Using VASP

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Question about NEB calculation

Last post by marie-therese.huebsch « Wed Nov 01, 2023 5:58 pm
Replies: 1
by SHANG_Yuxuan » Tue Oct 31, 2023 7:03 am

1 Replies

4400 Views

Last post by marie-therese.huebsch
Wed Nov 01, 2023 5:58 pm
Calculation crashing with NCORE > 1 (Intel MKL ERROR: Parameter 6 was incorrect on entry to DSTEIN2)

Last post by marie-therese.huebsch « Wed Nov 01, 2023 10:58 am
Replies: 2
by philipp_schulz » Sat Oct 28, 2023 6:21 am

2 Replies

11449 Views

Last post by marie-therese.huebsch
Wed Nov 01, 2023 10:58 am
Pseudo potential question

Last post by rishikanta_m « Tue Oct 31, 2023 3:05 am
Replies: 2
by rishikanta_m » Fri Oct 27, 2023 5:54 am

2 Replies

4440 Views

Last post by rishikanta_m
Tue Oct 31, 2023 3:05 am
LORBIT=11 and LORBIT=none

Last post by rishikanta_m « Tue Oct 31, 2023 3:04 am
Replies: 2
by rishikanta_m » Fri Oct 06, 2023 8:17 am

2 Replies

7558 Views

Last post by rishikanta_m
Tue Oct 31, 2023 3:04 am
identifying transitions from BSE/TDHF output

Last post by awang95 « Thu Oct 26, 2023 3:42 pm
Replies: 8
by awang95 » Tue Jun 27, 2023 5:00 pm

8 Replies

21218 Views

Last post by awang95
Thu Oct 26, 2023 3:42 pm
VCA in VASP 6.4 (with more than 2 elements having partial occupancy)

Last post by seyyedfaridoddin_fattahpour « Tue Oct 24, 2023 9:09 pm
Replies: 2
by seyyedfaridoddin_fattahpour » Mon Oct 23, 2023 5:33 pm

2 Replies

4500 Views

Last post by seyyedfaridoddin_fattahpour
Tue Oct 24, 2023 9:09 pm
Long MLFF learning times before SCF loops

Last post by andreas.singraber « Tue Oct 24, 2023 2:27 pm
Replies: 3
by burakgurlek » Tue Oct 17, 2023 5:21 pm

3 Replies

4813 Views

Last post by andreas.singraber
Tue Oct 24, 2023 2:27 pm
Negative values of piezoelectric tensor

Last post by marie-therese.huebsch « Tue Oct 24, 2023 7:52 am
Replies: 1
by prince_sharma » Sat Oct 21, 2023 2:43 am

1 Replies

1944 Views

Last post by marie-therese.huebsch
Tue Oct 24, 2023 7:52 am
Sub-Space-Matrix is not hermitian in surface slab calculation

Last post by julien_steffen « Mon Oct 23, 2023 3:39 pm
Replies: 2
by julien_steffen » Wed Oct 18, 2023 11:35 am

2 Replies

4346 Views

Last post by julien_steffen
Mon Oct 23, 2023 3:39 pm
Second harmonic generation calculations using vasp

Last post by rbhttri1 « Mon Oct 23, 2023 2:56 pm
Replies: 2
by rbhttri1 » Thu Oct 19, 2023 1:56 am

2 Replies

3865 Views

Last post by rbhttri1
Mon Oct 23, 2023 2:56 pm
Efficiency of Simultaneous Multithreading on a Cluster

Last post by mwuensch « Sun Oct 22, 2023 5:00 pm
Replies: 4
by mwuensch » Wed Oct 18, 2023 10:14 am

4 Replies

5848 Views

Last post by mwuensch
Sun Oct 22, 2023 5:00 pm
Zab_VDW parameter does not show in OUTCAR

Last post by gullbrekken « Sun Oct 22, 2023 11:43 am
Replies: 2
by gullbrekken » Sat Oct 21, 2023 9:01 am

2 Replies

2263 Views

Last post by gullbrekken
Sun Oct 22, 2023 11:43 am
superposition of atomic charge density

Last post by martin.schlipf « Fri Oct 20, 2023 7:15 am
Replies: 1
by li25662 » Thu Oct 19, 2023 9:26 pm

1 Replies

2277 Views

Last post by martin.schlipf
Fri Oct 20, 2023 7:15 am
Complex band structure

Last post by martin.schlipf « Fri Oct 20, 2023 6:22 am
Replies: 1
by golam_morshed » Mon Oct 16, 2023 6:23 pm

1 Replies

2370 Views

Last post by martin.schlipf
Fri Oct 20, 2023 6:22 am
Number of electrons for PARCHG for each k and n is 2?

Last post by yu-chang_chen2 « Wed Oct 18, 2023 5:18 pm
Replies: 4
by yu-chang_chen2 » Mon Oct 16, 2023 4:33 pm

4 Replies

4326 Views

Last post by yu-chang_chen2
Wed Oct 18, 2023 5:18 pm
MLFF Mode SELECT & ALGO = All

Last post by rwindiks « Tue Oct 17, 2023 3:58 pm
Replies: 1
by rwindiks » Mon Oct 16, 2023 5:09 pm

1 Replies

2275 Views

Last post by rwindiks
Tue Oct 17, 2023 3:58 pm
OUTCAR verbosity tags for long relaxations: Suppress bandstructure info for each ionic step while keeping the forces and

Last post by martin.schlipf « Tue Oct 17, 2023 9:30 am
Replies: 3
by LassiL » Fri Oct 13, 2023 12:07 pm

3 Replies

5780 Views

Last post by martin.schlipf
Tue Oct 17, 2023 9:30 am
Constrained magnetic calculations strategy

Last post by sophie_weber « Thu Oct 12, 2023 10:04 am
Replies: 2
by sophie_weber » Thu Sep 28, 2023 10:00 am

2 Replies

10707 Views

Last post by sophie_weber
Thu Oct 12, 2023 10:04 am
Magnetic moments are zero in OSZICAR

Last post by vahid_askarpour « Fri Oct 06, 2023 6:54 pm
Replies: 1
by vahid_askarpour » Fri Oct 06, 2023 5:26 pm

1 Replies

5823 Views

Last post by vahid_askarpour
Fri Oct 06, 2023 6:54 pm
Band.gap file for hetero structure is not generated after post-processing.

Last post by andreas.singraber « Fri Oct 06, 2023 10:03 am
Replies: 3
by RAMANDEEP SINGH » Thu Sep 28, 2023 10:15 am

3 Replies

11135 Views

Last post by andreas.singraber
Fri Oct 06, 2023 10:03 am

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