PAW POTCAR AtomPAW VASP

Use Atompaw to build VASP H PAW POTCAR，and test with MaterialsClode delta scheme

Posted by Xiehua on April 1, 2026

VASP POTCAR version

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19

      1    H1.25             363   0.120001524756E-04           1.51215070
      1    H1.33             363   0.120001524756E-04           1.51215070
      1    H1.5              363   0.120001524756E-04           1.51215070
      1    H1.66             363   0.120001524756E-04           1.51215070
      1    H1.75             363   0.120001524756E-04           1.51215070
      1    H.25              363   0.120001524756E-04           1.51215070
      1    H.33              363   0.120001524756E-04           1.51215070
      1    H.42              363   0.120001524756E-04           1.51215070
      1    H.58              363   0.120001524756E-04           1.51215070
      1    H.5               363   0.120001524756E-04           1.51215070
      1    H.66              363   0.120001524756E-04           1.51215070
      1    H.75              363   0.120001524756E-04           1.51215070
      1    H_GW_new          361   0.120001524756E-04           1.42190068
      1    H_GW              363   0.120001524756E-04           1.51215070
      1    H_h_GW            353   0.120001524756E-04           1.11164471
      1    H_h               353   0.120001524756E-04           1.11164471
      1    H                 363   0.120001524756E-04           1.51215070
      1    H_s               369   0.120001524756E-04           1.81874796

VASP bessel $V_{loc}$

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18

   1 H1.25                       RCLOC = 0.701
   1 H1.33                       RCLOC = 0.701
   1 H1.5                        RCLOC = 0.701
   1 H1.66                       RCLOC = 0.701
   1 H1.75                       RCLOC = 0.701
   1 H.25                        RCLOC = 0.701
   1 H.33                        RCLOC = 0.701
   1 H.42                        RCLOC = 0.701
   1 H.58                        RCLOC = 0.701
   1 H.5                         RCLOC = 0.701
   1 H.66                        RCLOC = 0.701
   1 H.75                        RCLOC = 0.701
   1 H_GW_new                    RCLOC = 0.701
   1 H_GW                        RCLOC = 0.701
   1 H_h_GW                      RCLOC = 0.701
   1 H_h                         RCLOC = 0.701
   1 H                           RCLOC = 0.701
   1 H_s                         RCLOC = 0.701

Materials Cloud测试赝势选择

Matetials Cloud测试试用的赝势

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20

  {
    "atomic_number": 1,
    "element": "H",
    "potcars": [
      {
        "title": "PAW_PBE H_GW 21Apr2008",
        "all_attributes": {
          "title": "PAW_PBE H_GW 21Apr2008",
          "symbol": "H_GW",
          "element": "H",
          "full_name": "H_GW",
          "functional": "PBE",
          "potential_set": "vasp",
          "_MODEL_VERSION": 1,
          "original_filename": "vasp/H_GW/POTCAR"
        }
      }
    ]
  },

Materials Cloud $\Delta$ 图片

https://acwf-verification.materialscloud.org/ ![[Pasted image 20260325173048.png]] ![[Pasted image 20260325173104.png]]

$\Delta$ of simple cubic

0.0174

$\Delta$ of BCC

0.0134

$\Delta$ of diamond

0.0116

$\Delta$ of FCC

0.0142

🧪 DFT Pseudopotential Benchmark Dashboard

📊 Scoring Formula

1
2

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. H

Rank Case Δ ν ε SCF Time(s) Score Rating
🥇 atompaw100 0.015 0.023 0.015 10.0 74.3 0.30 🟢⭐⭐⭐⭐⭐
🥈 atompaw113 0.019 0.027 0.018 9.9 71.6 0.32 🟢⭐⭐⭐⭐⭐
🥉 atompaw112 0.019 0.028 0.018 10.0 76.5 0.33 🟢⭐⭐⭐⭐⭐
4 atompaw111 0.019 0.028 0.018 10.0 76.6 0.33 🟢⭐⭐⭐⭐⭐

🏆 Best: atompaw100 (🟢⭐⭐⭐⭐⭐)

🧱 2. H_s

Rank Case Δ ν ε SCF Time(s) Score Rating
🥇 atompaw213 0.002 0.004 0.002 10.0 71.9 0.22 🟢⭐⭐⭐⭐⭐
🥈 atompaw212 0.004 0.006 0.004 10.0 76.1 0.23 🟢⭐⭐⭐⭐⭐
🥉 atompaw211 0.004 0.006 0.004 10.0 76.0 0.23 🟢⭐⭐⭐⭐⭐
4 atompaw221 0.009 0.014 0.009 10.0 75.9 0.27 🟢⭐⭐⭐⭐⭐
5 atompaw222 0.009 0.014 0.009 10.0 76.9 0.27 🟢⭐⭐⭐⭐⭐
6 atompaw200 0.013 0.019 0.012 10.0 72.7 0.28 🟢⭐⭐⭐⭐⭐
7 atompaw223 0.012 0.017 0.011 11.1 76.4 0.29 🟢⭐⭐⭐⭐⭐

