Using VASP

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How to compute atom dipole moment?

Last post by jugantaroy « Mon Jul 30, 2018 2:19 am
Replies: 2
by jugantaroy » Wed Jul 25, 2018 8:43 pm

2 Replies

2633 Views

Last post by jugantaroy
Mon Jul 30, 2018 2:19 am
NC-PAW potentials

Last post by admin « Mon Jul 23, 2018 9:46 am
Replies: 1
by wxiaom86 » Mon Jun 25, 2018 4:00 pm

1 Replies

2413 Views

Last post by admin
Mon Jul 23, 2018 9:46 am
GW calculations one k point at a time?

Last post by admin « Mon Jul 23, 2018 9:37 am
Replies: 1
by wxiaom86 » Fri Jul 13, 2018 1:53 am

1 Replies

2303 Views

Last post by admin
Mon Jul 23, 2018 9:37 am
wrong order of eigenvalues with GW

Last post by wxiaom86 « Thu Jul 19, 2018 7:31 pm
Replies: 2
by wxiaom86 » Sat Jul 14, 2018 11:41 pm

2 Replies

2721 Views

Last post by wxiaom86
Thu Jul 19, 2018 7:31 pm
ENCUT AND KPOINTS questions

Last post by admin « Wed Jul 18, 2018 2:24 pm
Replies: 1
by ufo991 » Wed Apr 18, 2018 5:27 am

1 Replies

3012 Views

Last post by admin
Wed Jul 18, 2018 2:24 pm
Units for optical matrix elements in WAVEDERF

Last post by tomasz.w « Tue Jun 19, 2018 4:04 pm
Replies: 1
by rubel » Sun Mar 18, 2018 5:32 pm

1 Replies

3540 Views

Last post by tomasz.w
Tue Jun 19, 2018 4:04 pm
charge density difference

Last post by biswajit@ball « Thu May 17, 2018 8:04 pm
Replies: 2
by biswajit@ball » Tue May 15, 2018 11:57 am

2 Replies

4230 Views

Last post by biswajit@ball
Thu May 17, 2018 8:04 pm
DIPOL for Berry phase calculation

Last post by rubel « Wed May 02, 2018 5:35 pm
Replies: 6
by wxiaom86 » Wed Mar 21, 2018 1:32 am

6 Replies

6150 Views

Last post by rubel
Wed May 02, 2018 5:35 pm
H diffusion pathway using NEB and CI-NEB

Last post by Kester « Wed Apr 25, 2018 11:50 am
Replies: 1
by anilboda » Fri Nov 10, 2017 5:54 am

1 Replies

4419 Views

Last post by Kester
Wed Apr 25, 2018 11:50 am
PARCHG file

Last post by IBRAHIM « Wed Apr 18, 2018 2:01 pm
Replies: 2
by IBRAHIM » Mon Mar 26, 2018 2:00 pm

2 Replies

2419 Views

Last post by IBRAHIM
Wed Apr 18, 2018 2:01 pm
The ionic coordinates in XDATCAR is wrapped or unwrapped?

Last post by suen « Fri Mar 30, 2018 10:38 am
Replies: 3
by suen » Fri Mar 23, 2018 1:15 pm

3 Replies

3321 Views

Last post by suen
Fri Mar 30, 2018 10:38 am
formation energy and cohesive energy

Last post by tfrankcombe « Thu Mar 29, 2018 5:34 am
Replies: 2
by IBRAHIM » Fri Feb 09, 2018 10:56 am

2 Replies

2738 Views

Last post by tfrankcombe
Thu Mar 29, 2018 5:34 am
NUPDOWN tag in vasp for heterostructures?

Last post by admin « Wed Mar 14, 2018 4:09 pm
Replies: 1
by ashima29 » Tue Jan 16, 2018 12:26 pm

1 Replies

2162 Views

Last post by admin
Wed Mar 14, 2018 4:09 pm
spin-orbit interaction

Last post by stesch « Fri Mar 09, 2018 5:55 pm
Replies: 2
by tak10 » Mon Jan 15, 2018 8:05 am

2 Replies

3031 Views

Last post by stesch
Fri Mar 09, 2018 5:55 pm
The Problem with running vtotav.f script

Last post by admin « Mon Mar 05, 2018 3:31 pm
Replies: 1
by suleechem » Thu Nov 23, 2017 7:09 am

1 Replies

3547 Views

Last post by admin
Mon Mar 05, 2018 3:31 pm
How to calculate the parity of a particular band?

Last post by sandeep.kumar « Wed Feb 21, 2018 7:32 am
Replies: 2
by sandeep.kumar » Fri Feb 02, 2018 5:22 am

2 Replies

3236 Views

Last post by sandeep.kumar
Wed Feb 21, 2018 7:32 am
line missing in fock.F?

Last post by wxiaom86 « Mon Feb 19, 2018 3:37 pm
Replies: 1
by wxiaom86 » Mon Feb 19, 2018 5:46 am

1 Replies

1689 Views

Last post by wxiaom86
Mon Feb 19, 2018 3:37 pm
Special hydrogen pseudopotential for passivation

Last post by admin « Fri Feb 02, 2018 11:00 am
Replies: 1
by bxm » Thu Feb 01, 2018 11:32 pm

1 Replies

2013 Views

Last post by admin
Fri Feb 02, 2018 11:00 am
Hybrid functionals with ISMEAR=-2

Last post by IBRAHIM « Wed Jan 24, 2018 9:55 am
Replies: 5
by IBRAHIM » Sun Dec 24, 2017 7:50 pm

5 Replies

5148 Views

Last post by IBRAHIM
Wed Jan 24, 2018 9:55 am
band symmetries

Last post by admin « Fri Jan 19, 2018 1:00 pm
Replies: 1
by maxmarkov » Sat Jan 13, 2018 7:55 pm

1 Replies

1837 Views

Last post by admin
Fri Jan 19, 2018 1:00 pm

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