Using VASP

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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

1913 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

2295 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

1962 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

1789 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

3037 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

10403 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

1588 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

2789 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

4057 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

3420 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

4028 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

1856 Views

Last post by hra
Fri Apr 10, 2009 4:51 am
Is there anybody who calculated graphite with VASP?

Last post by tracy « Mon Apr 06, 2009 3:43 pm
Replies: 2
by tracy » Wed Apr 01, 2009 9:17 pm

2 Replies

2228 Views

Last post by tracy
Mon Apr 06, 2009 3:43 pm
error: No initial positions read in

Last post by acao « Mon Apr 06, 2009 12:15 pm
Replies: 2
by acao » Mon Apr 06, 2009 4:46 am

2 Replies

4079 Views

Last post by acao
Mon Apr 06, 2009 12:15 pm
Weird occupation numbers

Last post by jlrch « Fri Apr 03, 2009 5:15 pm
Replies: 2
by jlrch » Fri Mar 27, 2009 3:52 pm

2 Replies

1827 Views

Last post by jlrch
Fri Apr 03, 2009 5:15 pm
Spin Polarization & Bond Breaking/Forming

Last post by d-farrell2 « Wed Apr 01, 2009 5:55 pm
Replies: 3
by d-farrell2 » Sat Feb 07, 2009 3:27 pm

3 Replies

3988 Views

Last post by d-farrell2
Wed Apr 01, 2009 5:55 pm
How can I make PROOUT file in vasp 4.6?

Last post by admin « Tue Mar 31, 2009 4:34 pm
Replies: 1
by byhill » Wed Mar 25, 2009 2:56 am

1 Replies

1698 Views

Last post by admin
Tue Mar 31, 2009 4:34 pm
How to set box in POSCAR

Last post by admin « Tue Mar 31, 2009 2:19 pm
Replies: 1
by imsam100 » Fri Mar 27, 2009 11:18 am

1 Replies

1787 Views

Last post by admin
Tue Mar 31, 2009 2:19 pm
T2g-Eg DOS from PROCAR

Last post by admin « Mon Mar 30, 2009 4:05 pm
Replies: 1
by simoneca » Mon Mar 30, 2009 9:46 am

1 Replies

3728 Views

Last post by admin
Mon Mar 30, 2009 4:05 pm
Constant presure MD

Last post by ssim « Mon Mar 30, 2009 7:49 am
Replies: 2
by widom » Mon Nov 28, 2005 8:56 pm

2 Replies

4139 Views

Last post by ssim
Mon Mar 30, 2009 7:49 am

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