PAW POTCAR AtomPAW VASP

使用Atompaw来创建VASP格式C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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      6    C_GW_new          387   0.274818827895E-04          11.64000953
      6    C_GW              387   0.274818827895E-04          11.64000953
      6    C_h_GW            387   0.274818827895E-04          11.64000953
      6    C_h               387   0.274818827895E-04          11.64000953
      6    C                 387   0.274818827895E-04          11.64000953
      6    C_s_GW            387   0.274818827895E-04          11.64000953
      6    C_s               387   0.274818827895E-04          11.64000953

VASP bessel $V_{loc}$

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   6 C_h_GW                      RCLOC = 0.804
   6 C_s_GW                      RCLOC = 0.702
   6 C_s                         RCLOC = 0.804

Materials Cloud测试赝势选择

Matetials Cloud测试试用的赝势

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  {
    "atomic_number": 6,
    "element": "C",
    "potcars": [
      {
        "title": "PAW_PBE C_GW 28Sep2005",
        "all_attributes": {
          "title": "PAW_PBE C_GW 28Sep2005",
          "symbol": "C_GW",
          "element": "C",
          "full_name": "C_GW",
          "functional": "PBE",
          "potential_set": "vasp",
          "_MODEL_VERSION": 1,
          "original_filename": "vasp/C_GW/POTCAR"
        }
      }
    ]
  },

Materials Cloud $\Delta$ 图片

https://acwf-verification.materialscloud.org/ ![[Pasted image 20260330163140.png]] ![[Pasted image 20260330163156.png]]

$\Delta$ of simple cubic

0.069

$\Delta$ of BCC

0.0631

$\Delta$ of diamond

0.0323

$\Delta$ of FCC

0.0636

🧪 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. C

Rank Case Δ ν ε SCF Time(s) Score Rating
🥇 atompaw121 0.394 0.073 0.047 12.0 60.8 1.10 🟡⭐⭐⭐⭐
🥈 atompaw122 0.405 0.075 0.048 11.0 62.7 1.12 🟡⭐⭐⭐⭐
🥉 atompaw111 0.408 0.076 0.049 11.0 58.7 1.12 🟡⭐⭐⭐⭐
4 atompaw123 0.406 0.075 0.048 11.0 62.6 1.12 🟡⭐⭐⭐⭐
5 atompaw100 0.415 0.077 0.050 12.0 61.2 1.15 🟡⭐⭐⭐⭐
6 atompaw112 0.423 0.078 0.050 11.0 62.6 1.16 🟡⭐⭐⭐⭐
7 atompaw113 0.424 0.078 0.051 11.0 62.4 1.16 🟡⭐⭐⭐⭐

🏆 Best: atompaw121 (🟡⭐⭐⭐⭐)

🧱 2. C_s

Rank Case Δ ν ε SCF Time(s) Score Rating
🥇 atompaw221 1.958 0.361 0.232 12.0 66.1 4.61 🔴⭐
🥈 atompaw222 1.983 0.366 0.235 12.0 70.6 4.67 🔴⭐
🥉 atompaw223 1.984 0.366 0.235 12.0 70.9 4.67 🔴⭐
4 atompaw211 2.061 0.380 0.244 12.0 65.1 4.84 🔴⭐
5 atompaw200 2.064 0.380 0.244 12.0 66.4 4.85 🔴⭐
6 atompaw212 2.104 0.388 0.249 12.0 70.1 4.94 🔴⭐
7 atompaw213 2.105 0.388 0.249 12.0 70.6 4.94 🔴⭐

🏆 Best: atompaw221 (🔴⭐)

🧱 3. C_h

Rank Case Δ ν ε SCF Time(s) Score Rating
🥇 atompaw331 0.029 0.007 0.003 11.0 60.1 0.27 🟢⭐⭐⭐⭐⭐
🥈 atompaw311 0.029 0.007 0.004 11.0 59.8 0.27 🟢⭐⭐⭐⭐⭐
🥉 atompaw332 0.032 0.008 0.004 11.0 64.4 0.29 🟢⭐⭐⭐⭐⭐
4 atompaw333 0.033 0.008 0.004 11.0 64.2 0.29 🟢⭐⭐⭐⭐⭐
5 atompaw312 0.034 0.008 0.004 11.0 64.1 0.29 🟢⭐⭐⭐⭐⭐
6 atompaw313 0.035 0.008 0.004 11.0 64.1 0.29 🟢⭐⭐⭐⭐⭐
7 atompaw300 0.096 0.018 0.011 11.0 59.9 0.42 🟢⭐⭐⭐⭐⭐
8 atompaw321 4.562 0.848 0.526 11.0 59.3 10.39 🔴⭐
9 atompaw322 4.565 0.848 0.526 11.0 60.9 10.40 🔴⭐
10 atompaw323 4.577 0.851 0.527 11.0 60.9 10.43 🔴⭐

🏆 Best: atompaw331 (🟢⭐⭐⭐⭐⭐)

🧱 4. C _GW

Rank Case Δ ν ε SCF Time(s) Score Rating
🥇 atompaw400 0.032 0.006 0.004 11.0 61.9 0.28 🟢⭐⭐⭐⭐⭐
🥈 atompaw433 1.119 0.208 0.133 11.0 71.1 2.73 🟠⭐⭐⭐
🥉 atompaw432 1.121 0.208 0.134 11.0 71.2 2.74 🟠⭐⭐⭐
4 atompaw431 1.128 0.209 0.134 11.0 66.5 2.74 🟠⭐⭐⭐

🏆 Best: atompaw400 (🟢⭐⭐⭐⭐⭐)

