VASP POTCAR version
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| 90 Th 355 0.737406815347E-04 11.21750962
90 Th_s 355 0.737397175463E-04 11.21736297
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VASP bessel $V_{loc}$
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| 90 Th RCLOC = 2.211
90 Th_s RCLOC = 2.902
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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": 90,
"element": "Th",
"potcars": [
{
"title": "PAW_PBE Th 07Sep2000",
"all_attributes": {
"title": "PAW_PBE Th 07Sep2000",
"symbol": "Th",
"element": "Th",
"full_name": "Th",
"functional": "PBE",
"potential_set": "vasp",
"_MODEL_VERSION": 1,
"original_filename": "vasp/Th/POTCAR"
}
}
]
},
|
Materials Cloud $\Delta$ 图片
https://acwf-verification.materialscloud.org/
![[Pasted image 20260320131142.png]]
![[Pasted image 20260320131205.png]]
测试最优结果
SSSP-test2
$\Delta$ of simple cubic
$\Delta$ 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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| ========== atompaw323 ======================
========== Scf-converge============
STRU_0.94 max_SCF: 11 SCF_converged time: 50.289 s ( 0.84 min)
STRU_0.96 max_SCF: 11 SCF_converged time: 50.534 s ( 0.84 min)
STRU_0.98 max_SCF: 11 SCF_converged time: 49.516 s ( 0.83 min)
STRU_1.00 max_SCF: 12 SCF_converged time: 54.591 s ( 0.91 min)
STRU_1.02 max_SCF: 12 SCF_converged time: 54.667 s ( 0.91 min)
STRU_1.04 max_SCF: 12 SCF_converged time: 55.554 s ( 0.93 min)
STRU_1.06 max_SCF: 12 SCF_converged time: 54.414 s ( 0.91 min)
----------------------------------------
Max SCF steps in atompaw323 : 12
SCF not converged count : 0
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$\Delta$ 测试结果
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| ========== Delta ==================
eos fitted result for Th_X_SC:
V0 B0 BP 1-R^2
benchMark 35.34209918 42.53786801 3.38121895
fitted 35.40854907 42.65051956 3.47928557 2.2616322543e-07
delta: 0.63153797
nu: 0.18844297
epsilon: 0.12347158
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BandGap测试结果
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| ========== Bandgap=================
+-------------------------- Summary ----------------------------+
Band Character: Metallic
Band Gap (eV): -2.2092
Eigenvalue of VBM (eV): 10.7396
Eigenvalue of CBM (eV): 8.5304
Fermi Energy (eV): 10.1448
Band Indexes of VBM & CBM: 6 7
Kpt Indexes of VBM & CBM: 605 1
Location of VBM (frac.): 0.484849 0.484849 0.121212
Location of CBM (frac.): 0.000000 0.000000 0.000000
=======END atompaw323 =======================
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$\Delta$ of BCC
$\Delta$ 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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| ========== atompaw323 ======================
========== Scf-converge============
STRU_0.94 max_SCF: 11 SCF_converged time: 71.126 s ( 1.19 min)
STRU_0.96 max_SCF: 11 SCF_converged time: 71.218 s ( 1.19 min)
STRU_0.98 max_SCF: 11 SCF_converged time: 72.692 s ( 1.21 min)
STRU_1.00 max_SCF: 11 SCF_converged time: 73.665 s ( 1.23 min)
STRU_1.02 max_SCF: 11 SCF_converged time: 72.277 s ( 1.20 min)
STRU_1.04 max_SCF: 11 SCF_converged time: 72.659 s ( 1.21 min)
STRU_1.06 max_SCF: 11 SCF_converged time: 81.512 s ( 1.36 min)
----------------------------------------
Max SCF steps in atompaw323 : 11
SCF not converged count : 0
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$\Delta$ 测试结果
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| ========== Delta ==================
eos fitted result for Th_X_BCC:
V0 B0 BP 1-R^2
benchMark 32.57264214 58.78183299 3.62790000
fitted 32.57199112 58.90294130 3.79077043 2.7078647262e-08
delta: 0.03089557
nu: 0.01517872
epsilon: 0.00472573
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BandGap测试结果
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| ========== Bandgap=================
+-------------------------- Summary ----------------------------+
Band Character: Metallic
Band Gap (eV): -1.8532
Eigenvalue of VBM (eV): 12.4666
Eigenvalue of CBM (eV): 10.6135
Fermi Energy (eV): 11.3150
Band Indexes of VBM & CBM: 6 7
Kpt Indexes of VBM & CBM: 1 1112
Location of VBM (frac.): 0.000000 0.000000 0.000000
Location of CBM (frac.): -0.394737 -0.394737 0.157895
=======END atompaw323 =======================
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$\Delta$ of diamond
收敛步数
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| ========== atompaw323 ======================
========== Scf-converge============
STRU_0.94 max_SCF: 16 SCF_converged time: 104.548 s ( 1.74 min)
STRU_0.96 max_SCF: 16 SCF_converged time: 104.591 s ( 1.74 min)
STRU_0.98 max_SCF: 16 SCF_converged time: 101.061 s ( 1.68 min)
STRU_1.00 max_SCF: 16 SCF_converged time: 106.927 s ( 1.78 min)
STRU_1.02 max_SCF: 16 SCF_converged time: 106.190 s ( 1.77 min)