🏆 Best: atompaw213 (🟢⭐⭐⭐⭐⭐)

🧱 3. H_h

Rank Case Δ ν ε SCF Time(s) Score Rating
🥇 atompaw313 0.040 0.063 0.038 10.0 73.1 0.46 🟢⭐⭐⭐⭐⭐
🥈 atompaw311 0.040 0.063 0.038 10.0 77.1 0.47 🟢⭐⭐⭐⭐⭐
🥉 atompaw312 0.040 0.063 0.038 10.0 77.6 0.47 🟢⭐⭐⭐⭐⭐
4 atompaw300 0.045 0.071 0.043 10.0 73.6 0.49 🟢⭐⭐⭐⭐⭐
5 atompaw323 0.047 0.074 0.045 10.0 73.9 0.50 🟢⭐⭐⭐⭐⭐
6 atompaw322 0.047 0.074 0.045 10.0 77.2 0.51 🟢⭐⭐⭐⭐⭐
7 atompaw321 0.047 0.074 0.045 10.0 77.4 0.51 🟢⭐⭐⭐⭐⭐

🏆 Best: atompaw313 (🟢⭐⭐⭐⭐⭐)

🧱 4. H_GW

Rank Case Δ ν ε SCF Time(s) Score Rating
🥇 atompaw400 0.012 0.017 0.011 10.0 74.7 0.28 🟢⭐⭐⭐⭐⭐
🥈 atompaw413 0.010 0.015 0.010 12.0 83.3 0.30 🟢⭐⭐⭐⭐⭐
🥉 atompaw411 0.014 0.020 0.013 10.0 85.3 0.31 🟢⭐⭐⭐⭐⭐
4 atompaw412 0.014 0.020 0.013 10.0 85.6 0.31 🟢⭐⭐⭐⭐⭐

🏆 Best: atompaw400 (🟢⭐⭐⭐⭐⭐)

🧱 5. H_GW_new

Rank Case Δ ν ε SCF Time(s) Score Rating
🥇 atompaw500 0.010 0.014 0.009 10.0 74.6 0.27 🟢⭐⭐⭐⭐⭐
🥈 atompaw513 0.006 0.008 0.005 12.0 81.8 0.27 🟢⭐⭐⭐⭐⭐
🥉 atompaw511 0.013 0.019 0.012 10.0 84.9 0.30 🟢⭐⭐⭐⭐⭐
4 atompaw512 0.013 0.019 0.012 10.0 85.5 0.30 🟢⭐⭐⭐⭐⭐

🏆 Best: atompaw500 (🟢⭐⭐⭐⭐⭐)

🧱 6. H_h_GW

Rank Case Δ ν ε SCF Time(s) Score Rating
🥇 atompaw623 0.030 0.051 0.029 10.0 73.8 0.40 🟢⭐⭐⭐⭐⭐
🥈 atompaw613 0.032 0.054 0.031 10.0 74.7 0.42 🟢⭐⭐⭐⭐⭐
🥉 atompaw621 0.032 0.054 0.031 10.0 84.8 0.43 🟢⭐⭐⭐⭐⭐
4 atompaw611 0.032 0.054 0.031 10.0 84.6 0.43 🟢⭐⭐⭐⭐⭐
5 atompaw612 0.032 0.054 0.031 10.0 84.7 0.43 🟢⭐⭐⭐⭐⭐
6 atompaw622 0.032 0.054 0.031 10.0 85.4 0.43 🟢⭐⭐⭐⭐⭐
7 atompaw600 0.086 0.133 0.082 12.0 81.9 0.78 🟡⭐⭐⭐⭐

🏆 Best: atompaw623 (🟢⭐⭐⭐⭐⭐)

🧱 7. H_hu

Rank Case Δ ν ε SCF Time(s) Score Rating
🥇 atompaw713 0.078 0.115 0.074 10.0 73.2 0.69 🟡⭐⭐⭐⭐
🥈 atompaw711 0.078 0.115 0.074 10.0 74.5 0.69 🟡⭐⭐⭐⭐
🥉 atompaw712 0.078 0.116 0.074 10.0 74.2 0.69 🟡⭐⭐⭐⭐

