Using VASP

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SOC and PROCAR

Last post by rpf « Fri May 23, 2014 10:54 am
Replies: 2
by giacomo giorgi » Sat Aug 17, 2013 9:03 am

2 Replies

3622 Views

Last post by rpf
Fri May 23, 2014 10:54 am
graphene structure

Last post by hosfa « Sat May 17, 2014 10:46 am
Replies: 2
by taharvasp » Wed May 07, 2014 7:27 pm

2 Replies

3972 Views

Last post by hosfa
Sat May 17, 2014 10:46 am
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

2840 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

2072 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

3084 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

3396 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

3448 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

3288 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

24823 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

3545 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

2687 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

2694 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

2502 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

3196 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

3117 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

2563 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

38950 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

4565 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

10279 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

4775 Views

Last post by paulfons
Thu Mar 20, 2014 9:10 am

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