STRU_1.04 max_SCF: 16 SCF_converged time: 107.517 s ( 1.79 min)
STRU_1.06 max_SCF: 17 SCF_converged time: 114.038 s ( 1.90 min)
----------------------------------------
Max SCF steps in atompaw323 : 17
SCF not converged count : 0
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$\Delta$ 测试结果
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| ========== Delta ==================
eos fitted result for Th_X_Diamond:
V0 B0 BP 1-R^2
benchMark 45.74819934 29.50091813 1.36267017
fitted 45.79475797 29.99615989 1.46959754 5.0570090908e-06
delta: 0.33874998
nu: 0.13278478
epsilon: 0.07409813
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BandGap测试结果
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| ========== Bandgap=================
+-------------------------- Summary ----------------------------+
Band Character: Metallic
Band Gap (eV): -0.9062
Eigenvalue of VBM (eV): 7.6492
Eigenvalue of CBM (eV): 6.7430
Fermi Energy (eV): 6.8626
Band Indexes of VBM & CBM: 12 13
Kpt Indexes of VBM & CBM: 63 168
Location of VBM (frac.): 0.115385 0.115385 -0.000000
Location of CBM (frac.): 0.384615 0.384615 -0.000000
=======END atompaw323 =======================
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$\Delta$ of FCC
收敛步数
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| ========== atompaw323 ======================
========== Scf-converge============
STRU_0.94 max_SCF: 11 SCF_converged time: 66.842 s ( 1.11 min)
STRU_0.96 max_SCF: 11 SCF_converged time: 65.509 s ( 1.09 min)
STRU_0.98 max_SCF: 11 SCF_converged time: 73.147 s ( 1.22 min)
STRU_1.00 max_SCF: 11 SCF_converged time: 74.663 s ( 1.24 min)
STRU_1.02 max_SCF: 11 SCF_converged time: 74.407 s ( 1.24 min)
STRU_1.04 max_SCF: 11 SCF_converged time: 74.098 s ( 1.23 min)
STRU_1.06 max_SCF: 11 SCF_converged time: 74.592 s ( 1.24 min)
----------------------------------------
Max SCF steps in atompaw323 : 11
SCF not converged count : 0
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$\Delta$ 测试结果
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| ========== Delta ==================
eos fitted result for Th_X_FCC:
V0 B0 BP 1-R^2
benchMark 32.18856131 55.08485980 3.30599434
fitted 32.22959536 55.28571380 3.22364117 4.4623928660e-07
delta: 0.48686481
nu: 0.12884663
epsilon: 0.08085212
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BandGap测试结果
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| ========== Bandgap=================
+-------------------------- Summary ----------------------------+
Band Character: Metallic
Band Gap (eV): -1.5157
Eigenvalue of VBM (eV): 12.4956
Eigenvalue of CBM (eV): 10.9799
Fermi Energy (eV): 11.6084
Band Indexes of VBM & CBM: 6 7
Kpt Indexes of VBM & CBM: 14 1204
Location of VBM (frac.): 0.351351 -0.000000 0.000000
Location of CBM (frac.): -0.189189 0.324324 0.135135
=======END atompaw323 =======================
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1. Th
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
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| ========== atompaw100 ======================
========== Scf-converge============
STRU_0.94 max_SCF: 14 SCF_converged time: 88.823 s ( 1.48 min)
STRU_0.96 max_SCF: 14 SCF_converged time: 93.525 s ( 1.56 min)
STRU_0.98 max_SCF: 14 SCF_converged time: 94.156 s ( 1.57 min)
STRU_1.00 max_SCF: 14 SCF_converged time: 90.025 s ( 1.50 min)
STRU_1.02 max_SCF: 14 SCF_converged time: 98.077 s ( 1.63 min)
STRU_1.04 max_SCF: 14 SCF_converged time: 96.147 s ( 1.60 min)
STRU_1.06 max_SCF: 14 SCF_converged time: 97.474 s ( 1.62 min)
----------------------------------------
Max SCF steps in atompaw100 : 14
SCF not converged count : 0
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$\Delta$ 测试结果
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| ========== Delta ==================
eos fitted result for Th_X_Diamond:
V0 B0 BP 1-R^2
benchMark 45.74819934 29.50091813 1.36267017
fitted 45.79770548 29.30632383 1.31201261 5.7318258949e-06
delta: 0.30925166
nu: 0.11350036
epsilon: 0.06846535
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BandGap测试结果
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| ========== Bandgap=================
+-------------------------- Summary ----------------------------+
Band Character: Metallic
Band Gap (eV): -0.9011
Eigenvalue of VBM (eV): 4.9350
Eigenvalue of CBM (eV): 4.0339
Fermi Energy (eV): 4.1588
Band Indexes of VBM & CBM: 12 13
Kpt Indexes of VBM & CBM: 63 168
Location of VBM (frac.): 0.115385 0.115385 -0.000000
Location of CBM (frac.): 0.384615 0.384615 -0.000000
=======END atompaw100 =======================
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Th-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: 15 SCF_converged time: 98.063 s ( 1.63 min)
STRU_0.96 max_SCF: 15 SCF_converged time: 105.446 s ( 1.76 min)
STRU_0.98 max_SCF: 15 SCF_converged time: 104.813 s ( 1.75 min)