🏆 Best: atompaw713 (🟡⭐⭐⭐⭐)

🌍 Global Top 5

Rank Scheme Case Score Rating
🥇 2. H_s atompaw213 0.22 🟢⭐⭐⭐⭐⭐
🥈 2. H_s atompaw212 0.23 🟢⭐⭐⭐⭐⭐
🥉 2. H_s atompaw211 0.23 🟢⭐⭐⭐⭐⭐
4 2. H_s atompaw221 0.27 🟢⭐⭐⭐⭐⭐
5 5. H_GW_new atompaw500 0.27 🟢⭐⭐⭐⭐⭐

1. H

0. VASP XX/POTCAR

0.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

========== atompaw100 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 10    SCF_converged       time:   75.388 s (  1.26 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   75.849 s (  1.26 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   76.231 s (  1.27 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   74.770 s (  1.25 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   74.738 s (  1.25 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   71.908 s (  1.20 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   71.537 s (  1.19 min)
----------------------------------------
Max SCF steps in atompaw100 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41624513    91.43525993    3.17012994     4.1907166046e-09

delta: 0.01535894 
nu: 0.02275338
epsilon: 0.01452803
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9750
    Eigenvalue of VBM (eV):    2.5272
    Eigenvalue of CBM (eV):    1.5522
         Fermi Energy (eV):    1.9925
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

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

========== atompaw113 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 10    SCF_converged       time:   72.448 s (  1.21 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   72.570 s (  1.21 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   71.354 s (  1.19 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   74.777 s (  1.25 min)
STRU_1.02        max_SCF: 9     SCF_converged       time:   65.247 s (  1.09 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   72.391 s (  1.21 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   72.375 s (  1.21 min)
----------------------------------------
Max SCF steps in atompaw113 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41640684    91.42980279    3.17089767     4.3922565729e-09

delta: 0.01858105 
nu: 0.02748569
epsilon: 0.01758430
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9750
    Eigenvalue of VBM (eV):    2.5265
    Eigenvalue of CBM (eV):    1.5515
         Fermi Energy (eV):    1.9918
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

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

========== atompaw112 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 10    SCF_converged       time:   79.528 s (  1.33 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   76.094 s (  1.27 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   75.460 s (  1.26 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   75.362 s (  1.26 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   75.695 s (  1.26 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   78.812 s (  1.31 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   74.898 s (  1.25 min)
----------------------------------------
Max SCF steps in atompaw112 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41643242    91.42876758    3.17065688     4.2812294855e-09

delta: 0.01908128 
nu: 0.02823481
epsilon: 0.01806854
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9750
    Eigenvalue of VBM (eV):    2.5265
    Eigenvalue of CBM (eV):    1.5515
         Fermi Energy (eV):    1.9918
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  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
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw111 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 10    SCF_converged       time:   76.559 s (  1.28 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   76.746 s (  1.28 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   79.819 s (  1.33 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   74.551 s (  1.24 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   76.230 s (  1.27 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   76.152 s (  1.27 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   76.167 s (  1.27 min)
----------------------------------------
Max SCF steps in atompaw111 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41643706    91.42888036    3.17042688     4.3055234054e-09

delta: 0.01916821 
nu: 0.02837087
epsilon: 0.01811087
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9750
    Eigenvalue of VBM (eV):    2.5265
    Eigenvalue of CBM (eV):    1.5515
         Fermi Energy (eV):    1.9918
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

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

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

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

2. H_s

0. VASP H_s/POTCAR

0.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: 10    SCF_converged       time:   72.800 s (  1.21 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   75.830 s (  1.26 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   71.711 s (  1.20 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   71.331 s (  1.19 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   71.028 s (  1.18 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   71.275 s (  1.19 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   74.794 s (  1.25 min)
----------------------------------------
Max SCF steps in atompaw200 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41481436    91.41280629    3.17585664     4.8406462898e-09

delta: 0.01301410 
nu: 0.01917002
epsilon: 0.01231886
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9750
    Eigenvalue of VBM (eV):    2.5237
    Eigenvalue of CBM (eV):    1.5487
         Fermi Energy (eV):    1.9889
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

H_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

========== atompaw213 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 10    SCF_converged       time:   72.398 s (  1.21 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   72.365 s (  1.21 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   70.716 s (  1.18 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   74.820 s (  1.25 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   70.383 s (  1.17 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   71.279 s (  1.19 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   71.130 s (  1.19 min)
----------------------------------------
Max SCF steps in atompaw213 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41558241    91.41183618    3.17543105     5.1755805418e-09

delta: 0.00227942 
nu: 0.00353366
epsilon: 0.00195769
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9750
    Eigenvalue of VBM (eV):    2.5247
    Eigenvalue of CBM (eV):    1.5497
         Fermi Energy (eV):    1.9900
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

