07 min)
----------------------------------------
Max SCF steps in atompaw800 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.23831135    186.91286950    4.01186914     1.4843618782e-08

delta: 0.15337469 
nu: 0.05196927
epsilon: 0.03336995
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -55.9963
    Eigenvalue of VBM (eV):   55.9963
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    5.7871
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw800 =======================

N-hu-atompaw-1

1. atompaw2POTCAR with VASP Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
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========== atompaw811 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 0     SCF_not_converged   time:        0 s (  0.00 min)
STRU_0.96        max_SCF: 0     SCF_not_converged   time:        0 s (  0.00 min)
STRU_0.98        max_SCF: 0     SCF_not_converged   time:        0 s (  0.00 min)
STRU_1.00        max_SCF: 0     SCF_not_converged   time:        0 s (  0.00 min)
STRU_1.02        max_SCF: 0     SCF_not_converged   time:        0 s (  0.00 min)
STRU_1.04        max_SCF: 0     SCF_not_converged   time:        0 s (  0.00 min)
STRU_1.06        max_SCF: 0     SCF_not_converged   time:        0 s (  0.00 min)
----------------------------------------
Max SCF steps in atompaw811 : 0
SCF not converged count    : 0
$\Delta$ 测试结果
1

========== Delta ==================
BandGap测试结果
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========== Bandgap=================

=======END atompaw811 =======================

[ERROR] cat: ./atompaw811/Delta-out.txt: No such file or directory forrtl: severe (24): end-of-file during read, unit 11, file /data/home/yd100230/yd100230/workfiles/atompawfiles-0126/07-N_X_BCC/atompaw811/ENCUT1000/STRU_1.00/EIGENVAL Image PC Routine Line Source
vaspkit 00000000009AF6FB Unknown Unknown Unknown vaspkit 00000000009E7FF8 Unknown Unknown Unknown vaspkit 0000000000702BD4 initialize_band_ 146 readeigenval.F90 vaspkit 00000000006CAE03 write_gap_ 9 readgap.F90 vaspkit 00000000006FA40E task_ 483 task.F90 vaspkit 00000000005E8B84 mainmenu_ 40 mainmenu.F90 vaspkit 00000000006BDC94 MAIN__ 29 main.F90 vaspkit 000000000040A762 Unknown Unknown Unknown libc-2.17.so 00007F9A7E17C555 __libc_start_main Unknown Unknown vaspkit 000000000040A669 Unknown Unknown Unknown

2. atompaw2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
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========== atompaw812 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 9     SCF_converged       time:   66.906 s (  1.12 min)
STRU_0.96        max_SCF: 9     SCF_converged       time:   67.317 s (  1.12 min)
STRU_0.98        max_SCF: 9     SCF_converged       time:   62.817 s (  1.05 min)
STRU_1.00        max_SCF: 9     SCF_converged       time:   63.687 s (  1.06 min)
STRU_1.02        max_SCF: 9     SCF_converged       time:   63.460 s (  1.06 min)
STRU_1.04        max_SCF: 9     SCF_converged       time:   68.537 s (  1.14 min)
STRU_1.06        max_SCF: 9     SCF_converged       time:   64.244 s (  1.07 min)
----------------------------------------
Max SCF steps in atompaw812 : 9
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.21142915    186.83834030    4.01223443     1.1831364024e-08

delta: 0.94405465 
nu: 0.32022217
epsilon: 0.20479968
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -56.7643
    Eigenvalue of VBM (eV):   56.7643
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.7335
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw812 =======================

3. atompaw Mabinit2POTCAR with atompaw Grid

$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果

收敛步数
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========== atompaw813 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 9     SCF_converged       time:   62.919 s (  1.05 min)
STRU_0.96        max_SCF: 9     SCF_converged       time:   62.891 s (  1.05 min)
STRU_0.98        max_SCF: 9     SCF_converged       time:   67.435 s (  1.12 min)
STRU_1.00        max_SCF: 9     SCF_converged       time:   63.777 s (  1.06 min)
STRU_1.02        max_SCF: 9     SCF_converged       time:   64.682 s (  1.08 min)
STRU_1.04        max_SCF: 9     SCF_converged       time:   69.411 s (  1.16 min)
STRU_1.06        max_SCF: 9     SCF_converged       time:   64.466 s (  1.07 min)
----------------------------------------
Max SCF steps in atompaw813 : 9
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for N_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     7.23455856    186.78757086    4.01773515   
fitted        7.21166532    186.87767749    4.03656043     3.9766078191e-07

delta: 0.93171470 
nu: 0.31695563
epsilon: 0.20211324
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):  -56.7643
    Eigenvalue of VBM (eV):   56.7643
    Eigenvalue of CBM (eV):    0.0000
         Fermi Energy (eV):    6.7335
 Band Indexes of VBM & CBM:    0    0
  Kpt Indexes of VBM & CBM: 5287    1
   Location of VBM (frac.): -0.253968  0.253968  0.238095
   Location of CBM (frac.):  0.000000  0.000000  0.000000

=======END atompaw813 =======================
CATALOG
    FEATURED TAGS
    LVCSH QUANTUM ESPRESSO VASP AtomPAW PAW POTCAR Wannier Fortran QE 激活秘钥 DFPT 安装 EPW Endnote X20 Visual Studio WSL phonon
    FRIENDS