Using VASP

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Phase diagrams

Last post by Modey3 « Sat Nov 28, 2009 7:38 pm
Replies: 2
by rajeshc » Sat Jun 13, 2009 5:38 pm

2 Replies

1650 Views

Last post by Modey3
Sat Nov 28, 2009 7:38 pm
POTCAR

Last post by goja25 « Thu Nov 26, 2009 1:21 pm
Replies: 2
by goja25 » Tue Nov 17, 2009 9:53 am

2 Replies

1475 Views

Last post by goja25
Thu Nov 26, 2009 1:21 pm
How to do Virtual crystal approximation?

Last post by panda « Wed Nov 25, 2009 7:11 pm
Replies: 1
by ynwu » Mon Nov 23, 2009 10:20 pm

1 Replies

3848 Views

Last post by panda
Wed Nov 25, 2009 7:11 pm
Hessian Matrix calculation

Last post by panda « Wed Nov 25, 2009 7:08 pm
Replies: 3
by ali » Tue Nov 24, 2009 3:03 am

3 Replies

3071 Views

Last post by panda
Wed Nov 25, 2009 7:08 pm
The 'error' in the computation of B3LYP ?

Last post by VASP001 « Sun Nov 22, 2009 5:41 pm
Replies: 4
by VASP001 » Thu Nov 19, 2009 10:29 am

4 Replies

3775 Views

Last post by VASP001
Sun Nov 22, 2009 5:41 pm
Slow convergence problem

Last post by bxcute « Sun Nov 22, 2009 6:08 am
Replies: 1
by mssb2 » Mon Nov 16, 2009 6:50 am

1 Replies

1705 Views

Last post by bxcute
Sun Nov 22, 2009 6:08 am
an error for VASP

Last post by bxcute « Sun Nov 22, 2009 5:53 am
Replies: 2
by bxcute » Fri Nov 20, 2009 1:41 am

2 Replies

1647 Views

Last post by bxcute
Sun Nov 22, 2009 5:53 am
Pressure/Stress in VASP

Last post by panda « Sat Nov 21, 2009 11:27 pm
Replies: 2
by pengx » Mon Nov 16, 2009 5:54 am

2 Replies

5394 Views

Last post by panda
Sat Nov 21, 2009 11:27 pm
amplitude of vibration in frequency calculations

Last post by chenmy « Wed Nov 18, 2009 10:20 am
Replies: 2
by jkawasaki » Mon Jun 18, 2007 1:35 pm

2 Replies

2005 Views

Last post by chenmy
Wed Nov 18, 2009 10:20 am
how to calculate the optics using vasp5.2

Last post by tigeryzz « Tue Nov 17, 2009 7:39 am
Replies: 1
by tigeryzz » Mon Nov 16, 2009 1:47 am

1 Replies

1598 Views

Last post by tigeryzz
Tue Nov 17, 2009 7:39 am
Band Structure Calculations in HF

Last post by kally « Mon Nov 16, 2009 6:04 am
Replies: 7
by tommy91779 » Fri Sep 18, 2009 10:03 am

7 Replies

12099 Views

Last post by kally
Mon Nov 16, 2009 6:04 am
GGA + U and mag. mom.

Last post by magal « Fri Nov 13, 2009 12:16 pm
Replies: 6
by amoitra » Sat Jun 28, 2008 6:08 am

6 Replies

7357 Views

Last post by magal
Fri Nov 13, 2009 12:16 pm
Cu(111) surface energy

Last post by panda « Thu Nov 12, 2009 10:18 pm
Replies: 4
by physicalattraction » Tue Nov 10, 2009 1:49 pm

4 Replies

4032 Views

Last post by panda
Thu Nov 12, 2009 10:18 pm
How to deal with this problem of the 'magmom'

Last post by forsdan « Thu Nov 12, 2009 8:19 pm
Replies: 1
by VASP001 » Thu Nov 12, 2009 5:23 pm

1 Replies

2440 Views

Last post by forsdan
Thu Nov 12, 2009 8:19 pm
HSE06 and B3LYP calcualtions in VASP 5.*

Last post by chemcomp « Thu Nov 12, 2009 6:31 pm
Replies: 6
by lyzhu » Fri Oct 23, 2009 9:10 pm

6 Replies

9856 Views

Last post by chemcomp
Thu Nov 12, 2009 6:31 pm
How to estimate Curie temperature by VASP?

Last post by spakinfo « Thu Nov 12, 2009 8:55 am
Replies: 2
by spakinfo » Wed Nov 11, 2009 6:52 am

2 Replies

3839 Views

Last post by spakinfo
Thu Nov 12, 2009 8:55 am
Visualize a part of Charge Density

Last post by okuno « Thu Nov 12, 2009 1:26 am
Replies: 3
by okuno » Wed Sep 16, 2009 6:44 am

3 Replies

2622 Views

Last post by okuno
Thu Nov 12, 2009 1:26 am
single point calculation and band structure, HELP!!!

Last post by panda « Wed Nov 11, 2009 6:15 pm
Replies: 1
by panda » Wed Nov 11, 2009 2:17 am

1 Replies

1510 Views

Last post by panda
Wed Nov 11, 2009 6:15 pm
Maximally Localized Wannier functions

Last post by panda « Wed Nov 11, 2009 2:11 am
Replies: 3
by jonbjo » Thu Apr 17, 2008 8:25 am

3 Replies

3565 Views

Last post by panda
Wed Nov 11, 2009 2:11 am
How to get molecular orbitals (eigenvectors)?

Last post by tlchan « Tue Nov 10, 2009 3:15 pm
Replies: 2
by asija » Mon Nov 09, 2009 9:56 am

2 Replies

2206 Views

Last post by tlchan
Tue Nov 10, 2009 3:15 pm

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