PAW POTCAR AtomPAW VASP

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

Posted by Xiehua on March 8, 2026

VASP POTCAR version

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     64    Gd_3              363   0.647714533133E-04          12.72777040
     64    Gd_h              355   0.647714533133E-04           9.85310124
     64    Gd                355   0.647714533133E-04           9.85310124

VASP bessel $V_{loc}$

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  64 Gd_3                        RCLOC = 2.316
  64 Gd_h                        RCLOC = 1.807
  64 Gd                          RCLOC = 2.316

Materials Cloud测试赝势选择

Matetials Cloud测试试用的赝势

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  {
    "atomic_number": 64,
    "element": "Gd",
    "potcars": [
      {
        "title": "PAW_PBE Gd_h 30May2022",
        "all_attributes": {
          "title": "PAW_PBE Gd_h 30May2022",
          "symbol": "Gd_h",
          "element": "Gd",
          "full_name": "Gd_h",
          "functional": "PBE",
          "potential_set": "paw_gga_pbe_54_new_lanth",
          "_MODEL_VERSION": 1,
          "original_filename": "paw_gga_pbe_54_new_lanth/Gd_h/POTCAR"
        }
      }
    ]
  },

Materials Cloud $\Delta$ 图片

https://acwf-verification.materialscloud.org/

![[Pasted image 20260311173418.png]] ![[Pasted image 20260311173432.png]]

$\Delta$ of simple cubic

$\Delta$ of BCC

$\Delta$ of diamond

$\Delta$ of FCC

1. Gd

0. VASP Gd/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
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========== atompaw100 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 26    SCF_converged       time:  217.905 s (  3.63 min)
STRU_0.96        max_SCF: 28    SCF_converged       time:  232.521 s (  3.88 min)
STRU_0.98        max_SCF: 29    SCF_converged       time:  229.212 s (  3.82 min)
STRU_1.00        max_SCF: 28    SCF_converged       time:  229.778 s (  3.83 min)
STRU_1.02        max_SCF: 28    SCF_converged       time:  233.539 s (  3.89 min)
STRU_1.04        max_SCF: 25    SCF_converged       time:  218.013 s (  3.63 min)
STRU_1.06        max_SCF: 26    SCF_converged       time:  220.938 s (  3.68 min)
----------------------------------------
Max SCF steps in atompaw100 : 29
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for Gd_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     28.94952475    16.66820053    2.31626495   
fitted        29.10835221    17.36956692    2.66109726     1.3177400761e-07

delta: 0.62013231 
nu: 0.58567511
epsilon: 0.36642353
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.1916
    Eigenvalue of VBM (eV):    3.3370
    Eigenvalue of CBM (eV):    3.1454
         Fermi Energy (eV):    3.2422
 Band Indexes of VBM & CBM:    9   10
  Kpt Indexes of VBM & CBM:    1 1661
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.500000  0.500000  0.500000

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

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

收敛步数
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========== atompaw113 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 31    SCF_converged       time:  258.622 s (  4.31 min)
STRU_0.96        max_SCF: 27    SCF_converged       time:  214.994 s (  3.58 min)
STRU_0.98        max_SCF: 24    SCF_converged       time:  200.606 s (  3.34 min)
STRU_1.00        max_SCF: 25    SCF_converged       time:  203.938 s (  3.40 min)
STRU_1.02        max_SCF: 23    SCF_converged       time:  191.377 s (  3.19 min)
STRU_1.04        max_SCF: 23    SCF_converged       time:  186.632 s (  3.11 min)
STRU_1.06        max_SCF: 21    SCF_converged       time:  178.320 s (  2.97 min)
----------------------------------------
Max SCF steps in atompaw113 : 31
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for Gd_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     28.94952475    16.66820053    2.31626495   
fitted        28.98676870    17.36312672    2.38577363     5.5894602924e-07

delta: 0.18165923 
nu: 0.24141860
epsilon: 0.10928575
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.1917
    Eigenvalue of VBM (eV):    3.3186
    Eigenvalue of CBM (eV):    3.1269
         Fermi Energy (eV):    3.2237
 Band Indexes of VBM & CBM:    9   10
  Kpt Indexes of VBM & CBM:    1 1661
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.500000  0.500000  0.500000

