Using VASP

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The energy of atom is positive or negative？

Last post by bsmile « Mon Apr 01, 2013 4:52 pm
Replies: 4
by dyc_2008 » Wed Mar 16, 2011 12:15 pm

4 Replies

3684 Views

Last post by bsmile
Mon Apr 01, 2013 4:52 pm
Free energy of N2 molecule

Last post by admin « Tue Mar 26, 2013 12:40 pm

by admin » Tue Mar 26, 2013 12:40 pm

0 Replies

2146 Views

Last post by admin
Tue Mar 26, 2013 12:40 pm
GGA + U(R) in VASP

Last post by admin « Tue Mar 26, 2013 11:57 am
Replies: 1
by ccsdt_vasp » Mon Mar 25, 2013 8:39 pm

1 Replies

2678 Views

Last post by admin
Tue Mar 26, 2013 11:57 am
About DIPOL tag

Last post by IGNOTUS « Tue Mar 26, 2013 9:22 am
Replies: 2
by nujjj » Wed Feb 09, 2005 7:48 pm

2 Replies

5958 Views

Last post by IGNOTUS
Tue Mar 26, 2013 9:22 am
How to determine the k point path in band structure calculation?

Last post by wuqisheng « Fri Mar 22, 2013 12:53 pm
Replies: 1
by wuqisheng » Fri Mar 22, 2013 10:39 am

1 Replies

3009 Views

Last post by wuqisheng
Fri Mar 22, 2013 12:53 pm
non-collinear

Last post by parnian « Fri Mar 22, 2013 11:03 am
Replies: 3
by parnian » Wed Mar 20, 2013 2:40 pm

3 Replies

3701 Views

Last post by parnian
Fri Mar 22, 2013 11:03 am
Adsorption of N atom to metal surface

Last post by annagarden « Thu Mar 21, 2013 5:12 pm
Replies: 7
by annagarden » Mon Mar 11, 2013 5:49 pm

7 Replies

7261 Views

Last post by annagarden
Thu Mar 21, 2013 5:12 pm
What does VASP consider a small band gap?

Last post by jlbettis « Wed Mar 20, 2013 5:08 pm
Replies: 2
by jlbettis » Wed Mar 20, 2013 3:32 am

2 Replies

2681 Views

Last post by jlbettis
Wed Mar 20, 2013 5:08 pm
vibrational frequency calculations

Last post by apple « Tue Mar 19, 2013 3:22 pm
Replies: 2
by apple » Fri Mar 15, 2013 8:29 pm

2 Replies

3672 Views

Last post by apple
Tue Mar 19, 2013 3:22 pm
Visualize the Wavefunction

Last post by xcid « Mon Mar 18, 2013 4:03 pm
Replies: 15
by okuno » Mon Aug 17, 2009 10:03 am
1

2
15 Replies

21155 Views

Last post by xcid
Mon Mar 18, 2013 4:03 pm
Total Energy from GW

Last post by admin « Mon Mar 18, 2013 2:22 pm
Replies: 2
by Malediction » Tue Mar 12, 2013 2:13 am

2 Replies

2639 Views

Last post by admin
Mon Mar 18, 2013 2:22 pm
CHGCAR format?

Last post by maartendft « Sat Mar 16, 2013 10:24 pm
Replies: 2
by topl8921 » Wed Feb 20, 2013 1:59 pm

2 Replies

10169 Views

Last post by maartendft
Sat Mar 16, 2013 10:24 pm
need 64 atom super cell of mgo for vasp poscar file

Last post by maartendft « Sat Mar 16, 2013 10:14 pm
Replies: 7
by lqzhang » Tue Apr 05, 2011 3:17 pm

7 Replies

6480 Views

Last post by maartendft
Sat Mar 16, 2013 10:14 pm
structure stabilities with DFT+U and HSE

Last post by apple « Fri Mar 15, 2013 8:17 pm
Replies: 4
by apple » Mon Mar 11, 2013 2:26 am

4 Replies

3353 Views

Last post by apple
Fri Mar 15, 2013 8:17 pm
order DOSCAR in a SPIN-ORBIT calculation

Last post by admin « Thu Mar 14, 2013 12:35 pm
Replies: 1
by autieri » Thu Feb 21, 2013 9:49 am

1 Replies

3489 Views

Last post by admin
Thu Mar 14, 2013 12:35 pm
radial distribution function

Last post by admin « Tue Mar 12, 2013 11:40 am
Replies: 1
by sammu09 » Mon Mar 11, 2013 3:35 pm

1 Replies

3168 Views

Last post by admin
Tue Mar 12, 2013 11:40 am
Warning after using vfin.pl

Last post by graeme « Mon Mar 11, 2013 9:43 pm
Replies: 1
by cappri » Mon Mar 11, 2013 4:31 pm

1 Replies

2114 Views

Last post by graeme
Mon Mar 11, 2013 9:43 pm
WARNING: Sub-Space-Matrix is not hermitian in DAV in VASP 5.3

Last post by hatdau « Mon Mar 11, 2013 5:51 pm
Replies: 1
by ksaha » Mon Jan 14, 2013 11:44 pm

1 Replies

7452 Views

Last post by hatdau
Mon Mar 11, 2013 5:51 pm
number of G-vector changed in star

Last post by admin « Mon Mar 11, 2013 1:45 pm
Replies: 2
by dft22000 » Tue Oct 11, 2011 11:38 am

2 Replies

10717 Views

Last post by admin
Mon Mar 11, 2013 1:45 pm
magnetization of isolated molecule

Last post by Mingtao « Sun Mar 10, 2013 10:18 pm
Replies: 2
by Mingtao » Thu Feb 21, 2013 9:59 pm

2 Replies

2404 Views

Last post by Mingtao
Sun Mar 10, 2013 10:18 pm

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