Using VASP

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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

4117 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

1923 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

2297 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

4143 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

1881 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

4116 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

1740 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

1851 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

3798 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

4214 Views

Last post by ssim
Mon Mar 30, 2009 7:49 am
About the stress data in OUTCAR file

Last post by shurab « Sun Mar 29, 2009 4:34 am
Replies: 2
by TING QIN » Thu Jan 12, 2006 10:23 am

2 Replies

5431 Views

Last post by shurab
Sun Mar 29, 2009 4:34 am
force of fixed ion will not go to value of EDIFFG?

Last post by mariesto « Sat Mar 28, 2009 2:58 am
Replies: 2
by mariesto » Sat Mar 21, 2009 12:06 pm

2 Replies

2125 Views

Last post by mariesto
Sat Mar 28, 2009 2:58 am
The error about Ge core-level calculation

Last post by qiangxu « Tue Mar 24, 2009 4:27 pm
Replies: 2
by qiangxu » Fri Mar 20, 2009 5:16 am

2 Replies

2058 Views

Last post by qiangxu
Tue Mar 24, 2009 4:27 pm
still weird band behavior

Last post by giacomo giorgi « Tue Mar 24, 2009 11:46 am
Replies: 2
by giacomo giorgi » Tue Mar 24, 2009 4:46 am

2 Replies

1776 Views

Last post by giacomo giorgi
Tue Mar 24, 2009 11:46 am
How to continue the MD simulation?

Last post by admin « Mon Mar 23, 2009 12:54 pm
Replies: 1
by MDrizzle » Thu Mar 19, 2009 5:04 am

1 Replies

1718 Views

Last post by admin
Mon Mar 23, 2009 12:54 pm
strange band occupation

Last post by admin « Mon Mar 23, 2009 10:21 am
Replies: 3
by giacomo giorgi » Thu Mar 19, 2009 11:55 am

3 Replies

2046 Views

Last post by admin
Mon Mar 23, 2009 10:21 am
about the DOSCAR

Last post by admin « Wed Mar 18, 2009 9:23 am
Replies: 1
by linglin » Wed Mar 18, 2009 12:50 am

1 Replies

1410 Views

Last post by admin
Wed Mar 18, 2009 9:23 am
bands 4.6 NPAR=1 VS. 4.5.8 NPAR > 1

Last post by admin « Tue Mar 17, 2009 1:53 pm
Replies: 1
by giacomo giorgi » Tue Mar 17, 2009 8:58 am

1 Replies

2620 Views

Last post by admin
Tue Mar 17, 2009 1:53 pm
Constant temp MD

Last post by vasp « Mon Mar 16, 2009 2:05 am
Replies: 2
by vasp » Mon Mar 09, 2009 5:12 pm

2 Replies

2350 Views

Last post by vasp
Mon Mar 16, 2009 2:05 am
Fixed spin moment of each atom

Last post by admin « Tue Mar 10, 2009 1:25 pm
Replies: 1
by chamn » Sat Feb 21, 2009 3:03 am

1 Replies

3188 Views

Last post by admin
Tue Mar 10, 2009 1:25 pm

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