🧱 5. C_GW_new

Rank Case Δ ν ε SCF Time(s) Score Rating
🥇 atompaw500 0.040 0.008 0.005 12.0 74.9 0.33 🟢⭐⭐⭐⭐⭐
🥈 atompaw511 1.421 0.265 0.169 12.3 79.1 3.44 🟠⭐⭐⭐
🥉 atompaw513 1.420 0.265 0.169 12.7 95.4 3.47 🟠⭐⭐⭐
4 atompaw512 1.421 0.265 0.169 12.7 95.4 3.47 🟠⭐⭐⭐
5 atompaw521 1.616 0.300 0.192 12.0 78.7 3.87 🟠⭐⭐⭐
6 atompaw523 1.617 0.300 0.192 12.0 92.1 3.89 🟠⭐⭐⭐
7 atompaw522 1.617 0.300 0.192 12.0 92.1 3.89 🟠⭐⭐⭐

🏆 Best: atompaw500 (🟢⭐⭐⭐⭐⭐)

🧱 6. C_s_GW

Rank Case Δ ν ε SCF Time(s) Score Rating
🥇 atompaw621 1.197 0.223 0.143 11.7 72.5 2.92 🟠⭐⭐⭐
🥈 atompaw611 1.200 0.224 0.143 12.0 75.4 2.93 🟠⭐⭐⭐
🥉 atompaw612 1.200 0.224 0.143 12.0 80.6 2.94 🟠⭐⭐⭐
4 atompaw613 1.201 0.224 0.143 12.0 80.3 2.94 🟠⭐⭐⭐
5 atompaw622 1.208 0.225 0.144 11.6 76.5 2.95 🟠⭐⭐⭐
6 atompaw623 1.209 0.225 0.144 11.6 76.8 2.95 🟠⭐⭐⭐
7 atompaw600 1.271 0.237 0.151 12.1 74.8 3.09 🟠⭐⭐⭐

🏆 Best: atompaw621 (🟠⭐⭐⭐)

🧱 7. C_h_GW

Rank Case Δ ν ε SCF Time(s) Score Rating
🥇 atompaw700 0.032 0.006 0.004 11.0 72.3 0.30 🟢⭐⭐⭐⭐⭐
🥈 atompaw713 0.166 0.031 0.020 12.0 92.8 0.64 🟢⭐⭐⭐⭐⭐
🥉 atompaw721 0.182 0.033 0.022 12.0 78.5 0.65 🟢⭐⭐⭐⭐⭐
4 atompaw723 0.173 0.032 0.021 12.0 92.0 0.66 🟢⭐⭐⭐⭐⭐
5 atompaw712 0.174 0.032 0.021 12.0 92.1 0.66 🟢⭐⭐⭐⭐⭐
6 atompaw722 0.174 0.032 0.021 12.0 92.7 0.66 🟢⭐⭐⭐⭐⭐
7 atompaw711 0.195 0.036 0.023 13.1 82.4 0.70 🟢⭐⭐⭐⭐⭐

🏆 Best: atompaw700 (🟢⭐⭐⭐⭐⭐)

🧱 8. C_hu

Rank Case Δ ν ε SCF Time(s) Score Rating
🥇 atompaw811 0.520 0.097 0.062 11.0 57.8 1.37 🟡⭐⭐⭐⭐
🥈 atompaw812 0.532 0.100 0.064 11.0 59.4 1.40 🟡⭐⭐⭐⭐
🥉 atompaw813 0.533 0.100 0.064 11.0 59.1 1.40 🟡⭐⭐⭐⭐

🏆 Best: atompaw811 (🟡⭐⭐⭐⭐)

🌍 Global Top 5

Rank Scheme Case Score Rating
🥇 3. C_h atompaw331 0.27 🟢⭐⭐⭐⭐⭐
🥈 3. C_h atompaw311 0.27 🟢⭐⭐⭐⭐⭐
🥉 4. C _GW atompaw400 0.28 🟢⭐⭐⭐⭐⭐
4 3. C_h atompaw332 0.29 🟢⭐⭐⭐⭐⭐
5 3. C_h atompaw333 0.29 🟢⭐⭐⭐⭐⭐

1. C

0. VASP C/POTCAR

0. C 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: 12    SCF_converged       time:   60.831 s (  1.01 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   60.544 s (  1.01 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   60.588 s (  1.01 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   61.537 s (  1.03 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   62.007 s (  1.03 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   61.701 s (  1.03 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   61.395 s (  1.02 min)
----------------------------------------
Max SCF steps in atompaw100 : 12
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.69924243    433.65006868    3.71022578     6.1166983344e-09

delta: 0.41517582 
nu: 0.07680749
epsilon: 0.04952531
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1206
    Eigenvalue of VBM (eV):    9.6583
    Eigenvalue of CBM (eV):   13.7790
         Fermi Energy (eV):   10.8166
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

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

C-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:   58.103 s (  0.97 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   58.577 s (  0.98 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   58.086 s (  0.97 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   58.153 s (  0.97 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   58.681 s (  0.98 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   59.303 s (  0.99 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   59.855 s (  1.00 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.69916810    433.69565408    3.70816111     5.0174118298e-09

delta: 0.40801136 
nu: 0.07553954
epsilon: 0.04867437
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1204
    Eigenvalue of VBM (eV):   11.2142
    Eigenvalue of CBM (eV):   15.3347
         Fermi Energy (eV):   12.3706
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  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:   61.867 s (  1.03 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   62.494 s (  1.04 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   62.644 s (  1.04 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   62.934 s (  1.05 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   62.629 s (  1.04 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   62.976 s (  1.05 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   62.747 s (  1.05 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.69932276    433.69186641    3.70809836     5.0066673075e-09

delta: 0.42259042 
nu: 0.07824423
epsilon: 0.05041194
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1205
    Eigenvalue of VBM (eV):   11.2142
    Eigenvalue of CBM (eV):   15.3347
         Fermi Energy (eV):   12.3706
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  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:   61.563 s (  1.03 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   62.273 s (  1.04 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   62.164 s (  1.04 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   61.945 s (  1.03 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   62.413 s (  1.04 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   63.144 s (  1.05 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   63.256 s (  1.05 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.69933494    433.68782561    3.70789955     4.9038944231e-09

delta: 0.42367823 
nu: 0.07845448
epsilon: 0.05053813
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1205
    Eigenvalue of VBM (eV):   11.2143
    Eigenvalue of CBM (eV):   15.3347
         Fermi Energy (eV):   12.3706
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

