Using VASP

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parameters in VASP OUTCAR are different from INCAR

Last post by ferenc_karsai « Tue Aug 24, 2021 12:16 pm
Replies: 1
by jingyun_ye4 » Mon Aug 23, 2021 7:07 pm

1 Replies

4272 Views

Last post by ferenc_karsai
Tue Aug 24, 2021 12:16 pm
Is it possible to use SCAN+D3 in VASP?

Last post by ferenc_karsai « Tue Aug 24, 2021 12:14 pm
Replies: 1
by john_low1 » Mon Aug 23, 2021 5:52 pm

1 Replies

4692 Views

Last post by ferenc_karsai
Tue Aug 24, 2021 12:14 pm
Hamiltonian Solver in VASP

Last post by marie-therese.huebsch « Tue Aug 24, 2021 12:47 am
Replies: 3
by KieranSong » Mon Aug 23, 2021 3:55 am

3 Replies

6182 Views

Last post by marie-therese.huebsch
Tue Aug 24, 2021 12:47 am
memory for low scaling ACFDT

Last post by merzuk.kaltak « Mon Aug 23, 2021 9:18 am
Replies: 3
by kdoblhoff » Fri Aug 06, 2021 3:44 pm

3 Replies

5807 Views

Last post by merzuk.kaltak
Mon Aug 23, 2021 9:18 am
What does 'Absolute Chemical Shift tensors' mean in NMR calculation

Last post by marie-therese.huebsch « Mon Aug 23, 2021 6:04 am
Replies: 1
by xhbao502 » Tue Nov 24, 2020 1:01 pm

1 Replies

4893 Views

Last post by marie-therese.huebsch
Mon Aug 23, 2021 6:04 am
Clarification on Si_GW example

Last post by marie-therese.huebsch « Mon Aug 23, 2021 4:05 am
Replies: 1
by SKM » Sun Aug 15, 2021 4:25 am

1 Replies

4658 Views

Last post by marie-therese.huebsch
Mon Aug 23, 2021 4:05 am
Developer version of VASP

Last post by marie-therese.huebsch « Wed Aug 18, 2021 5:12 am
Replies: 1
by tpaudel01 » Fri Aug 13, 2021 9:24 pm

1 Replies

4131 Views

Last post by marie-therese.huebsch
Wed Aug 18, 2021 5:12 am
Use of LDIPOL

Last post by michelsassi « Wed Aug 18, 2021 5:01 am
Replies: 2
by michelsassi » Fri Aug 13, 2021 12:25 am

2 Replies

5538 Views

Last post by michelsassi
Wed Aug 18, 2021 5:01 am
spin-polarized calculation - PARCHR file

Last post by marie-therese.huebsch « Wed Aug 18, 2021 4:48 am
Replies: 1
by marta_gayska » Sat Aug 14, 2021 3:07 pm

1 Replies

4308 Views

Last post by marie-therese.huebsch
Wed Aug 18, 2021 4:48 am
Does "alpha+bet" come from this paper?

Last post by marie-therese.huebsch « Wed Aug 18, 2021 4:29 am
Replies: 1
by craig_plaisance1 » Thu Aug 12, 2021 10:24 pm

1 Replies

4598 Views

Last post by marie-therese.huebsch
Wed Aug 18, 2021 4:29 am
How to adjust the frequency range of dielectric function?

Last post by marie-therese.huebsch « Thu Aug 12, 2021 4:42 am
Replies: 1
by jun-jie_shi1 » Wed Aug 11, 2021 2:16 am

1 Replies

4436 Views

Last post by marie-therese.huebsch
Thu Aug 12, 2021 4:42 am
Phonon dispersion from Virtual Crystal Approximation (VCA) Density Functional Theory (DFPT) job

Last post by likith « Tue Aug 10, 2021 5:22 pm
Replies: 3
by likith » Fri Jul 30, 2021 1:45 pm

3 Replies

6367 Views

Last post by likith
Tue Aug 10, 2021 5:22 pm
Memory requirement for GW step2

Last post by marie-therese.huebsch « Mon Aug 09, 2021 11:47 pm
Replies: 2
by chandra_sarap1 » Mon Jul 26, 2021 4:41 pm

2 Replies

5185 Views

Last post by marie-therese.huebsch
Mon Aug 09, 2021 11:47 pm
Discrepancy between Minimum Energy and 0 Pressure of Amorphous Simulations

Last post by marie-therese.huebsch « Mon Aug 09, 2021 11:08 pm
Replies: 1
by ccrook » Mon Aug 09, 2021 10:28 pm

1 Replies

4251 Views

Last post by marie-therese.huebsch
Mon Aug 09, 2021 11:08 pm
How to know the valence electron configuration?

Last post by marie-therese.huebsch « Mon Aug 09, 2021 2:56 am
Replies: 6
by linglin » Wed Jul 16, 2008 8:05 am

6 Replies

17690 Views

Last post by marie-therese.huebsch
Mon Aug 09, 2021 2:56 am
Stress tensor units in VASP

Last post by marie-therese.huebsch « Sun Aug 08, 2021 11:14 pm
Replies: 1
by jmoon17 » Sat Jan 23, 2021 1:22 am

1 Replies

6489 Views

Last post by marie-therese.huebsch
Sun Aug 08, 2021 11:14 pm
Gamma point energy comparison

Last post by marie-therese.huebsch « Sun Aug 08, 2021 10:49 pm
Replies: 5
by SKM » Mon Aug 02, 2021 8:36 am

5 Replies

8880 Views

Last post by marie-therese.huebsch
Sun Aug 08, 2021 10:49 pm
LDAUPRINT Parameter in LDA + U Calculations

Last post by marie-therese.huebsch « Sat Aug 07, 2021 2:47 am
Replies: 1
by rmz4ed » Fri Aug 06, 2021 2:45 pm

1 Replies

4603 Views

Last post by marie-therese.huebsch
Sat Aug 07, 2021 2:47 am
Speed up DFPT calculations

Last post by marie-therese.huebsch « Fri Aug 06, 2021 12:33 am
Replies: 1
by janosh » Thu Aug 05, 2021 12:34 pm

1 Replies

4509 Views

Last post by marie-therese.huebsch
Fri Aug 06, 2021 12:33 am
strange behavior of PAW double counting energy

Last post by henrique_miranda « Thu Aug 05, 2021 8:57 am
Replies: 7
by yingma » Sat Jul 17, 2021 5:38 pm

7 Replies

9327 Views

Last post by henrique_miranda
Thu Aug 05, 2021 8:57 am

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