Using VASP

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How to calculate ΔGa for absorbed species

Last post by alex « Fri Mar 27, 2015 2:06 pm
Replies: 1
by ANJI BABU » Fri Mar 13, 2015 1:32 pm

1 Replies

2925 Views

Last post by alex
Fri Mar 27, 2015 2:06 pm
NPAR

Last post by alex « Thu Mar 26, 2015 10:36 am
Replies: 5
by nkwem » Thu Mar 19, 2015 3:12 pm

5 Replies

4804 Views

Last post by alex
Thu Mar 26, 2015 10:36 am
"Hybrid functionals HSE etc." & "plus U" methods..

Last post by ChK « Sun Mar 15, 2015 7:03 pm
Replies: 2
by Infant » Mon Feb 16, 2015 2:53 am

2 Replies

5294 Views

Last post by ChK
Sun Mar 15, 2015 7:03 pm
How to calculate core binding energy shifts between material

Last post by ehermes « Thu Mar 12, 2015 9:53 pm
Replies: 1
by ehermes » Fri Mar 06, 2015 6:31 pm

1 Replies

5749 Views

Last post by ehermes
Thu Mar 12, 2015 9:53 pm
VASP symmetry in piezo-electric tensor

Last post by hipertrofia « Thu Mar 12, 2015 11:05 am
Replies: 3
by maartendft » Tue Mar 03, 2015 1:33 am

3 Replies

4837 Views

Last post by hipertrofia
Thu Mar 12, 2015 11:05 am
significant increase in cpu times during MD

Last post by alex « Tue Mar 10, 2015 2:10 pm
Replies: 3
by 5-903 » Fri Mar 06, 2015 5:34 pm

3 Replies

3725 Views

Last post by alex
Tue Mar 10, 2015 2:10 pm
Nose thermostat total energy is rising

Last post by admin « Fri Mar 06, 2015 12:34 pm
Replies: 5
by comorado » Thu Feb 26, 2015 12:08 am

5 Replies

6236 Views

Last post by admin
Fri Mar 06, 2015 12:34 pm
total drift calculation

Last post by Danny « Fri Mar 06, 2015 11:56 am
Replies: 4
by Danny » Fri Feb 27, 2015 1:43 pm

4 Replies

10160 Views

Last post by Danny
Fri Mar 06, 2015 11:56 am
How to Use Phonopy???

Last post by admin « Mon Mar 02, 2015 1:17 pm
Replies: 1
by ANJI BABU » Mon Mar 02, 2015 11:59 am

1 Replies

3224 Views

Last post by admin
Mon Mar 02, 2015 1:17 pm
the maximum character-length in each line

Last post by admin « Fri Feb 27, 2015 2:38 pm
Replies: 1
by luke419 » Fri Feb 27, 2015 1:22 pm

1 Replies

2643 Views

Last post by admin
Fri Feb 27, 2015 2:38 pm
How to assign partial occupancy in POSCAR

Last post by admin « Fri Feb 27, 2015 10:04 am
Replies: 1
by Khaqan Shati » Fri Feb 27, 2015 5:38 am

1 Replies

6147 Views

Last post by admin
Fri Feb 27, 2015 10:04 am
Effect of smearing method on band gap

Last post by Neutrino « Thu Feb 26, 2015 12:53 am
Replies: 1
by Neutrino » Wed Feb 25, 2015 12:20 am

1 Replies

5661 Views

Last post by Neutrino
Thu Feb 26, 2015 12:53 am
Ab - initio MD

Last post by admin « Wed Feb 25, 2015 10:36 am
Replies: 1
by karthik1124 » Tue Feb 24, 2015 10:59 pm

1 Replies

3127 Views

Last post by admin
Wed Feb 25, 2015 10:36 am
VCA in VASP 5.3.5

Last post by admin « Wed Feb 25, 2015 10:17 am
Replies: 1
by tsmidt » Wed Feb 25, 2015 4:15 am

1 Replies

3538 Views

Last post by admin
Wed Feb 25, 2015 10:17 am
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

3965 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

3624 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

2701 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

2515 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

4518 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

4905 Views

Last post by Infant
Wed Jan 28, 2015 1:25 pm

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