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

C-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: 12    SCF_converged       time:   60.211 s (  1.00 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   60.527 s (  1.01 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   60.693 s (  1.01 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   60.970 s (  1.02 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   61.098 s (  1.02 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   61.064 s (  1.02 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   61.366 s (  1.02 min)
----------------------------------------
Max SCF steps in atompaw121 : 12
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.69901305    433.69380064    3.70971452     5.4114491157e-09

delta: 0.39365685 
nu: 0.07282397
epsilon: 0.04695945
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1205
    Eigenvalue of VBM (eV):   11.2160
    Eigenvalue of CBM (eV):   15.3365
         Fermi Energy (eV):   12.3725
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  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:   62.280 s (  1.04 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   62.163 s (  1.04 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   62.179 s (  1.04 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   62.613 s (  1.04 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   62.838 s (  1.05 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   63.177 s (  1.05 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   63.442 s (  1.06 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.69912816    433.69504600    3.70966606     5.3856177575e-09

delta: 0.40453057 
nu: 0.07483976
epsilon: 0.04825601
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1206
    Eigenvalue of VBM (eV):   11.2159
    Eigenvalue of CBM (eV):   15.3365
         Fermi Energy (eV):   12.3724
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  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:   61.507 s (  1.03 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   61.795 s (  1.03 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   62.867 s (  1.05 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   62.619 s (  1.04 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   63.156 s (  1.05 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   63.425 s (  1.06 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   63.090 s (  1.05 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.69914140    433.69617071    3.70935592     5.2917792067e-09

delta: 0.40572735 
nu: 0.07507248
epsilon: 0.04839808
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1206
    Eigenvalue of VBM (eV):   11.2160
    Eigenvalue of CBM (eV):   15.3365
         Fermi Energy (eV):   12.3724
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

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

2. C_s

0. VASP C_s/POTCAR

0. C_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

========== atompaw200 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 12    SCF_converged       time:   65.159 s (  1.09 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   65.707 s (  1.10 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   65.793 s (  1.10 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   66.432 s (  1.11 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   66.977 s (  1.12 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   67.465 s (  1.12 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   67.461 s (  1.12 min)
----------------------------------------
Max SCF steps in atompaw200 : 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.71656119    434.25762782    3.74821838     3.3000374230e-09

delta: 2.06435889 
nu: 0.38027264
epsilon: 0.24403733
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1324
    Eigenvalue of VBM (eV):   11.1456
    Eigenvalue of CBM (eV):   15.2780
         Fermi Energy (eV):   12.2805
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

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

C_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

========== atompaw211 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 12    SCF_converged       time:   64.457 s (  1.07 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   64.442 s (  1.07 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   64.322 s (  1.07 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   65.249 s (  1.09 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   65.519 s (  1.09 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   65.788 s (  1.10 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   65.741 s (  1.10 min)
----------------------------------------
Max SCF steps in atompaw211 : 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.71655018    434.01517224    3.74342471     3.1400996062e-09

delta: 2.06056708 
nu: 0.38000304
epsilon: 0.24366393
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1318
    Eigenvalue of VBM (eV):   11.1415
    Eigenvalue of CBM (eV):   15.2734
         Fermi Energy (eV):   12.2769
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  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: 12    SCF_converged       time:   69.112 s (  1.15 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   69.294 s (  1.15 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   70.036 s (  1.17 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   70.153 s (  1.17 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   70.516 s (  1.18 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   71.273 s (  1.19 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   70.330 s (  1.17 min)
----------------------------------------
Max SCF steps in atompaw212 : 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.71701601    433.96500040    3.74330607     3.1234881132e-09

delta: 2.10423489 
nu: 0.38813653
epsilon: 0.24875875
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1318
    Eigenvalue of VBM (eV):   11.1416
    Eigenvalue of CBM (eV):   15.2734
         Fermi Energy (eV):   12.2769
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  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: 12    SCF_converged       time:   69.525 s (  1.16 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   70.249 s (  1.17 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   70.414 s (  1.17 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   71.461 s (  1.19 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   71.482 s (  1.19 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   71.081 s (  1.18 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   70.057 s (  1.17 min)
----------------------------------------
Max SCF steps in atompaw213 : 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.71702455    433.96459903    3.74348391     3.2173316907e-09

delta: 2.10507542 
nu: 0.38828578
epsilon: 0.24885563
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1318
    Eigenvalue of VBM (eV):   11.1416
    Eigenvalue of CBM (eV):   15.2734
         Fermi Energy (eV):   12.2769
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

