Using VASP

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IBRION=5 : from Hessian matrix to phonon dispersion; how?

Last post by Danny « Tue May 04, 2010 12:47 pm
Replies: 7
by lahaye » Thu Aug 03, 2006 6:13 am

7 Replies

12957 Views

Last post by Danny
Tue May 04, 2010 12:47 pm
How to improve parallelised calculation ?

Last post by vasp16888 « Mon May 03, 2010 11:10 pm
Replies: 12
by vasp16888 » Sun Apr 25, 2010 8:41 pm

12 Replies

10372 Views

Last post by vasp16888
Mon May 03, 2010 11:10 pm
Phonon Dispersion Problem

Last post by forsdan « Mon May 03, 2010 5:06 pm
Replies: 2
by w008egs » Sun May 02, 2010 7:44 pm

2 Replies

6634 Views

Last post by forsdan
Mon May 03, 2010 5:06 pm
Monoclinic cell parameters optimisation

Last post by naidu « Mon May 03, 2010 2:00 pm
Replies: 2
by naidu » Thu Apr 22, 2010 10:53 am

2 Replies

3676 Views

Last post by naidu
Mon May 03, 2010 2:00 pm
Differences in the Magnetic Moments of PAW_GGA and GGA

Last post by forsdan « Sun May 02, 2010 6:34 pm
Replies: 1
by gferguson » Wed Apr 28, 2010 2:22 pm

1 Replies

3401 Views

Last post by forsdan
Sun May 02, 2010 6:34 pm
antiferromagnetic and ferrimagnetic

Last post by forsdan « Sun May 02, 2010 5:29 pm
Replies: 1
by k-oikawa » Tue Apr 27, 2010 2:02 am

1 Replies

3874 Views

Last post by forsdan
Sun May 02, 2010 5:29 pm
Setting RWIGS

Last post by bp249507 « Thu Apr 29, 2010 5:12 am
Replies: 4
by binayprasai » Sat Apr 24, 2010 5:33 pm

4 Replies

5009 Views

Last post by bp249507
Thu Apr 29, 2010 5:12 am
psdopotential for hybrid functional and revised PBE

Last post by KurtG « Wed Apr 28, 2010 1:48 am
Replies: 2
by KurtG » Tue Apr 27, 2010 9:12 am

2 Replies

4220 Views

Last post by KurtG
Wed Apr 28, 2010 1:48 am
PAW-LDA Yb potential file

Last post by Danny « Tue Apr 27, 2010 2:25 pm
Replies: 1
by Danny » Tue Apr 27, 2010 1:27 pm

1 Replies

3278 Views

Last post by Danny
Tue Apr 27, 2010 2:25 pm
Visualize VASP output files

Last post by Danny « Tue Apr 27, 2010 1:29 pm
Replies: 1
by Rayan » Sun Apr 25, 2010 2:55 pm

1 Replies

4619 Views

Last post by Danny
Tue Apr 27, 2010 1:29 pm
Temperature during molecular dynamics

Last post by neo « Sun Apr 25, 2010 5:02 pm
Replies: 2
by neo » Sun Apr 25, 2010 11:14 am

2 Replies

6986 Views

Last post by neo
Sun Apr 25, 2010 5:02 pm
Using AM05 calculate the bandstructure facing the questions?

Last post by forsdan « Sat Apr 24, 2010 8:43 pm
Replies: 4
by VASP001 » Tue Apr 13, 2010 2:07 am

4 Replies

5181 Views

Last post by forsdan
Sat Apr 24, 2010 8:43 pm
How to calculate ionization potential and electron affinity?

Last post by tlchan « Thu Apr 22, 2010 1:35 pm
Replies: 1
by YunLi » Thu Apr 22, 2010 4:37 am

1 Replies

5579 Views

Last post by tlchan
Thu Apr 22, 2010 1:35 pm
How to set the RWIGS tag in INCAR??

Last post by amul1umt « Wed Apr 21, 2010 8:30 pm
Replies: 2
by wfei » Thu Apr 20, 2006 1:26 pm

2 Replies

4311 Views

Last post by amul1umt
Wed Apr 21, 2010 8:30 pm
DOS/PDOS stuck at "Maximum index for non-local projection operator"

Last post by bkappes « Wed Apr 21, 2010 4:12 pm
Replies: 1
by bkappes » Mon Apr 19, 2010 2:28 pm

1 Replies

3648 Views

Last post by bkappes
Wed Apr 21, 2010 4:12 pm
projected bands

Last post by giacomo giorgi « Wed Apr 21, 2010 12:04 pm
Replies: 9
by giacomo giorgi » Wed Apr 14, 2010 3:21 pm

9 Replies

10263 Views

Last post by giacomo giorgi
Wed Apr 21, 2010 12:04 pm
Structural optimisation of CNT (13,0)

Last post by mikeb86 « Wed Apr 21, 2010 10:12 am
Replies: 3
by mikeb86 » Thu Apr 15, 2010 10:06 am

3 Replies

5017 Views

Last post by mikeb86
Wed Apr 21, 2010 10:12 am
LDA+U, Spin-Orbit Coupling and Orbital Moment

Last post by boris « Tue Apr 20, 2010 5:38 pm
Replies: 6
by boris » Fri Apr 16, 2010 12:55 pm

6 Replies

8959 Views

Last post by boris
Tue Apr 20, 2010 5:38 pm
anti-ferromagnetism

Last post by apple « Sat Apr 17, 2010 5:44 pm
Replies: 2
by apple » Sat Apr 17, 2010 2:59 pm

2 Replies

5188 Views

Last post by apple
Sat Apr 17, 2010 5:44 pm
DIPOLE MOMENT for a vacuum molecule

Last post by Eduard « Thu Apr 15, 2010 10:16 am
Replies: 1
by Eduard » Fri Dec 18, 2009 4:12 pm

1 Replies

5695 Views

Last post by Eduard
Thu Apr 15, 2010 10:16 am

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