Using VASP

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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

4084 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

3022 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

3774 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

2998 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

3927 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

3510 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

4617 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

2109 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

1993 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

6813 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

2569 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

3706 Views

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

Last post by martin.schlipf « Fri May 27, 2022 1:23 pm
Replies: 3
by abdul_jaleel1 » Thu May 26, 2022 11:05 am

3 Replies

5772 Views

Last post by martin.schlipf
Fri May 27, 2022 1:23 pm
How to compute band edges for bulk materials using vasp ?

Last post by martin.schlipf « Wed May 25, 2022 7:57 am
Replies: 4
by scanmat_centre » Thu May 12, 2022 8:07 am

4 Replies

3368 Views

Last post by martin.schlipf
Wed May 25, 2022 7:57 am
Dielectric with hybrid functional

Last post by IBRAHIM « Tue May 24, 2022 7:08 am
Replies: 10
by IBRAHIM » Fri Apr 15, 2022 6:37 am

10 Replies

7564 Views

Last post by IBRAHIM
Tue May 24, 2022 7:08 am
SOC structural relaxation

Last post by juihung_hung « Sat May 21, 2022 7:04 am
Replies: 2
by juihung_hung » Fri May 20, 2022 3:31 am

2 Replies

2790 Views

Last post by juihung_hung
Sat May 21, 2022 7:04 am
hybrid parallelization using OPENMP+MPI

Last post by andreas.singraber « Fri May 20, 2022 3:25 pm
Replies: 1
by musanna_galib » Tue May 17, 2022 6:57 pm

1 Replies

2349 Views

Last post by andreas.singraber
Fri May 20, 2022 3:25 pm
Continuation of Machine Learning Jobs

Last post by julien_steffen « Fri May 13, 2022 3:22 pm
Replies: 4
by julien_steffen » Tue May 10, 2022 4:07 pm

4 Replies

3909 Views

Last post by julien_steffen
Fri May 13, 2022 3:22 pm
DFT calculations crashing with "EDDDAV error" when performed on too many cpus

Last post by andreas.singraber « Fri May 13, 2022 9:59 am
Replies: 3
by kdoblhoff » Wed May 04, 2022 7:02 am

3 Replies

3272 Views

Last post by andreas.singraber
Fri May 13, 2022 9:59 am
Error EDDDAV: Call to ZHEGV failed. Returncode = 12 2 16

Last post by kai_oshiro « Thu May 12, 2022 4:34 am
Replies: 4
by kai_oshiro » Mon Apr 18, 2022 11:28 am

4 Replies

8127 Views

Last post by kai_oshiro
Thu May 12, 2022 4:34 am

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