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

C_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

========== atompaw221 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 12    SCF_converged       time:   65.576 s (  1.09 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   66.412 s (  1.11 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   65.515 s (  1.09 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   67.152 s (  1.12 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   65.611 s (  1.09 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   66.048 s (  1.10 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   66.502 s (  1.11 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.71546855    434.01704818    3.74367595     3.4326849403e-09

delta: 1.95833159 
nu: 0.36108664
epsilon: 0.23175416
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1328
    Eigenvalue of VBM (eV):   11.1459
    Eigenvalue of CBM (eV):   15.2787
         Fermi Energy (eV):   12.2818
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  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: 12    SCF_converged       time:   69.834 s (  1.16 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   69.915 s (  1.17 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   70.231 s (  1.17 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   70.743 s (  1.18 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   71.191 s (  1.19 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   70.951 s (  1.18 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   71.633 s (  1.19 min)
----------------------------------------
Max SCF steps in atompaw222 : 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.71572719    433.99662774    3.74358706     3.4098280067e-09

delta: 1.98262881 
nu: 0.36560473
epsilon: 0.23459296
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1328
    Eigenvalue of VBM (eV):   11.1460
    Eigenvalue of CBM (eV):   15.2787
         Fermi Energy (eV):   12.2818
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  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: 12    SCF_converged       time:   70.182 s (  1.17 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   70.031 s (  1.17 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   70.981 s (  1.18 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   70.736 s (  1.18 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   70.883 s (  1.18 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   71.490 s (  1.19 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   72.071 s (  1.20 min)
----------------------------------------
Max SCF steps in atompaw223 : 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.71573729    433.99641262    3.74336362     3.2212740592e-09

delta: 1.98353774 
nu: 0.36578134
epsilon: 0.23469842
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1328
    Eigenvalue of VBM (eV):   11.1460
    Eigenvalue of CBM (eV):   15.2788
         Fermi Energy (eV):   12.2818
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

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

3. C_h

0. VASP C_h/POTCAR

0. C_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

========== atompaw300 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   59.169 s (  0.99 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   59.450 s (  0.99 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   59.685 s (  0.99 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   60.448 s (  1.01 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   59.837 s (  1.00 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   60.294 s (  1.00 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   60.390 s (  1.01 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.69587068    433.57713833    3.70583951     5.3852886595e-09

delta: 0.09552751 
nu: 0.01789184
epsilon: 0.01139757
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1268
    Eigenvalue of VBM (eV):   10.8692
    Eigenvalue of CBM (eV):   14.9961
         Fermi Energy (eV):   11.8944
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

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

C_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

========== atompaw311 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   58.902 s (  0.98 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   58.762 s (  0.98 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   60.148 s (  1.00 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   60.323 s (  1.01 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   60.445 s (  1.01 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   60.122 s (  1.00 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   60.215 s (  1.00 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.69510879    433.79186997    3.70803822     6.2812081733e-09

delta: 0.02891737 
nu: 0.00747301
epsilon: 0.00350173
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1264
    Eigenvalue of VBM (eV):   12.0753
    Eigenvalue of CBM (eV):   16.2017
         Fermi Energy (eV):   13.1005
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  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:   63.845 s (  1.06 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   63.262 s (  1.05 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   64.288 s (  1.07 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   64.319 s (  1.07 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   63.896 s (  1.06 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   64.589 s (  1.08 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   64.268 s (  1.07 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.69517290    433.79655435    3.70801343     6.2947443265e-09

delta: 0.03427608 
nu: 0.00818852
epsilon: 0.00405426
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1265
    Eigenvalue of VBM (eV):   12.0752
    Eigenvalue of CBM (eV):   16.2017
         Fermi Energy (eV):   13.1005
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  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:   63.524 s (  1.06 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   63.840 s (  1.06 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   64.212 s (  1.07 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   64.088 s (  1.07 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   64.493 s (  1.07 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   64.299 s (  1.07 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   64.508 s (  1.08 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.69518041    433.79602090    3.70792227     6.2819456497e-09

delta: 0.03488439 
nu: 0.00826879
epsilon: 0.00411812
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1265
    Eigenvalue of VBM (eV):   12.0752
    Eigenvalue of CBM (eV):   16.2017
         Fermi Energy (eV):   13.1005
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

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

C_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

========== atompaw321 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   58.109 s (  0.97 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   58.378 s (  0.97 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   59.019 s (  0.98 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   59.528 s (  0.99 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   59.946 s (  1.00 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   60.153 s (  1.00 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   59.704 s (  1.00 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.74333797    431.20188726    3.71954379     3.7692473848e-09

delta: 4.56164350 
nu: 0.84772694
epsilon: 0.52556083
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1802
    Eigenvalue of VBM (eV):    9.2909
    Eigenvalue of CBM (eV):   13.4711
         Fermi Energy (eV):   10.4275
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  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:   60.380 s (  1.01 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   59.744 s (  1.00 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   60.743 s (  1.01 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   60.598 s (  1.01 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   61.879 s (  1.03 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   61.561 s (  1.03 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   61.288 s (  1.02 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.74337457    431.20949238    3.71953730     3.7755512206e-09

delta: 4.56516530 
nu: 0.84836158
epsilon: 0.52593443
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1802
    Eigenvalue of VBM (eV):    9.2909
    Eigenvalue of CBM (eV):   13.4711
         Fermi Energy (eV):   10.4275
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  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:   60.062 s (  1.00 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   60.062 s (  1.00 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   60.815 s (  1.01 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   61.195 s (  1.02 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   61.039 s (  1.02 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   61.394 s (  1.02 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   61.811 s (  1.03 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.74350390    431.19392952    3.71949700     3.6873489319e-09

delta: 4.57719864 
nu: 0.85061747
epsilon: 0.52723127
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1800
    Eigenvalue of VBM (eV):    9.2911
    Eigenvalue of CBM (eV):   13.4711
         Fermi Energy (eV):   10.4275
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

