Using VASP

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LDAU and LSORBIT

Last post by Neutrino « Mon May 11, 2015 3:30 pm
Replies: 2
by leegeunsik » Sun May 10, 2015 5:23 pm

2 Replies

2932 Views

Last post by Neutrino
Mon May 11, 2015 3:30 pm
Dipole transition matrix elements from LOPTICS

Last post by 5-1669 « Tue Apr 28, 2015 7:03 am
Replies: 2
by ssharifz » Wed Jun 04, 2014 9:23 pm

2 Replies

6109 Views

Last post by 5-1669
Tue Apr 28, 2015 7:03 am
BLYP functional

Last post by Neutrino « Tue Apr 28, 2015 2:57 am
Replies: 9
by Neutrino » Thu Mar 05, 2015 4:47 am

9 Replies

9022 Views

Last post by Neutrino
Tue Apr 28, 2015 2:57 am
Converging defect supercells containing Europium 3+

Last post by mbkumar « Wed Apr 22, 2015 5:57 pm
Replies: 4
by mbkumar » Mon Apr 20, 2015 8:27 pm

4 Replies

5220 Views

Last post by mbkumar
Wed Apr 22, 2015 5:57 pm
PROCAR entries

Last post by admin « Mon Apr 20, 2015 12:24 pm
Replies: 1
by alpha » Mon Apr 13, 2015 7:55 pm

1 Replies

2615 Views

Last post by admin
Mon Apr 20, 2015 12:24 pm
How to Use HSE method??????

Last post by ANJI BABU « Sun Apr 19, 2015 9:41 pm
Replies: 5
by ANJI BABU » Tue Mar 10, 2015 1:21 pm

5 Replies

5264 Views

Last post by ANJI BABU
Sun Apr 19, 2015 9:41 pm
Ground state energy in GW calculation

Last post by vaspGG « Fri Apr 17, 2015 8:46 am
Replies: 2
by vaspGG » Fri Apr 03, 2015 9:44 am

2 Replies

2954 Views

Last post by vaspGG
Fri Apr 17, 2015 8:46 am
self consistent c parameter for MBJ

Last post by psriv « Fri Apr 17, 2015 5:58 am
Replies: 2
by psriv » Wed Mar 04, 2015 9:34 am

2 Replies

7785 Views

Last post by psriv
Fri Apr 17, 2015 5:58 am
Hybrid functional trouble

Last post by ALarsen « Thu Apr 16, 2015 11:26 am
Replies: 2
by ALarsen » Wed Apr 15, 2015 3:53 pm

2 Replies

3589 Views

Last post by ALarsen
Thu Apr 16, 2015 11:26 am
Polarization quanta in Berry phase calculations

Last post by huantd « Fri Apr 10, 2015 4:35 pm
Replies: 2
by huantd » Tue Apr 07, 2015 12:30 pm

2 Replies

4199 Views

Last post by huantd
Fri Apr 10, 2015 4:35 pm
Applying an external magnetic field

Last post by admin « Wed Apr 08, 2015 3:27 pm
Replies: 1
by szvasp » Tue Apr 07, 2015 1:11 pm

1 Replies

3735 Views

Last post by admin
Wed Apr 08, 2015 3:27 pm
Polarisation of graphene with berry phase

Last post by Infant « Mon Apr 06, 2015 6:31 am
Replies: 1
by spaz » Thu Sep 11, 2014 11:11 pm

1 Replies

2765 Views

Last post by Infant
Mon Apr 06, 2015 6:31 am
GW on Noncollinear calculation

Last post by admin « Thu Apr 02, 2015 12:23 pm
Replies: 1
by marsoner » Tue Mar 24, 2015 5:08 pm

1 Replies

2761 Views

Last post by admin
Thu Apr 02, 2015 12:23 pm
Infra-red spectra from MD

Last post by admin « Wed Apr 01, 2015 1:19 pm
Replies: 3
by alex » Fri Mar 27, 2015 2:11 pm

3 Replies

3846 Views

Last post by admin
Wed Apr 01, 2015 1:19 pm
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

2673 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

4237 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

4841 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

5391 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

4351 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

3334 Views

Last post by alex
Tue Mar 10, 2015 2:10 pm

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