Using VASP

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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

2721 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

2144 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

3011 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

3532 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

3219 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

1681 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

2005 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

5128 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

1819 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

5255 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

2277 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

2087 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

3749 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

2144 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

5366 Views

Last post by seemagautam
Tue Oct 31, 2017 5:25 am
How to access VASP on the web

Last post by timur « Mon Oct 23, 2017 9:50 pm

by timur » Mon Oct 23, 2017 9:50 pm

0 Replies

3261 Views

Last post by timur
Mon Oct 23, 2017 9:50 pm
d-band center calculation

Last post by alex « Wed Oct 18, 2017 4:03 pm
Replies: 1
by mdhossain » Tue Oct 17, 2017 12:56 pm

1 Replies

3110 Views

Last post by alex
Wed Oct 18, 2017 4:03 pm
Limit the energy range in BSE calculation

Last post by admin « Thu Sep 28, 2017 10:48 am
Replies: 1
by z9wang » Tue Sep 26, 2017 7:56 am

1 Replies

2031 Views

Last post by admin
Thu Sep 28, 2017 10:48 am
damped MD; temperature fluctuations

Last post by admin « Tue Sep 26, 2017 12:45 pm
Replies: 1
by anindya2710 » Sun Sep 24, 2017 8:19 pm

1 Replies

1975 Views

Last post by admin
Tue Sep 26, 2017 12:45 pm
Energy is not converged with HSE06 under polarized-system

Last post by alex « Tue Sep 26, 2017 11:34 am
Replies: 5
by VASP001 » Mon Sep 11, 2017 4:30 am

5 Replies

3443 Views

Last post by alex
Tue Sep 26, 2017 11:34 am

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