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

C_h-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

========== atompaw331 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   58.991 s (  0.98 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   59.433 s (  0.99 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   59.827 s (  1.00 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   60.778 s (  1.01 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   60.192 s (  1.00 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   60.102 s (  1.00 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   61.417 s (  1.02 min)
----------------------------------------
Max SCF steps in atompaw331 : 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.69510866    433.77296200    3.70801047     5.6443382432e-09

delta: 0.02854551 
nu: 0.00729084
epsilon: 0.00338951
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1264
    Eigenvalue of VBM (eV):   12.0764
    Eigenvalue of CBM (eV):   16.2028
         Fermi Energy (eV):   13.1017
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

=======END atompaw331 =======================

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

========== atompaw332 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   63.412 s (  1.06 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   63.470 s (  1.06 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   64.869 s (  1.08 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   65.080 s (  1.08 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   64.809 s (  1.08 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   64.896 s (  1.08 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   64.490 s (  1.07 min)
----------------------------------------
Max SCF steps in atompaw332 : 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.69515466    433.78001422    3.70799775     5.6402691686e-09

delta: 0.03245650 
nu: 0.00783798
epsilon: 0.00388123
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1265
    Eigenvalue of VBM (eV):   12.0764
    Eigenvalue of CBM (eV):   16.2028
         Fermi Energy (eV):   13.1016
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

=======END atompaw332 =======================

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

========== atompaw333 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   64.035 s (  1.07 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   63.880 s (  1.06 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   63.619 s (  1.06 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   64.535 s (  1.08 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   64.412 s (  1.07 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   64.382 s (  1.07 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   64.697 s (  1.08 min)
----------------------------------------
Max SCF steps in atompaw333 : 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.69516256    433.77934394    3.70783664     5.5702237777e-09

delta: 0.03307939 
nu: 0.00791989
epsilon: 0.00402912
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1265
    Eigenvalue of VBM (eV):   12.0764
    Eigenvalue of CBM (eV):   16.2029
         Fermi Energy (eV):   13.1016
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

=======END atompaw333 =======================

4. C _GW

0. VASP C _GW/POTCAR

0. C _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:   61.148 s (  1.02 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   61.445 s (  1.02 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   61.921 s (  1.03 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   62.050 s (  1.03 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   62.349 s (  1.04 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   62.084 s (  1.03 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   62.251 s (  1.04 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.69453364    433.33254516    3.70694678     5.3644598853e-09

delta: 0.03227450 
nu: 0.00606106
epsilon: 0.00387814
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1202
    Eigenvalue of VBM (eV):    9.6915
    Eigenvalue of CBM (eV):   13.8117
         Fermi Energy (eV):   10.8449
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

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

C _GW-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

========== atompaw431 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   66.060 s (  1.10 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   65.952 s (  1.10 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   66.218 s (  1.10 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   66.373 s (  1.11 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   66.651 s (  1.11 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   67.359 s (  1.12 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   66.673 s (  1.11 min)
----------------------------------------
Max SCF steps in atompaw431 : 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.68296815    433.60927274    3.68930272     4.8555942122e-09

delta: 1.12765676 
nu: 0.20933571
epsilon: 0.13448163
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1255
    Eigenvalue of VBM (eV):   11.2142
    Eigenvalue of CBM (eV):   15.3397
         Fermi Energy (eV):   12.3533
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

=======END atompaw431 =======================

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

========== atompaw432 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   69.735 s (  1.16 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   69.977 s (  1.17 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   71.384 s (  1.19 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   71.564 s (  1.19 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   70.923 s (  1.18 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   72.313 s (  1.21 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   72.451 s (  1.21 min)
----------------------------------------
Max SCF steps in atompaw432 : 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.68303882    433.61744074    3.68927439     4.8642630453e-09

delta: 1.12095745 
nu: 0.20809423
epsilon: 0.13368688
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1256
    Eigenvalue of VBM (eV):   11.2142
    Eigenvalue of CBM (eV):   15.3397
         Fermi Energy (eV):   12.3532
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

=======END atompaw432 =======================

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

========== atompaw433 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   70.547 s (  1.18 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   71.037 s (  1.18 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   70.181 s (  1.17 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   70.398 s (  1.17 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   71.247 s (  1.19 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   72.212 s (  1.20 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   71.987 s (  1.20 min)
----------------------------------------
Max SCF steps in atompaw433 : 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.68306227    433.61509313    3.68895802     4.7590853932e-09

delta: 1.11880975 
nu: 0.20768138
epsilon: 0.13343026
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1256
    Eigenvalue of VBM (eV):   11.2142
    Eigenvalue of CBM (eV):   15.3397
         Fermi Energy (eV):   12.3532
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

=======END atompaw433 =======================

5. C_GW_new

0. VASP C_GW_new/POTCAR

0. C_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: 12    SCF_converged       time:   75.264 s (  1.25 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   74.176 s (  1.24 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   74.700 s (  1.25 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   74.713 s (  1.25 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   75.144 s (  1.25 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   75.102 s (  1.25 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   75.175 s (  1.25 min)
----------------------------------------
Max SCF steps in atompaw500 : 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.69527587    433.49660403    3.71074188     4.8240334873e-09

delta: 0.04006697 
nu: 0.00759702
epsilon: 0.00471979
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1227
    Eigenvalue of VBM (eV):   12.5973
    Eigenvalue of CBM (eV):   16.7200
         Fermi Energy (eV):   13.6421
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

