Using VASP

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QPGWR Routine in VASP6

Last post by sean_kavanagh « Mon Nov 16, 2020 4:42 pm
Replies: 3
by sean_kavanagh » Wed Nov 11, 2020 2:45 pm

3 Replies

4676 Views

Last post by sean_kavanagh
Mon Nov 16, 2020 4:42 pm
Question about temperature in "Gibbs Free energy" calculation

Last post by alex « Mon Nov 16, 2020 8:04 am
Replies: 1
by jun_liu » Sat Nov 14, 2020 2:43 pm

1 Replies

4271 Views

Last post by alex
Mon Nov 16, 2020 8:04 am
spin-orbit matrix

Last post by mmarsman « Thu Nov 12, 2020 6:56 pm
Replies: 3
by xiaoming_wang » Sat Apr 04, 2020 5:43 pm

3 Replies

6214 Views

Last post by mmarsman
Thu Nov 12, 2020 6:56 pm
Gamma point only versus other KPOINT grid calculations

Last post by ferenc_karsai « Thu Nov 12, 2020 5:05 pm
Replies: 3
by SKM » Sun Oct 18, 2020 5:54 am

3 Replies

6501 Views

Last post by ferenc_karsai
Thu Nov 12, 2020 5:05 pm
Structure optimization under an electric field

Last post by wuzhang « Sat Nov 07, 2020 7:57 pm
Replies: 3
by wuzhang » Tue Nov 03, 2020 5:28 pm

3 Replies

5017 Views

Last post by wuzhang
Sat Nov 07, 2020 7:57 pm
Error during AIMD step (memory issue)

Last post by ferenc_karsai « Fri Nov 06, 2020 1:00 pm
Replies: 1
by corning_ctck » Fri Nov 06, 2020 8:05 am

1 Replies

3412 Views

Last post by ferenc_karsai
Fri Nov 06, 2020 1:00 pm
Well-Tempered Metadynamics

Last post by alex « Fri Nov 06, 2020 7:53 am
Replies: 2
by florianj » Tue Nov 03, 2020 3:17 am

2 Replies

4619 Views

Last post by alex
Fri Nov 06, 2020 7:53 am
piezoelectric constant (using IBRION = 8) differs from reference data in PbTiO3

Last post by renmiaojuan « Wed Nov 04, 2020 12:48 am
Replies: 10
by duchaolv » Wed Jun 30, 2010 2:43 am

10 Replies

15030 Views

Last post by renmiaojuan
Wed Nov 04, 2020 12:48 am
How to get the required memory before calculation?

Last post by ferenc_karsai « Mon Nov 02, 2020 4:14 pm
Replies: 1
by eunji_sim1 » Mon Oct 26, 2020 12:26 pm

1 Replies

3652 Views

Last post by ferenc_karsai
Mon Nov 02, 2020 4:14 pm
How to calculate oscillator strength within DFT?

Last post by ferenc_karsai « Mon Nov 02, 2020 11:05 am
Replies: 3
by sdeepmanav » Wed Oct 28, 2020 7:56 pm

3 Replies

6099 Views

Last post by ferenc_karsai
Mon Nov 02, 2020 11:05 am
ALGO on magnetic moment?

Last post by ferenc_karsai « Mon Nov 02, 2020 9:19 am
Replies: 1
by kai_huang1 » Fri Oct 23, 2020 3:41 pm

1 Replies

4163 Views

Last post by ferenc_karsai
Mon Nov 02, 2020 9:19 am
Where is the DYNMATFULL file? (vasp6.1.1)

Last post by ferenc_karsai « Thu Oct 29, 2020 7:13 am
Replies: 1
by wangknju » Wed Oct 28, 2020 3:11 pm

1 Replies

3453 Views

Last post by ferenc_karsai
Thu Oct 29, 2020 7:13 am
How to use the virtual crystal approximation (VCA)

Last post by sdeepmanav « Wed Oct 28, 2020 6:52 pm
Replies: 2
by sdeepmanav » Fri Aug 28, 2020 10:03 am

2 Replies

5557 Views

Last post by sdeepmanav
Wed Oct 28, 2020 6:52 pm
Limitations of RPA and strongly correlated systems

Last post by john_low1 « Sun Oct 25, 2020 1:03 pm
Replies: 2
by john_low1 » Mon Oct 19, 2020 7:28 pm

2 Replies

4405 Views

Last post by john_low1
Sun Oct 25, 2020 1:03 pm
ZBRENT: accuracy reached

Last post by ferenc_karsai « Fri Oct 23, 2020 10:28 am
Replies: 1
by xiaohan_bie1 » Thu Oct 22, 2020 7:48 pm

1 Replies

4812 Views

Last post by ferenc_karsai
Fri Oct 23, 2020 10:28 am
How to resume an interrupted calculation of vibration IBRION= 5

Last post by henrique_miranda « Mon Oct 12, 2020 9:11 am
Replies: 1
by yukio_watanabe1 » Sun Oct 11, 2020 12:05 am

1 Replies

4212 Views

Last post by henrique_miranda
Mon Oct 12, 2020 9:11 am
What is the 2. order in OUTCAR

Last post by tomoyuki_miyata « Wed Oct 07, 2020 3:58 am
Replies: 5
by tomoyuki_miyata » Thu Aug 27, 2020 7:26 am

5 Replies

6788 Views

Last post by tomoyuki_miyata
Wed Oct 07, 2020 3:58 am
orthogonality of eigenstates evaluated with IALGO=38 and IALGO=48

Last post by henrique_miranda « Tue Oct 06, 2020 8:05 am
Replies: 9
by John_L » Fri Aug 21, 2020 7:03 am

9 Replies

13689 Views

Last post by henrique_miranda
Tue Oct 06, 2020 8:05 am
Restart HSE-hybrid calculation

Last post by henrique_miranda « Mon Oct 05, 2020 10:22 am
Replies: 3
by SKM » Thu Sep 03, 2020 4:20 am

3 Replies

5598 Views

Last post by henrique_miranda
Mon Oct 05, 2020 10:22 am
Nd-Co-B compound only 'converging' to paramagnetic ground state!

Last post by henrique_miranda « Fri Oct 02, 2020 10:15 am
Replies: 3
by hillarymitchellwarden » Mon Aug 24, 2020 5:53 pm

3 Replies

5329 Views

Last post by henrique_miranda
Fri Oct 02, 2020 10:15 am

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