Using VASP

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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

16232 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

3968 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

6865 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

4684 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

3761 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

6178 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

4881 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

5295 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

4791 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

7451 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

14657 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

6181 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

5904 Views

Last post by henrique_miranda
Fri Oct 02, 2020 10:15 am
Why more K Points give a different magnetic State?

Last post by henrique_miranda « Fri Oct 02, 2020 5:55 am
Replies: 3
by zongtan_fang1 » Sat Aug 15, 2020 7:22 am

3 Replies

6730 Views

Last post by henrique_miranda
Fri Oct 02, 2020 5:55 am
Partial charge densities in VASP

Last post by madhu_menon2 « Thu Oct 01, 2020 9:37 pm
Replies: 4
by madhu_menon2 » Fri Sep 25, 2020 2:56 pm

4 Replies

6405 Views

Last post by madhu_menon2
Thu Oct 01, 2020 9:37 pm
plotting p-DOS around a specific k-points

Last post by henrique_miranda « Thu Oct 01, 2020 5:54 pm
Replies: 3
by golam_morshed » Mon Sep 21, 2020 4:05 pm

3 Replies

5865 Views

Last post by henrique_miranda
Thu Oct 01, 2020 5:54 pm
Difference in magnetic moment between structure optimization and one-point calculation

Last post by henrique_miranda « Thu Oct 01, 2020 5:46 pm
Replies: 1
by tomoyuki_miyata » Fri Sep 18, 2020 1:31 pm

1 Replies

4318 Views

Last post by henrique_miranda
Thu Oct 01, 2020 5:46 pm
Linear response U calculation on f electron

Last post by henrique_miranda « Thu Oct 01, 2020 9:18 am
Replies: 1
by xiaoyu_han1 » Wed Sep 30, 2020 9:45 pm

1 Replies

4234 Views

Last post by henrique_miranda
Thu Oct 01, 2020 9:18 am
What's the difference between vasp5.3.3 and vasp5.4.4 when doing the BSE calculation?

Last post by henrique_miranda « Thu Oct 01, 2020 7:43 am
Replies: 1
by yuanchang_li » Wed Sep 16, 2020 8:06 am

1 Replies

4063 Views

Last post by henrique_miranda
Thu Oct 01, 2020 7:43 am
velocity operator

Last post by henrique_miranda « Thu Oct 01, 2020 7:39 am
Replies: 1
by xiaoming_wang » Wed Sep 09, 2020 9:21 am

1 Replies

3926 Views

Last post by henrique_miranda
Thu Oct 01, 2020 7:39 am

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