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: 10    SCF_converged       time:   76.424 s (  1.27 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   76.516 s (  1.28 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   74.856 s (  1.25 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   78.889 s (  1.31 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   75.653 s (  1.26 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   75.472 s (  1.26 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   74.780 s (  1.25 min)
----------------------------------------
Max SCF steps in atompaw212 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41566273    91.40893950    3.17549689     5.1162805571e-09

delta: 0.00386531 
nu: 0.00584403
epsilon: 0.00367187
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9750
    Eigenvalue of VBM (eV):    2.5247
    Eigenvalue of CBM (eV):    1.5497
         Fermi Energy (eV):    1.9899
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  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

========== atompaw211 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 10    SCF_converged       time:   76.267 s (  1.27 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   76.026 s (  1.27 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   75.020 s (  1.25 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   78.539 s (  1.31 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   75.067 s (  1.25 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   75.235 s (  1.25 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   75.569 s (  1.26 min)
----------------------------------------
Max SCF steps in atompaw211 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41566536    91.40896134    3.17560113     5.2428601459e-09

delta: 0.00391975 
nu: 0.00591882
epsilon: 0.00374081
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9750
    Eigenvalue of VBM (eV):    2.5247
    Eigenvalue of CBM (eV):    1.5497
         Fermi Energy (eV):    1.9899
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

H_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

========== atompaw223 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 12    SCF_converged       time:   79.807 s (  1.33 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   79.526 s (  1.33 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   78.574 s (  1.31 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   78.822 s (  1.31 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   74.202 s (  1.24 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   72.244 s (  1.20 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   71.785 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 H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41487444    91.40832286    3.17627030     3.9296554001e-09

delta: 0.01182218 
nu: 0.01743077
epsilon: 0.01119267
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9750
    Eigenvalue of VBM (eV):    2.5231
    Eigenvalue of CBM (eV):    1.5480
         Fermi Energy (eV):    1.9883
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

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: 10    SCF_converged       time:   76.720 s (  1.28 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   76.662 s (  1.28 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   75.295 s (  1.25 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   79.861 s (  1.33 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   75.751 s (  1.26 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   75.475 s (  1.26 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   78.734 s (  1.31 min)
----------------------------------------
Max SCF steps in atompaw222 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41499833    91.40324588    3.17555892     4.6812033680e-09

delta: 0.00939378 
nu: 0.01384486
epsilon: 0.00895412
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9750
    Eigenvalue of VBM (eV):    2.5230
    Eigenvalue of CBM (eV):    1.5479
         Fermi Energy (eV):    1.9882
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  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

========== atompaw221 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 10    SCF_converged       time:   76.435 s (  1.27 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   76.063 s (  1.27 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   74.832 s (  1.25 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   78.469 s (  1.31 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   74.600 s (  1.24 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   75.448 s (  1.26 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   75.128 s (  1.25 min)
----------------------------------------
Max SCF steps in atompaw221 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41500208    91.40320122    3.17533464     4.6371960372e-09

delta: 0.00932483 
nu: 0.01373570
epsilon: 0.00886918
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9750
    Eigenvalue of VBM (eV):    2.5230
    Eigenvalue of CBM (eV):    1.5479
         Fermi Energy (eV):    1.9882
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

3. H_h

0. VASP H_h/POTCAR

0.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: 10    SCF_converged       time:   76.806 s (  1.28 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   72.947 s (  1.22 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   75.530 s (  1.26 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   71.226 s (  1.19 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   71.695 s (  1.19 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   75.317 s (  1.26 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   71.393 s (  1.19 min)
----------------------------------------
Max SCF steps in atompaw300 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41779770    91.08538680    3.15263853     1.5369710987e-09

delta: 0.04528493 
nu: 0.07080826
epsilon: 0.04292035
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9749
    Eigenvalue of VBM (eV):    2.5299
    Eigenvalue of CBM (eV):    1.5550
         Fermi Energy (eV):    1.9951
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

