Using VASP

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magnetic moment jumps to near 0 in large ni3al supercell with high accu

Last post by browningcitori « Mon Aug 13, 2012 5:47 pm
Replies: 6
by browningcitori » Wed Jul 18, 2012 4:44 pm

6 Replies

2643 Views

Last post by browningcitori
Mon Aug 13, 2012 5:47 pm
Where can I get HSE06 files?

Last post by alex « Wed Aug 08, 2012 1:12 pm
Replies: 1
by Holotype » Tue Aug 07, 2012 5:19 pm

1 Replies

1129 Views

Last post by alex
Wed Aug 08, 2012 1:12 pm
Some problem about band decomposed charge density with ISPIN=2

Last post by admin « Mon Aug 06, 2012 1:11 pm
Replies: 2
by chorawut » Tue Oct 09, 2007 5:37 pm

2 Replies

1397 Views

Last post by admin
Mon Aug 06, 2012 1:11 pm
Error in simple bulk calculation

Last post by pavel « Fri Aug 03, 2012 12:15 pm
Replies: 1
by agupta16 » Wed Aug 01, 2012 4:39 am

1 Replies

1445 Views

Last post by pavel
Fri Aug 03, 2012 12:15 pm
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

942 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

2471 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

1624 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

1337 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

3067 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

1495 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

2020 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

1881 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

1700 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

1964 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

901 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

996 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

1193 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

5134 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

1698 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

2096 Views

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

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