STRU_1.00 max_SCF: 15 SCF_converged time: 100.699 s ( 1.68 min)
STRU_1.02 max_SCF: 15 SCF_converged time: 101.326 s ( 1.69 min)
STRU_1.04 max_SCF: 15 SCF_converged time: 101.175 s ( 1.69 min)
STRU_1.06 max_SCF: 15 SCF_converged time: 102.366 s ( 1.71 min)
----------------------------------------
Max SCF steps in atompaw113 : 15
SCF not converged count : 0
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$\Delta$ 测试结果
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| ========== Delta ==================
eos fitted result for Th_X_Diamond:
V0 B0 BP 1-R^2
benchMark 45.74819934 29.50091813 1.36267017
fitted 45.81596550 29.51184934 1.39186313 6.1029030681e-06
delta: 0.43506979
nu: 0.14812535
epsilon: 0.09588287
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BandGap测试结果
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| ========== Bandgap=================
+-------------------------- Summary ----------------------------+
Band Character: Metallic
Band Gap (eV): -0.8989
Eigenvalue of VBM (eV): 4.9248
Eigenvalue of CBM (eV): 4.0259
Fermi Energy (eV): 4.1500
Band Indexes of VBM & CBM: 12 13
Kpt Indexes of VBM & CBM: 63 168
Location of VBM (frac.): 0.115385 0.115385 -0.000000
Location of CBM (frac.): 0.384615 0.384615 -0.000000
=======END atompaw113 =======================
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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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| ========== atompaw112 ======================
========== Scf-converge============
STRU_0.94 max_SCF: 14 SCF_converged time: 114.970 s ( 1.92 min)
STRU_0.96 max_SCF: 14 SCF_converged time: 110.757 s ( 1.85 min)
STRU_0.98 max_SCF: 14 SCF_converged time: 115.284 s ( 1.92 min)
STRU_1.00 max_SCF: 14 SCF_converged time: 116.283 s ( 1.94 min)
STRU_1.02 max_SCF: 14 SCF_converged time: 110.815 s ( 1.85 min)
STRU_1.04 max_SCF: 14 SCF_converged time: 117.476 s ( 1.96 min)
STRU_1.06 max_SCF: 14 SCF_converged time: 125.183 s ( 2.09 min)
----------------------------------------
Max SCF steps in atompaw112 : 14
SCF not converged count : 0
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$\Delta$ 测试结果
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| ========== Delta ==================
eos fitted result for Th_X_Diamond:
V0 B0 BP 1-R^2
benchMark 45.74819934 29.50091813 1.36267017
fitted 45.81977815 29.51285246 1.39169689 6.1217286542e-06
delta: 0.45936884
nu: 0.15644210
epsilon: 0.10120517
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BandGap测试结果
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| ========== Bandgap=================
+-------------------------- Summary ----------------------------+
Band Character: Metallic
Band Gap (eV): -0.8989
Eigenvalue of VBM (eV): 4.9249
Eigenvalue of CBM (eV): 4.0260
Fermi Energy (eV): 4.1501
Band Indexes of VBM & CBM: 12 13
Kpt Indexes of VBM & CBM: 63 168
Location of VBM (frac.): 0.115385 0.115385 -0.000000
Location of CBM (frac.): 0.384615 0.384615 -0.000000
=======END atompaw112 =======================
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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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| ========== atompaw111 ======================
========== Scf-converge============
STRU_0.94 max_SCF: 14 SCF_converged time: 114.000 s ( 1.90 min)
STRU_0.96 max_SCF: 14 SCF_converged time: 116.642 s ( 1.94 min)
STRU_0.98 max_SCF: 14 SCF_converged time: 115.418 s ( 1.92 min)
STRU_1.00 max_SCF: 14 SCF_converged time: 117.051 s ( 1.95 min)
STRU_1.02 max_SCF: 14 SCF_converged time: 116.601 s ( 1.94 min)
STRU_1.04 max_SCF: 14 SCF_converged time: 111.795 s ( 1.86 min)
STRU_1.06 max_SCF: 14 SCF_converged time: 118.111 s ( 1.97 min)
----------------------------------------
Max SCF steps in atompaw111 : 14
SCF not converged count : 0
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$\Delta$ 测试结果
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| ========== Delta ==================
eos fitted result for Th_X_Diamond:
V0 B0 BP 1-R^2
benchMark 45.74819934 29.50091813 1.36267017
fitted 45.81904079 29.49857302 1.38166929 5.9953995186e-06
delta: 0.45324599
nu: 0.15477021
epsilon: 0.09990541
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BandGap测试结果
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| ========== Bandgap=================
+-------------------------- Summary ----------------------------+
Band Character: Metallic
Band Gap (eV): -0.8989
Eigenvalue of VBM (eV): 4.9248
Eigenvalue of CBM (eV): 4.0260
Fermi Energy (eV): 4.1501
Band Indexes of VBM & CBM: 12 13
Kpt Indexes of VBM & CBM: 63 168
Location of VBM (frac.): 0.115385 0.115385 -0.000000
Location of CBM (frac.): 0.384615 0.384615 -0.000000
=======END atompaw111 =======================
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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