=======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
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========== atompaw112 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 30    SCF_converged       time:  341.069 s (  5.68 min)
STRU_0.96        max_SCF: 27    SCF_converged       time:  296.282 s (  4.94 min)
STRU_0.98        max_SCF: 24    SCF_converged       time:  270.398 s (  4.51 min)
STRU_1.00        max_SCF: 25    SCF_converged       time:  280.113 s (  4.67 min)
STRU_1.02        max_SCF: 24    SCF_converged       time:  267.535 s (  4.46 min)
STRU_1.04        max_SCF: 22    SCF_converged       time:  244.046 s (  4.07 min)
STRU_1.06        max_SCF: 21    SCF_converged       time:  238.096 s (  3.97 min)
----------------------------------------
Max SCF steps in atompaw112 : 30
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for Gd_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     28.94952475    16.66820053    2.31626495   
fitted        28.99100264    17.36301312    2.38422081     5.6295954262e-07

delta: 0.19476040 
nu: 0.24947168
epsilon: 0.11714282
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.1917
    Eigenvalue of VBM (eV):    3.3186
    Eigenvalue of CBM (eV):    3.1270
         Fermi Energy (eV):    3.2237
 Band Indexes of VBM & CBM:    9   10
  Kpt Indexes of VBM & CBM:    1 1661
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.500000  0.500000  0.500000

=======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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========== atompaw111 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 31    SCF_converged       time:  345.093 s (  5.75 min)
STRU_0.96        max_SCF: 27    SCF_converged       time:  294.151 s (  4.90 min)
STRU_0.98        max_SCF: 25    SCF_converged       time:  278.918 s (  4.65 min)
STRU_1.00        max_SCF: 25    SCF_converged       time:  275.029 s (  4.58 min)
STRU_1.02        max_SCF: 24    SCF_converged       time:  267.493 s (  4.46 min)
STRU_1.04        max_SCF: 20    SCF_converged       time:  229.397 s (  3.82 min)
STRU_1.06        max_SCF: 21    SCF_converged       time:  240.608 s (  4.01 min)
----------------------------------------
Max SCF steps in atompaw111 : 31
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for Gd_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     28.94952475    16.66820053    2.31626495   
fitted        28.98680802    17.42981720    2.44825364     2.9680537732e-07

delta: 0.19064923 
nu: 0.25816036
epsilon: 0.11446114
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.1917
    Eigenvalue of VBM (eV):    3.3187
    Eigenvalue of CBM (eV):    3.1270
         Fermi Energy (eV):    3.2238
 Band Indexes of VBM & CBM:    9   10
  Kpt Indexes of VBM & CBM:    1 1661
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.500000  0.500000  0.500000

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

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

2. Gd_h

0. VASP Gd_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
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========== atompaw200 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 21    SCF_converged       time:  154.259 s (  2.57 min)
STRU_0.96        max_SCF: 21    SCF_converged       time:  152.096 s (  2.53 min)
STRU_0.98        max_SCF: 21    SCF_converged       time:  154.171 s (  2.57 min)
STRU_1.00        max_SCF: 20    SCF_converged       time:  148.246 s (  2.47 min)
STRU_1.02        max_SCF: 19    SCF_converged       time:  140.983 s (  2.35 min)
STRU_1.04        max_SCF: 18    SCF_converged       time:  138.322 s (  2.31 min)
STRU_1.06        max_SCF: 20    SCF_converged       time:  150.482 s (  2.51 min)
----------------------------------------
Max SCF steps in atompaw200 : 21
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for Gd_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     28.94952475    16.66820053    2.31626495   
fitted        29.09539592    17.34881862    2.07987089     2.5900435927e-07

delta: 0.54706466 
nu: 0.54164299
epsilon: 0.32528007
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.1915
    Eigenvalue of VBM (eV):    6.1974
    Eigenvalue of CBM (eV):    6.0058
         Fermi Energy (eV):    6.1025
 Band Indexes of VBM & CBM:    9   10
  Kpt Indexes of VBM & CBM:    1 1661
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.500000  0.500000  0.500000

