Using VASP

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NiO relaxation with DFT

Last post by alex « Mon Mar 05, 2012 9:45 am
Replies: 4
by nate84 » Fri Feb 24, 2012 9:02 pm

4 Replies

3816 Views

Last post by alex
Mon Mar 05, 2012 9:45 am
How can I get spontaneous polarization and piezoelectric constants for III-V wurtzite nitride?

Last post by gaojin06 « Sat Mar 03, 2012 11:33 am
Replies: 1
by hongkiha » Tue Apr 27, 2010 9:33 am

1 Replies

4114 Views

Last post by gaojin06
Sat Mar 03, 2012 11:33 am
which parameters to set if extra electrons are to be balanced by background postive charge (Jellium)

Last post by tlchan « Thu Mar 01, 2012 10:12 am
Replies: 1
by bsmile » Wed Feb 15, 2012 6:10 am

1 Replies

2285 Views

Last post by tlchan
Thu Mar 01, 2012 10:12 am
How can I calculate energy of VBM

Last post by tlchan « Thu Mar 01, 2012 10:09 am
Replies: 1
by bzheng » Wed Feb 29, 2012 1:53 am

1 Replies

2567 Views

Last post by tlchan
Thu Mar 01, 2012 10:09 am
How is the nearest neighbor list calculated?

Last post by Danny « Wed Feb 29, 2012 5:34 pm
Replies: 3
by guofengw » Tue Apr 03, 2007 3:15 pm

3 Replies

5305 Views

Last post by Danny
Wed Feb 29, 2012 5:34 pm
Convergence with PREC=High

Last post by tholme « Mon Feb 27, 2012 6:55 pm
Replies: 2
by tholme » Wed Jan 25, 2012 4:39 am

2 Replies

2550 Views

Last post by tholme
Mon Feb 27, 2012 6:55 pm
Cell Hexagonal

Last post by Vahid Askarpour « Sun Feb 26, 2012 11:41 pm
Replies: 1
by kugan75 » Sun Feb 26, 2012 4:40 pm

1 Replies

2562 Views

Last post by Vahid Askarpour
Sun Feb 26, 2012 11:41 pm
POSCAR file for an alloy

Last post by Danny « Fri Feb 24, 2012 2:24 am
Replies: 3
by hpaudel » Fri Feb 17, 2012 9:41 pm

3 Replies

4699 Views

Last post by Danny
Fri Feb 24, 2012 2:24 am
N-N-distances

Last post by zaz « Thu Feb 23, 2012 6:16 pm
Replies: 1
by zaz » Thu Feb 23, 2012 6:14 pm

1 Replies

2093 Views

Last post by zaz
Thu Feb 23, 2012 6:16 pm
what is the unit of charge density?

Last post by Danny « Mon Feb 20, 2012 2:53 pm
Replies: 1
by renqinzhang » Mon Feb 20, 2012 7:26 am

1 Replies

3007 Views

Last post by Danny
Mon Feb 20, 2012 2:53 pm
KPOINTS

Last post by Venkatesh Botu « Thu Feb 16, 2012 8:26 pm
Replies: 2
by rezorva » Fri Jan 27, 2012 12:42 pm

2 Replies

2622 Views

Last post by Venkatesh Botu
Thu Feb 16, 2012 8:26 pm
chemical potential of O and H in aqueous solution

Last post by Venkatesh Botu « Thu Feb 16, 2012 8:25 pm
Replies: 1
by devounoide » Sat Feb 11, 2012 9:32 pm

1 Replies

3081 Views

Last post by Venkatesh Botu
Thu Feb 16, 2012 8:25 pm
pseudopotentials

Last post by Vahid Askarpour « Tue Feb 14, 2012 8:50 pm
Replies: 2
by snow » Fri Feb 10, 2012 10:10 pm

2 Replies

2632 Views

Last post by Vahid Askarpour
Tue Feb 14, 2012 8:50 pm
pos2rdf script

Last post by graeme « Tue Feb 14, 2012 4:31 pm
Replies: 5
by ccccc » Thu Feb 09, 2012 2:22 pm

5 Replies

6296 Views

Last post by graeme
Tue Feb 14, 2012 4:31 pm
default units for RWIGS in INCAR?

Last post by vaspisgood « Tue Feb 14, 2012 3:20 pm
Replies: 3
by wyxsdu » Thu Apr 20, 2006 1:41 am

3 Replies

5173 Views

Last post by vaspisgood
Tue Feb 14, 2012 3:20 pm
enforcing electron configuration for a free Pb atom

Last post by cmm « Tue Feb 14, 2012 10:30 am
Replies: 2
by cmm » Mon Feb 06, 2012 5:37 pm

2 Replies

3467 Views

Last post by cmm
Tue Feb 14, 2012 10:30 am
Does VASP have the function of the virtual crystal approximation (VCA)?

Last post by oja « Fri Feb 10, 2012 4:24 pm
Replies: 2
by tfl » Thu Aug 04, 2011 4:21 pm

2 Replies

5341 Views

Last post by oja
Fri Feb 10, 2012 4:24 pm
Running Birch Murnaghan

Last post by jber « Fri Feb 10, 2012 10:08 am
Replies: 4
by jess » Wed Feb 08, 2012 1:01 am

4 Replies

7752 Views

Last post by jber
Fri Feb 10, 2012 10:08 am
OPTIC in HSE calculation

Last post by superyoyo « Fri Feb 10, 2012 8:49 am
Replies: 2
by superyoyo » Tue Jun 14, 2011 6:40 pm

2 Replies

3396 Views

Last post by superyoyo
Fri Feb 10, 2012 8:49 am
HSE06 Freezes

Last post by superyoyo « Fri Feb 10, 2012 5:18 am
Replies: 1
by duncand » Tue Jan 17, 2012 12:41 am

1 Replies

4296 Views

Last post by superyoyo
Fri Feb 10, 2012 5:18 am

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