Using VASP

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determine the space grouup of optimised structure from contcar file

Last post by kalpna « Fri Oct 10, 2014 9:03 am
Replies: 4
by kalpna » Thu Jun 05, 2014 2:43 pm

4 Replies

4175 Views

Last post by kalpna
Fri Oct 10, 2014 9:03 am
Different values of SIGMA effect the calculated energy of Mg

Last post by admin « Wed Oct 08, 2014 10:31 am

by admin » Wed Oct 08, 2014 10:31 am

0 Replies

1537 Views

Last post by admin
Wed Oct 08, 2014 10:31 am
DOSCAR and COOP visualization

Last post by terencelz « Thu Oct 02, 2014 5:45 am
Replies: 4
by an5989 » Fri Sep 19, 2014 11:05 pm

4 Replies

4828 Views

Last post by terencelz
Thu Oct 02, 2014 5:45 am
Difference in magnetization values

Last post by l.bellarosa « Wed Oct 01, 2014 10:51 am
Replies: 1
by l.bellarosa » Tue Sep 30, 2014 5:55 pm

1 Replies

1919 Views

Last post by l.bellarosa
Wed Oct 01, 2014 10:51 am
Valence band egde higher than Fermi level

Last post by qavo08 « Tue Sep 30, 2014 5:19 pm
Replies: 2
by qavo08 » Tue Sep 23, 2014 9:06 pm

2 Replies

2613 Views

Last post by qavo08
Tue Sep 30, 2014 5:19 pm
How to apply constraints to bond lengths?

Last post by qavo08 « Tue Sep 30, 2014 5:10 pm
Replies: 2
by andreagerson » Sat Sep 27, 2014 8:02 am

2 Replies

3251 Views

Last post by qavo08
Tue Sep 30, 2014 5:10 pm
Pressure convergence issue in NPT molecular dynamics

Last post by admin « Fri Sep 19, 2014 12:59 pm
Replies: 1
by fanghz » Thu Sep 18, 2014 10:06 pm

1 Replies

3166 Views

Last post by admin
Fri Sep 19, 2014 12:59 pm
Calculation of a simple unit cell: electronic step does not converge

Last post by kambiz « Fri Sep 19, 2014 8:20 am
Replies: 2
by sjtuzhanglei » Sat Aug 23, 2014 2:02 pm

2 Replies

3176 Views

Last post by kambiz
Fri Sep 19, 2014 8:20 am
changing the color of a specific molecule in vmd

Last post by kambiz « Fri Sep 19, 2014 8:12 am
Replies: 1
by elhmo » Wed Sep 03, 2014 9:24 am

1 Replies

3328 Views

Last post by kambiz
Fri Sep 19, 2014 8:12 am
ENCUT, How much can be increased?

Last post by kambiz « Fri Sep 19, 2014 8:04 am
Replies: 1
by hosfa » Tue Sep 02, 2014 5:13 pm

1 Replies

1927 Views

Last post by kambiz
Fri Sep 19, 2014 8:04 am
VASP refinement of inulin unit cell structure

Last post by andreagerson « Thu Sep 11, 2014 6:02 am
Replies: 2
by andreagerson » Mon Sep 08, 2014 3:56 am

2 Replies

2694 Views

Last post by andreagerson
Thu Sep 11, 2014 6:02 am
If orbital moments in OUTCAR written with respect to the SAXIS?

Last post by LucasR « Mon Aug 25, 2014 5:04 pm
Replies: 1
by opvu » Sat May 04, 2013 12:52 am

1 Replies

2176 Views

Last post by LucasR
Mon Aug 25, 2014 5:04 pm
calculate dielectric constant with spin-orbit

Last post by hatdau « Wed Aug 20, 2014 4:23 pm
Replies: 1
by hatdau » Tue Aug 19, 2014 7:02 pm

1 Replies

2021 Views

Last post by hatdau
Wed Aug 20, 2014 4:23 pm
GW calculations of metals

Last post by jianghpku « Fri Aug 08, 2014 10:06 pm
Replies: 2
by jianghpku » Tue Aug 05, 2014 12:24 pm

2 Replies

2425 Views

Last post by jianghpku
Fri Aug 08, 2014 10:06 pm
Question about Negative Chemical shift value

Last post by admin « Wed Aug 06, 2014 2:19 pm
Replies: 1
by dbkyj » Wed Aug 06, 2014 1:19 am

1 Replies

1924 Views

Last post by admin
Wed Aug 06, 2014 2:19 pm
Unable to write PROCAR (vasp 5.3.5)

Last post by admin « Wed Aug 06, 2014 2:08 pm
Replies: 1
by tsmidt » Sun Aug 03, 2014 5:16 pm

1 Replies

1941 Views

Last post by admin
Wed Aug 06, 2014 2:08 pm
HIRSCHFELD-I CHARGE partition

Last post by Danny « Sat Aug 02, 2014 8:01 am
Replies: 4
by TLV » Sun Jun 15, 2014 12:37 pm

4 Replies

4867 Views

Last post by Danny
Sat Aug 02, 2014 8:01 am
bandstructure Problem

Last post by admin « Thu Jul 31, 2014 7:18 am
Replies: 1
by jyoti » Thu Jul 31, 2014 6:22 am

1 Replies

1840 Views

Last post by admin
Thu Jul 31, 2014 7:18 am
Does RWIGS affect CHGCAR?

Last post by admin « Tue Jul 29, 2014 8:41 am
Replies: 1
by murphy » Wed Jul 16, 2014 3:52 pm

1 Replies

1757 Views

Last post by admin
Tue Jul 29, 2014 8:41 am
Problem in symmetry fixing

Last post by admin « Tue Jul 29, 2014 8:36 am
Replies: 1
by sudhir » Thu Jul 17, 2014 6:37 pm

1 Replies

1773 Views

Last post by admin
Tue Jul 29, 2014 8:36 am

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