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

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

收敛步数
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========== atompaw213 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 21    SCF_converged       time:  154.933 s (  2.58 min)
STRU_0.96        max_SCF: 21    SCF_converged       time:  152.994 s (  2.55 min)
STRU_0.98        max_SCF: 20    SCF_converged       time:  147.474 s (  2.46 min)
STRU_1.00        max_SCF: 19    SCF_converged       time:  140.439 s (  2.34 min)
STRU_1.02        max_SCF: 19    SCF_converged       time:  141.851 s (  2.36 min)
STRU_1.04        max_SCF: 21    SCF_converged       time:  151.841 s (  2.53 min)
STRU_1.06        max_SCF: 20    SCF_converged       time:  149.943 s (  2.50 min)
----------------------------------------
Max SCF steps in atompaw213 : 21
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for Gd_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     28.94952475    16.66820053    2.31626495   
fitted        28.99745455    17.57550499    2.12984019     2.7221497206e-06

delta: 0.22587034 
nu: 0.31306010
epsilon: 0.13507148
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.1916
    Eigenvalue of VBM (eV):    6.1782
    Eigenvalue of CBM (eV):    5.9866
         Fermi Energy (eV):    6.0833
 Band Indexes of VBM & CBM:    9   10
  Kpt Indexes of VBM & CBM:    1 1661
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.500000  0.500000  0.500000

=======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
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========== atompaw212 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 21    SCF_converged       time:  211.739 s (  3.53 min)
STRU_0.96        max_SCF: 21    SCF_converged       time:  211.759 s (  3.53 min)
STRU_0.98        max_SCF: 20    SCF_converged       time:  205.447 s (  3.42 min)
STRU_1.00        max_SCF: 19    SCF_converged       time:  196.824 s (  3.28 min)
STRU_1.02        max_SCF: 19    SCF_converged       time:  194.887 s (  3.25 min)
STRU_1.04        max_SCF: 21    SCF_converged       time:  212.951 s (  3.55 min)
STRU_1.06        max_SCF: 20    SCF_converged       time:  208.331 s (  3.47 min)
----------------------------------------
Max SCF steps in atompaw212 : 21
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for Gd_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     28.94952475    16.66820053    2.31626495   
fitted        29.00116274    17.57653073    2.12842717     2.7051243450e-06

delta: 0.23725654 
nu: 0.32025362
epsilon: 0.14184879
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.1916
    Eigenvalue of VBM (eV):    6.1782
    Eigenvalue of CBM (eV):    5.9866
         Fermi Energy (eV):    6.0832
 Band Indexes of VBM & CBM:    9   10
  Kpt Indexes of VBM & CBM:    1 1661
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.500000  0.500000  0.500000

=======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
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========== atompaw211 ======================
========== Scf-converge============
STRU_0.94        max_SCF: 21    SCF_converged       time:  213.835 s (  3.56 min)
STRU_0.96        max_SCF: 21    SCF_converged       time:  210.111 s (  3.50 min)
STRU_0.98        max_SCF: 20    SCF_converged       time:  204.392 s (  3.41 min)
STRU_1.00        max_SCF: 19    SCF_converged       time:  193.821 s (  3.23 min)
STRU_1.02        max_SCF: 19    SCF_converged       time:  193.370 s (  3.22 min)
STRU_1.04        max_SCF: 21    SCF_converged       time:  211.963 s (  3.53 min)
STRU_1.06        max_SCF: 20    SCF_converged       time:  204.556 s (  3.41 min)
----------------------------------------
Max SCF steps in atompaw211 : 21
SCF not converged count    : 0
$\Delta$ 测试结果
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========== Delta ==================

eos fitted result for Gd_X_BCC:
              V0            B0              BP             1-R^2 
benchMark     28.94952475    16.66820053    2.31626495   
fitted        29.00006929    17.46882086    2.16737739     6.1311286477e-07

delta: 0.22508674 
nu: 0.29276450
epsilon: 0.13498119
BandGap测试结果
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========== Bandgap=================
 +-------------------------- Summary ----------------------------+
            Band Character:    Metallic
             Band Gap (eV):   -0.1916
    Eigenvalue of VBM (eV):    6.1782
    Eigenvalue of CBM (eV):    5.9866
         Fermi Energy (eV):    6.0832
 Band Indexes of VBM & CBM:    9   10
  Kpt Indexes of VBM & CBM:    1 1661
   Location of VBM (frac.):  0.000000  0.000000  0.000000
   Location of CBM (frac.):  0.500000  0.500000  0.500000

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

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

3. XX_GW

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

4. XX_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

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 Wannier Fortran QE 激活秘钥 DFPT VASP 安装 AtomPAW EPW Endnote X20 PAW POTCAR Visual Studio WSL phonon
    FRIENDS