H_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

========== atompaw313 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 10    SCF_converged       time:   72.589 s (  1.21 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   75.928 s (  1.27 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   71.778 s (  1.20 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   72.003 s (  1.20 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   75.362 s (  1.26 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   71.831 s (  1.20 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   72.172 s (  1.20 min)
----------------------------------------
Max SCF steps in atompaw313 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41753195    91.12597640    3.15669261     1.9341331177e-09

delta: 0.04016636 
nu: 0.06271457
epsilon: 0.03807151
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9749
    Eigenvalue of VBM (eV):    2.5288
    Eigenvalue of CBM (eV):    1.5539
         Fermi Energy (eV):    1.9940
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

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: 10    SCF_converged       time:   80.529 s (  1.34 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   76.034 s (  1.27 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   79.620 s (  1.33 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   75.971 s (  1.27 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   75.896 s (  1.26 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   79.888 s (  1.33 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   75.605 s (  1.26 min)
----------------------------------------
Max SCF steps in atompaw312 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41754160    91.12556403    3.15673430     1.9003916950e-09

delta: 0.04035717 
nu: 0.06299253
epsilon: 0.03824175
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9749
    Eigenvalue of VBM (eV):    2.5288
    Eigenvalue of CBM (eV):    1.5539
         Fermi Energy (eV):    1.9940
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  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

========== atompaw311 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 10    SCF_converged       time:   76.740 s (  1.28 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   80.199 s (  1.34 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   76.706 s (  1.28 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   75.632 s (  1.26 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   79.285 s (  1.32 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   75.243 s (  1.25 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   75.953 s (  1.27 min)
----------------------------------------
Max SCF steps in atompaw311 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41754517    91.12543197    3.15684582     1.9824533393e-09

delta: 0.04043015 
nu: 0.06309500
epsilon: 0.03831657
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9749
    Eigenvalue of VBM (eV):    2.5288
    Eigenvalue of CBM (eV):    1.5539
         Fermi Energy (eV):    1.9940
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

H_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

========== atompaw323 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 10    SCF_converged       time:   76.541 s (  1.28 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   72.560 s (  1.21 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   71.895 s (  1.20 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   75.799 s (  1.26 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   71.334 s (  1.19 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   72.549 s (  1.21 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   76.337 s (  1.27 min)
----------------------------------------
Max SCF steps in atompaw323 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41788609    91.07103450    3.15106202     1.4515517989e-09

delta: 0.04698111 
nu: 0.07351334
epsilon: 0.04451133
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9749
    Eigenvalue of VBM (eV):    2.5291
    Eigenvalue of CBM (eV):    1.5542
         Fermi Energy (eV):    1.9943
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

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: 10    SCF_converged       time:   76.629 s (  1.28 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   80.521 s (  1.34 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   76.208 s (  1.27 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   75.883 s (  1.26 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   79.517 s (  1.33 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   75.593 s (  1.26 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   75.826 s (  1.26 min)
----------------------------------------
Max SCF steps in atompaw322 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41789620    91.07066993    3.15109891     1.3704758466e-09

delta: 0.04718063 
nu: 0.07380321
epsilon: 0.04470490
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9749
    Eigenvalue of VBM (eV):    2.5291
    Eigenvalue of CBM (eV):    1.5542
         Fermi Energy (eV):    1.9943
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  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

========== atompaw321 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 10    SCF_converged       time:   80.906 s (  1.35 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   76.809 s (  1.28 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   75.561 s (  1.26 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   79.095 s (  1.32 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   75.564 s (  1.26 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   75.251 s (  1.25 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   78.686 s (  1.31 min)
----------------------------------------
Max SCF steps in atompaw321 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41789658    91.07088885    3.15109376     1.4320534165e-09

delta: 0.04718815 
nu: 0.07381083
epsilon: 0.04472687
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9749
    Eigenvalue of VBM (eV):    2.5291
    Eigenvalue of CBM (eV):    1.5542
         Fermi Energy (eV):    1.9943
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

4. H_GW

0. VASP H_GW/POTCAR

0.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: 10    SCF_converged       time:   73.667 s (  1.23 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   77.910 s (  1.30 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   73.412 s (  1.22 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   73.852 s (  1.23 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   77.028 s (  1.28 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   73.239 s (  1.22 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   73.925 s (  1.23 min)
----------------------------------------
Max SCF steps in atompaw400 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41604918    91.44717552    3.17620928     5.4365036445e-09

delta: 0.01164400 
nu: 0.01703420
epsilon: 0.01110370
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9750
    Eigenvalue of VBM (eV):    2.5269
    Eigenvalue of CBM (eV):    1.5518
         Fermi Energy (eV):    1.9921
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

