Using VASP

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How about the charged cell calculation in studying the molecule?

Last post by admin « Wed Jun 21, 2006 1:10 pm
Replies: 1
by MDrizzle » Thu Jun 15, 2006 7:00 pm

1 Replies

3585 Views

Last post by admin
Wed Jun 21, 2006 1:10 pm
SYMPREC in cartesian or direct

Last post by admin « Wed Jun 21, 2006 1:06 pm
Replies: 2
by phtobias » Thu Jun 15, 2006 2:30 am

2 Replies

4148 Views

Last post by admin
Wed Jun 21, 2006 1:06 pm
Neb method with vasp

Last post by admin « Wed Jun 21, 2006 1:03 pm
Replies: 7
by ouarda » Thu Jun 08, 2006 3:32 pm

7 Replies

9422 Views

Last post by admin
Wed Jun 21, 2006 1:03 pm
Lost symmetry ?

Last post by forsdan « Wed Jun 21, 2006 9:10 am
Replies: 4
by forsdan » Sat Jun 17, 2006 6:23 pm

4 Replies

5306 Views

Last post by forsdan
Wed Jun 21, 2006 9:10 am
how to calculate frequency intensity in vasp

Last post by bandy « Tue Jun 20, 2006 2:03 am
Replies: 4
by landscy12 » Fri Jun 09, 2006 10:06 am

4 Replies

5761 Views

Last post by bandy
Tue Jun 20, 2006 2:03 am
cluster manipulation GUI

Last post by tjf « Thu Jun 15, 2006 9:13 am
Replies: 1
by rpnabar » Wed Jun 14, 2006 11:58 pm

1 Replies

3281 Views

Last post by tjf
Thu Jun 15, 2006 9:13 am
NEB result analysis problems

Last post by konglt « Wed Jun 14, 2006 12:17 pm
Replies: 3
by hwang4 » Mon Jun 12, 2006 11:51 pm

3 Replies

5661 Views

Last post by konglt
Wed Jun 14, 2006 12:17 pm
non-magnetic run with LDA+U

Last post by windiks « Wed Jun 14, 2006 9:10 am
Replies: 1
by brsahu » Mon May 08, 2006 12:08 am

1 Replies

5428 Views

Last post by windiks
Wed Jun 14, 2006 9:10 am
TOTAL ENERGY IN VASP PRGRAM

Last post by itomasa « Wed Jun 14, 2006 7:06 am
Replies: 2
by itomasa » Fri Jun 02, 2006 12:32 pm

2 Replies

6673 Views

Last post by itomasa
Wed Jun 14, 2006 7:06 am
calculation regarding n-type or p-type semiconductors

Last post by MDrizzle « Tue Jun 13, 2006 7:26 pm
Replies: 2
by MDrizzle » Tue Jun 06, 2006 5:57 pm

2 Replies

4110 Views

Last post by MDrizzle
Tue Jun 13, 2006 7:26 pm
conversence difficulty for ismear=-5 for insulator (large system)

Last post by admin « Tue Jun 13, 2006 1:47 pm
Replies: 1
by okuno » Mon Jun 12, 2006 10:21 am

1 Replies

3956 Views

Last post by admin
Tue Jun 13, 2006 1:47 pm
energy-volume minimisation

Last post by admin « Tue Jun 13, 2006 1:40 pm
Replies: 1
by Shreevant » Mon Jun 12, 2006 8:56 am

1 Replies

3518 Views

Last post by admin
Tue Jun 13, 2006 1:40 pm
cluster calculation - forces

Last post by admin « Tue Jun 13, 2006 1:30 pm
Replies: 1
by AuD » Fri Jun 09, 2006 10:25 pm

1 Replies

4243 Views

Last post by admin
Tue Jun 13, 2006 1:30 pm
MD

Last post by admin « Tue Jun 13, 2006 8:13 am
Replies: 1
by acharyachethan » Thu Jun 08, 2006 4:31 pm

1 Replies

3471 Views

Last post by admin
Tue Jun 13, 2006 8:13 am
How can I determine the reaction barrier after a NEB calculation.

Last post by admin « Tue Jun 13, 2006 8:09 am
Replies: 3
by pqyuan » Sun Jun 04, 2006 3:27 am

3 Replies

4265 Views

Last post by admin
Tue Jun 13, 2006 8:09 am
RPBE calculations

Last post by admin « Tue Jun 13, 2006 8:04 am
Replies: 3
by busnengo » Wed May 24, 2006 4:30 pm

3 Replies

8184 Views

Last post by admin
Tue Jun 13, 2006 8:04 am
lm-decomposed DOS

Last post by admin « Tue Jun 13, 2006 7:42 am
Replies: 1
by hwsheng » Mon Jun 12, 2006 9:53 pm

1 Replies

4119 Views

Last post by admin
Tue Jun 13, 2006 7:42 am
CHGCAR and Opendx

Last post by lahaye « Fri Jun 09, 2006 6:10 am
Replies: 4
by opvu » Wed May 10, 2006 10:23 am

4 Replies

6582 Views

Last post by lahaye
Fri Jun 09, 2006 6:10 am
RWIGS: don't get 'volume' line in OUTCAR !?!?

Last post by job « Wed Jun 07, 2006 10:25 am
Replies: 1
by lahaye » Tue Jun 06, 2006 2:04 am

1 Replies

3510 Views

Last post by job
Wed Jun 07, 2006 10:25 am
frequency calculations

Last post by mhyman « Mon Jun 05, 2006 1:46 am
Replies: 2
by mhyman » Mon May 22, 2006 8:12 pm

2 Replies

4001 Views

Last post by mhyman
Mon Jun 05, 2006 1:46 am

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