Using VASP

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optimization of geometry

Last post by admin « Wed Nov 29, 2006 1:29 pm
Replies: 1
by sgoumri » Wed Nov 29, 2006 12:35 pm

1 Replies

4459 Views

Last post by admin
Wed Nov 29, 2006 1:29 pm
what's mean the f/i

Last post by admin « Tue Nov 28, 2006 12:01 pm
Replies: 2
by wsyjsrrp » Tue Nov 28, 2006 2:33 am

2 Replies

5478 Views

Last post by admin
Tue Nov 28, 2006 12:01 pm
To add the frozen core charge to CHGCAR?

Last post by admin « Mon Nov 27, 2006 12:28 pm
Replies: 1
by zhantian » Tue Nov 21, 2006 8:10 am

1 Replies

4353 Views

Last post by admin
Mon Nov 27, 2006 12:28 pm
Restart of frequency calculation

Last post by loschen « Mon Nov 27, 2006 12:10 pm
Replies: 2
by loschen » Thu Nov 16, 2006 2:42 pm

2 Replies

5887 Views

Last post by loschen
Mon Nov 27, 2006 12:10 pm
A question about relativistic effect

Last post by admin « Mon Nov 27, 2006 9:29 am
Replies: 1
by xiaomatao » Sun Nov 19, 2006 2:05 pm

1 Replies

4588 Views

Last post by admin
Mon Nov 27, 2006 9:29 am
Density of States in 1D structures

Last post by admin « Mon Nov 27, 2006 9:27 am
Replies: 1
by Damien » Mon Nov 27, 2006 8:43 am

1 Replies

4786 Views

Last post by admin
Mon Nov 27, 2006 9:27 am
WARNING :stress and forces are not correct

Last post by admin « Mon Nov 27, 2006 9:19 am
Replies: 1
by forwordom » Fri Nov 24, 2006 12:28 pm

1 Replies

5244 Views

Last post by admin
Mon Nov 27, 2006 9:19 am
reference for spin-orbit coupling

Last post by xianghjun « Sun Nov 26, 2006 9:27 pm
Replies: 1
by windiks » Fri Nov 04, 2005 10:59 am

1 Replies

5095 Views

Last post by xianghjun
Sun Nov 26, 2006 9:27 pm
Can I do LDA+SOC+U calculation using vasp?

Last post by xianghjun « Sun Nov 26, 2006 3:03 pm
Replies: 2
by xianghjun » Tue Nov 21, 2006 7:25 pm

2 Replies

5167 Views

Last post by xianghjun
Sun Nov 26, 2006 3:03 pm
TOTEN and KPOINTS

Last post by admin « Fri Nov 24, 2006 12:20 pm
Replies: 2
by TomÃ¡s » Thu Nov 23, 2006 10:38 am

2 Replies

5689 Views

Last post by admin
Fri Nov 24, 2006 12:20 pm
Molecules (ions) in the unitcell

Last post by Danny « Thu Nov 23, 2006 9:11 pm
Replies: 1
by TomÃ¡s » Thu Nov 23, 2006 10:51 am

1 Replies

4456 Views

Last post by Danny
Thu Nov 23, 2006 9:11 pm
how to access to the vibrational frequency in the OUTCAR file!!

Last post by ouarda « Wed Nov 22, 2006 10:26 am
Replies: 2
by ouarda » Sun Nov 19, 2006 3:22 pm

2 Replies

5141 Views

Last post by ouarda
Wed Nov 22, 2006 10:26 am
How to calculate the heat formation.

Last post by wcwang « Wed Nov 22, 2006 4:57 am
Replies: 3
by wcwang » Sat Nov 18, 2006 2:55 am

3 Replies

6108 Views

Last post by wcwang
Wed Nov 22, 2006 4:57 am
Relaxation of the structure. Energy vs stress on atoms criterium

Last post by admin « Tue Nov 21, 2006 3:48 pm
Replies: 1
by TomÃ¡s » Tue Nov 21, 2006 11:39 am

1 Replies

4384 Views

Last post by admin
Tue Nov 21, 2006 3:48 pm
OUTCAR: what is "total charge" and "magnetization (x)" ?

Last post by lahaye « Tue Nov 21, 2006 9:06 am
Replies: 6
by lahaye » Fri Nov 17, 2006 3:04 am

6 Replies

19793 Views

Last post by lahaye
Tue Nov 21, 2006 9:06 am
about "ALGO"

Last post by admin « Tue Nov 21, 2006 8:38 am
Replies: 1
by Piney » Tue Nov 21, 2006 2:03 am

1 Replies

5772 Views

Last post by admin
Tue Nov 21, 2006 8:38 am
question on DOS

Last post by admin « Tue Nov 21, 2006 8:35 am
Replies: 1
by aakbarz » Mon Nov 20, 2006 8:29 pm

1 Replies

4601 Views

Last post by admin
Tue Nov 21, 2006 8:35 am
external electric field problem!

Last post by zhongchangwang « Sat Nov 18, 2006 4:18 am
Replies: 2
by zhongchangwang » Fri Nov 10, 2006 4:49 am

2 Replies

5995 Views

Last post by zhongchangwang
Sat Nov 18, 2006 4:18 am
planewave cutoff convergence problem for charged supercell

Last post by jdasilva « Fri Nov 17, 2006 7:53 pm
Replies: 2
by peterklaver » Fri Nov 17, 2006 10:25 am

2 Replies

5842 Views

Last post by jdasilva
Fri Nov 17, 2006 7:53 pm
How can I calculate the cohesive energy?

Last post by jdasilva « Fri Nov 17, 2006 7:45 pm
Replies: 2
by chiho80 » Fri Nov 17, 2006 12:41 am

2 Replies

7893 Views

Last post by jdasilva
Fri Nov 17, 2006 7:45 pm

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