VASP POTCAR version
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| 63 Eu_2 377 0.640375363126E-04 19.69551012
63 Eu_3 363 0.640375363126E-04 12.58355367
63 Eu_h 355 0.640375363126E-04 9.74145701
63 Eu 355 0.640375363126E-04 9.74145701
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VASP bessel $V_{loc}$
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| 63 Eu_2 RCLOC = 2.402
63 Eu_3 RCLOC = 2.402
63 Eu_h RCLOC = 1.703
63 Eu RCLOC = 2.308
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Materials Cloud测试赝势选择
Matetials Cloud测试试用的赝势
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| {
"atomic_number": 63,
"element": "Eu",
"potcars": [
{
"title": "PAW_PBE Eu_h 30May2022",
"all_attributes": {
"title": "PAW_PBE Eu_h 30May2022",
"symbol": "Eu_h",
"element": "Eu",
"full_name": "Eu_h",
"functional": "PBE",
"potential_set": "paw_gga_pbe_54_new_lanth",
"_MODEL_VERSION": 1,
"original_filename": "paw_gga_pbe_54_new_lanth/Eu_h/POTCAR"
}
}
]
},
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Materials Cloud $\Delta$ 图片
https://acwf-verification.materialscloud.org/
![[Pasted image 20260311155036.png]]
![[Pasted image 20260311155051.png]]
$\Delta$ of simple cubic
$\Delta$ of BCC
$\Delta$ of diamond
$\Delta$ of FCC
1. Eu
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
2. Eu_h
0. VASP Eu_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: 23 SCF_converged time: 166.911 s ( 2.78 min)
STRU_0.96 max_SCF: 23 SCF_converged time: 167.872 s ( 2.80 min)
STRU_0.98 max_SCF: 28 SCF_converged time: 185.247 s ( 3.09 min)
STRU_1.00 max_SCF: 24 SCF_converged time: 172.305 s ( 2.87 min)
STRU_1.02 max_SCF: 24 SCF_converged time: 169.097 s ( 2.82 min)
STRU_1.04 max_SCF: 25 SCF_converged time: 169.721 s ( 2.83 min)
STRU_1.06 max_SCF: 28 SCF_converged time: 185.915 s ( 3.10 min)
----------------------------------------
Max SCF steps in atompaw200 : 28
SCF not converged count : 0
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$\Delta$ 测试结果
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| ========== Delta ==================
eos fitted result for Eu_X_BCC:
V0 B0 BP 1-R^2
benchMark 26.13164209 14.11715431 0.78026159
fitted 26.56223700 14.89090860 0.95340893 3.2269400197e-08
delta: 1.36083877
nu: 1.65670290
epsilon: 0.94096812
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BandGap测试结果
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| ========== Bandgap=================
+-------------------------- Summary ----------------------------+
Band Character: Metallic
Band Gap (eV): -8.9372
Eigenvalue of VBM (eV): 8.9372
Eigenvalue of CBM (eV): 0.0000
Fermi Energy (eV): 7.8727
Band Indexes of VBM & CBM: 0 0
Kpt Indexes of VBM & CBM: 1558 1
Location of VBM (frac.): -0.243902 0.243902 0.243902
Location of CBM (frac.): 0.000000 0.000000 0.000000
=======END atompaw200 =======================
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Eu_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
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| ========== atompaw214 ======================
========== Scf-converge============
STRU_0.94 max_SCF: 26 SCF_converged time: 171.265 s ( 2.85 min)
STRU_0.96 max_SCF: 28 SCF_converged time: 182.107 s ( 3.04 min)
STRU_0.98 max_SCF: 28 SCF_converged time: 179.924 s ( 3.00 min)
STRU_1.00 max_SCF: 25 SCF_converged time: 169.368 s ( 2.82 min)
STRU_1.02 max_SCF: 27 SCF_converged time: 180.218 s ( 3.00 min)
STRU_1.04 max_SCF: 29 SCF_converged time: 187.051 s ( 3.12 min)
STRU_1.06 max_SCF: 30 SCF_converged time: 191.222 s ( 3.19 min)
----------------------------------------
Max SCF steps in atompaw214 : 30
SCF not converged count : 0
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$\Delta$ 测试结果
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| ========== Delta ==================
eos fitted result for Eu_X_BCC:
V0 B0 BP 1-R^2
benchMark 26.13164209 14.11715431 0.78026159