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

C_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: 12    SCF_converged       time:   77.263 s (  1.29 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   77.151 s (  1.29 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   77.776 s (  1.30 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   78.325 s (  1.31 min)
STRU_1.02        max_SCF: 13    SCF_converged       time:   82.014 s (  1.37 min)
STRU_1.04        max_SCF: 13    SCF_converged       time:   83.134 s (  1.39 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   78.255 s (  1.30 min)
----------------------------------------
Max SCF steps in atompaw511 : 13
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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.70998645    431.89609466    3.71172583     6.7719647630e-09

delta: 1.42060620 
nu: 0.26547069
epsilon: 0.16912977
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1319
    Eigenvalue of VBM (eV):   10.8487
    Eigenvalue of CBM (eV):   14.9806
         Fermi Energy (eV):   11.8804
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

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

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: 12    SCF_converged       time:   91.345 s (  1.52 min)
STRU_0.96        max_SCF: 13    SCF_converged       time:   97.647 s (  1.63 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   91.732 s (  1.53 min)
STRU_1.00        max_SCF: 13    SCF_converged       time:   96.227 s (  1.60 min)
STRU_1.02        max_SCF: 15    SCF_converged       time:  106.251 s (  1.77 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   92.182 s (  1.54 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   92.537 s (  1.54 min)
----------------------------------------
Max SCF steps in atompaw512 : 15
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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.70998783    431.91002841    3.71182011     6.8337347149e-09

delta: 1.42083091 
nu: 0.26548536
epsilon: 0.16915361
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1319
    Eigenvalue of VBM (eV):   10.8487
    Eigenvalue of CBM (eV):   14.9806
         Fermi Energy (eV):   11.8804
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

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

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: 12    SCF_converged       time:   91.146 s (  1.52 min)
STRU_0.96        max_SCF: 13    SCF_converged       time:   96.716 s (  1.61 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   92.360 s (  1.54 min)
STRU_1.00        max_SCF: 13    SCF_converged       time:   96.351 s (  1.61 min)
STRU_1.02        max_SCF: 15    SCF_converged       time:  105.744 s (  1.76 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   91.852 s (  1.53 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   93.685 s (  1.56 min)
----------------------------------------
Max SCF steps in atompaw513 : 15
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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.70998222    431.91249865    3.71171800     6.7810449367e-09

delta: 1.42029547 
nu: 0.26538569
epsilon: 0.16909140
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1319
    Eigenvalue of VBM (eV):   10.8487
    Eigenvalue of CBM (eV):   14.9806
         Fermi Energy (eV):   11.8804
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

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

C_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: 12    SCF_converged       time:   77.526 s (  1.29 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   77.653 s (  1.29 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   77.526 s (  1.29 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   79.138 s (  1.32 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   79.195 s (  1.32 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   79.731 s (  1.33 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   80.000 s (  1.33 min)
----------------------------------------
Max SCF steps in atompaw521 : 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.71197761    432.86868337    3.71815955     4.8910055773e-09

delta: 1.61551334 
nu: 0.29990693
epsilon: 0.19189475
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1285
    Eigenvalue of VBM (eV):    7.0295
    Eigenvalue of CBM (eV):   11.1580
         Fermi Energy (eV):    8.0687
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

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

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: 12    SCF_converged       time:   92.678 s (  1.54 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   91.342 s (  1.52 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   91.953 s (  1.53 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   91.635 s (  1.53 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   92.640 s (  1.54 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   91.938 s (  1.53 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   92.381 s (  1.54 min)
----------------------------------------
Max SCF steps in atompaw522 : 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.71199244    432.88170187    3.71812890     4.9001479962e-09

delta: 1.61698926 
nu: 0.30016435
epsilon: 0.19206431
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1285
    Eigenvalue of VBM (eV):    7.0295
    Eigenvalue of CBM (eV):   11.1580
         Fermi Energy (eV):    8.0687
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

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

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: 12    SCF_converged       time:   90.689 s (  1.51 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   90.919 s (  1.52 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   92.301 s (  1.54 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   92.542 s (  1.54 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   92.520 s (  1.54 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   92.248 s (  1.54 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   93.365 s (  1.56 min)
----------------------------------------
Max SCF steps in atompaw523 : 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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.71198953    432.88419927    3.71812868     4.7760074235e-09

delta: 1.61672916 
nu: 0.30011284
epsilon: 0.19203603
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1285
    Eigenvalue of VBM (eV):    7.0295
    Eigenvalue of CBM (eV):   11.1580
         Fermi Energy (eV):    8.0687
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

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

6. C_s_GW

0. VASP C_s_GW/POTCAR

0. C_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

========== atompaw600 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 13    SCF_converged       time:   74.576 s (  1.24 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   72.181 s (  1.20 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   74.071 s (  1.23 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   74.559 s (  1.24 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   74.812 s (  1.25 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   75.255 s (  1.25 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   78.264 s (  1.30 min)
----------------------------------------
Max SCF steps in atompaw600 : 13
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 C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.70837262    432.55517220    3.70509609     4.6672036335e-09

delta: 1.27064661 
nu: 0.23687753
epsilon: 0.15129117
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1324
    Eigenvalue of VBM (eV):   11.3269
    Eigenvalue of CBM (eV):   15.4592
         Fermi Energy (eV):   12.4773
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

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

C_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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========== atompaw611 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 12    SCF_converged       time:   72.875 s (  1.21 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   75.108 s (  1.25 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   73.561 s (  1.23 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   75.033 s (  1.25 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   76.622 s (  1.28 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   77.094 s (  1.28 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   77.822 s (  1.30 min)
----------------------------------------
Max SCF steps in atompaw611 : 12
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.70761631    432.65277625    3.70455541     4.7805246640e-09

delta: 1.19968229 
nu: 0.22359800
epsilon: 0.14287825
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1328
    Eigenvalue of VBM (eV):   11.3137
    Eigenvalue of CBM (eV):   15.4465
         Fermi Energy (eV):   12.4648
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  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
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11
12

