Using VASP

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positive total energy

Last post by admin « Thu Apr 24, 2008 8:11 am
Replies: 2
by zsoltrak » Mon Apr 21, 2008 2:33 pm

2 Replies

5062 Views

Last post by admin
Thu Apr 24, 2008 8:11 am
unclear about T*S

Last post by admin « Wed Apr 23, 2008 3:15 pm
Replies: 1
by chenweiguang » Tue Apr 22, 2008 2:10 am

1 Replies

3429 Views

Last post by admin
Wed Apr 23, 2008 3:15 pm
Tetragonal structure optimization

Last post by admin « Wed Apr 23, 2008 2:56 pm
Replies: 1
by vaspman » Tue Apr 22, 2008 5:08 am

1 Replies

4098 Views

Last post by admin
Wed Apr 23, 2008 2:56 pm
magnetic moment is negative

Last post by forsdan « Sun Apr 20, 2008 10:28 am
Replies: 3
by enthusiastic » Tue Apr 15, 2008 4:40 am

3 Replies

5621 Views

Last post by forsdan
Sun Apr 20, 2008 10:28 am
spin polarzie and berry phase calculation can not be performed together?

Last post by admin « Thu Apr 10, 2008 2:09 pm
Replies: 1
by YB » Tue Mar 11, 2008 9:28 am

1 Replies

4534 Views

Last post by admin
Thu Apr 10, 2008 2:09 pm
zero bader charge!

Last post by graeme « Wed Apr 09, 2008 2:33 pm
Replies: 1
by fegg7502 » Wed Apr 09, 2008 6:35 am

1 Replies

4152 Views

Last post by graeme
Wed Apr 09, 2008 2:33 pm
pressure

Last post by admin « Wed Apr 09, 2008 9:27 am
Replies: 1
by TAT » Tue Apr 08, 2008 10:43 pm

1 Replies

3635 Views

Last post by admin
Wed Apr 09, 2008 9:27 am
NEB get a larger diffusion barrier

Last post by graeme « Wed Apr 09, 2008 3:24 am
Replies: 3
by Tiger-paw » Tue Apr 08, 2008 9:24 pm

3 Replies

5939 Views

Last post by graeme
Wed Apr 09, 2008 3:24 am
about quadrupole

Last post by admin « Mon Apr 07, 2008 10:05 am
Replies: 2
by deltz » Fri Apr 04, 2008 11:57 am

2 Replies

4102 Views

Last post by admin
Mon Apr 07, 2008 10:05 am
vasp update

Last post by admin « Mon Apr 07, 2008 9:05 am
Replies: 1
by linglin » Wed Mar 26, 2008 6:51 am

1 Replies

3553 Views

Last post by admin
Mon Apr 07, 2008 9:05 am
Band structure----help

Last post by Jiaye Li « Fri Apr 04, 2008 6:28 am
Replies: 2
by Jiaye Li » Tue Apr 01, 2008 1:50 pm

2 Replies

4126 Views

Last post by Jiaye Li
Fri Apr 04, 2008 6:28 am
LSDA+U can switch spin-unpolarized to spin-polarized,possible?

Last post by yuxiao_zihan « Thu Apr 03, 2008 4:31 pm
Replies: 2
by yuxiao_zihan » Tue Apr 01, 2008 2:15 pm

2 Replies

4184 Views

Last post by yuxiao_zihan
Thu Apr 03, 2008 4:31 pm
Band gap calculation: L(S)DA+U INCAR FILE

Last post by admin « Thu Apr 03, 2008 1:35 pm
Replies: 3
by hyon-jee » Mon Mar 17, 2008 11:01 pm

3 Replies

5853 Views

Last post by admin
Thu Apr 03, 2008 1:35 pm
Question on the setting of NELECT

Last post by admin « Thu Apr 03, 2008 1:25 pm
Replies: 1
by deltz » Tue Apr 01, 2008 4:58 am

1 Replies

3727 Views

Last post by admin
Thu Apr 03, 2008 1:25 pm
Problem on Fe slab (15 layers) calculation

Last post by admin « Mon Mar 31, 2008 11:02 am
Replies: 1
by tak » Fri Mar 28, 2008 5:51 pm

1 Replies

5130 Views

Last post by admin
Mon Mar 31, 2008 11:02 am
HELP NEB doesn't converge

Last post by Nikosnikov « Mon Mar 31, 2008 9:03 am
Replies: 4
by Nikosnikov » Tue Mar 18, 2008 9:33 am

4 Replies

16103 Views

Last post by Nikosnikov
Mon Mar 31, 2008 9:03 am
electron DOS smearing...

Last post by odelaire « Mon Mar 31, 2008 12:38 am
Replies: 3
by odelaire » Tue Mar 04, 2008 12:15 am

3 Replies

6811 Views

Last post by odelaire
Mon Mar 31, 2008 12:38 am
a few more questions on magnetic anisotropy

Last post by decai « Thu Mar 27, 2008 3:48 pm
Replies: 2
by decai » Mon Mar 24, 2008 6:02 pm

2 Replies

6688 Views

Last post by decai
Thu Mar 27, 2008 3:48 pm
Strange increase in the energy after complete relaxation

Last post by admin « Thu Mar 27, 2008 1:18 pm
Replies: 4
by boris » Tue Mar 18, 2008 9:20 am

4 Replies

6429 Views

Last post by admin
Thu Mar 27, 2008 1:18 pm
About relaxation

Last post by admin « Thu Mar 27, 2008 10:52 am
Replies: 1
by zhichengzhong » Tue Mar 25, 2008 9:50 am

1 Replies

3656 Views

Last post by admin
Thu Mar 27, 2008 10:52 am

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