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Energy increasing during geometry relaxation

Last post by jcconesa « Thu Jun 14, 2012 11:39 pm
Replies: 2
by jcconesa » Wed Jun 13, 2012 7:21 pm

2 Replies

2831 Views

Last post by jcconesa
Thu Jun 14, 2012 11:39 pm
'Selective dynamics' problem

Last post by b-jour « Mon Jun 11, 2012 10:41 pm
Replies: 10
by b-jour » Mon Jun 04, 2012 1:33 pm

10 Replies

5768 Views

Last post by b-jour
Mon Jun 11, 2012 10:41 pm
Different NBANDS value from two computer resources

Last post by gevolo « Sun Jun 10, 2012 4:33 pm
Replies: 5
by pnita » Wed Apr 25, 2012 9:09 pm

5 Replies

3759 Views

Last post by gevolo
Sun Jun 10, 2012 4:33 pm
Hybrid functionals and OPTIC file in VASP5

Last post by jjhskang « Fri May 25, 2012 1:08 am
Replies: 2
by mf081 » Wed Aug 05, 2009 11:43 am

2 Replies

3170 Views

Last post by jjhskang
Fri May 25, 2012 1:08 am
Periodic replication of orbitals from CHGCAR - Is it possible?

Last post by olson139 « Wed May 09, 2012 12:52 am
Replies: 2
by olson139 » Thu Mar 22, 2012 9:35 pm

2 Replies

2483 Views

Last post by olson139
Wed May 09, 2012 12:52 am
the different free energy TOTEN in different version

Last post by guo,huaihong « Fri May 04, 2012 12:44 pm
Replies: 1
by guo,huaihong » Fri May 04, 2012 12:38 pm

1 Replies

2872 Views

Last post by guo,huaihong
Fri May 04, 2012 12:44 pm
Different convergence between serial and parallel versions

Last post by alex « Wed May 02, 2012 9:47 am
Replies: 1
by quan.phung » Tue May 01, 2012 6:47 pm

1 Replies

1941 Views

Last post by alex
Wed May 02, 2012 9:47 am
VASP gives an "FFTMPI: Increase NMAXM to 4608" message and exits

Last post by admin « Thu Apr 26, 2012 3:54 pm
Replies: 1
by lowsfer » Thu Apr 26, 2012 7:43 am

1 Replies

2136 Views

Last post by admin
Thu Apr 26, 2012 3:54 pm
B3LYP calculation of single O atom does not converge.

Last post by alex « Thu Apr 26, 2012 9:21 am
Replies: 3
by ynwu » Thu Apr 19, 2012 12:42 am

3 Replies

3947 Views

Last post by alex
Thu Apr 26, 2012 9:21 am
problem with energy convergence

Last post by admin « Tue Apr 24, 2012 1:52 pm
Replies: 1
by Leny » Fri Apr 20, 2012 3:30 am

1 Replies

1916 Views

Last post by admin
Tue Apr 24, 2012 1:52 pm
DFT-D2 on VASP 5.2.11

Last post by santana « Wed Apr 18, 2012 6:02 pm
Replies: 3
by abruix » Wed Mar 09, 2011 9:45 pm

3 Replies

4904 Views

Last post by santana
Wed Apr 18, 2012 6:02 pm
Errors in the GW calculations of Silicon

Last post by ApolloYang « Fri Apr 13, 2012 9:26 am
Replies: 2
by ApolloYang » Fri Mar 23, 2012 4:18 am

2 Replies

3587 Views

Last post by ApolloYang
Fri Apr 13, 2012 9:26 am
Error during band structure calculation

Last post by ApolloYang « Fri Apr 13, 2012 9:22 am
Replies: 3
by magal » Wed Apr 11, 2012 1:23 pm

3 Replies

3103 Views

Last post by ApolloYang
Fri Apr 13, 2012 9:22 am
"ZPOTRF failed!" occurs before first step in PBE+U calc when ISIF=2, but is ok when ISIF=1

Last post by dhfphysics « Thu Apr 12, 2012 6:01 pm
Replies: 2
by dhfphysics » Wed Dec 21, 2011 11:33 pm

2 Replies

3681 Views

Last post by dhfphysics
Thu Apr 12, 2012 6:01 pm
MPI_Cart_create(

Last post by admin « Thu Mar 29, 2012 2:01 pm
Replies: 1
by qpbh08137 » Tue Mar 27, 2012 8:38 am

1 Replies

2477 Views

Last post by admin
Thu Mar 29, 2012 2:01 pm
changing OUTCAR to CONTCAR??

Last post by Leny « Wed Mar 28, 2012 2:05 am
Replies: 2
by Leny » Tue Mar 27, 2012 4:05 pm

2 Replies

2406 Views

Last post by Leny
Wed Mar 28, 2012 2:05 am
Scalability and parallel performance with hybrid functionals

Last post by hipertrofia « Mon Mar 26, 2012 9:19 pm
Replies: 2
by hipertrofia » Mon Mar 26, 2012 3:51 am

2 Replies

2757 Views

Last post by hipertrofia
Mon Mar 26, 2012 9:19 pm
[VASP 5.2.11] bug or feature? PDOS for WC

Last post by maksim « Thu Mar 22, 2012 3:33 pm
Replies: 1
by maksim » Mon Feb 27, 2012 9:29 am

1 Replies

2144 Views

Last post by maksim
Thu Mar 22, 2012 3:33 pm
Problem with using EFIELD_PEAD for MD and relaxation

Last post by Li Huang « Sat Mar 17, 2012 2:58 am
Replies: 1
by huangj3 » Wed Oct 26, 2011 7:40 pm

1 Replies

2328 Views

Last post by Li Huang
Sat Mar 17, 2012 2:58 am
IERR=0 Error reading item 'MAGMOM'

Last post by leonabdalla « Wed Mar 14, 2012 11:28 pm
Replies: 3
by bth20 » Tue Sep 13, 2005 12:11 pm

3 Replies

12727 Views

Last post by leonabdalla
Wed Mar 14, 2012 11:28 pm

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