Using VASP

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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

4304 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

6254 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

4455 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

2461 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

3368 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

2766 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

2193 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

3088 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

3579 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

3283 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

1709 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

2038 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

5260 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

1857 Views

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

Last post by ashima29 « Fri Dec 22, 2017 10:12 am
Replies: 2
by ashima29 » Thu Nov 02, 2017 8:05 am

2 Replies

5362 Views

Last post by ashima29
Fri Dec 22, 2017 10:12 am
Frequency Dependent Dielectric Tensor

Last post by admin « Thu Dec 14, 2017 2:50 pm
Replies: 1
by dscullion12 » Wed Dec 13, 2017 7:14 pm

1 Replies

2314 Views

Last post by admin
Thu Dec 14, 2017 2:50 pm
higher energy orbitals in the DOSCAR?

Last post by call_me_Al « Tue Nov 28, 2017 6:30 pm
Replies: 1
by call_me_Al » Mon Jul 24, 2017 8:33 pm

1 Replies

2127 Views

Last post by call_me_Al
Tue Nov 28, 2017 6:30 pm
Ce_3 Potential doesn't have the f-orbital charge

Last post by admin « Tue Nov 21, 2017 11:33 am
Replies: 1
by huan0001 » Mon Nov 20, 2017 3:37 pm

1 Replies

3798 Views

Last post by admin
Tue Nov 21, 2017 11:33 am
Different results with the same input of energy calculation

Last post by mhl980 « Mon Nov 13, 2017 2:56 pm
Replies: 1
by mhl980 » Mon Nov 13, 2017 8:49 am

1 Replies

2186 Views

Last post by mhl980
Mon Nov 13, 2017 2:56 pm
Transition State Search through CI-NEB

Last post by seemagautam « Tue Oct 31, 2017 5:25 am
Replies: 2
by seemagautam » Tue Oct 24, 2017 10:26 am

2 Replies

5443 Views

Last post by seemagautam
Tue Oct 31, 2017 5:25 am

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