H_GW-atompaw-1

1. atompaw2POTCAR with VASP Grid

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

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw413 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 12    SCF_converged       time:   86.141 s (  1.44 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   82.262 s (  1.37 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   85.053 s (  1.42 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   80.782 s (  1.35 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   80.749 s (  1.35 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   86.360 s (  1.44 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   81.522 s (  1.36 min)
----------------------------------------
Max SCF steps in atompaw413 : 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 H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41596617    91.44874071    3.17658050     5.4038864992e-09

delta: 0.01000696 
nu: 0.01461274
epsilon: 0.00953647
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9750
    Eigenvalue of VBM (eV):    2.5262
    Eigenvalue of CBM (eV):    1.5512
         Fermi Energy (eV):    1.9915
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

2. atompaw2POTCAR with atompaw Grid

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

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw412 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 10    SCF_converged       time:   89.117 s (  1.49 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   84.304 s (  1.41 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   84.979 s (  1.42 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   84.196 s (  1.40 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   88.058 s (  1.47 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   84.093 s (  1.40 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   84.393 s (  1.41 min)
----------------------------------------
Max SCF steps in atompaw412 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41615979    91.44236331    3.17671414     5.6059738334e-09

delta: 0.01384329 
nu: 0.02026047
epsilon: 0.01311796
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9750
    Eigenvalue of VBM (eV):    2.5262
    Eigenvalue of CBM (eV):    1.5511
         Fermi Energy (eV):    1.9914
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

3. atompaw Mabinit2POTCAR with atompaw Grid

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

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw411 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 10    SCF_converged       time:   89.093 s (  1.48 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   85.044 s (  1.42 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   83.787 s (  1.40 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   83.457 s (  1.39 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   87.254 s (  1.45 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   83.787 s (  1.40 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   84.536 s (  1.41 min)
----------------------------------------
Max SCF steps in atompaw411 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41616125    91.44242995    3.17696780     5.4817339748e-09

delta: 0.01387877 
nu: 0.02030342
epsilon: 0.01316054
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9750
    Eigenvalue of VBM (eV):    2.5262
    Eigenvalue of CBM (eV):    1.5512
         Fermi Energy (eV):    1.9914
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

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

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

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

5. H_GW_new

0. VASP H_GW_new/POTCAR

0.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: 10    SCF_converged       time:   74.410 s (  1.24 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   73.743 s (  1.23 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   77.264 s (  1.29 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   73.116 s (  1.22 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   72.748 s (  1.21 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   76.785 s (  1.28 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   73.891 s (  1.23 min)
----------------------------------------
Max SCF steps in atompaw500 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41595313    91.42618457    3.18189983     4.2436747330e-09

delta: 0.00982147 
nu: 0.01421903
epsilon: 0.00932506
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9749
    Eigenvalue of VBM (eV):    2.5269
    Eigenvalue of CBM (eV):    1.5520
         Fermi Energy (eV):    1.9922
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

H_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

========== atompaw513 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 12    SCF_converged       time:   81.928 s (  1.37 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   81.762 s (  1.36 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   80.523 s (  1.34 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   80.911 s (  1.35 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   84.810 s (  1.41 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   81.379 s (  1.36 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   81.023 s (  1.35 min)
----------------------------------------
Max SCF steps in atompaw513 : 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 H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41573662    91.42703315    3.18209396     5.3195058061e-09

delta: 0.00552223 
nu: 0.00789291
epsilon: 0.00525980
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9749
    Eigenvalue of VBM (eV):    2.5266
    Eigenvalue of CBM (eV):    1.5517
         Fermi Energy (eV):    1.9919
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

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: 10    SCF_converged       time:   85.830 s (  1.43 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   89.034 s (  1.48 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   84.579 s (  1.41 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   84.259 s (  1.40 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   83.425 s (  1.39 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   83.805 s (  1.40 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   87.497 s (  1.46 min)
----------------------------------------
Max SCF steps in atompaw512 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41612060    91.41423364    3.18230095     5.3925679122e-09

delta: 0.01313589 
nu: 0.01914095
epsilon: 0.01241116
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9749
    Eigenvalue of VBM (eV):    2.5266
    Eigenvalue of CBM (eV):    1.5517
         Fermi Energy (eV):    1.9919
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  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

========== atompaw511 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 10    SCF_converged       time:   85.215 s (  1.42 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   84.511 s (  1.41 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   83.783 s (  1.40 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   87.076 s (  1.45 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   84.071 s (  1.40 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   85.256 s (  1.42 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   84.221 s (  1.40 min)
----------------------------------------
Max SCF steps in atompaw511 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41612345    91.41392072    3.18230990     5.4770694119e-09

delta: 0.01319207 
nu: 0.01922503
epsilon: 0.01247512
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9749
    Eigenvalue of VBM (eV):    2.5266
    Eigenvalue of CBM (eV):    1.5517
         Fermi Energy (eV):    1.9919
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

