Using VASP

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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

7117 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

2006 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

1914 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

4205 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

2174 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

7238 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

7392 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

1749 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

3881 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

3561 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

2670 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 takaya_fujisaki » Wed Oct 12, 2022 7:49 am

1 Replies

1329 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

7551 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

4265 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

2240 Views

Last post by the-hampel
Fri Oct 07, 2022 9:09 pm
About optical absorbtion coefficient

Last post by alok_shukla1 « Fri Oct 07, 2022 1:01 pm
Replies: 2
by alok_shukla1 » Thu Oct 06, 2022 6:05 pm

2 Replies

1778 Views

Last post by alok_shukla1
Fri Oct 07, 2022 1:01 pm
Difference in Fermi level convention in scf calculations between VASP 6.x and 5.x?

Last post by sophie_weber « Fri Oct 07, 2022 12:50 pm
Replies: 2
by sophie_weber » Thu Oct 06, 2022 4:04 pm

2 Replies

2309 Views

Last post by sophie_weber
Fri Oct 07, 2022 12:50 pm
SCAN metaGGA functional implementation in VASP

Last post by martin.schlipf « Fri Oct 07, 2022 7:52 am
Replies: 1
by alpinnovianus » Fri Oct 07, 2022 5:20 am

1 Replies

1777 Views

Last post by martin.schlipf
Fri Oct 07, 2022 7:52 am
DOS using PBE0

Last post by martin.schlipf « Thu Oct 06, 2022 8:30 am
Replies: 1
by asiyeh_shokri2 » Thu Oct 06, 2022 7:40 am

1 Replies

1476 Views

Last post by martin.schlipf
Thu Oct 06, 2022 8:30 am
Differences between vasp5.4.4 and vasp6.2.1

Last post by martin.schlipf « Thu Oct 06, 2022 8:19 am
Replies: 3
by yuanchang_li » Tue Oct 04, 2022 6:10 am

3 Replies

2408 Views

Last post by martin.schlipf
Thu Oct 06, 2022 8:19 am

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