Using VASP

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CHECK_OCCUPATIONS: ERROR, system is not insulating.

Last post by alex « Mon Feb 23, 2015 10:02 am
Replies: 1
by luke419 » Fri Feb 20, 2015 12:00 pm

1 Replies

4007 Views

Last post by alex
Mon Feb 23, 2015 10:02 am
ISMEAR results in different spin magnetic moments

Last post by admin « Mon Feb 16, 2015 9:05 am
Replies: 1
by leegeunsik » Fri Feb 13, 2015 2:26 am

1 Replies

3683 Views

Last post by admin
Mon Feb 16, 2015 9:05 am
Constrained MD using andersen thermostat

Last post by admin « Wed Feb 11, 2015 10:45 am
Replies: 1
by sutapa.dutta » Wed Feb 11, 2015 9:38 am

1 Replies

2764 Views

Last post by admin
Wed Feb 11, 2015 10:45 am
liquid Beryllium at high temperatures

Last post by admin « Wed Feb 04, 2015 12:35 pm
Replies: 1
by comorado » Tue Feb 03, 2015 5:52 am

1 Replies

2559 Views

Last post by admin
Wed Feb 04, 2015 12:35 pm
NPAR setting

Last post by Vahid Askarpour « Sun Feb 01, 2015 11:03 pm
Replies: 2
by ccccc » Thu Jan 29, 2015 12:01 pm

2 Replies

4611 Views

Last post by Vahid Askarpour
Sun Feb 01, 2015 11:03 pm
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

5018 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

3790 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

5809 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

3424 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

2758 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

3995 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

4205 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

3036 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

2940 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

3521 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

3079 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

2610 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

3050 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

4233 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

5124 Views

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

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