Using VASP

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Correct pseudopotentials for METAGGA

Last post by martin.schlipf « Tue Jun 14, 2022 6:38 am
Replies: 5
by xin_li3 » Tue Jun 07, 2022 7:21 pm

5 Replies

4731 Views

Last post by martin.schlipf
Tue Jun 14, 2022 6:38 am
Position of Fermi level in the semiconducting material

Last post by alok_shukla1 « Mon Jun 13, 2022 8:46 am
Replies: 2
by alok_shukla1 » Sun May 29, 2022 2:04 am

2 Replies

2981 Views

Last post by alok_shukla1
Mon Jun 13, 2022 8:46 am
Accuracy of TDDFT for spin-polarized systems

Last post by alexey.tal « Fri Jun 10, 2022 12:48 pm
Replies: 1
by guyohad » Thu Jun 09, 2022 11:32 am

1 Replies

2257 Views

Last post by alexey.tal
Fri Jun 10, 2022 12:48 pm
Can't smearing be switched off?

Last post by martin.schlipf « Wed Jun 08, 2022 7:21 am
Replies: 1
by peter_deak1 » Wed Jun 08, 2022 5:50 am

1 Replies

2068 Views

Last post by martin.schlipf
Wed Jun 08, 2022 7:21 am
NUPDOWN = 1 makes Fermi-level go haywire

Last post by martin.schlipf « Wed Jun 08, 2022 7:14 am
Replies: 1
by peter_deak1 » Wed Jun 08, 2022 5:44 am

1 Replies

2082 Views

Last post by martin.schlipf
Wed Jun 08, 2022 7:14 am
Electronic density plots In py4vasp

Last post by martin.schlipf « Tue Jun 07, 2022 12:40 pm
Replies: 4
by cameron_scott » Wed Jun 01, 2022 3:59 pm

4 Replies

3198 Views

Last post by martin.schlipf
Tue Jun 07, 2022 12:40 pm
Holding In-plane lattice constants for heterostructures

Last post by martin.schlipf « Tue Jun 07, 2022 10:37 am
Replies: 5
by rightsuman » Thu May 26, 2022 4:48 am

5 Replies

3905 Views

Last post by martin.schlipf
Tue Jun 07, 2022 10:37 am
Density of states in low-symmetry large supercell

Last post by martin.schlipf « Tue Jun 07, 2022 10:08 am
Replies: 1
by tzuchen_liu2024 » Mon Jun 06, 2022 4:16 pm

1 Replies

2051 Views

Last post by martin.schlipf
Tue Jun 07, 2022 10:08 am
Efficiency between VASP and QE for water

Last post by martin.schlipf « Tue Jun 07, 2022 9:58 am
Replies: 7
by zhaoru_sun1 » Mon May 30, 2022 7:45 am

7 Replies

4270 Views

Last post by martin.schlipf
Tue Jun 07, 2022 9:58 am
0 Take all bands to calculate the charge density, even unoccupied bands are taken into account.

Last post by hszhao.cn@gmail.com « Tue Jun 07, 2022 5:48 am
Replies: 2
by hszhao.cn@gmail.com » Wed May 11, 2022 3:07 pm

2 Replies

3105 Views

Last post by hszhao.cn@gmail.com
Tue Jun 07, 2022 5:48 am
Positive energy for the case of METAGGA calculations

Last post by chandan_kumarvishwakarma1 « Thu Jun 02, 2022 1:59 pm
Replies: 4
by chandan_kumarvishwakarma1 » Fri May 27, 2022 11:55 am

4 Replies

3891 Views

Last post by chandan_kumarvishwakarma1
Thu Jun 02, 2022 1:59 pm
CO3^{2-} Optimization

Last post by martin.schlipf « Thu Jun 02, 2022 8:17 am
Replies: 3
by zhaoru_sun1 » Wed Jun 01, 2022 2:32 am

3 Replies

3091 Views

Last post by martin.schlipf
Thu Jun 02, 2022 8:17 am
SOC Band-structure convergence issue for a strained crystal

Last post by sougat_purohit « Wed Jun 01, 2022 12:42 pm
Replies: 6
by sougat_purohit » Mon May 30, 2022 9:52 am

6 Replies

4075 Views

Last post by sougat_purohit
Wed Jun 01, 2022 12:42 pm
warning: The distance between some ions is very small

Last post by martin.schlipf « Wed Jun 01, 2022 7:07 am
Replies: 3
by maria_dresser » Mon May 30, 2022 9:24 pm

3 Replies

3741 Views

Last post by martin.schlipf
Wed Jun 01, 2022 7:07 am
calculate solid-liquid interface by ML_FF

Last post by ferenc_karsai « Mon May 30, 2022 3:04 pm
Replies: 7
by suojiang_zhang1 » Mon May 30, 2022 9:42 am

7 Replies

4768 Views

Last post by ferenc_karsai
Mon May 30, 2022 3:04 pm
Coulomb energy in VASP

Last post by martin.schlipf « Mon May 30, 2022 10:47 am
Replies: 1
by jingyang_wang » Mon May 30, 2022 7:16 am

1 Replies

2190 Views

Last post by martin.schlipf
Mon May 30, 2022 10:47 am
problems when running MD simulation by using ML_FF

Last post by martin.schlipf « Mon May 30, 2022 7:08 am
Replies: 1
by suojiang_zhang1 » Mon May 30, 2022 5:55 am

1 Replies

2063 Views

Last post by martin.schlipf
Mon May 30, 2022 7:08 am
BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES

Last post by martin.schlipf « Mon May 30, 2022 7:04 am
Replies: 1
by aniket_singha » Sat May 28, 2022 11:09 am

1 Replies

7463 Views

Last post by martin.schlipf
Mon May 30, 2022 7:04 am
ML for ferroeelctric KNbO3

Last post by Zhi0838 « Mon May 30, 2022 5:26 am
Replies: 2
by Zhi0838 » Wed May 18, 2022 4:13 am

2 Replies

2634 Views

Last post by Zhi0838
Mon May 30, 2022 5:26 am
Memory requirement not met

Last post by aniket_singha « Sat May 28, 2022 10:57 am
Replies: 4
by aniket_singha » Fri May 13, 2022 5:22 am

4 Replies

3849 Views

Last post by aniket_singha
Sat May 28, 2022 10:57 am

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