Using VASP

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Constrained Moment Calculations

Last post by tony2006 « Tue Sep 23, 2008 11:14 am
Replies: 1
by wbutler » Wed Aug 03, 2005 4:35 am

1 Replies

3012 Views

Last post by tony2006
Tue Sep 23, 2008 11:14 am
Magnetic moment

Last post by admin « Tue Sep 23, 2008 10:06 am
Replies: 3
by goja25 » Thu Sep 18, 2008 11:21 am

3 Replies

5146 Views

Last post by admin
Tue Sep 23, 2008 10:06 am
Vacuum potential for carbon nanotubes

Last post by admin « Mon Sep 22, 2008 11:07 am
Replies: 3
by vasplover » Wed Sep 17, 2008 7:32 pm

3 Replies

2492 Views

Last post by admin
Mon Sep 22, 2008 11:07 am
aligning DOS plots

Last post by admin « Mon Sep 22, 2008 11:06 am
Replies: 3
by rgc » Fri Sep 19, 2008 12:14 pm

3 Replies

2095 Views

Last post by admin
Mon Sep 22, 2008 11:06 am
How to control the INCAR tags to get the accurate DOSCAR in interface structure?

Last post by admin « Fri Sep 19, 2008 12:14 pm
Replies: 1
by ssaicoda » Fri Sep 19, 2008 1:21 am

1 Replies

1877 Views

Last post by admin
Fri Sep 19, 2008 12:14 pm
transition state problem

Last post by admin « Wed Sep 17, 2008 2:53 pm
Replies: 1
by rghomari » Tue Sep 16, 2008 9:34 pm

1 Replies

1551 Views

Last post by admin
Wed Sep 17, 2008 2:53 pm
Convergence problem

Last post by Jiaye Li « Tue Sep 16, 2008 3:41 am
Replies: 2
by Jiaye Li » Fri Sep 12, 2008 1:55 am

2 Replies

2200 Views

Last post by Jiaye Li
Tue Sep 16, 2008 3:41 am
the same irreducible k-points when setting different KPOINTS?

Last post by linglin « Fri Sep 12, 2008 12:16 pm
Replies: 2
by linglin » Fri Sep 12, 2008 2:37 am

2 Replies

2328 Views

Last post by linglin
Fri Sep 12, 2008 12:16 pm
Error EDDDAV: Call to ZHEGV failed (molecule adsorbed on M(111) surface)

Last post by admin « Fri Sep 12, 2008 11:10 am
Replies: 1
by Agalya » Thu Sep 11, 2008 5:11 pm

1 Replies

2990 Views

Last post by admin
Fri Sep 12, 2008 11:10 am
How to choose ENCUT?

Last post by linglin « Fri Sep 12, 2008 5:01 am
Replies: 3
by linglin » Tue Sep 09, 2008 7:10 am

3 Replies

5355 Views

Last post by linglin
Fri Sep 12, 2008 5:01 am
About the DOS generated by VASP code

Last post by admin « Wed Sep 10, 2008 9:36 am
Replies: 1
by MDrizzle » Wed Sep 10, 2008 7:42 am

1 Replies

1657 Views

Last post by admin
Wed Sep 10, 2008 9:36 am
the format of WAVECAR in vasp 4.5.* and vasp.4.6.*

Last post by admin « Wed Sep 10, 2008 9:35 am
Replies: 1
by deltz » Mon Sep 08, 2008 1:35 pm

1 Replies

2063 Views

Last post by admin
Wed Sep 10, 2008 9:35 am
sadle point optimization problem

Last post by admin « Wed Sep 10, 2008 9:30 am
Replies: 1
by rghomari » Tue Sep 09, 2008 5:15 pm

1 Replies

1545 Views

Last post by admin
Wed Sep 10, 2008 9:30 am
problem with restart/electronic convergence

Last post by admin « Mon Sep 08, 2008 1:39 pm
Replies: 1
by Charles W. Bauschlicher » Thu Sep 04, 2008 4:43 pm

1 Replies

1945 Views

Last post by admin
Mon Sep 08, 2008 1:39 pm
Big total drift

Last post by admin « Wed Sep 03, 2008 1:37 pm
Replies: 2
by Agalya » Tue Sep 02, 2008 2:06 pm

2 Replies

3268 Views

Last post by admin
Wed Sep 03, 2008 1:37 pm
Parameters in OUTCAR different from those in INCAR

Last post by physicalattraction « Fri Aug 29, 2008 11:12 am
Replies: 2
by physicalattraction » Mon Aug 25, 2008 9:19 am

2 Replies

2570 Views

Last post by physicalattraction
Fri Aug 29, 2008 11:12 am
TEBEG & TEEND

Last post by admin « Tue Aug 26, 2008 11:03 am
Replies: 1
by TAT » Wed Aug 20, 2008 10:14 pm

1 Replies

1920 Views

Last post by admin
Tue Aug 26, 2008 11:03 am
optimization

Last post by admin « Tue Aug 26, 2008 10:43 am
Replies: 1
by linglin » Tue Aug 26, 2008 2:12 am

1 Replies

1570 Views

Last post by admin
Tue Aug 26, 2008 10:43 am
Static calculation doesn't yield a close result to the previous relaxation run.

Last post by forsdan « Fri Aug 22, 2008 5:18 am
Replies: 1
by mikehp » Thu Aug 21, 2008 9:58 pm

1 Replies

2558 Views

Last post by forsdan
Fri Aug 22, 2008 5:18 am
Relaxation at different energy cutoffs

Last post by admin « Mon Aug 18, 2008 12:41 pm
Replies: 1
by physicalattraction » Thu Aug 14, 2008 12:33 pm

1 Replies

1781 Views

Last post by admin
Mon Aug 18, 2008 12:41 pm

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