H_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

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

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

6. H_h_GW

0. VASP H_h_GW/POTCAR

0.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: 12    SCF_converged       time:   81.370 s (  1.36 min)
STRU_0.96        max_SCF: 12    SCF_converged       time:   81.417 s (  1.36 min)
STRU_0.98        max_SCF: 12    SCF_converged       time:   84.969 s (  1.42 min)
STRU_1.00        max_SCF: 12    SCF_converged       time:   80.413 s (  1.34 min)
STRU_1.02        max_SCF: 12    SCF_converged       time:   81.425 s (  1.36 min)
STRU_1.04        max_SCF: 12    SCF_converged       time:   81.338 s (  1.36 min)
STRU_1.06        max_SCF: 12    SCF_converged       time:   82.060 s (  1.37 min)
----------------------------------------
Max SCF steps in atompaw600 : 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 H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41989335    90.85386617    3.14654361     1.2458273993e-09

delta: 0.08625566 
nu: 0.13333430
epsilon: 0.08178079
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9743
    Eigenvalue of VBM (eV):    2.5278
    Eigenvalue of CBM (eV):    1.5535
         Fermi Energy (eV):    1.9934
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

H_h_GW-atompaw-1

1. atompaw2POTCAR with VASP Grid

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

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw613 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 10    SCF_converged       time:   79.153 s (  1.32 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   74.909 s (  1.25 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   74.862 s (  1.25 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   74.204 s (  1.24 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   73.290 s (  1.22 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   73.556 s (  1.23 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   73.136 s (  1.22 min)
----------------------------------------
Max SCF steps in atompaw613 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41713281    91.01843919    3.14889718     1.5965631037e-09

delta: 0.03222614 
nu: 0.05379132
epsilon: 0.03056453
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9748
    Eigenvalue of VBM (eV):    2.5288
    Eigenvalue of CBM (eV):    1.5540
         Fermi Energy (eV):    1.9940
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

2. atompaw2POTCAR with atompaw Grid

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

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw612 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 10    SCF_converged       time:   88.007 s (  1.47 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   85.089 s (  1.42 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   84.293 s (  1.40 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   83.374 s (  1.39 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   84.247 s (  1.40 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   83.873 s (  1.40 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   84.101 s (  1.40 min)
----------------------------------------
Max SCF steps in atompaw612 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41714217    91.01809595    3.14894146     1.5914435901e-09

delta: 0.03240876 
nu: 0.05404734
epsilon: 0.03074014
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9748
    Eigenvalue of VBM (eV):    2.5288
    Eigenvalue of CBM (eV):    1.5540
         Fermi Energy (eV):    1.9940
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

3. atompaw Mabinit2POTCAR with atompaw Grid

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

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw611 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 10    SCF_converged       time:   88.008 s (  1.47 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   84.702 s (  1.41 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   83.943 s (  1.40 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   83.537 s (  1.39 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   84.076 s (  1.40 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   83.894 s (  1.40 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   83.980 s (  1.40 min)
----------------------------------------
Max SCF steps in atompaw611 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41714254    91.01838214    3.14897809     1.5484940253e-09

delta: 0.03241637 
nu: 0.05405038
epsilon: 0.03072116
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9748
    Eigenvalue of VBM (eV):    2.5288
    Eigenvalue of CBM (eV):    1.5540
         Fermi Energy (eV):    1.9940
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

H_h_GW-atompaw-2

1. atompaw2POTCAR with VASP Grid

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

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw623 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 10    SCF_converged       time:   74.158 s (  1.24 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   74.483 s (  1.24 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   73.815 s (  1.23 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   72.920 s (  1.22 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   73.422 s (  1.22 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   73.907 s (  1.23 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   74.009 s (  1.23 min)
----------------------------------------
Max SCF steps in atompaw623 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41702721    91.01534006    3.14713208     1.1250238042e-09

delta: 0.03014978 
nu: 0.05109006
epsilon: 0.02858025
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9748
    Eigenvalue of VBM (eV):    2.5280
    Eigenvalue of CBM (eV):    1.5532
         Fermi Energy (eV):    1.9933
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