2. Th_s
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
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| ========== atompaw200 ======================
========== Scf-converge============
STRU_0.94 max_SCF: 15 SCF_converged time: 87.279 s ( 1.45 min)
STRU_0.96 max_SCF: 15 SCF_converged time: 88.186 s ( 1.47 min)
STRU_0.98 max_SCF: 15 SCF_converged time: 89.000 s ( 1.48 min)
STRU_1.00 max_SCF: 15 SCF_converged time: 97.176 s ( 1.62 min)
STRU_1.02 max_SCF: 15 SCF_converged time: 93.180 s ( 1.55 min)
STRU_1.04 max_SCF: 15 SCF_converged time: 94.186 s ( 1.57 min)
STRU_1.06 max_SCF: 15 SCF_converged time: 95.658 s ( 1.59 min)
----------------------------------------
Max SCF steps in atompaw200 : 15
SCF not converged count : 0
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$\Delta$ 测试结果
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| ========== Delta ==================
eos fitted result for Th_X_Diamond:
V0 B0 BP 1-R^2
benchMark 45.74819934 29.50091813 1.36267017
fitted 46.27844929 30.93796312 1.52242742 8.1871115624e-06
delta: 3.51933256
nu: 1.17698257
epsilon: 0.70708485
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BandGap测试结果
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| ========== Bandgap=================
+-------------------------- Summary ----------------------------+
Band Character: Metallic
Band Gap (eV): -0.9157
Eigenvalue of VBM (eV): 1.9455
Eigenvalue of CBM (eV): 1.0298
Fermi Energy (eV): 1.1494
Band Indexes of VBM & CBM: 10 11
Kpt Indexes of VBM & CBM: 63 168
Location of VBM (frac.): 0.115385 0.115385 -0.000000
Location of CBM (frac.): 0.384615 0.384615 -0.000000
=======END atompaw200 =======================
|
Th_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
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| ========== atompaw213 ======================
========== Scf-converge============
STRU_0.94 max_SCF: 15 SCF_converged time: 87.959 s ( 1.47 min)
STRU_0.96 max_SCF: 15 SCF_converged time: 89.820 s ( 1.50 min)
STRU_0.98 max_SCF: 15 SCF_converged time: 89.734 s ( 1.50 min)
STRU_1.00 max_SCF: 15 SCF_converged time: 91.782 s ( 1.53 min)
STRU_1.02 max_SCF: 15 SCF_converged time: 101.202 s ( 1.69 min)
STRU_1.04 max_SCF: 15 SCF_converged time: 93.581 s ( 1.56 min)
STRU_1.06 max_SCF: 15 SCF_converged time: 94.924 s ( 1.58 min)
----------------------------------------
Max SCF steps in atompaw213 : 15
SCF not converged count : 0
|
$\Delta$ 测试结果
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| ========== Delta ==================
eos fitted result for Th_X_Diamond:
V0 B0 BP 1-R^2
benchMark 45.74819934 29.50091813 1.36267017
fitted 46.56344597 31.38807662 1.65623946 6.6738753312e-06
delta: 5.44996924
nu: 1.79393726
epsilon: 1.00376175
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BandGap测试结果
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| ========== Bandgap=================
+-------------------------- Summary ----------------------------+
Band Character: Metallic
Band Gap (eV): -0.9195
Eigenvalue of VBM (eV): 1.9030
Eigenvalue of CBM (eV): 0.9835
Fermi Energy (eV): 1.1040
Band Indexes of VBM & CBM: 10 11
Kpt Indexes of VBM & CBM: 63 168
Location of VBM (frac.): 0.115385 0.115385 -0.000000
Location of CBM (frac.): 0.384615 0.384615 -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
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7
8
9
10
11
12
| ========== atompaw212 ======================
========== Scf-converge============
STRU_0.94 max_SCF: 14 SCF_converged time: 106.725 s ( 1.78 min)
STRU_0.96 max_SCF: 14 SCF_converged time: 107.042 s ( 1.78 min)
STRU_0.98 max_SCF: 13 SCF_converged time: 100.971 s ( 1.68 min)
STRU_1.00 max_SCF: 13 SCF_converged time: 101.275 s ( 1.69 min)
STRU_1.02 max_SCF: 13 SCF_converged time: 102.165 s ( 1.70 min)
STRU_1.04 max_SCF: 13 SCF_converged time: 109.704 s ( 1.83 min)
STRU_1.06 max_SCF: 13 SCF_converged time: 103.997 s ( 1.73 min)
----------------------------------------
Max SCF steps in atompaw212 : 14
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 Th_X_Diamond:
V0 B0 BP 1-R^2
benchMark 45.74819934 29.50091813 1.36267017
fitted 46.57473952 31.39855394 1.65640936 6.5978095668e-06
delta: 5.52549552
nu: 1.81810343
epsilon: 1.01396139
|
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): -0.9192
Eigenvalue of VBM (eV): 1.9033
Eigenvalue of CBM (eV): 0.9841
Fermi Energy (eV): 1.1045
Band Indexes of VBM & CBM: 10 11
Kpt Indexes of VBM & CBM: 63 168
Location of VBM (frac.): 0.115385 0.115385 -0.000000
Location of CBM (frac.): 0.384615 0.384615 -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: 14 SCF_converged time: 106.634 s ( 1.78 min)
STRU_0.96 max_SCF: 14 SCF_converged time: 107.139 s ( 1.79 min)
STRU_0.98 max_SCF: 13 SCF_converged time: 100.807 s ( 1.68 min)
STRU_1.00 max_SCF: 13 SCF_converged time: 98.039 s ( 1.63 min)
STRU_1.02 max_SCF: 13 SCF_converged time: 102.023 s ( 1.70 min)
