Using VASP

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Accuracy of total energies of atoms and molecules

Last post by jber « Wed Aug 01, 2012 2:54 pm
Replies: 1
by icall » Tue Jul 24, 2012 1:56 am

1 Replies

960 Views

Last post by jber
Wed Aug 01, 2012 2:54 pm
How to create a slab?

Last post by jber « Wed Aug 01, 2012 2:33 pm
Replies: 3
by uceetam » Mon Jun 11, 2012 6:39 pm

3 Replies

2507 Views

Last post by jber
Wed Aug 01, 2012 2:33 pm
Modified Becke-Johnson functional (MBJ)

Last post by amirnatan « Tue Jul 31, 2012 3:30 pm
Replies: 2
by amirnatan » Wed Jul 18, 2012 3:45 pm

2 Replies

1638 Views

Last post by amirnatan
Tue Jul 31, 2012 3:30 pm
magnetization (x) is not written

Last post by admin « Mon Jul 30, 2012 3:39 pm
Replies: 1
by zsoltrak » Wed Jul 25, 2012 9:24 pm

1 Replies

1357 Views

Last post by admin
Mon Jul 30, 2012 3:39 pm
THe difference of neutral atom, atom, and ion

Last post by AndyMao « Wed Jul 25, 2012 4:14 pm
Replies: 2
by AndyMao » Wed Jul 25, 2012 7:12 am

2 Replies

3105 Views

Last post by AndyMao
Wed Jul 25, 2012 4:14 pm
Influence of PBE pseudopotential on hybrid functional calculation

Last post by kzhuo3 « Wed Jul 25, 2012 4:23 am
Replies: 2
by kky8822 » Wed Jul 18, 2012 12:34 pm

2 Replies

1536 Views

Last post by kzhuo3
Wed Jul 25, 2012 4:23 am
VASP 5.2: Does the pressure in MD include ionic kinectic pressure (NkT/V)?

Last post by Vahid Askarpour « Tue Jul 24, 2012 1:53 am
Replies: 1
by hnam9 » Mon Jul 23, 2012 10:23 pm

1 Replies

2047 Views

Last post by Vahid Askarpour
Tue Jul 24, 2012 1:53 am
average electrostatic potential at each ion with LVTOT/LVHAR

Last post by kzhuo3 « Mon Jul 23, 2012 7:08 am
Replies: 1
by kzhuo3 » Mon Jul 23, 2012 5:07 am

1 Replies

1916 Views

Last post by kzhuo3
Mon Jul 23, 2012 7:08 am
dielectric constant with ionic contribution

Last post by admin « Fri Jul 20, 2012 2:00 pm
Replies: 1
by deak » Tue Jul 17, 2012 8:40 am

1 Replies

1719 Views

Last post by admin
Fri Jul 20, 2012 2:00 pm
non-convergence problem in magnetic material

Last post by admin « Fri Jul 20, 2012 1:58 pm
Replies: 1
by okuno » Tue Jul 17, 2012 12:07 pm

1 Replies

1990 Views

Last post by admin
Fri Jul 20, 2012 1:58 pm
I don't know whether the calculation converge?

Last post by admin « Fri Jul 20, 2012 1:48 pm
Replies: 1
by xinhuanwen » Thu Jul 19, 2012 2:44 pm

1 Replies

915 Views

Last post by admin
Fri Jul 20, 2012 1:48 pm
Clarification on d E in stdout, OSZICAR

Last post by admin « Fri Jul 20, 2012 1:43 pm
Replies: 1
by tibeten » Thu Jul 19, 2012 1:35 am

1 Replies

1010 Views

Last post by admin
Fri Jul 20, 2012 1:43 pm
non-neutral solid calculation

Last post by olson139 « Fri Jul 20, 2012 1:13 am
Replies: 1
by luke419 » Sun Jul 15, 2012 11:13 am

1 Replies

1220 Views

Last post by olson139
Fri Jul 20, 2012 1:13 am
Calculation of orbital moments

Last post by SilviaGQ « Thu Jul 19, 2012 3:32 pm
Replies: 10
by SilviaGQ » Wed Jul 11, 2012 4:17 pm

10 Replies

5186 Views

Last post by SilviaGQ
Thu Jul 19, 2012 3:32 pm
I am in puzzle about the pdos when adopting different lorbit (<10 and >10) and the same RWIGS

Last post by xinhuanwen « Thu Jul 19, 2012 2:22 pm
Replies: 2
by xinhuanwen » Wed Jul 18, 2012 3:01 pm

2 Replies

1730 Views

Last post by xinhuanwen
Thu Jul 19, 2012 2:22 pm
Why is the DOS of uranium dioxide I calculated in metallic state?

Last post by rex881026 « Wed Jul 18, 2012 10:16 am
Replies: 3
by lanjh » Mon Apr 09, 2012 3:24 am

3 Replies

2114 Views

Last post by rex881026
Wed Jul 18, 2012 10:16 am
Positive total energy

Last post by alex « Tue Jul 17, 2012 1:03 pm
Replies: 1
by againsmile » Tue Jul 17, 2012 10:34 am

1 Replies

1091 Views

Last post by alex
Tue Jul 17, 2012 1:03 pm
How do i calculated PDOS

Last post by admin « Mon Jul 16, 2012 10:45 am
Replies: 1
by naresh124 » Sat Jul 14, 2012 8:49 pm

1 Replies

1649 Views

Last post by admin
Mon Jul 16, 2012 10:45 am
DFPT method in VASP

Last post by admin « Fri Jul 13, 2012 12:41 pm
Replies: 1
by yjzhou » Sun Jun 10, 2012 9:20 pm

1 Replies

2737 Views

Last post by admin
Fri Jul 13, 2012 12:41 pm
cell optimization with vdW-DF functional

Last post by kelum « Thu Jul 12, 2012 11:14 am
Replies: 1
by tibeten » Thu Jul 12, 2012 12:19 am

1 Replies

1352 Views

Last post by kelum
Thu Jul 12, 2012 11:14 am

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