Using VASP

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Atomization energy problem

Last post by jber « Thu Dec 15, 2011 6:36 pm
Replies: 16
by jber » Fri Jul 08, 2011 9:15 pm
1

2
16 Replies

5940 Views

Last post by jber
Thu Dec 15, 2011 6:36 pm
Calculation of ionization of a system?

Last post by mff7d « Thu Dec 15, 2011 3:56 am
Replies: 1
by jjhsk » Tue Sep 06, 2005 7:12 am

1 Replies

3051 Views

Last post by mff7d
Thu Dec 15, 2011 3:56 am
PCDAT file

Last post by ccccc « Wed Dec 14, 2011 2:17 pm
Replies: 2
by ccccc » Thu Dec 08, 2011 12:12 pm

2 Replies

2220 Views

Last post by ccccc
Wed Dec 14, 2011 2:17 pm
which one is better for Mo(Mo VS. Mo_pv)?

Last post by tlchan « Mon Dec 12, 2011 3:47 am
Replies: 1
by qqluo » Mon Dec 05, 2011 7:19 pm

1 Replies

990 Views

Last post by tlchan
Mon Dec 12, 2011 3:47 am
Berry phase polarization calcuation using hybrid xc-functional

Last post by odieguez « Fri Dec 09, 2011 1:43 pm
Replies: 4
by ynwu » Thu Apr 01, 2010 3:46 am

4 Replies

2698 Views

Last post by odieguez
Fri Dec 09, 2011 1:43 pm
How to get Pair Correlation Function from MD simulation

Last post by ccccc « Thu Dec 08, 2011 2:13 pm
Replies: 2
by zhuanghl » Thu Sep 27, 2007 12:23 pm

2 Replies

2643 Views

Last post by ccccc
Thu Dec 08, 2011 2:13 pm
HSE06 Calculation

Last post by Piotr « Wed Dec 07, 2011 8:03 pm
Replies: 5
by duncand » Tue Nov 29, 2011 9:32 am

5 Replies

7116 Views

Last post by Piotr
Wed Dec 07, 2011 8:03 pm
problem about vdW-DFT in vasp5.2.12

Last post by kelum « Mon Dec 05, 2011 3:35 pm
Replies: 2
by Li Huang » Thu Dec 01, 2011 10:30 pm

2 Replies

1610 Views

Last post by kelum
Mon Dec 05, 2011 3:35 pm
A question about the EATOM in POTCAR

Last post by dyc_2008 « Mon Dec 05, 2011 8:28 am
Replies: 2
by dyc_2008 » Tue Nov 29, 2011 6:09 am

2 Replies

1665 Views

Last post by dyc_2008
Mon Dec 05, 2011 8:28 am
In the case of ISIF=3, different free energy

Last post by tlchan « Mon Dec 05, 2011 8:11 am
Replies: 1
by gdlee » Fri Dec 02, 2011 7:11 am

1 Replies

1485 Views

Last post by tlchan
Mon Dec 05, 2011 8:11 am
cannot perform LMONO and LDIPOL corrections simultaneously

Last post by tlchan « Mon Dec 05, 2011 7:56 am
Replies: 1
by NathanPinney » Fri Dec 02, 2011 2:28 am

1 Replies

1334 Views

Last post by tlchan
Mon Dec 05, 2011 7:56 am
LDA+U for USPP

Last post by magal « Fri Dec 02, 2011 4:12 pm
Replies: 1
by junhee » Tue Nov 29, 2011 12:03 am

1 Replies

1333 Views

Last post by magal
Fri Dec 02, 2011 4:12 pm
constrained minimization

Last post by admin « Thu Dec 01, 2011 2:37 pm
Replies: 1
by gjenness » Thu Dec 01, 2011 3:00 am

1 Replies

1214 Views

Last post by admin
Thu Dec 01, 2011 2:37 pm
How to calculate the polarizability of a molecule?

Last post by xiaoli « Thu Dec 01, 2011 12:03 pm
Replies: 3
by ynwu » Fri Nov 04, 2011 9:02 pm

3 Replies

3917 Views

Last post by xiaoli
Thu Dec 01, 2011 12:03 pm
Spontanious Polarization Value of PbTiO3

Last post by lufly89 « Tue Nov 29, 2011 12:01 pm
Replies: 2
by okuno » Tue Jul 18, 2006 10:48 am

2 Replies

2624 Views

Last post by lufly89
Tue Nov 29, 2011 12:01 pm
FERDO and FERWE problem

Last post by syllzp « Mon Nov 28, 2011 9:56 am
Replies: 2
by bandy » Wed Apr 12, 2006 4:24 am

2 Replies

3415 Views

Last post by syllzp
Mon Nov 28, 2011 9:56 am
Charge-density differencies between two cells?

Last post by dyc_2008 « Mon Nov 28, 2011 8:45 am
Replies: 3
by dyc_2008 » Fri Nov 25, 2011 7:21 am

3 Replies

3699 Views

Last post by dyc_2008
Mon Nov 28, 2011 8:45 am
wavecar visualization

Last post by tlchan « Mon Nov 28, 2011 6:59 am
Replies: 2
by xamnidar » Tue Nov 15, 2011 8:56 pm

2 Replies

1866 Views

Last post by tlchan
Mon Nov 28, 2011 6:59 am
Is negative defect formation energy reasonable?

Last post by Neutrino « Sun Nov 27, 2011 3:19 pm
Replies: 13
by zhu » Sat Nov 12, 2011 6:36 pm

13 Replies

8948 Views

Last post by Neutrino
Sun Nov 27, 2011 3:19 pm
energy shift

Last post by admin « Fri Nov 25, 2011 8:44 pm
Replies: 4
by autieri » Tue Jul 26, 2011 9:34 pm

4 Replies

3070 Views

Last post by admin
Fri Nov 25, 2011 8:44 pm

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