Using VASP

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negative value in PARCHG with LSORBIT=.TRUE.

Last post by Infant « Wed Jan 28, 2015 1:25 pm
Replies: 2
by Infant » Tue Jan 27, 2015 8:25 am

2 Replies

2969 Views

Last post by Infant
Wed Jan 28, 2015 1:25 pm
Density of electronic states within MP2

Last post by Vahid Askarpour « Mon Jan 26, 2015 11:01 pm
Replies: 3
by Vahid Askarpour » Tue Jan 20, 2015 12:31 pm

3 Replies

1777 Views

Last post by Vahid Askarpour
Mon Jan 26, 2015 11:01 pm
VACF using p4vasp problem

Last post by bandri « Thu Jan 22, 2015 11:09 am
Replies: 4
by bandri » Tue Jan 20, 2015 9:32 am

4 Replies

3160 Views

Last post by bandri
Thu Jan 22, 2015 11:09 am
bond formation and breaking in VASP

Last post by psriv « Thu Jan 22, 2015 1:06 am
Replies: 2
by psriv » Wed Jan 21, 2015 9:48 am

2 Replies

1656 Views

Last post by psriv
Thu Jan 22, 2015 1:06 am
Pressure within self-consistent HSE

Last post by Vahid Askarpour « Wed Jan 21, 2015 1:48 pm
Replies: 1
by Vahid Askarpour » Sat Jan 17, 2015 11:40 pm

1 Replies

1371 Views

Last post by Vahid Askarpour
Wed Jan 21, 2015 1:48 pm
Kerr rotation spectrum

Last post by admin « Wed Jan 21, 2015 11:24 am
Replies: 3
by MarkusMeinert » Wed Jan 14, 2015 4:18 pm

3 Replies

1699 Views

Last post by admin
Wed Jan 21, 2015 11:24 am
Velocity autocorrelation function from vasprun.xml

Last post by bandri « Tue Jan 13, 2015 1:55 pm
Replies: 2
by bandri » Mon Jan 12, 2015 1:27 pm

2 Replies

2272 Views

Last post by bandri
Tue Jan 13, 2015 1:55 pm
Conduction band charge density calculation

Last post by admin « Fri Jan 09, 2015 1:12 pm
Replies: 1
by rksb_physics » Thu Jan 01, 2015 12:27 pm

1 Replies

1544 Views

Last post by admin
Fri Jan 09, 2015 1:12 pm
Velocities output by every MD step

Last post by admin « Fri Jan 09, 2015 12:09 pm
Replies: 1
by bandri » Sat Dec 27, 2014 9:58 am

1 Replies

1332 Views

Last post by admin
Fri Jan 09, 2015 12:09 pm
The band structure of WS2 monolayer

Last post by SoonHo « Fri Dec 19, 2014 4:02 pm
Replies: 2
by SoonHo » Fri Dec 19, 2014 4:09 am

2 Replies

1678 Views

Last post by SoonHo
Fri Dec 19, 2014 4:02 pm
What is the convergence criteria for ISIF=7

Last post by admin « Thu Dec 18, 2014 2:11 pm
Replies: 1
by zhu » Sun Nov 02, 2014 3:20 pm

1 Replies

1495 Views

Last post by admin
Thu Dec 18, 2014 2:11 pm
surface energycalculation

Last post by Neutrino « Wed Dec 17, 2014 5:26 pm
Replies: 1
by ccccc » Wed Dec 17, 2014 2:34 pm

1 Replies

1254 Views

Last post by Neutrino
Wed Dec 17, 2014 5:26 pm
question about DOS in noncollinear calculations

Last post by Neutrino « Wed Dec 17, 2014 4:17 am
Replies: 2
by Neutrino » Fri Sep 05, 2014 10:00 pm

2 Replies

1366 Views

Last post by Neutrino
Wed Dec 17, 2014 4:17 am
Energy of a gas molecule like H2

Last post by admin « Tue Dec 16, 2014 10:31 am
Replies: 1
by amardeeppathak » Mon Dec 15, 2014 9:16 pm

1 Replies

2626 Views

Last post by admin
Tue Dec 16, 2014 10:31 am
Divergence of nonself-consistent HSE06 calculations

Last post by zzhlax « Fri Dec 05, 2014 11:03 am
Replies: 4
by zzhlax » Wed Dec 03, 2014 1:08 pm

4 Replies

2583 Views

Last post by zzhlax
Fri Dec 05, 2014 11:03 am
VCAIMAGES

Last post by admin « Thu Dec 04, 2014 3:41 pm

by admin » Thu Dec 04, 2014 3:41 pm

0 Replies

1496 Views

Last post by admin
Thu Dec 04, 2014 3:41 pm
GGA+U + vdw

Last post by admin « Tue Dec 02, 2014 3:43 pm
Replies: 1
by Eduard » Thu Nov 27, 2014 3:23 pm

1 Replies

1369 Views

Last post by admin
Tue Dec 02, 2014 3:43 pm
Linear response calculation of U?

Last post by xamnidar « Tue Dec 02, 2014 1:02 am
Replies: 5
by xamnidar » Wed Nov 19, 2014 11:21 pm

5 Replies

19738 Views

Last post by xamnidar
Tue Dec 02, 2014 1:02 am
Initial magnetic moment

Last post by Leny « Thu Nov 27, 2014 6:18 pm
Replies: 4
by Leny » Wed Nov 26, 2014 1:32 am

4 Replies

3653 Views

Last post by Leny
Thu Nov 27, 2014 6:18 pm
How to get the energy of individual atoms in MD simulations

Last post by admin « Thu Nov 27, 2014 12:32 pm
Replies: 3
by fanghz » Tue Nov 25, 2014 11:08 pm

3 Replies

1614 Views

Last post by admin
Thu Nov 27, 2014 12:32 pm

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