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Unreasonable total energy

Last post by forsdan « Sat May 17, 2008 6:05 pm
Replies: 1
by forsdan » Sat May 17, 2008 5:29 pm

1 Replies

6129 Views

Last post by forsdan
Sat May 17, 2008 6:05 pm
whether the wave-functions in WAVECAR file are normalized?

Last post by admin « Fri May 16, 2008 3:35 pm
Replies: 1
by renh » Thu Apr 17, 2008 12:46 pm

1 Replies

6896 Views

Last post by admin
Fri May 16, 2008 3:35 pm
spin-orbit coupling

Last post by admin « Thu May 15, 2008 1:48 pm
Replies: 1
by rudra-b » Wed May 14, 2008 11:12 am

1 Replies

9272 Views

Last post by admin
Thu May 15, 2008 1:48 pm
error in berry phase calculation of NaF

Last post by bighunter « Tue May 13, 2008 3:05 am
Replies: 2
by bighunter » Wed Mar 26, 2008 1:09 pm

2 Replies

8084 Views

Last post by bighunter
Tue May 13, 2008 3:05 am
FFTW on 64-bit platforms

Last post by job « Mon May 05, 2008 7:52 am
Replies: 4
by job » Fri Jan 27, 2006 10:37 am

4 Replies

12580 Views

Last post by job
Mon May 05, 2008 7:52 am
broken molecule

Last post by admin « Tue Apr 29, 2008 10:15 am
Replies: 1
by sabrialkis » Thu Apr 24, 2008 9:17 pm

1 Replies

5851 Views

Last post by admin
Tue Apr 29, 2008 10:15 am
energy & force tolerance

Last post by admin « Tue Apr 29, 2008 7:13 am
Replies: 3
by kusiu » Fri Jan 25, 2008 1:30 pm

3 Replies

10287 Views

Last post by admin
Tue Apr 29, 2008 7:13 am
Use of RWIGS parameter

Last post by admin « Wed Apr 16, 2008 10:55 am
Replies: 1
by Anbenali » Mon Apr 14, 2008 2:10 pm

1 Replies

6180 Views

Last post by admin
Wed Apr 16, 2008 10:55 am
Wigner-Seitz radii and CHGCAR

Last post by alexabr « Wed Apr 09, 2008 8:18 pm
Replies: 7
by alexabr » Thu Apr 03, 2008 11:19 am

7 Replies

16025 Views

Last post by alexabr
Wed Apr 09, 2008 8:18 pm
Possible bug in Sodium semi-core GGA PW91 pseudopotential: pot_GGA/Na_pv

Last post by admin « Mon Apr 07, 2008 7:59 am
Replies: 1
by Brane » Tue Apr 01, 2008 2:24 am

1 Replies

6741 Views

Last post by admin
Mon Apr 07, 2008 7:59 am
Problems restarting with the CHGCAR-file only

Last post by admin « Thu Apr 03, 2008 2:17 pm
Replies: 1
by boris » Thu Apr 03, 2008 12:59 pm

1 Replies

6619 Views

Last post by admin
Thu Apr 03, 2008 2:17 pm
VASP stress calculation

Last post by admin « Tue Apr 01, 2008 7:50 am
Replies: 1
by louyang » Sun Mar 16, 2008 7:06 am

1 Replies

6706 Views

Last post by admin
Tue Apr 01, 2008 7:50 am
Convergence problem with respect to ENCUT

Last post by admin « Wed Mar 26, 2008 11:04 am
Replies: 1
by bhakti » Thu Mar 20, 2008 5:48 am

1 Replies

9757 Views

Last post by admin
Wed Mar 26, 2008 11:04 am
segmentation fault with fftw3.1.2

Last post by admin « Wed Mar 26, 2008 10:26 am
Replies: 1
by zhangyg » Fri Mar 14, 2008 5:13 pm

1 Replies

6376 Views

Last post by admin
Wed Mar 26, 2008 10:26 am
Restart with magnetic calculation, problem with result variation related to MAGMOM

Last post by admin « Tue Mar 11, 2008 3:58 pm
Replies: 1
by lxybenjamin » Fri Mar 07, 2008 10:26 pm

1 Replies

6445 Views

Last post by admin
Tue Mar 11, 2008 3:58 pm
collective abort

Last post by zhangyg « Sun Mar 02, 2008 12:13 pm
Replies: 5
by zhangyg » Fri Feb 29, 2008 7:02 am

5 Replies

11456 Views

Last post by zhangyg
Sun Mar 02, 2008 12:13 pm
The way to optimize spin while fixing cell geometry

Last post by admin « Mon Feb 25, 2008 2:45 pm
Replies: 1
by tak » Sun Feb 24, 2008 10:12 pm

1 Replies

6315 Views

Last post by admin
Mon Feb 25, 2008 2:45 pm
retain N= 1 mean eig=*****,what's the meaning of *****

Last post by fegg7502 « Fri Feb 22, 2008 8:19 am
Replies: 2
by fegg7502 » Fri Feb 15, 2008 1:40 pm

2 Replies

11450 Views

Last post by fegg7502
Fri Feb 22, 2008 8:19 am
LAPACK: Routine ZPOTRF failed!

Last post by admin « Tue Feb 19, 2008 11:12 am
Replies: 1
by lqzhang » Mon Feb 18, 2008 9:50 pm

1 Replies

7890 Views

Last post by admin
Tue Feb 19, 2008 11:12 am
pardens close error

Last post by Danny « Wed Feb 13, 2008 5:05 pm
Replies: 6
by Danny » Mon Feb 04, 2008 2:26 pm

6 Replies

12927 Views

Last post by Danny
Wed Feb 13, 2008 5:05 pm

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