Using VASP

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Weird energy jump in relaxation

Last post by MBaeker « Wed Jul 07, 2021 1:10 pm
Replies: 6
by MBaeker » Tue Jul 06, 2021 8:31 am

6 Replies

5868 Views

Last post by MBaeker
Wed Jul 07, 2021 1:10 pm
The symmetry of dielectric tensor in XAS computation using vasp.6.2.1

Last post by ferenc_karsai « Wed Jul 07, 2021 5:46 am
Replies: 5
by zhaoru_sun1 » Tue Jun 08, 2021 5:23 pm

5 Replies

5164 Views

Last post by ferenc_karsai
Wed Jul 07, 2021 5:46 am
Error EDDDAV: Call to ZHEGV failed. Returncode = 234 2 240

Last post by henrique_miranda « Tue Jul 06, 2021 4:33 pm
Replies: 1
by sohamr » Tue Jul 06, 2021 12:09 pm

1 Replies

3586 Views

Last post by henrique_miranda
Tue Jul 06, 2021 4:33 pm
LOPTICS with HSE job teminated

Last post by henrique_miranda « Mon Jul 05, 2021 6:58 am
Replies: 1
by neha_kapila » Mon Jun 28, 2021 7:56 am

1 Replies

3254 Views

Last post by henrique_miranda
Mon Jul 05, 2021 6:58 am
Segmentation Fault

Last post by henrique_miranda « Mon Jul 05, 2021 6:21 am
Replies: 1
by Fermi1976 » Sun Jul 04, 2021 9:07 am

1 Replies

4538 Views

Last post by henrique_miranda
Mon Jul 05, 2021 6:21 am
KGAMMA=.False. not working correctly?

Last post by martin.schlipf « Wed Jun 30, 2021 6:47 am
Replies: 5
by MBaeker » Fri Jun 25, 2021 10:58 am

5 Replies

5112 Views

Last post by martin.schlipf
Wed Jun 30, 2021 6:47 am
Noncollinear magnetism & RPA

Last post by rolando_saniz1 « Mon Jun 28, 2021 4:02 pm
Replies: 2
by rolando_saniz1 » Thu Jun 24, 2021 12:02 pm

2 Replies

3490 Views

Last post by rolando_saniz1
Mon Jun 28, 2021 4:02 pm
The question about the chose of POTCAR

Last post by martin.schlipf « Mon Jun 28, 2021 12:44 pm
Replies: 1
by jun_liu » Sun Jun 27, 2021 6:14 am

1 Replies

2967 Views

Last post by martin.schlipf
Mon Jun 28, 2021 12:44 pm
quantum dot

Last post by martin.schlipf « Thu Jun 24, 2021 1:32 pm
Replies: 6
by nikila » Wed Nov 09, 2011 2:05 pm

6 Replies

6355 Views

Last post by martin.schlipf
Thu Jun 24, 2021 1:32 pm
ALGO=scGW or ALGO=QPGW with VASP 6.x.x

Last post by martin.schlipf « Mon Jun 21, 2021 9:34 am
Replies: 1
by ivr900 » Thu Jun 17, 2021 6:26 am

1 Replies

2872 Views

Last post by martin.schlipf
Mon Jun 21, 2021 9:34 am
Coulomb Truncation for GW Calculations

Last post by martin.schlipf « Mon Jun 21, 2021 9:33 am
Replies: 2
by dscullion12 » Wed Apr 11, 2018 6:07 pm

2 Replies

4194 Views

Last post by martin.schlipf
Mon Jun 21, 2021 9:33 am
How to resume an interrupted AIMD

Last post by martin.schlipf « Mon Jun 21, 2021 7:39 am
Replies: 1
by jun_liu » Fri Jun 18, 2021 2:54 pm

1 Replies

3837 Views

Last post by martin.schlipf
Mon Jun 21, 2021 7:39 am
Optical properties using hybrid functional with SOC approach

Last post by martin.schlipf « Thu Jun 17, 2021 1:41 pm
Replies: 1
by sdeepmanav » Thu Jun 17, 2021 10:03 am

1 Replies

2894 Views

Last post by martin.schlipf
Thu Jun 17, 2021 1:41 pm
Adding charge to specific element

Last post by martin.schlipf « Thu Jun 17, 2021 8:13 am
Replies: 3
by nimali_rathnayake » Wed Jun 16, 2021 2:32 am

3 Replies

4480 Views

Last post by martin.schlipf
Thu Jun 17, 2021 8:13 am
Using VASP 6.2 OpenACC GPU port

Last post by mmarsman « Tue Jun 15, 2021 9:40 am
Replies: 10
by david_keller » Fri Jan 29, 2021 8:04 pm

10 Replies

12806 Views

Last post by mmarsman
Tue Jun 15, 2021 9:40 am
reciprocal lattice and k-lattice mismatch

Last post by martin.schlipf « Mon Jun 14, 2021 6:44 am
Replies: 4
by neha_kapila » Tue Apr 27, 2021 11:23 am

4 Replies

6414 Views

Last post by martin.schlipf
Mon Jun 14, 2021 6:44 am
occupation matrix rotation

Last post by andreas.singraber « Thu Jun 10, 2021 11:17 am
Replies: 1
by michaela._fechner » Tue May 25, 2021 12:53 pm

1 Replies

3143 Views

Last post by andreas.singraber
Thu Jun 10, 2021 11:17 am
Strange problem from running VASP

Last post by martin.schlipf « Thu Jun 10, 2021 6:49 am
Replies: 5
by yhan_vasp » Thu Jun 03, 2021 5:38 pm

5 Replies

4516 Views

Last post by martin.schlipf
Thu Jun 10, 2021 6:49 am
NSCF calculation

Last post by henrique_miranda « Wed Jun 09, 2021 11:15 am
Replies: 3
by hzakaryan » Tue May 18, 2021 10:05 am

3 Replies

5267 Views

Last post by henrique_miranda
Wed Jun 09, 2021 11:15 am
Question about the charge density

Last post by martin.schlipf « Tue Jun 08, 2021 7:17 am
Replies: 3
by Shenlan.Yang@monash.edu » Sun Dec 13, 2020 11:38 pm

3 Replies

3944 Views

Last post by martin.schlipf
Tue Jun 08, 2021 7:17 am

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