STRU_1.04 max_SCF: 13 SCF_converged time: 102.848 s ( 1.71 min)
STRU_1.06 max_SCF: 13 SCF_converged time: 103.865 s ( 1.73 min)
----------------------------------------
Max SCF steps in atompaw211 : 14
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 Th_X_Diamond:
V0 B0 BP 1-R^2
benchMark 45.74819934 29.50091813 1.36267017
fitted 46.57579638 31.41671392 1.65897664 6.6911581961e-06
delta: 5.53512005
nu: 1.82084494
epsilon: 1.01507391
|
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): -0.9192
Eigenvalue of VBM (eV): 1.9034
Eigenvalue of CBM (eV): 0.9841
Fermi Energy (eV): 1.1045
Band Indexes of VBM & CBM: 10 11
Kpt Indexes of VBM & CBM: 63 168
Location of VBM (frac.): 0.115385 0.115385 -0.000000
Location of CBM (frac.): 0.384615 0.384615 -0.000000
=======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. Th_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
Diamond
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: 16 SCF_converged time: 104.548 s ( 1.74 min)
STRU_0.96 max_SCF: 16 SCF_converged time: 104.591 s ( 1.74 min)
STRU_0.98 max_SCF: 16 SCF_converged time: 101.061 s ( 1.68 min)
STRU_1.00 max_SCF: 16 SCF_converged time: 106.927 s ( 1.78 min)
STRU_1.02 max_SCF: 16 SCF_converged time: 106.190 s ( 1.77 min)
STRU_1.04 max_SCF: 16 SCF_converged time: 107.517 s ( 1.79 min)
STRU_1.06 max_SCF: 17 SCF_converged time: 114.038 s ( 1.90 min)
----------------------------------------
Max SCF steps in atompaw323 : 17
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 Th_X_Diamond:
V0 B0 BP 1-R^2
benchMark 45.74819934 29.50091813 1.36267017
fitted 45.79475797 29.99615989 1.46959754 5.0570090908e-06
delta: 0.33874998
nu: 0.13278478
epsilon: 0.07409813
|
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): -0.9062
Eigenvalue of VBM (eV): 7.6492
Eigenvalue of CBM (eV): 6.7430
Fermi Energy (eV): 6.8626
Band Indexes of VBM & CBM: 12 13
Kpt Indexes of VBM & CBM: 63 168
Location of VBM (frac.): 0.115385 0.115385 -0.000000
Location of CBM (frac.): 0.384615 0.384615 -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: 16 SCF_converged time: 119.659 s ( 1.99 min)
STRU_0.96 max_SCF: 16 SCF_converged time: 116.526 s ( 1.94 min)
STRU_0.98 max_SCF: 16 SCF_converged time: 120.935 s ( 2.02 min)
STRU_1.00 max_SCF: 16 SCF_converged time: 122.918 s ( 2.05 min)
STRU_1.02 max_SCF: 16 SCF_converged time: 125.643 s ( 2.09 min)
STRU_1.04 max_SCF: 16 SCF_converged time: 122.955 s ( 2.05 min)
STRU_1.06 max_SCF: 17 SCF_converged time: 136.757 s ( 2.28 min)
----------------------------------------
Max SCF steps in atompaw322 : 17
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 Th_X_Diamond:
V0 B0 BP 1-R^2
benchMark 45.74819934 29.50091813 1.36267017
fitted 45.79244242 29.99359474 1.46843953 5.0509652526e-06
delta: 0.32441177
nu: 0.12864792
epsilon: 0.07096744
|
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): -0.9062
Eigenvalue of VBM (eV): 7.6492
Eigenvalue of CBM (eV): 6.7429
Fermi Energy (eV): 6.8626
Band Indexes of VBM & CBM: 12 13
Kpt Indexes of VBM & CBM: 63 168
Location of VBM (frac.): 0.115385 0.115385 -0.000000
Location of CBM (frac.): 0.384615 0.384615 -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: 16 SCF_converged time: 114.956 s ( 1.92 min)
STRU_0.96 max_SCF: 16 SCF_converged time: 125.615 s ( 2.09 min)
STRU_0.98 max_SCF: 16 SCF_converged time: 122.268 s ( 2.04 min)
STRU_1.00 max_SCF: 16 SCF_converged time: 121.661 s ( 2.03 min)
STRU_1.02 max_SCF: 16 SCF_converged time: 123.532 s ( 2.06 min)
STRU_1.04 max_SCF: 16 SCF_converged time: 123.295 s ( 2.05 min)
STRU_1.06 max_SCF: 17 SCF_converged time: 131.047 s ( 2.18 min)
----------------------------------------
Max SCF steps in atompaw321 : 17
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 Th_X_Diamond:
V0 B0 BP 1-R^2
benchMark 45.74819934 29.50091813 1.36267017
fitted 45.78911459 29.95475649 1.60911182 2.6310261806e-06
delta: 0.31578580
nu: 0.12464928
epsilon: 0.06907110
|
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): -0.9062
Eigenvalue of VBM (eV): 7.6495
Eigenvalue of CBM (eV): 6.7432
Fermi Energy (eV): 6.8628
Band Indexes of VBM & CBM: 12 13
Kpt Indexes of VBM & CBM: 63 168
Location of VBM (frac.): 0.115385 0.115385 -0.000000
Location of CBM (frac.): 0.384615 0.384615 -0.000000
=======END atompaw321 =======================
|
BCC
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: 11 SCF_converged time: 71.126 s ( 1.19 min)
STRU_0.96 max_SCF: 11 SCF_converged time: 71.218 s ( 1.19 min)
STRU_0.98 max_SCF: 11 SCF_converged time: 72.692 s ( 1.21 min)
STRU_1.00 max_SCF: 11 SCF_converged time: 73.665 s ( 1.23 min)
STRU_1.02 max_SCF: 11 SCF_converged time: 72.277 s ( 1.20 min)
STRU_1.04 max_SCF: 11 SCF_converged time: 72.659 s ( 1.21 min)
STRU_1.06 max_SCF: 11 SCF_converged time: 81.512 s ( 1.36 min)
----------------------------------------
Max SCF steps in atompaw323 : 11