2. atompaw2POTCAR with atompaw Grid

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

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw622 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 10    SCF_converged       time:   87.935 s (  1.47 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   85.238 s (  1.42 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   84.375 s (  1.41 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   83.481 s (  1.39 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   84.386 s (  1.41 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   84.438 s (  1.41 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   87.659 s (  1.46 min)
----------------------------------------
Max SCF steps in atompaw622 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41713656    91.01168331    3.14711324     1.1850280370e-09

delta: 0.03226557 
nu: 0.05405330
epsilon: 0.03062060
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9748
    Eigenvalue of VBM (eV):    2.5280
    Eigenvalue of CBM (eV):    1.5532
         Fermi Energy (eV):    1.9933
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

3. atompaw Mabinit2POTCAR with atompaw Grid

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

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw621 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 10    SCF_converged       time:   88.081 s (  1.47 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   84.977 s (  1.42 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   84.326 s (  1.41 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   83.631 s (  1.39 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   83.745 s (  1.40 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   84.367 s (  1.41 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   84.765 s (  1.41 min)
----------------------------------------
Max SCF steps in atompaw621 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41713613    91.01180047    3.14699992     1.1539580719e-09

delta: 0.03225441 
nu: 0.05403952
epsilon: 0.03056804
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9748
    Eigenvalue of VBM (eV):    2.5280
    Eigenvalue of CBM (eV):    1.5532
         Fermi Energy (eV):    1.9933
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

7. H_hu

0. VASP XX/POTCAR

0.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

H_hu-atompaw-1

1. atompaw2POTCAR with VASP Grid

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

收敛步数
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw713 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 10    SCF_converged       time:   73.481 s (  1.22 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   73.431 s (  1.22 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   72.381 s (  1.21 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   72.659 s (  1.21 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   75.888 s (  1.26 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   72.485 s (  1.21 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   72.004 s (  1.20 min)
----------------------------------------
Max SCF steps in atompaw713 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41941220    91.39394828    3.17434278     4.1097997910e-09

delta: 0.07834514 
nu: 0.11543265
epsilon: 0.07407229
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9744
    Eigenvalue of VBM (eV):    2.7229
    Eigenvalue of CBM (eV):    1.7484
         Fermi Energy (eV):    2.1884
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

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

========== atompaw712 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 10    SCF_converged       time:   74.377 s (  1.24 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   74.443 s (  1.24 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   73.126 s (  1.22 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   73.334 s (  1.22 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   76.963 s (  1.28 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   73.441 s (  1.22 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   73.413 s (  1.22 min)
----------------------------------------
Max SCF steps in atompaw712 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41941861    91.39370435    3.17438494     4.0333999577e-09

delta: 0.07847298 
nu: 0.11562028
epsilon: 0.07417946
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9744
    Eigenvalue of VBM (eV):    2.7229
    Eigenvalue of CBM (eV):    1.7484
         Fermi Energy (eV):    2.1884
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  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
1
2
3
4
5
6
7
8
9
10
11
12

========== atompaw711 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 10    SCF_converged       time:   74.760 s (  1.25 min)
STRU_0.96        max_SCF: 10    SCF_converged       time:   75.724 s (  1.26 min)
STRU_0.98        max_SCF: 10    SCF_converged       time:   73.732 s (  1.23 min)
STRU_1.00        max_SCF: 10    SCF_converged       time:   73.427 s (  1.22 min)
STRU_1.02        max_SCF: 10    SCF_converged       time:   77.613 s (  1.29 min)
STRU_1.04        max_SCF: 10    SCF_converged       time:   73.256 s (  1.22 min)
STRU_1.06        max_SCF: 10    SCF_converged       time:   72.839 s (  1.21 min)
----------------------------------------
Max SCF steps in atompaw711 : 10
SCF not converged count    : 0
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11

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

eos fitted result for H_X_Diamond:
              V0            B0              BP             1-R^2 
benchMark     3.41546801    91.43237032    3.17437919   
fitted        3.41941155    91.39401661    3.17434256     4.1349169108e-09

delta: 0.07833255 
nu: 0.11541381
epsilon: 0.07406078
BandGap测试结果
1
2
3
4
5
6
7
8
9
10
11
12
13

========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.9744
    Eigenvalue of VBM (eV):    2.7229
    Eigenvalue of CBM (eV):    1.7484
         Fermi Energy (eV):    2.1884
 Band Indexes of VBM & CBM:    1    2
  Kpt Indexes of VBM & CBM: 5728  993
   Location of VBM (frac.): -0.258064  0.500000  0.241935
   Location of CBM (frac.):  0.500000  0.500000  0.000000

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

H_hu-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

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

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

8. H_JTH

0. VASP XX/POTCAR

0.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

XX-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

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

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

XX-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

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

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

9. H_SSSP

0. VASP XX/POTCAR

0.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

XX-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

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

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

XX-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

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

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

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