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Hessian matrix, two simple questions?

Last post by alex « Mon Mar 12, 2012 6:11 pm
Replies: 2
by farzaneh » Wed Feb 22, 2012 4:37 pm

2 Replies

1503 Views

Last post by alex
Mon Mar 12, 2012 6:11 pm
Internal error in subroutine LATTYP:

Last post by admin « Fri Mar 09, 2012 2:29 pm
Replies: 1
by hpaudel » Thu Mar 08, 2012 6:23 pm

1 Replies

3428 Views

Last post by admin
Fri Mar 09, 2012 2:29 pm
all electron charge density?

Last post by Danny « Fri Mar 09, 2012 2:27 pm
Replies: 3
by Danny » Fri Mar 02, 2012 6:29 pm

3 Replies

2728 Views

Last post by Danny
Fri Mar 09, 2012 2:27 pm
where's frequency of temperature fluctuation in OUTCAR?

Last post by admin « Fri Mar 09, 2012 1:46 pm
Replies: 4
by tjiang7 » Wed Mar 24, 2010 10:29 pm

4 Replies

2937 Views

Last post by admin
Fri Mar 09, 2012 1:46 pm
band energy change upon lattice deformation

Last post by b_lack « Thu Mar 08, 2012 12:32 pm
Replies: 3
by dong913 » Mon Mar 05, 2012 4:56 am

3 Replies

1653 Views

Last post by b_lack
Thu Mar 08, 2012 12:32 pm
...LDA+U for s states....

Last post by egillsk « Thu Mar 08, 2012 11:06 am
Replies: 2
by brocks » Wed Feb 06, 2008 6:31 pm

2 Replies

1556 Views

Last post by egillsk
Thu Mar 08, 2012 11:06 am
LSDA+Uf+Ud

Last post by egillsk « Wed Mar 07, 2012 4:14 pm
Replies: 2
by jk7895 » Fri Aug 10, 2007 7:32 am

2 Replies

1940 Views

Last post by egillsk
Wed Mar 07, 2012 4:14 pm
Differences between CHG and AECCAR files

Last post by Danny « Wed Mar 07, 2012 3:32 pm
Replies: 4
by marinok » Mon Sep 22, 2008 5:41 pm

4 Replies

6445 Views

Last post by Danny
Wed Mar 07, 2012 3:32 pm
Run for alloy

Last post by Danny « Mon Mar 05, 2012 11:43 am
Replies: 3
by hpaudel » Mon Feb 27, 2012 1:16 am

3 Replies

2383 Views

Last post by Danny
Mon Mar 05, 2012 11:43 am
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

1876 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

2882 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

1083 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

1333 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

3325 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

1226 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

1357 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

2940 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

1003 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

1706 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

1309 Views

Last post by Venkatesh Botu
Thu Feb 16, 2012 8:26 pm

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