========== atompaw612 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 12    SCF_converged       time:   77.134 s (  1.29 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   78.105 s (  1.30 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   79.210 s (  1.32 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   80.858 s (  1.35 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   83.411 s (  1.39 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   82.828 s (  1.38 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   82.632 s (  1.38 min)
----------------------------------------
Max SCF steps in atompaw612 : 12
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.70762299    432.65989027    3.70452393     4.7606848358e-09

delta: 1.20034577 
nu: 0.22371239
epsilon: 0.14295486
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1329
    Eigenvalue of VBM (eV):   11.3136
    Eigenvalue of CBM (eV):   15.4465
         Fermi Energy (eV):   12.4647
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  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
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12

========== atompaw613 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 12    SCF_converged       time:   77.839 s (  1.30 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   78.301 s (  1.31 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   78.808 s (  1.31 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   80.304 s (  1.34 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   82.696 s (  1.38 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   81.876 s (  1.36 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   82.588 s (  1.38 min)
----------------------------------------
Max SCF steps in atompaw613 : 12
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.70763174    432.66033746    3.70456308     4.7847191146e-09

delta: 1.20118258 
nu: 0.22386554
epsilon: 0.14305341
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1329
    Eigenvalue of VBM (eV):   11.3136
    Eigenvalue of CBM (eV):   15.4465
         Fermi Energy (eV):   12.4647
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

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

C_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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========== atompaw621 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   67.412 s (  1.12 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   67.707 s (  1.13 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   75.924 s (  1.27 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   73.846 s (  1.23 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   73.923 s (  1.23 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   74.392 s (  1.24 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   74.558 s (  1.24 min)
----------------------------------------
Max SCF steps in atompaw621 : 12
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.70759246    432.63885834    3.70341329     4.8732339090e-09

delta: 1.19712625 
nu: 0.22318543
epsilon: 0.14257953
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1331
    Eigenvalue of VBM (eV):   11.3137
    Eigenvalue of CBM (eV):   15.4468
         Fermi Energy (eV):   12.4650
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  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
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========== atompaw622 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   73.633 s (  1.23 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   73.341 s (  1.22 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   72.745 s (  1.21 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   78.501 s (  1.31 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   79.109 s (  1.32 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   79.523 s (  1.33 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   78.719 s (  1.31 min)
----------------------------------------
Max SCF steps in atompaw622 : 12
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.70770705    432.62697653    3.70333007     4.8539577854e-09

delta: 1.20786250 
nu: 0.22519648
epsilon: 0.14384892
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1331
    Eigenvalue of VBM (eV):   11.3137
    Eigenvalue of CBM (eV):   15.4468
         Fermi Energy (eV):   12.4649
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  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
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========== atompaw623 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   73.803 s (  1.23 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   76.437 s (  1.27 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   72.529 s (  1.21 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   77.642 s (  1.29 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   78.719 s (  1.31 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   79.320 s (  1.32 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   78.932 s (  1.32 min)
----------------------------------------
Max SCF steps in atompaw623 : 12
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.70772147    432.62847673    3.70323294     4.8873756792e-09

delta: 1.20921282 
nu: 0.22544843
epsilon: 0.14401087
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1332
    Eigenvalue of VBM (eV):   11.3137
    Eigenvalue of CBM (eV):   15.4468
         Fermi Energy (eV):   12.4649
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

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

7. C_h_GW

0. VASP C_h_GW/POTCAR

0. C_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
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========== atompaw700 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 11    SCF_converged       time:   71.754 s (  1.20 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   71.400 s (  1.19 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   71.679 s (  1.19 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   72.692 s (  1.21 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   72.458 s (  1.21 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   72.820 s (  1.21 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   73.063 s (  1.22 min)
----------------------------------------
Max SCF steps in atompaw700 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.69522889    433.18308242    3.70348105     6.4009341387e-09

delta: 0.03220702 
nu: 0.00628123
epsilon: 0.00390551
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1261
    Eigenvalue of VBM (eV):   10.9452
    Eigenvalue of CBM (eV):   15.0713
         Fermi Energy (eV):   11.9685
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

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

C_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
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========== atompaw711 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 13    SCF_converged       time:   80.525 s (  1.34 min)
STRU_0.96        max_SCF: 13    SCF_converged       time:   80.798 s (  1.35 min)
STRU_0.98        max_SCF: 13    SCF_converged       time:   84.326 s (  1.41 min)
STRU_1.00        max_SCF: 13    SCF_converged       time:   80.679 s (  1.34 min)
STRU_1.02        max_SCF: 13    SCF_converged       time:   81.330 s (  1.36 min)
STRU_1.04        max_SCF: 13    SCF_converged       time:   82.944 s (  1.38 min)
STRU_1.06        max_SCF: 14    SCF_converged       time:   85.944 s (  1.43 min)
----------------------------------------
Max SCF steps in atompaw711 : 14
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.69282479    433.21019733    3.70234653     6.8482991220e-09

delta: 0.19510579 
nu: 0.03600488
epsilon: 0.02330525
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1266
    Eigenvalue of VBM (eV):   10.9428
    Eigenvalue of CBM (eV):   15.0693
         Fermi Energy (eV):   11.9643
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  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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========== atompaw712 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 12    SCF_converged       time:   90.923 s (  1.52 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   90.701 s (  1.51 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   91.311 s (  1.52 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   92.436 s (  1.54 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   93.087 s (  1.55 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   92.923 s (  1.55 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   93.182 s (  1.55 min)
----------------------------------------
Max SCF steps in atompaw712 : 12
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.69305090    433.19919162    3.70231775     6.8655842111e-09

