Using VASP

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ISYM=-1 and using IBZKPT and WAVECAR in spin-orbit coupling calculations to save costs.

Last post by fabien_tran1 « Tue Oct 25, 2022 12:16 pm
Replies: 5
by alpinnovianus » Sun Oct 23, 2022 12:19 am

5 Replies

5858 Views

Last post by fabien_tran1
Tue Oct 25, 2022 12:16 pm
VASP6.3 fails for ncl executable (segmentation fault/error from radial.f90)

Last post by fabien_tran1 « Mon Oct 24, 2022 1:02 pm
Replies: 4
by sophie_weber » Mon Oct 17, 2022 12:17 pm

4 Replies

4587 Views

Last post by fabien_tran1
Mon Oct 24, 2022 1:02 pm
Phonon band structure

Last post by karthik_hj « Sat Oct 22, 2022 9:34 am
Replies: 4
by karthik_hj » Fri Oct 14, 2022 9:37 am

4 Replies

4660 Views

Last post by karthik_hj
Sat Oct 22, 2022 9:34 am
Problem using the newly introduced KPOINTS_ OPT file.

Last post by bikash.patra « Wed Oct 19, 2022 3:37 pm
Replies: 10
by bikash.patra » Tue Oct 11, 2022 6:43 pm

10 Replies

10783 Views

Last post by bikash.patra
Wed Oct 19, 2022 3:37 pm
LDOS

Last post by fabien_tran1 « Wed Oct 19, 2022 2:59 pm
Replies: 1
by sarga_pk » Wed Oct 19, 2022 2:33 pm

1 Replies

2440 Views

Last post by fabien_tran1
Wed Oct 19, 2022 2:59 pm
Should we choose: Free energy TOTEN, energy without entropy or energy(sigma->0)?

Last post by fabien_tran1 « Wed Oct 19, 2022 1:01 pm
Replies: 5
by dyc_2008 » Mon May 14, 2012 10:34 am

5 Replies

10098 Views

Last post by fabien_tran1
Wed Oct 19, 2022 1:01 pm
Electric field calculations VASP

Last post by karthik_hj « Wed Oct 19, 2022 11:18 am
Replies: 2
by karthik_hj » Wed Oct 19, 2022 7:12 am

2 Replies

3297 Views

Last post by karthik_hj
Wed Oct 19, 2022 11:18 am
How to define S in ICONST

Last post by kai_oshiro « Wed Oct 19, 2022 7:34 am
Replies: 2
by kai_oshiro » Tue Oct 18, 2022 5:59 am

2 Replies

3430 Views

Last post by kai_oshiro
Wed Oct 19, 2022 7:34 am
KPOINTS inconsistency in tetragonal body-centered lattice

Last post by gus.hart « Tue Oct 18, 2022 7:04 pm
Replies: 1
by ralf_tonner1 » Tue Oct 12, 2021 6:11 pm

1 Replies

5648 Views

Last post by gus.hart
Tue Oct 18, 2022 7:04 pm
How to set MAXMEM for GW calculations?

Last post by merzuk.kaltak « Mon Oct 17, 2022 12:46 pm
Replies: 2
by pnikacevic » Tue Oct 11, 2022 10:28 am

2 Replies

3684 Views

Last post by merzuk.kaltak
Mon Oct 17, 2022 12:46 pm
Electric field calculation

Last post by fabien_tran1 « Mon Oct 17, 2022 12:34 pm
Replies: 9
by ornis » Mon Mar 13, 2017 11:21 am

9 Replies

10157 Views

Last post by fabien_tran1
Mon Oct 17, 2022 12:34 pm
Inconsistent Bravais lattice types found for crystalline and reciprocal lattice

Last post by aniket_singha « Mon Oct 17, 2022 9:54 am
Replies: 8
by aniket_singha » Sun Oct 16, 2022 10:12 am

8 Replies

12136 Views

Last post by aniket_singha
Mon Oct 17, 2022 9:54 am
External Pressure

Last post by karthik_hj « Mon Oct 17, 2022 5:13 am
Replies: 2
by karthik_hj » Tue Oct 11, 2022 5:02 am

2 Replies

3131 Views

Last post by karthik_hj
Mon Oct 17, 2022 5:13 am
Merging ML_AB (ML_ABN) files

Last post by Dankomaister « Sun Oct 16, 2022 3:50 am
Replies: 5
by Dankomaister » Tue Oct 04, 2022 6:46 am

5 Replies

5926 Views

Last post by Dankomaister
Sun Oct 16, 2022 3:50 am
ML_FF for a liquid-solid interface

Last post by ferenc_karsai « Thu Oct 13, 2022 1:22 pm
Replies: 8
by suojiang_zhang1 » Thu Sep 22, 2022 6:06 am

8 Replies

6291 Views

Last post by ferenc_karsai
Thu Oct 13, 2022 1:22 pm
py4lab and jupyter lab

Last post by martin.schlipf « Wed Oct 12, 2022 9:48 am
Replies: 4
by bratinag » Tue Oct 11, 2022 7:36 am

4 Replies

4589 Views

Last post by martin.schlipf
Wed Oct 12, 2022 9:48 am
Resuming IBRION=6

Last post by fabien_tran1 « Wed Oct 12, 2022 8:13 am
Replies: 1
by mario_Japan » Wed Oct 12, 2022 7:49 am

1 Replies

2467 Views

Last post by fabien_tran1
Wed Oct 12, 2022 8:13 am
How to restart DOS calculations with MBJ+SOC

Last post by rishikanta_m « Tue Oct 11, 2022 4:22 am
Replies: 15
by rishikanta_m » Tue Sep 20, 2022 10:27 am
1

2
15 Replies

13644 Views

Last post by rishikanta_m
Tue Oct 11, 2022 4:22 am
huge dE value in ionic steep

Last post by scpeter@jncasr « Mon Oct 10, 2022 3:05 pm
Replies: 10
by scpeter@jncasr » Wed Oct 05, 2022 4:02 am

10 Replies

7449 Views

Last post by scpeter@jncasr
Mon Oct 10, 2022 3:05 pm
cRPA calculations with q=0 k-p theory corrections (WAVEDER yes / no)

Last post by the-hampel « Fri Oct 07, 2022 9:09 pm
Replies: 2
by the-hampel » Thu Sep 22, 2022 2:12 pm

2 Replies

3670 Views

Last post by the-hampel
Fri Oct 07, 2022 9:09 pm

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