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total energy increases during geometry optimization

Last post by mindflying « Thu May 16, 2013 5:44 am
Replies: 6
by mindflying » Thu May 02, 2013 2:42 am

6 Replies

7484 Views

Last post by mindflying
Thu May 16, 2013 5:44 am
LORBIT=11 DOSCAR from GGA+U

Last post by tilak « Tue May 14, 2013 10:21 pm
Replies: 2
by tilak » Tue May 14, 2013 9:50 am

2 Replies

3991 Views

Last post by tilak
Tue May 14, 2013 10:21 pm
Large Number of Atoms and Magmom

Last post by yangxunscience « Sun May 12, 2013 10:37 am
Replies: 12
by aarondesk » Sun Feb 19, 2006 1:27 am

12 Replies

22408 Views

Last post by yangxunscience
Sun May 12, 2013 10:37 am
DOSCAR issue

Last post by tilak « Fri May 10, 2013 8:27 am
Replies: 1
by dmazumdar » Thu May 09, 2013 5:57 pm

1 Replies

3247 Views

Last post by tilak
Fri May 10, 2013 8:27 am
different nn distances !

Last post by tilak « Wed May 08, 2013 12:43 pm
Replies: 1
by tilak » Wed May 08, 2013 11:25 am

1 Replies

3045 Views

Last post by tilak
Wed May 08, 2013 12:43 pm
VASP 5.3: INITWF: ERROR, W inconsistently dimensioned: 1

Last post by VB « Tue May 07, 2013 2:46 pm
Replies: 3
by -bash: » Wed Dec 19, 2012 1:24 pm

3 Replies

7410 Views

Last post by VB
Tue May 07, 2013 2:46 pm
Error IERR=5 in band structures calculation spin polarized

Last post by ccccc « Fri May 03, 2013 11:51 am
Replies: 2
by jfjobidon » Tue Apr 16, 2013 10:51 am

2 Replies

11081 Views

Last post by ccccc
Fri May 03, 2013 11:51 am
Convergence problems on HCP and BCC primitive unit cells when number of cores > 1

Last post by juhL « Thu May 02, 2013 4:07 pm
Replies: 2
by rbgetman » Tue Dec 20, 2011 9:31 pm

2 Replies

4314 Views

Last post by juhL
Thu May 02, 2013 4:07 pm
Limit in ENMAX for parallel simulations

Last post by peter9091 « Thu May 02, 2013 6:59 am
Replies: 4
by ivasan » Wed Jan 30, 2013 8:47 pm

4 Replies

5801 Views

Last post by peter9091
Thu May 02, 2013 6:59 am
centralize cluster in poscar file

Last post by shyam « Mon Apr 29, 2013 11:16 am
Replies: 4
by shyam » Thu Apr 18, 2013 8:50 am

4 Replies

4673 Views

Last post by shyam
Mon Apr 29, 2013 11:16 am
Problem with I_CONSTR flag (VASP 5.2.11)

Last post by nulakani « Wed Apr 17, 2013 11:22 am
Replies: 1
by olson139 » Fri Dec 07, 2012 10:13 pm

1 Replies

3108 Views

Last post by nulakani
Wed Apr 17, 2013 11:22 am
2 errors when doing HSE calculation

Last post by alirezaa66 « Tue Apr 16, 2013 8:22 pm
Replies: 2
by alirezaa66 » Tue Apr 02, 2013 2:30 am

2 Replies

5022 Views

Last post by alirezaa66
Tue Apr 16, 2013 8:22 pm
PEAD routines and k-mesh symmetry

Last post by hipertrofia « Tue Apr 09, 2013 1:23 am
Replies: 1
by hipertrofia » Mon Apr 08, 2013 5:18 pm

1 Replies

3402 Views

Last post by hipertrofia
Tue Apr 09, 2013 1:23 am
fermi energy level below highest-occupied band !!!

Last post by admin « Mon Apr 08, 2013 6:20 pm
Replies: 3
by vaspGG » Fri Mar 29, 2013 10:18 am

3 Replies

6020 Views

Last post by admin
Mon Apr 08, 2013 6:20 pm
DOS in noncollinear calculation?

Last post by yywang « Mon Apr 01, 2013 6:40 am
Replies: 10
by Veronika » Mon Oct 24, 2005 7:52 am

10 Replies

18709 Views

Last post by yywang
Mon Apr 01, 2013 6:40 am
Errors with access to INCAR, CHGCAR and WAVECAR files for continuing jobs

Last post by admin « Fri Mar 22, 2013 6:30 pm
Replies: 1
by dvinichenko » Mon Mar 18, 2013 11:04 pm

1 Replies

3016 Views

Last post by admin
Fri Mar 22, 2013 6:30 pm
Collective abort of all ranks

Last post by gVallverdu « Thu Mar 21, 2013 4:33 pm
Replies: 5
by gVallverdu » Fri Mar 15, 2013 11:56 am

5 Replies

7100 Views

Last post by gVallverdu
Thu Mar 21, 2013 4:33 pm
internal ERROR: DEPLE: IRDMAX must be increased to 0

Last post by Danny « Fri Mar 15, 2013 3:35 pm
Replies: 1
by Danny » Wed Mar 13, 2013 11:57 pm

1 Replies

4515 Views

Last post by Danny
Fri Mar 15, 2013 3:35 pm
Why do CHGCAR have negative charge?

Last post by Danny « Fri Mar 15, 2013 3:30 pm
Replies: 4
by Benton » Thu Apr 24, 2008 12:05 pm

4 Replies

7201 Views

Last post by Danny
Fri Mar 15, 2013 3:30 pm
vasp 5.3.3 bug in call to routine DENSTA in main.F - missing argument

Last post by admin « Fri Mar 15, 2013 2:34 pm
Replies: 1
by pblanko » Thu Feb 28, 2013 4:10 am

1 Replies

3154 Views

Last post by admin
Fri Mar 15, 2013 2:34 pm

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