Using VASP

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Positive "free energy" in OUTCAR

Last post by Borninger « Mon Jul 21, 2008 2:27 pm
Replies: 10
by Borninger » Tue Jul 15, 2008 3:11 pm

10 Replies

8112 Views

Last post by Borninger
Mon Jul 21, 2008 2:27 pm
Units in CONTCAR

Last post by admin « Thu Jul 17, 2008 5:05 pm
Replies: 3
by pmignon » Tue Jul 15, 2008 2:27 pm

3 Replies

2996 Views

Last post by admin
Thu Jul 17, 2008 5:05 pm
core level shift (XPS spectra) & electrostatic potential at core question

Last post by jhegedus « Wed Jul 16, 2008 6:38 pm
Replies: 2
by jhegedus » Wed Jul 16, 2008 1:06 am

2 Replies

5682 Views

Last post by jhegedus
Wed Jul 16, 2008 6:38 pm
How should I make a POSCAR file using NEB?

Last post by admin « Wed Jul 16, 2008 4:37 pm
Replies: 3
by matylove » Tue Jul 15, 2008 11:54 am

3 Replies

3163 Views

Last post by admin
Wed Jul 16, 2008 4:37 pm
cell volume

Last post by chemical « Wed Jul 16, 2008 1:11 am
Replies: 4
by chemical » Tue Jul 15, 2008 4:47 am

4 Replies

2836 Views

Last post by chemical
Wed Jul 16, 2008 1:11 am
Magnetic moment in an antiferromagnet

Last post by forsdan « Tue Jul 15, 2008 7:35 pm
Replies: 1
by prasen » Tue Jul 15, 2008 7:18 pm

1 Replies

2153 Views

Last post by forsdan
Tue Jul 15, 2008 7:35 pm
Berry phase error

Last post by admin « Tue Jul 15, 2008 1:54 pm
Replies: 1
by brsahu » Tue Jul 15, 2008 2:03 am

1 Replies

2774 Views

Last post by admin
Tue Jul 15, 2008 1:54 pm
Gama-Fe

Last post by rprasad « Mon Jul 14, 2008 4:00 pm
Replies: 4
by rprasad » Tue Jul 08, 2008 9:55 am

4 Replies

2405 Views

Last post by rprasad
Mon Jul 14, 2008 4:00 pm
lattice parametrs optemization

Last post by forsdan « Sat Jul 12, 2008 11:31 am
Replies: 1
by chemical » Sat Jul 12, 2008 5:56 am

1 Replies

2522 Views

Last post by forsdan
Sat Jul 12, 2008 11:31 am
paramagnetic, ferromagnetic and antiferromagnetic calculation

Last post by olinad « Wed Jul 09, 2008 7:20 pm
Replies: 7
by decai » Tue Aug 07, 2007 7:47 pm

7 Replies

10935 Views

Last post by olinad
Wed Jul 09, 2008 7:20 pm
equilibrium parameter calculation

Last post by admin « Tue Jul 08, 2008 4:18 pm
Replies: 1
by rghomari » Mon Jul 07, 2008 9:40 pm

1 Replies

1519 Views

Last post by admin
Tue Jul 08, 2008 4:18 pm
EFIELD

Last post by admin « Tue Jul 08, 2008 4:16 pm
Replies: 1
by Borninger » Thu Jul 03, 2008 6:09 pm

1 Replies

1918 Views

Last post by admin
Tue Jul 08, 2008 4:16 pm
Relaxation when a small molecule attached to metal surface

Last post by admin « Tue Jul 08, 2008 4:13 pm
Replies: 1
by Burns » Wed Jul 02, 2008 11:52 am

1 Replies

1897 Views

Last post by admin
Tue Jul 08, 2008 4:13 pm
Bulk Lattice constant:by Fitting or Relaxtion ?

Last post by gpkmohan « Tue Jul 08, 2008 1:55 pm
Replies: 2
by gpkmohan » Mon Jul 07, 2008 7:07 pm

2 Replies

4218 Views

Last post by gpkmohan
Tue Jul 08, 2008 1:55 pm
What is "reduce length" in the stress tensor units?

Last post by hortophilus « Tue Jul 08, 2008 8:59 am
Replies: 2
by hortophilus » Fri Jul 04, 2008 10:29 am

2 Replies

2306 Views

Last post by hortophilus
Tue Jul 08, 2008 8:59 am
Stress Tensor

Last post by pmignon « Mon Jul 07, 2008 9:49 pm
Replies: 2
by pmignon » Mon Jul 07, 2008 3:17 pm

2 Replies

3632 Views

Last post by pmignon
Mon Jul 07, 2008 9:49 pm
Lattice parameter optimization

Last post by Jiaye Li « Mon Jul 07, 2008 7:53 am
Replies: 2
by Jiaye Li » Thu Jul 03, 2008 12:27 pm

2 Replies

4500 Views

Last post by Jiaye Li
Mon Jul 07, 2008 7:53 am
NEB convergence problem

Last post by Haley « Thu Jul 03, 2008 7:33 am
Replies: 1
by mff7d » Thu Jul 03, 2008 5:33 am

1 Replies

3957 Views

Last post by Haley
Thu Jul 03, 2008 7:33 am
LAECHG tag to get all-electron density

Last post by admin « Wed Jul 02, 2008 1:40 pm
Replies: 2
by ssharifz » Mon Mar 26, 2007 11:00 pm

2 Replies

6278 Views

Last post by admin
Wed Jul 02, 2008 1:40 pm
Visualize wave function

Last post by admin « Wed Jul 02, 2008 1:20 pm
Replies: 1
by abalone » Mon Jun 30, 2008 11:52 pm

1 Replies

2474 Views

Last post by admin
Wed Jul 02, 2008 1:20 pm

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