SCF not converged count : 0
|
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11
| ========== Delta ==================
eos fitted result for Th_X_BCC:
V0 B0 BP 1-R^2
benchMark 32.57264214 58.78183299 3.62790000
fitted 32.57199112 58.90294130 3.79077043 2.7078647262e-08
delta: 0.03089557
nu: 0.01517872
epsilon: 0.00472573
|
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): -1.8532
Eigenvalue of VBM (eV): 12.4666
Eigenvalue of CBM (eV): 10.6135
Fermi Energy (eV): 11.3150
Band Indexes of VBM & CBM: 6 7
Kpt Indexes of VBM & CBM: 1 1112
Location of VBM (frac.): 0.000000 0.000000 0.000000
Location of CBM (frac.): -0.394737 -0.394737 0.157895
=======END atompaw323 =======================
|
FCC
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: 11 SCF_converged time: 66.842 s ( 1.11 min)
STRU_0.96 max_SCF: 11 SCF_converged time: 65.509 s ( 1.09 min)
STRU_0.98 max_SCF: 11 SCF_converged time: 73.147 s ( 1.22 min)
STRU_1.00 max_SCF: 11 SCF_converged time: 74.663 s ( 1.24 min)
STRU_1.02 max_SCF: 11 SCF_converged time: 74.407 s ( 1.24 min)
STRU_1.04 max_SCF: 11 SCF_converged time: 74.098 s ( 1.23 min)
STRU_1.06 max_SCF: 11 SCF_converged time: 74.592 s ( 1.24 min)
----------------------------------------
Max SCF steps in atompaw323 : 11
SCF not converged count : 0
|
$\Delta$ 测试结果
1
2
3
4
5
6
7
8
9
10
11
| ========== Delta ==================
eos fitted result for Th_X_FCC:
V0 B0 BP 1-R^2
benchMark 32.18856131 55.08485980 3.30599434
fitted 32.22959536 55.28571380 3.22364117 4.4623928660e-07
delta: 0.48686481
nu: 0.12884663
epsilon: 0.08085212
|
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): -1.5157
Eigenvalue of VBM (eV): 12.4956
Eigenvalue of CBM (eV): 10.9799
Fermi Energy (eV): 11.6084
Band Indexes of VBM & CBM: 6 7
Kpt Indexes of VBM & CBM: 14 1204
Location of VBM (frac.): 0.351351 -0.000000 0.000000
Location of CBM (frac.): -0.189189 0.324324 0.135135
=======END atompaw323 =======================
|
SC
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: 11 SCF_converged time: 50.289 s ( 0.84 min)
STRU_0.96 max_SCF: 11 SCF_converged time: 50.534 s ( 0.84 min)
STRU_0.98 max_SCF: 11 SCF_converged time: 49.516 s ( 0.83 min)
STRU_1.00 max_SCF: 12 SCF_converged time: 54.591 s ( 0.91 min)
STRU_1.02 max_SCF: 12 SCF_converged time: 54.667 s ( 0.91 min)
STRU_1.04 max_SCF: 12 SCF_converged time: 55.554 s ( 0.93 min)
STRU_1.06 max_SCF: 12 SCF_converged time: 54.414 s ( 0.91 min)
----------------------------------------
Max SCF steps in atompaw323 : 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 Th_X_SC:
V0 B0 BP 1-R^2
benchMark 35.34209918 42.53786801 3.38121895
fitted 35.40854907 42.65051956 3.47928557 2.2616322543e-07
delta: 0.63153797
nu: 0.18844297
epsilon: 0.12347158
|
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): -2.2092
Eigenvalue of VBM (eV): 10.7396
Eigenvalue of CBM (eV): 8.5304
Fermi Energy (eV): 10.1448
Band Indexes of VBM & CBM: 6 7
Kpt Indexes of VBM & CBM: 605 1
Location of VBM (frac.): 0.484849 0.484849 0.121212
Location of CBM (frac.): 0.000000 0.000000 0.000000
=======END atompaw323 =======================
|
XX-atompaw-3
说明，在atompaw-2的基础上将rrkj修改为了polynom多项式
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
| ========== atompaw333 ======================
========== Scf-converge============
STRU_0.94 max_SCF: 20 SCF_converged time: 144.009 s ( 2.40 min)
STRU_0.96 max_SCF: 20 SCF_converged time: 145.995 s ( 2.43 min)
STRU_0.98 max_SCF: 20 SCF_converged time: 140.359 s ( 2.34 min)
STRU_1.00 max_SCF: 20 SCF_converged time: 149.049 s ( 2.48 min)
STRU_1.02 max_SCF: 21 SCF_converged time: 154.668 s ( 2.58 min)
STRU_1.04 max_SCF: 21 SCF_converged time: 156.755 s ( 2.61 min)
STRU_1.06 max_SCF: 20 SCF_converged time: 153.505 s ( 2.56 min)
----------------------------------------
Max SCF steps in atompaw333 : 21
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 Th_X_Diamond:
V0 B0 BP 1-R^2
benchMark 45.74819934 29.50091813 1.36267017
fitted 45.80237165 30.04842666 1.49801632 5.9180266349e-06
delta: 0.39307628
nu: 0.15171767
epsilon: 0.08587731
|
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): -0.9053
Eigenvalue of VBM (eV): 7.6686
Eigenvalue of CBM (eV): 6.7632
Fermi Energy (eV): 6.8829
Band Indexes of VBM & CBM: 12 13
Kpt Indexes of VBM & CBM: 63 168
Location of VBM (frac.): 0.115385 0.115385 -0.000000
Location of CBM (frac.): 0.384615 0.384615 -0.000000
=======END atompaw333 =======================
|
2. atompaw2POTCAR with atompaw Grid
$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果
收敛步数
1
2
3
4
5
6
7
8
9
10
11
12
| ========== atompaw332 ======================
========== Scf-converge============
STRU_0.94 max_SCF: 20 SCF_converged time: 164.398 s ( 2.74 min)
STRU_0.96 max_SCF: 20 SCF_converged time: 158.404 s ( 2.64 min)
STRU_0.98 max_SCF: 20 SCF_converged time: 166.713 s ( 2.78 min)
STRU_1.00 max_SCF: 20 SCF_converged time: 170.497 s ( 2.84 min)