delta: 0.17379899 
nu: 0.03203596
epsilon: 0.02076877
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1266
    Eigenvalue of VBM (eV):   10.9426
    Eigenvalue of CBM (eV):   15.0692
         Fermi Energy (eV):   11.9642
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  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: 12    SCF_converged       time:   90.768 s (  1.51 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   94.669 s (  1.58 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   91.518 s (  1.53 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   92.759 s (  1.55 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   93.013 s (  1.55 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   94.126 s (  1.57 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   93.089 s (  1.55 min)
----------------------------------------
Max SCF steps in atompaw713 : 12
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.69313297    433.19346239    3.70217870     6.6583287884e-09

delta: 0.16609966 
nu: 0.03059639
epsilon: 0.01983796
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1266
    Eigenvalue of VBM (eV):   10.9427
    Eigenvalue of CBM (eV):   15.0694
         Fermi Energy (eV):   11.9644
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

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

C_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
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========== atompaw721 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 12    SCF_converged       time:   77.745 s (  1.30 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   77.517 s (  1.29 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   77.835 s (  1.30 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   78.934 s (  1.32 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   78.424 s (  1.31 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   79.782 s (  1.33 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   79.213 s (  1.32 min)
----------------------------------------
Max SCF steps in atompaw721 : 12
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.69296897    433.18783675    3.70227531     6.5442507634e-09

delta: 0.18160019 
nu: 0.03347736
epsilon: 0.02170136
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1266
    Eigenvalue of VBM (eV):   10.9426
    Eigenvalue of CBM (eV):   15.0692
         Fermi Energy (eV):   11.9642
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  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: 12    SCF_converged       time:   91.472 s (  1.52 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   91.228 s (  1.52 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   92.752 s (  1.55 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   95.335 s (  1.59 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   92.888 s (  1.55 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   92.220 s (  1.54 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   92.896 s (  1.55 min)
----------------------------------------
Max SCF steps in atompaw722 : 12
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.69304939    433.19503708    3.70226634     6.5363274904e-09

delta: 0.17397152 
nu: 0.03206357
epsilon: 0.02078392
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1266
    Eigenvalue of VBM (eV):   10.9426
    Eigenvalue of CBM (eV):   15.0692
         Fermi Energy (eV):   11.9642
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  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: 12    SCF_converged       time:   90.650 s (  1.51 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   92.169 s (  1.54 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   91.997 s (  1.53 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   91.490 s (  1.52 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   92.250 s (  1.54 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   92.491 s (  1.54 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   92.625 s (  1.54 min)
----------------------------------------
Max SCF steps in atompaw723 : 12
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.69306207    433.19435389    3.70229640     6.5507949557e-09

delta: 0.17277044 
nu: 0.03184097
epsilon: 0.02062397
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1266
    Eigenvalue of VBM (eV):   10.9426
    Eigenvalue of CBM (eV):   15.0692
         Fermi Energy (eV):   11.9642
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

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

8. C_hu

0. VASP C_hu/POTCAR

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: 11    SCF_converged       time:   56.687 s (  0.94 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   56.153 s (  0.94 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   57.691 s (  0.96 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   60.769 s (  1.01 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   57.518 s (  0.96 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   57.968 s (  0.97 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   57.939 s (  0.97 min)
----------------------------------------
Max SCF steps in atompaw811 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.70039995    432.41841332    3.71680038     3.3104768344e-09

delta: 0.51991681 
nu: 0.09745445
epsilon: 0.06209001
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1183
    Eigenvalue of VBM (eV):   10.1897
    Eigenvalue of CBM (eV):   14.3080
         Fermi Energy (eV):   11.2321
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  0.000000

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

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: 11    SCF_converged       time:   58.276 s (  0.97 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   58.167 s (  0.97 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   59.178 s (  0.99 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   59.487 s (  0.99 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   59.870 s (  1.00 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   60.083 s (  1.00 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   60.475 s (  1.01 min)
----------------------------------------
Max SCF steps in atompaw812 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.70052972    432.41215329    3.71671720     3.2972194296e-09

delta: 0.53211447 
nu: 0.09972712
epsilon: 0.06355385
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1183
    Eigenvalue of VBM (eV):   10.1897
    Eigenvalue of CBM (eV):   14.3080
         Fermi Energy (eV):   11.2321
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  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: 11    SCF_converged       time:   59.783 s (  1.00 min)
STRU_0.96        max_SCF: 11    SCF_converged       time:   58.431 s (  0.97 min)
STRU_0.98        max_SCF: 11    SCF_converged       time:   58.435 s (  0.97 min)
STRU_1.00        max_SCF: 11    SCF_converged       time:   59.032 s (  0.98 min)
STRU_1.02        max_SCF: 11    SCF_converged       time:   58.681 s (  0.98 min)
STRU_1.04        max_SCF: 11    SCF_converged       time:   59.726 s (  1.00 min)
STRU_1.06        max_SCF: 11    SCF_converged       time:   59.484 s (  0.99 min)
----------------------------------------
Max SCF steps in atompaw813 : 11
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for C_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     5.69487453    433.25092707    3.70873170   
fitted        5.70054148    432.40969410    3.71660779     3.2181177778e-09

delta: 0.53319196 
nu: 0.09993507
epsilon: 0.06368413
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Indirect
             Band Gap (eV):    4.1183
    Eigenvalue of VBM (eV):   10.1897
    Eigenvalue of CBM (eV):   14.3080
         Fermi Energy (eV):   11.2321
 Band Indexes of VBM & CBM:    4    5
  Kpt Indexes of VBM & CBM:    1  640
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.365385  0.365385  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
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