Using VASP

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optimization of the surface-dye complex

Last post by Danny « Tue May 12, 2009 1:23 am
Replies: 2
by imsam100 » Thu Apr 23, 2009 9:49 am

2 Replies

5002 Views

Last post by Danny
Tue May 12, 2009 1:23 am
convergence problem with single atoms in a cell

Last post by Danny « Tue May 12, 2009 12:56 am
Replies: 5
by Danny » Thu Apr 30, 2009 8:29 pm

5 Replies

6442 Views

Last post by Danny
Tue May 12, 2009 12:56 am
How to calculate the occupation number of the electrons?

Last post by jlrch « Sat May 09, 2009 1:44 am
Replies: 2
by joannase » Thu Apr 23, 2009 1:29 pm

2 Replies

6420 Views

Last post by jlrch
Sat May 09, 2009 1:44 am
SURFACE OXIDE CALCULATIONS - IDIPOL ?

Last post by panda « Sun May 03, 2009 12:14 am
Replies: 1
by jelenajelic » Fri Apr 17, 2009 7:58 am

1 Replies

4197 Views

Last post by panda
Sun May 03, 2009 12:14 am
How do I confirm that the Molecular dynamics run right or wrong?

Last post by panda « Fri May 01, 2009 7:13 pm
Replies: 2
by utpalsarkar » Tue Apr 28, 2009 7:50 am

2 Replies

4698 Views

Last post by panda
Fri May 01, 2009 7:13 pm
what is the appropriate convergence criterium for CI-NEB calculations?

Last post by tracy « Fri May 01, 2009 3:28 pm
Replies: 5
by tracy » Mon Apr 20, 2009 10:34 pm

5 Replies

12985 Views

Last post by tracy
Fri May 01, 2009 3:28 pm
how to calculate thermodynamics properties of mixture using vasp simulation results

Last post by lqzhang « Tue Apr 28, 2009 3:24 pm
Replies: 1
by lqzhang » Sat Apr 11, 2009 9:06 pm

1 Replies

4235 Views

Last post by lqzhang
Tue Apr 28, 2009 3:24 pm
Problem with the bands calculation

Last post by PSorokin « Mon Apr 27, 2009 9:55 am
Replies: 1
by PSorokin » Fri Apr 24, 2009 9:44 am

1 Replies

4674 Views

Last post by PSorokin
Mon Apr 27, 2009 9:55 am
Orbital symmetry in band structure

Last post by hra « Fri Apr 24, 2009 5:02 am
Replies: 2
by physicalattraction » Wed Apr 15, 2009 7:00 am

2 Replies

5015 Views

Last post by hra
Fri Apr 24, 2009 5:02 am
How can I get the Bloch wavefunction?

Last post by panda « Thu Apr 23, 2009 4:13 pm
Replies: 2
by hehui » Tue May 22, 2007 12:55 am

2 Replies

5098 Views

Last post by panda
Thu Apr 23, 2009 4:13 pm
LAECHG and CHGCAR

Last post by Franky « Thu Apr 23, 2009 10:25 am
Replies: 1
by Franky » Wed Apr 22, 2009 5:17 pm

1 Replies

5045 Views

Last post by Franky
Thu Apr 23, 2009 10:25 am
Constructing POSCAR and ideal INCAR for POLYMERS

Last post by ey « Fri Apr 17, 2009 8:39 am
Replies: 2
by ey » Thu Mar 26, 2009 3:06 pm

2 Replies

4843 Views

Last post by ey
Fri Apr 17, 2009 8:39 am
formation energy calculation in supercell Fe31CrC (or Fe31NiC)

Last post by tracy « Thu Apr 16, 2009 1:49 pm
Replies: 2
by tracy » Sun Apr 12, 2009 3:56 am

2 Replies

6000 Views

Last post by tracy
Thu Apr 16, 2009 1:49 pm
NEUTRAL & CHARGE DEFECTS

Last post by hra « Tue Apr 14, 2009 3:35 pm
Replies: 4
by giacomo giorgi » Fri Mar 13, 2009 10:04 am

4 Replies

16835 Views

Last post by hra
Tue Apr 14, 2009 3:35 pm
magnetic moment

Last post by Isha « Tue Apr 14, 2009 9:37 am
Replies: 2
by Isha » Mon Apr 06, 2009 12:28 pm

2 Replies

4662 Views

Last post by Isha
Tue Apr 14, 2009 9:37 am
internal error in subroutine LATTYP

Last post by admin « Mon Apr 13, 2009 4:50 pm
Replies: 1
by yunfan » Mon Apr 13, 2009 2:27 am

1 Replies

5316 Views

Last post by admin
Mon Apr 13, 2009 4:50 pm
how accurately can VASP calculate the cohesive energy of Diamond and graphite?

Last post by tracy « Sun Apr 12, 2009 2:56 am
Replies: 2
by tracy » Mon Apr 06, 2009 7:24 pm

2 Replies

7459 Views

Last post by tracy
Sun Apr 12, 2009 2:56 am
"LAPACK: Routine ZPOTRF failed" error occurred in VASP CI-NEB calculation.

Last post by tracy « Sun Apr 12, 2009 2:53 am
Replies: 4
by tracy » Mon Apr 06, 2009 9:15 pm

4 Replies

7503 Views

Last post by tracy
Sun Apr 12, 2009 2:53 am
integrating the partial DOS

Last post by hra « Fri Apr 10, 2009 5:16 am
Replies: 2
by rgc » Mon Feb 16, 2009 3:19 pm

2 Replies

6926 Views

Last post by hra
Fri Apr 10, 2009 5:16 am
RWIGS value for magnetic Fe

Last post by hra « Fri Apr 10, 2009 4:51 am
Replies: 1
by hcchoi » Tue Apr 07, 2009 4:47 am

1 Replies

4370 Views

Last post by hra
Fri Apr 10, 2009 4:51 am

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