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Large atomic forces when LSORBIT = .True. with vasp6.1.0

Last post by ttadano « Sat Jun 20, 2020 5:32 am
Replies: 2
by ttadano » Thu Jun 04, 2020 8:06 am

2 Replies

5662 Views

Last post by ttadano
Sat Jun 20, 2020 5:32 am
PARCHG with LSORBIT=.TRUE. returns negative values

Last post by ferenc_karsai « Mon Jun 15, 2020 6:56 am
Replies: 2
by christopher_lane19 » Fri Jun 12, 2020 5:04 pm

2 Replies

5874 Views

Last post by ferenc_karsai
Mon Jun 15, 2020 6:56 am
XI_COULOMB error in a G0W0+SOC calculation

Last post by ferenc_karsai « Tue Jun 09, 2020 6:41 am
Replies: 5
by zcqsg27 » Mon May 09, 2016 12:57 pm

5 Replies

8233 Views

Last post by ferenc_karsai
Tue Jun 09, 2020 6:41 am
"double free or corruption" error

Last post by jethro_pryke « Fri Jun 05, 2020 8:52 am
Replies: 2
by jethro_pryke » Wed May 27, 2020 10:30 am

2 Replies

8547 Views

Last post by jethro_pryke
Fri Jun 05, 2020 8:52 am
Do Fermi energy depend on NBANDS？

Last post by ferenc_karsai « Tue Jun 02, 2020 5:17 am
Replies: 1
by wenkai_zhao » Thu May 21, 2020 11:45 am

1 Replies

4584 Views

Last post by ferenc_karsai
Tue Jun 02, 2020 5:17 am
Molecular Dynamics - Bug Report

Last post by ferenc_karsai « Tue May 26, 2020 6:19 am
Replies: 1
by marekmihalkovic » Wed May 20, 2020 11:37 am

1 Replies

5227 Views

Last post by ferenc_karsai
Tue May 26, 2020 6:19 am
low-scaling GW calculations for vasp6

Last post by merzuk.kaltak « Tue Apr 28, 2020 1:54 pm
Replies: 3
by xiaoming_wang » Wed Apr 08, 2020 4:08 am

3 Replies

9420 Views

Last post by merzuk.kaltak
Tue Apr 28, 2020 1:54 pm
wrong band orders (eigenvalue or orbital) of GW calculations

Last post by merzuk.kaltak « Mon Apr 27, 2020 7:55 am
Replies: 1
by xiaoming_wang » Sat Apr 11, 2020 4:41 am

1 Replies

4800 Views

Last post by merzuk.kaltak
Mon Apr 27, 2020 7:55 am
MPI error at large NBANDS

Last post by yueguang_shi « Tue Apr 07, 2020 2:12 am
Replies: 6
by yueguang_shi » Sun Mar 29, 2020 11:00 pm

6 Replies

9220 Views

Last post by yueguang_shi
Tue Apr 07, 2020 2:12 am
Adding LSORBIT Causes Errors in WAVECAR

Last post by merzuk.kaltak « Mon Mar 30, 2020 1:02 pm
Replies: 1
by josh_reding » Mon Mar 30, 2020 10:08 am

1 Replies

5330 Views

Last post by merzuk.kaltak
Mon Mar 30, 2020 1:02 pm
XML Root tag closing in BSE and TDDFT

Last post by merzuk.kaltak « Mon Mar 23, 2020 3:42 pm
Replies: 1
by Malediction » Fri Jul 12, 2019 8:54 am

1 Replies

9039 Views

Last post by merzuk.kaltak
Mon Mar 23, 2020 3:42 pm
MLFF_Liquid_Si example - No ML Ouput Files

Last post by henrique_miranda « Mon Mar 23, 2020 11:16 am
Replies: 1
by christianreece » Thu Mar 19, 2020 8:07 pm

1 Replies

4326 Views

Last post by henrique_miranda
Mon Mar 23, 2020 11:16 am
VASP Segmentation Fault Seemingly due to Vacuum Width?

Last post by jianan_zhang « Thu Mar 19, 2020 11:39 pm
Replies: 4
by meb7pz » Tue Mar 03, 2020 12:29 am

4 Replies

8900 Views

Last post by jianan_zhang
Thu Mar 19, 2020 11:39 pm
Can you help with vasp/5.5.4-omc submission script?

Last post by henrique_miranda « Thu Mar 19, 2020 10:53 am
Replies: 1
by nicola_zagni » Wed Mar 11, 2020 1:45 pm

1 Replies

4442 Views

Last post by henrique_miranda
Thu Mar 19, 2020 10:53 am
Maximum number of atoms and other limits.

Last post by martin.schlipf « Thu Feb 06, 2020 3:12 pm
Replies: 5
by Danny » Fri Dec 01, 2006 11:06 pm

5 Replies

11796 Views

Last post by martin.schlipf
Thu Feb 06, 2020 3:12 pm
WARNING: DENTET: can't reach specified precision

Last post by martin.schlipf « Fri Jan 31, 2020 9:22 am
Replies: 7
by avan » Fri Sep 16, 2005 7:17 am

7 Replies

26888 Views

Last post by martin.schlipf
Fri Jan 31, 2020 9:22 am
Incorrect energy value in vasprun.xml

Last post by martin.schlipf « Mon Jan 27, 2020 11:12 am
Replies: 2
by ehermes » Thu Jul 02, 2015 9:27 pm

2 Replies

6941 Views

Last post by martin.schlipf
Mon Jan 27, 2020 11:12 am
Uncertain free energy in noncollinear calculation

Last post by martin.schlipf « Thu Jan 23, 2020 9:15 am
Replies: 1
by rolando_saniz1 » Wed Jan 22, 2020 2:40 pm

1 Replies

4686 Views

Last post by martin.schlipf
Thu Jan 23, 2020 9:15 am
Output bug in vasprun.xml with Xe

Last post by martin.schlipf « Thu Jan 23, 2020 8:42 am
Replies: 1
by melissa_hines » Mon Jan 13, 2020 6:15 pm

1 Replies

4391 Views

Last post by martin.schlipf
Thu Jan 23, 2020 8:42 am
error with continuum solvent model

Last post by martin.schlipf « Fri Nov 15, 2019 9:10 am
Replies: 1
by morteza » Thu Nov 14, 2019 5:03 am

1 Replies

5204 Views

Last post by martin.schlipf
Fri Nov 15, 2019 9:10 am

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