Using VASP

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CMPZ algorithm, vasp calculated structures

Last post by admin « Wed Oct 05, 2011 11:39 am

by admin » Wed Oct 05, 2011 11:39 am

0 Replies

2054 Views

Last post by admin
Wed Oct 05, 2011 11:39 am
DOS and RWIGS

Last post by admin « Wed Oct 05, 2011 11:35 am
Replies: 5
by Isha » Thu Sep 01, 2011 5:45 pm

5 Replies

5464 Views

Last post by admin
Wed Oct 05, 2011 11:35 am
Frustrated translation

Last post by admin « Wed Oct 05, 2011 11:22 am
Replies: 1
by kambiz » Wed Sep 28, 2011 11:42 am

1 Replies

2389 Views

Last post by admin
Wed Oct 05, 2011 11:22 am
optics calculations

Last post by admin « Wed Oct 05, 2011 11:11 am
Replies: 1
by chandrima » Fri Sep 30, 2011 7:31 pm

1 Replies

2640 Views

Last post by admin
Wed Oct 05, 2011 11:11 am
how to set the KPOINTS when I want to calculation the partial charge density

Last post by hatdau « Thu Sep 29, 2011 9:55 pm
Replies: 1
by eli » Wed Sep 28, 2011 1:48 pm

1 Replies

2790 Views

Last post by hatdau
Thu Sep 29, 2011 9:55 pm
OPT with IBRION=2 then NEB with IBRION=3

Last post by admin « Thu Sep 29, 2011 5:54 pm
Replies: 1
by sigi14 » Wed Sep 28, 2011 3:56 pm

1 Replies

2761 Views

Last post by admin
Thu Sep 29, 2011 5:54 pm
Removing a Specific electron

Last post by admin « Thu Sep 29, 2011 5:43 pm
Replies: 5
by kmkumar » Tue Sep 27, 2011 3:29 pm

5 Replies

6393 Views

Last post by admin
Thu Sep 29, 2011 5:43 pm
NMR shifts?

Last post by admin « Thu Sep 29, 2011 2:34 pm
Replies: 1
by ehm » Tue Sep 27, 2011 12:25 am

1 Replies

2474 Views

Last post by admin
Thu Sep 29, 2011 2:34 pm
HSE06 band structure -- occupied and unoccupied bands problem

Last post by dvdcprague « Tue Sep 27, 2011 11:09 pm
Replies: 2
by dvdcprague » Tue Sep 27, 2011 8:29 pm

2 Replies

3488 Views

Last post by dvdcprague
Tue Sep 27, 2011 11:09 pm
No initial positions read in

Last post by jfjobidon « Tue Sep 27, 2011 4:47 pm
Replies: 1
by jfjobidon » Tue Sep 27, 2011 4:25 pm

1 Replies

2869 Views

Last post by jfjobidon
Tue Sep 27, 2011 4:47 pm
HSE Calculation

Last post by kambiz « Thu Sep 22, 2011 5:36 am
Replies: 1
by kmkumar » Wed Sep 21, 2011 1:39 pm

1 Replies

3855 Views

Last post by kambiz
Thu Sep 22, 2011 5:36 am
VASP-5.2 calculate elastic constants

Last post by vistawanted « Tue Sep 20, 2011 3:13 pm
Replies: 1
by asvini » Tue Sep 20, 2011 1:37 pm

1 Replies

5054 Views

Last post by vistawanted
Tue Sep 20, 2011 3:13 pm
about the fixed magnetic moment

Last post by forsdan « Tue Sep 20, 2011 12:17 pm
Replies: 1
by wenzhouchen » Tue Sep 20, 2011 6:31 am

1 Replies

5214 Views

Last post by forsdan
Tue Sep 20, 2011 12:17 pm
Basis vector database

Last post by agupta16 « Mon Sep 19, 2011 7:16 pm
Replies: 4
by agupta16 » Fri Sep 16, 2011 10:55 pm

4 Replies

4493 Views

Last post by agupta16
Mon Sep 19, 2011 7:16 pm
puzzled with Occupation

Last post by forsdan « Mon Sep 19, 2011 11:34 am
Replies: 1
by kmkumar » Fri Sep 16, 2011 6:48 pm

1 Replies

2468 Views

Last post by forsdan
Mon Sep 19, 2011 11:34 am
Different oxidation states

Last post by kambiz « Mon Sep 19, 2011 9:57 am
Replies: 6
by kambiz » Thu Sep 15, 2011 10:00 am

6 Replies

8355 Views

Last post by kambiz
Mon Sep 19, 2011 9:57 am
Bandstructure for more than 2 atoms

Last post by lexa « Fri Sep 16, 2011 12:59 pm
Replies: 2
by lexa » Tue Sep 13, 2011 6:10 pm

2 Replies

2927 Views

Last post by lexa
Fri Sep 16, 2011 12:59 pm
Relaxation based on forces in only one direction

Last post by biswaranjandash « Fri Sep 16, 2011 4:24 am
Replies: 3
by lindmana » Tue Sep 13, 2011 1:20 pm

3 Replies

5726 Views

Last post by biswaranjandash
Fri Sep 16, 2011 4:24 am
starting NonCollinear NEB calculations

Last post by Neutrino « Wed Sep 14, 2011 8:11 pm
Replies: 1
by Neutrino » Wed Sep 14, 2011 8:05 pm

1 Replies

2607 Views

Last post by Neutrino
Wed Sep 14, 2011 8:11 pm
Bulk Charge State, Correcting for the Supercell charge interaction

Last post by Neutrino « Wed Sep 14, 2011 7:53 pm
Replies: 1
by mff7d » Wed Sep 14, 2011 3:47 am

1 Replies

3117 Views

Last post by Neutrino
Wed Sep 14, 2011 7:53 pm

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