Using VASP

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Forces of previously relaxed geometry, should they be zero?

Last post by hosfa « Sat May 17, 2014 9:53 am
Replies: 2
by hosfa » Mon May 05, 2014 9:17 am

2 Replies

1242 Views

Last post by hosfa
Sat May 17, 2014 9:53 am
Convert physical quantity defined on the real fine grid to the reciprocal grid (GRIDC%RC)

Last post by admin « Thu May 15, 2014 2:48 pm

by admin » Thu May 15, 2014 2:48 pm

0 Replies

858 Views

Last post by admin
Thu May 15, 2014 2:48 pm
Elastic constants for Tetragonal, Orthorombic and Rhomdohedra structure

Last post by admin « Wed May 14, 2014 2:01 pm
Replies: 1
by BERNA AKGENC » Tue May 13, 2014 4:37 pm

1 Replies

1544 Views

Last post by admin
Wed May 14, 2014 2:01 pm
Potentials written in LOCPOT file

Last post by mm05b028 « Mon May 12, 2014 3:15 am
Replies: 2
by mm05b028 » Wed May 07, 2014 5:58 pm

2 Replies

1613 Views

Last post by mm05b028
Mon May 12, 2014 3:15 am
DFT-D2 C6 parameter for Iridium

Last post by bpburton « Fri May 09, 2014 7:59 pm
Replies: 1
by Agalya » Wed Apr 16, 2014 9:52 am

1 Replies

2011 Views

Last post by bpburton
Fri May 09, 2014 7:59 pm
PARCHG with spin-orbit coupling

Last post by admin « Fri May 09, 2014 1:34 pm
Replies: 1
by nwan » Wed May 07, 2014 7:45 am

1 Replies

1712 Views

Last post by admin
Fri May 09, 2014 1:34 pm
Imaginary frequency

Last post by freshwind « Tue May 06, 2014 12:31 pm
Replies: 18
by mwchang » Tue Apr 16, 2013 3:38 pm
1

2
18 Replies

12824 Views

Last post by freshwind
Tue May 06, 2014 12:31 pm
LEPSILON for graphene

Last post by naidu « Mon May 05, 2014 6:04 am
Replies: 3
by giacomo giorgi » Mon Apr 15, 2013 10:10 am

3 Replies

1714 Views

Last post by naidu
Mon May 05, 2014 6:04 am
Berry Phase--what is the meaning of "*c" for BP term, and should it be zero?

Last post by admin « Wed Apr 30, 2014 12:35 pm
Replies: 1
by kcousins » Mon Apr 28, 2014 6:04 pm

1 Replies

1046 Views

Last post by admin
Wed Apr 30, 2014 12:35 pm
Create trajectory from Optimization steps

Last post by lukasz.rzeznik « Wed Apr 30, 2014 6:57 am
Replies: 1
by an5989 » Tue Apr 29, 2014 6:08 pm

1 Replies

1113 Views

Last post by lukasz.rzeznik
Wed Apr 30, 2014 6:57 am
Reducen mass in frequency calculation

Last post by alex « Wed Apr 23, 2014 12:12 pm
Replies: 1
by revillalopez » Tue Apr 15, 2014 3:24 pm

1 Replies

1021 Views

Last post by alex
Wed Apr 23, 2014 12:12 pm
Regarding TS calculations

Last post by alex « Wed Apr 23, 2014 12:11 pm
Replies: 1
by konda.physics@gmail.com » Sat Apr 19, 2014 1:41 pm

1 Replies

1390 Views

Last post by alex
Wed Apr 23, 2014 12:11 pm
Elastic constant measurement by energy with spin polarization

Last post by admin « Wed Apr 23, 2014 9:09 am
Replies: 1
by terencelz » Mon Apr 14, 2014 2:45 am

1 Replies

1567 Views

Last post by admin
Wed Apr 23, 2014 9:09 am
Rearrange atom coordinates after calculation

Last post by terencelz « Thu Apr 17, 2014 3:35 pm
Replies: 1
by thierno » Tue Apr 15, 2014 2:19 am

1 Replies

1083 Views

Last post by terencelz
Thu Apr 17, 2014 3:35 pm
VASP with BoltzTraP

Last post by szpunarb « Thu Apr 10, 2014 8:28 pm
Replies: 23
by goja25 » Wed Jul 06, 2011 11:38 pm
1

2
23 Replies

27247 Views

Last post by szpunarb
Thu Apr 10, 2014 8:28 pm
PSMAXN error with larger ENMAX?

Last post by nsolomat « Thu Apr 03, 2014 10:57 pm
Replies: 2
by nsolomat » Thu Mar 06, 2014 12:28 am

2 Replies

2221 Views

Last post by nsolomat
Thu Apr 03, 2014 10:57 pm
cohesive energy of Silicon

Last post by Zary « Mon Mar 31, 2014 12:16 pm
Replies: 5
by farzaneh » Tue Sep 07, 2010 7:11 am

5 Replies

7252 Views

Last post by Zary
Mon Mar 31, 2014 12:16 pm
Set Electronic Temperature

Last post by paulfons « Thu Mar 20, 2014 9:10 am
Replies: 2
by robsimps » Fri Feb 14, 2014 9:27 pm

2 Replies

2448 Views

Last post by paulfons
Thu Mar 20, 2014 9:10 am
vdW-dF Change parameters?

Last post by kelum « Tue Mar 11, 2014 1:56 pm
Replies: 1
by novoselov » Sat Mar 08, 2014 10:57 pm

1 Replies

1179 Views

Last post by kelum
Tue Mar 11, 2014 1:56 pm
Very strong oscillation during convergence

Last post by tilak « Sun Mar 09, 2014 1:34 pm
Replies: 1
by tilak » Fri Feb 21, 2014 8:12 am

1 Replies

1428 Views

Last post by tilak
Sun Mar 09, 2014 1:34 pm

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