Using VASP

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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

4174 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

3850 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

4870 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

2250 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

2120 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

7593 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

2675 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

3947 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

6033 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

3568 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

7943 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

2907 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

2465 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

4139 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

4060 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

9101 Views

Last post by kai_oshiro
Thu May 12, 2022 4:34 am
Error EDDDAV Call to ZHEGV failed. Returncode = 399 1 400

Last post by aniket_singha « Wed May 11, 2022 11:14 am
Replies: 2
by aniket_singha » Tue May 10, 2022 2:43 am

2 Replies

2825 Views

Last post by aniket_singha
Wed May 11, 2022 11:14 am
strange energy in MD simulation

Last post by bo_gao « Wed May 11, 2022 1:51 am
Replies: 4
by bo_gao » Thu Apr 14, 2022 8:44 am

4 Replies

4197 Views

Last post by bo_gao
Wed May 11, 2022 1:51 am
SOC and LDIPOL = T

Last post by marie-therese.huebsch « Mon May 09, 2022 1:13 pm
Replies: 9
by aedstrom » Mon Mar 14, 2022 7:01 pm

9 Replies

7958 Views

Last post by marie-therese.huebsch
Mon May 09, 2022 1:13 pm
Incomplete simulation of single point SCF calculation

Last post by aniket_singha « Mon May 09, 2022 9:52 am
Replies: 3
by aniket_singha » Sat May 07, 2022 2:14 pm

3 Replies

3476 Views

Last post by aniket_singha
Mon May 09, 2022 9:52 am

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