Using VASP

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standard representation in Band structure

Last post by admin « Thu Sep 19, 2013 12:04 pm
Replies: 1
by ntuxi » Thu Sep 19, 2013 6:21 am

1 Replies

1981 Views

Last post by admin
Thu Sep 19, 2013 12:04 pm
Large Total Energy Drift in NVT MD Simulation

Last post by anoop « Thu Sep 19, 2013 11:38 am
Replies: 3
by anoop » Sun Sep 15, 2013 1:47 pm

3 Replies

3590 Views

Last post by anoop
Thu Sep 19, 2013 11:38 am
Constrained Optimization

Last post by admin « Thu Sep 19, 2013 10:49 am
Replies: 1
by aarondesk » Wed Sep 18, 2013 6:03 pm

1 Replies

3161 Views

Last post by admin
Thu Sep 19, 2013 10:49 am
The difference between PBE potential after VASP5

Last post by kelum « Wed Sep 18, 2013 10:19 am
Replies: 1
by ian800726 » Wed Sep 18, 2013 7:46 am

1 Replies

3184 Views

Last post by kelum
Wed Sep 18, 2013 10:19 am
XDATCAR changes into unphysical values

Last post by hosfa « Mon Sep 16, 2013 2:24 pm
Replies: 2
by hosfa » Mon Sep 16, 2013 11:22 am

2 Replies

2333 Views

Last post by hosfa
Mon Sep 16, 2013 2:24 pm
HSE06 magnetic calculation

Last post by baron25 « Mon Sep 16, 2013 6:42 am
Replies: 4
by tilak » Wed Jul 31, 2013 6:12 pm

4 Replies

3590 Views

Last post by baron25
Mon Sep 16, 2013 6:42 am
Single molecule total energy variation

Last post by Eduard « Thu Sep 12, 2013 2:54 pm
Replies: 2
by Eduard » Tue Sep 03, 2013 4:54 pm

2 Replies

2792 Views

Last post by Eduard
Thu Sep 12, 2013 2:54 pm
transition state vibrational frequencies

Last post by askhetan « Wed Sep 11, 2013 6:10 pm
Replies: 4
by mff7d » Mon Jun 25, 2007 6:27 pm

4 Replies

9464 Views

Last post by askhetan
Wed Sep 11, 2013 6:10 pm
Checking the spin multiplicity of the calculated system

Last post by alex « Wed Sep 11, 2013 8:52 am
Replies: 1
by mpoemis » Wed Sep 11, 2013 1:58 am

1 Replies

2669 Views

Last post by alex
Wed Sep 11, 2013 8:52 am
Precision of EIGENVAL output

Last post by darshw « Wed Sep 11, 2013 8:31 am
Replies: 2
by darshw » Tue Sep 10, 2013 2:09 am

2 Replies

2395 Views

Last post by darshw
Wed Sep 11, 2013 8:31 am
spin orbit NSCF calculation

Last post by giacomo giorgi « Fri Sep 06, 2013 12:32 pm
Replies: 2
by giacomo giorgi » Tue Aug 27, 2013 2:07 pm

2 Replies

3440 Views

Last post by giacomo giorgi
Fri Sep 06, 2013 12:32 pm
question about the CHG and CHGCAR file

Last post by ydjameslee « Fri Sep 06, 2013 10:23 am
Replies: 2
by ydjameslee » Mon Aug 26, 2013 9:25 am

2 Replies

2709 Views

Last post by ydjameslee
Fri Sep 06, 2013 10:23 am
Zero Point Energy in VASP

Last post by perez2013 « Thu Sep 05, 2013 8:14 pm
Replies: 13
by askhetan » Mon Dec 03, 2012 4:29 pm

13 Replies

27565 Views

Last post by perez2013
Thu Sep 05, 2013 8:14 pm
Spin orbit coupling energy

Last post by ido « Wed Sep 04, 2013 2:34 pm
Replies: 2
by ido » Tue Aug 27, 2013 9:59 am

2 Replies

2636 Views

Last post by ido
Wed Sep 04, 2013 2:34 pm
Dependence of Gamma point band gap on directions within HSE06

Last post by admin « Tue Sep 03, 2013 12:30 pm
Replies: 1
by bakulin » Sat Aug 10, 2013 11:44 am

1 Replies

2434 Views

Last post by admin
Tue Sep 03, 2013 12:30 pm
xps spectra in vasp

Last post by admin « Tue Sep 03, 2013 10:01 am
Replies: 1
by shyam » Mon Sep 02, 2013 10:38 am

1 Replies

2646 Views

Last post by admin
Tue Sep 03, 2013 10:01 am
DOSCAR format

Last post by mohsinj677 « Mon Sep 02, 2013 6:44 am
Replies: 5
by tholme » Tue Aug 13, 2013 1:55 am

5 Replies

4345 Views

Last post by mohsinj677
Mon Sep 02, 2013 6:44 am
calcuating ldos and pdos.

Last post by mohsinj677 « Mon Sep 02, 2013 6:43 am
Replies: 4
by shyam » Thu Aug 22, 2013 10:49 am

4 Replies

3741 Views

Last post by mohsinj677
Mon Sep 02, 2013 6:43 am
Question about OPTIC file

Last post by admin « Fri Aug 30, 2013 12:59 pm
Replies: 1
by hpaudel » Thu Aug 29, 2013 6:48 pm

1 Replies

2468 Views

Last post by admin
Fri Aug 30, 2013 12:59 pm
PDOS gap states not appearing

Last post by conn.orourke « Thu Aug 29, 2013 12:47 pm
Replies: 2
by conn.orourke » Sat Aug 24, 2013 12:32 pm

2 Replies

2393 Views

Last post by conn.orourke
Thu Aug 29, 2013 12:47 pm

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