fitted 26.45829678 14.90987444 1.00821346 2.7102245995e-08
delta: 1.03990589
nu: 1.27353044
epsilon: 0.75503605
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BandGap测试结果
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| ========== Bandgap=================
+-------------------------- Summary ----------------------------+
Band Character: Metallic
Band Gap (eV): -8.9131
Eigenvalue of VBM (eV): 8.9131
Eigenvalue of CBM (eV): 0.0000
Fermi Energy (eV): 7.8529
Band Indexes of VBM & CBM: 0 0
Kpt Indexes of VBM & CBM: 1558 1
Location of VBM (frac.): -0.243902 0.243902 0.243902
Location of CBM (frac.): 0.000000 0.000000 0.000000
=======END atompaw214 =======================
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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: 26 SCF_converged time: 245.172 s ( 4.09 min)
STRU_0.96 max_SCF: 28 SCF_converged time: 259.309 s ( 4.32 min)
STRU_0.98 max_SCF: 29 SCF_converged time: 266.116 s ( 4.44 min)
STRU_1.00 max_SCF: 25 SCF_converged time: 239.700 s ( 3.99 min)
STRU_1.02 max_SCF: 27 SCF_converged time: 256.267 s ( 4.27 min)
STRU_1.04 max_SCF: 29 SCF_converged time: 269.240 s ( 4.49 min)
STRU_1.06 max_SCF: 30 SCF_converged time: 274.091 s ( 4.57 min)
----------------------------------------
Max SCF steps in atompaw212 : 30
SCF not converged count : 0
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$\Delta$ 测试结果
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| ========== Delta ==================
eos fitted result for Eu_X_BCC:
V0 B0 BP 1-R^2
benchMark 26.13164209 14.11715431 0.78026159
fitted 26.46216721 14.91184972 1.00758686 2.7867491324e-08
delta: 1.05205198
nu: 1.28793517
epsilon: 0.76250496
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BandGap测试结果
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| ========== Bandgap=================
+-------------------------- Summary ----------------------------+
Band Character: Metallic
Band Gap (eV): -8.9131
Eigenvalue of VBM (eV): 8.9131
Eigenvalue of CBM (eV): 0.0000
Fermi Energy (eV): 7.8529
Band Indexes of VBM & CBM: 0 0
Kpt Indexes of VBM & CBM: 1558 1
Location of VBM (frac.): -0.243902 0.243902 0.243902
Location of CBM (frac.): 0.000000 0.000000 0.000000
=======END atompaw212 =======================
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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: 26 SCF_converged time: 245.355 s ( 4.09 min)
STRU_0.96 max_SCF: 28 SCF_converged time: 259.284 s ( 4.32 min)
STRU_0.98 max_SCF: 28 SCF_converged time: 257.938 s ( 4.30 min)
STRU_1.00 max_SCF: 24 SCF_converged time: 233.079 s ( 3.88 min)
STRU_1.02 max_SCF: 27 SCF_converged time: 257.469 s ( 4.29 min)
STRU_1.04 max_SCF: 29 SCF_converged time: 270.036 s ( 4.50 min)
STRU_1.06 max_SCF: 30 SCF_converged time: 277.495 s ( 4.62 min)
----------------------------------------
Max SCF steps in atompaw211 : 30
SCF not converged count : 0
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$\Delta$ 测试结果
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| ========== Delta ==================
eos fitted result for Eu_X_BCC:
V0 B0 BP 1-R^2
benchMark 26.13164209 14.11715431 0.78026159
fitted 26.46355423 14.93779162 0.90220805 1.2068638119e-08
delta: 1.05402954
nu: 1.29386297
epsilon: 0.76350371
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BandGap测试结果
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| ========== Bandgap=================
+-------------------------- Summary ----------------------------+
Band Character: Metallic
Band Gap (eV): -8.9131
Eigenvalue of VBM (eV): 8.9131
Eigenvalue of CBM (eV): 0.0000
Fermi Energy (eV): 7.8529
Band Indexes of VBM & CBM: 0 0
Kpt Indexes of VBM & CBM: 1558 1
Location of VBM (frac.): -0.243902 0.243902 0.243902
Location of CBM (frac.): 0.000000 0.000000 0.000000
=======END atompaw211 =======================
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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