STRU_1.02 max_SCF: 20 SCF_converged time: 170.581 s ( 2.84 min)
STRU_1.04 max_SCF: 20 SCF_converged time: 169.900 s ( 2.83 min)
STRU_1.06 max_SCF: 20 SCF_converged time: 181.636 s ( 3.03 min)
----------------------------------------
Max SCF steps in atompaw332 : 20
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 Th_X_Diamond:
V0 B0 BP 1-R^2
benchMark 45.74819934 29.50091813 1.36267017
fitted 45.80177512 30.04817469 1.49857623 5.9462462871e-06
delta: 0.38948599
nu: 0.15069304
epsilon: 0.08507024
|
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): -0.9053
Eigenvalue of VBM (eV): 7.6686
Eigenvalue of CBM (eV): 6.7632
Fermi Energy (eV): 6.8829
Band Indexes of VBM & CBM: 12 13
Kpt Indexes of VBM & CBM: 63 168
Location of VBM (frac.): 0.115385 0.115385 -0.000000
Location of CBM (frac.): 0.384615 0.384615 -0.000000
=======END atompaw332 =======================
|
3. atompaw Mabinit2POTCAR with atompaw Grid
$\Delta$ 测试结果:使用VASP 6.5.0进行EOS计算测试、收敛步数、BandGap测试结果
收敛步数
1
2
3
4
5
6
7
8
9
10
11
12
| ========== atompaw331 ======================
========== Scf-converge============
STRU_0.94 max_SCF: 20 SCF_converged time: 158.207 s ( 2.64 min)
STRU_0.96 max_SCF: 20 SCF_converged time: 171.996 s ( 2.87 min)
STRU_0.98 max_SCF: 20 SCF_converged time: 168.839 s ( 2.81 min)
STRU_1.00 max_SCF: 20 SCF_converged time: 169.209 s ( 2.82 min)
STRU_1.02 max_SCF: 20 SCF_converged time: 170.135 s ( 2.84 min)
STRU_1.04 max_SCF: 20 SCF_converged time: 170.818 s ( 2.85 min)
STRU_1.06 max_SCF: 20 SCF_converged time: 172.510 s ( 2.88 min)
----------------------------------------
Max SCF steps in atompaw331 : 20
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 Th_X_Diamond:
V0 B0 BP 1-R^2
benchMark 45.74819934 29.50091813 1.36267017
fitted 45.79707625 29.99944557 1.63027855 3.1422296771e-06
delta: 0.37070111
nu: 0.14290234
epsilon: 0.08104653
|
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): -0.9053
Eigenvalue of VBM (eV): 7.6687
Eigenvalue of CBM (eV): 6.7634
Fermi Energy (eV): 6.8830
Band Indexes of VBM & CBM: 12 13
Kpt Indexes of VBM & CBM: 63 168
Location of VBM (frac.): 0.115385 0.115385 -0.000000
Location of CBM (frac.): 0.384615 0.384615 -0.000000
=======END atompaw331 =======================
|
XX-atompaw-4
1. atompaw2POTCAR with VASP Grid
收敛步数
1
2
3
4
5
6
7
8
9
10
11
12
| ========== atompaw343 ======================
========== Scf-converge============
STRU_0.94 max_SCF: 16 SCF_converged time: 104.806 s ( 1.75 min)
STRU_0.96 max_SCF: 16 SCF_converged time: 105.644 s ( 1.76 min)
STRU_0.98 max_SCF: 16 SCF_converged time: 105.471 s ( 1.76 min)
STRU_1.00 max_SCF: 16 SCF_converged time: 106.604 s ( 1.78 min)
STRU_1.02 max_SCF: 16 SCF_converged time: 102.474 s ( 1.71 min)
STRU_1.04 max_SCF: 16 SCF_converged time: 106.134 s ( 1.77 min)
STRU_1.06 max_SCF: 17 SCF_converged time: 114.126 s ( 1.90 min)
----------------------------------------
Max SCF steps in atompaw343 : 17
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 Th_X_Diamond:
V0 B0 BP 1-R^2
benchMark 45.74819934 29.50091813 1.36267017
fitted 45.79309872 30.05112645 1.49503370 5.3692849047e-06
delta: 0.33718068
nu: 0.13673106
epsilon: 0.07366806
|
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): -0.9062
Eigenvalue of VBM (eV): 7.6777
Eigenvalue of CBM (eV): 6.7716
Fermi Energy (eV): 6.8912
Band Indexes of VBM & CBM: 12 13
Kpt Indexes of VBM & CBM: 63 168
Location of VBM (frac.): 0.115385 0.115385 -0.000000
Location of CBM (frac.): 0.384615 0.384615 -0.000000
=======END atompaw343 =======================
|
2. atompaw2POTCAR with atompaw Grid
收敛步数
1
2
3
4
5
6
7
8
9
10
11
12
| ========== atompaw342 ======================
========== Scf-converge============
STRU_0.94 max_SCF: 16 SCF_converged time: 151.648 s ( 2.53 min)
STRU_0.96 max_SCF: 16 SCF_converged time: 147.915 s ( 2.47 min)
STRU_0.98 max_SCF: 16 SCF_converged time: 152.585 s ( 2.54 min)
STRU_1.00 max_SCF: 16 SCF_converged time: 154.102 s ( 2.57 min)
STRU_1.02 max_SCF: 16 SCF_converged time: 154.203 s ( 2.57 min)
STRU_1.04 max_SCF: 16 SCF_converged time: 155.891 s ( 2.60 min)
STRU_1.06 max_SCF: 17 SCF_converged time: 172.356 s ( 2.87 min)
----------------------------------------
Max SCF steps in atompaw342 : 17
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 Th_X_Diamond:
V0 B0 BP 1-R^2
benchMark 45.74819934 29.50091813 1.36267017
fitted 45.79273424 30.05129559 1.49483983 5.3722788292e-06
delta: 0.33501046
nu: 0.13617475
epsilon: 0.07322814
|
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): -0.9062
Eigenvalue of VBM (eV): 7.6777
Eigenvalue of CBM (eV): 6.7715
Fermi Energy (eV): 6.8912
Band Indexes of VBM & CBM: 12 13
Kpt Indexes of VBM & CBM: 63 168
Location of VBM (frac.): 0.115385 0.115385 -0.000000
Location of CBM (frac.): 0.384615 0.384615 -0.000000
=======END atompaw342 =======================
|
3. atompaw Mabinit2POTCAR with atompaw Grid
收敛步数
1
2
3
4
5
6
7
8
9
10
