Using VASP

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can i do cell relaxation with different c/a ratios in VASP?

Last post by crivello « Sat May 23, 2009 5:29 pm
Replies: 2
by linglin » Wed May 20, 2009 1:44 pm

2 Replies

1887 Views

Last post by crivello
Sat May 23, 2009 5:29 pm
some problem about forces on ions in OUTCAR

Last post by tlchan « Thu May 21, 2009 3:43 pm
Replies: 2
by rukai » Wed May 20, 2009 9:04 am

2 Replies

4308 Views

Last post by tlchan
Thu May 21, 2009 3:43 pm
after the NEB calculation, how to determine the value of reaction coordinate?

Last post by tracy « Thu May 21, 2009 2:20 am
Replies: 1
by tracy » Mon May 11, 2009 10:05 pm

1 Replies

1984 Views

Last post by tracy
Thu May 21, 2009 2:20 am
how to relax cell under specific pressure

Last post by linglin « Wed May 20, 2009 1:02 pm
Replies: 5
by linglin » Wed May 20, 2009 9:00 am

5 Replies

4156 Views

Last post by linglin
Wed May 20, 2009 1:02 pm
How to choose smearing method

Last post by yuxiao_zihan « Tue May 19, 2009 10:12 am
Replies: 1
by yuxiao_zihan » Wed Apr 22, 2009 8:21 pm

1 Replies

2793 Views

Last post by yuxiao_zihan
Tue May 19, 2009 10:12 am
Electron occupation above Fermi level

Last post by giacomo giorgi « Mon May 18, 2009 2:43 am
Replies: 1
by mhyman » Fri May 15, 2009 2:38 pm

1 Replies

1926 Views

Last post by giacomo giorgi
Mon May 18, 2009 2:43 am
how to calulate dos of molecular

Last post by panda « Sun May 17, 2009 7:04 pm
Replies: 4
by crazylili » Tue Apr 28, 2009 2:32 am

4 Replies

2124 Views

Last post by panda
Sun May 17, 2009 7:04 pm
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

1911 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

2332 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

3413 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

1811 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

1898 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

5857 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

1852 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

2141 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

2032 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

2370 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

2040 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

1921 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

3143 Views

Last post by tracy
Thu Apr 16, 2009 1:49 pm

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