11
12
| ========== atompaw341 ======================
========== Scf-converge============
STRU_0.94 max_SCF: 16 SCF_converged time: 147.061 s ( 2.45 min)
STRU_0.96 max_SCF: 16 SCF_converged time: 157.018 s ( 2.62 min)
STRU_0.98 max_SCF: 16 SCF_converged time: 152.936 s ( 2.55 min)
STRU_1.00 max_SCF: 16 SCF_converged time: 152.046 s ( 2.53 min)
STRU_1.02 max_SCF: 16 SCF_converged time: 154.110 s ( 2.57 min)
STRU_1.04 max_SCF: 16 SCF_converged time: 154.069 s ( 2.57 min)
STRU_1.06 max_SCF: 17 SCF_converged time: 164.019 s ( 2.73 min)
----------------------------------------
Max SCF steps in atompaw341 : 17
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 Th_X_Diamond:
V0 B0 BP 1-R^2
benchMark 45.74819934 29.50091813 1.36267017
fitted 45.79125536 29.94890668 1.57016069 2.3279258178e-06
delta: 0.32392679
nu: 0.12561503
epsilon: 0.07090977
|
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): -0.9062
Eigenvalue of VBM (eV): 7.6779
Eigenvalue of CBM (eV): 6.7717
Fermi Energy (eV): 6.8913
Band Indexes of VBM & CBM: 12 13
Kpt Indexes of VBM & CBM: 63 168
Location of VBM (frac.): 0.115385 0.115385 -0.000000
Location of CBM (frac.): 0.384615 0.384615 -0.000000
=======END atompaw341 =======================
|
4. Th_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
收敛步数
1
2
3
4
5
6
7
8
9
10
11
12
| ========== atompaw413 ======================
========== Scf-converge============
STRU_0.94 max_SCF: 16 SCF_converged time: 104.132 s ( 1.74 min)
STRU_0.96 max_SCF: 16 SCF_converged time: 110.838 s ( 1.85 min)
STRU_0.98 max_SCF: 16 SCF_converged time: 99.835 s ( 1.66 min)
STRU_1.00 max_SCF: 16 SCF_converged time: 105.237 s ( 1.75 min)
STRU_1.02 max_SCF: 16 SCF_converged time: 106.210 s ( 1.77 min)
STRU_1.04 max_SCF: 16 SCF_converged time: 113.379 s ( 1.89 min)
STRU_1.06 max_SCF: 16 SCF_converged time: 107.773 s ( 1.80 min)
----------------------------------------
Max SCF steps in atompaw413 : 16
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 Th_X_Diamond:
V0 B0 BP 1-R^2
benchMark 45.74819934 29.50091813 1.36267017
fitted 45.53187525 29.10931240 1.40460408 5.2225395402e-06
delta: 1.37353824
nu: 0.47872494
epsilon: 0.30265009
|
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): -0.8865
Eigenvalue of VBM (eV): 4.0063
Eigenvalue of CBM (eV): 3.1198
Fermi Energy (eV): 3.2431
Band Indexes of VBM & CBM: 12 13
Kpt Indexes of VBM & CBM: 63 168
Location of VBM (frac.): 0.115385 0.115385 -0.000000
Location of CBM (frac.): 0.384615 0.384615 -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: 16 SCF_converged time: 118.654 s ( 1.98 min)
STRU_0.96 max_SCF: 16 SCF_converged time: 114.013 s ( 1.90 min)
STRU_0.98 max_SCF: 16 SCF_converged time: 118.090 s ( 1.97 min)
STRU_1.00 max_SCF: 16 SCF_converged time: 119.961 s ( 2.00 min)
STRU_1.02 max_SCF: 16 SCF_converged time: 122.150 s ( 2.04 min)
STRU_1.04 max_SCF: 16 SCF_converged time: 123.675 s ( 2.06 min)
STRU_1.06 max_SCF: 16 SCF_converged time: 122.302 s ( 2.04 min)
----------------------------------------
Max SCF steps in atompaw412 : 16
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 Th_X_Diamond:
V0 B0 BP 1-R^2
benchMark 45.74819934 29.50091813 1.36267017
fitted 45.53197890 29.11387571 1.40602926 5.2249142749e-06
delta: 1.37270375
nu: 0.47839483
epsilon: 0.30244480
|
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): -0.8865
Eigenvalue of VBM (eV): 4.0063
Eigenvalue of CBM (eV): 3.1199
Fermi Energy (eV): 3.2431
Band Indexes of VBM & CBM: 12 13
Kpt Indexes of VBM & CBM: 63 168
Location of VBM (frac.): 0.115385 0.115385 -0.000000
Location of CBM (frac.): 0.384615 0.384615 -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: 16 SCF_converged time: 117.744 s ( 1.96 min)
STRU_0.96 max_SCF: 16 SCF_converged time: 114.855 s ( 1.91 min)
STRU_0.98 max_SCF: 16 SCF_converged time: 124.951 s ( 2.08 min)
STRU_1.00 max_SCF: 16 SCF_converged time: 121.784 s ( 2.03 min)
STRU_1.02 max_SCF: 16 SCF_converged time: 121.932 s ( 2.03 min)
STRU_1.04 max_SCF: 16 SCF_converged time: 122.317 s ( 2.04 min)
STRU_1.06 max_SCF: 16 SCF_converged time: 123.062 s ( 2.05 min)
----------------------------------------
Max SCF steps in atompaw411 : 16
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 Th_X_Diamond:
V0 B0 BP 1-R^2
benchMark 45.74819934 29.50091813 1.36267017
fitted 45.53653099 28.96075426 1.36482818 2.9233984727e-06
delta: 1.34985483
nu: 0.47286902
epsilon: 0.29830791
|
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): -0.8865
Eigenvalue of VBM (eV): 4.0062
Eigenvalue of CBM (eV): 3.1198
Fermi Energy (eV): 3.2430
Band Indexes of VBM & CBM: 12 13
Kpt Indexes of VBM & CBM: 63 168
Location of VBM (frac.): 0.115385 0.115385 -0.000000
Location of CBM (frac.): 0.384615 0.384615 -0.000000
=======END atompaw411 =======================
|
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
5. XX_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
