Using VASP

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Convergence Problem in NEB calculations.

Last post by magnon963 « Sat Jan 14, 2012 2:30 pm
Replies: 2
by magnon963 » Wed Jan 11, 2012 1:26 pm

2 Replies

4497 Views

Last post by magnon963
Sat Jan 14, 2012 2:30 pm
Error EDDDAV: Call to ZHEGV failed. Returncode = 25 2 8

Last post by Venkatesh Botu « Wed Jan 11, 2012 5:01 pm
Replies: 2
by rashmi » Thu Jun 16, 2011 9:07 am

2 Replies

4299 Views

Last post by Venkatesh Botu
Wed Jan 11, 2012 5:01 pm
Faster way to calculate isotopic vibration frequencies?

Last post by tanggara « Tue Jan 10, 2012 5:38 pm
Replies: 4
by tanggara » Thu Jan 05, 2012 7:53 pm

4 Replies

3810 Views

Last post by tanggara
Tue Jan 10, 2012 5:38 pm
augmentation part

Last post by admin « Mon Jan 09, 2012 1:24 pm
Replies: 1
by apple » Sat Jan 07, 2012 1:28 am

1 Replies

2903 Views

Last post by admin
Mon Jan 09, 2012 1:24 pm
magnetization

Last post by apple « Mon Jan 09, 2012 5:15 am
Replies: 2
by apple » Sat Jan 07, 2012 2:02 am

2 Replies

3157 Views

Last post by apple
Mon Jan 09, 2012 5:15 am
Is the higher the ENCUT, the higher the accuracy we get?

Last post by KurtG « Fri Jan 06, 2012 4:02 pm
Replies: 2
by KurtG » Fri Jan 06, 2012 5:16 am

2 Replies

4299 Views

Last post by KurtG
Fri Jan 06, 2012 4:02 pm
HSE calculation

Last post by magnon963 « Fri Jan 06, 2012 7:06 am
Replies: 2
by magnon963 » Sat Dec 31, 2011 5:55 am

2 Replies

2856 Views

Last post by magnon963
Fri Jan 06, 2012 7:06 am
constrained LDA

Last post by tekalign « Thu Jan 05, 2012 5:51 pm
Replies: 6
by linglin » Sat May 24, 2008 12:51 pm

6 Replies

6528 Views

Last post by tekalign
Thu Jan 05, 2012 5:51 pm
Calculating Simulated STM

Last post by admin « Wed Jan 04, 2012 5:16 pm
Replies: 7
by sjensen313 » Mon Dec 19, 2011 7:42 pm

7 Replies

9659 Views

Last post by admin
Wed Jan 04, 2012 5:16 pm
Should I use the WAVECAR and CHGCAR to a static self-consistent calculation?

Last post by admin « Wed Jan 04, 2012 4:45 pm
Replies: 1
by dyc_2008 » Fri Dec 23, 2011 9:26 am

1 Replies

2639 Views

Last post by admin
Wed Jan 04, 2012 4:45 pm
binding energy

Last post by admin « Wed Jan 04, 2012 4:35 pm
Replies: 1
by apple » Sat Dec 31, 2011 11:35 pm

1 Replies

2445 Views

Last post by admin
Wed Jan 04, 2012 4:35 pm
Ultra Soft PP

Last post by admin « Wed Jan 04, 2012 4:28 pm
Replies: 1
by mayankaditya » Fri Dec 30, 2011 5:19 pm

1 Replies

2151 Views

Last post by admin
Wed Jan 04, 2012 4:28 pm
Visualizing MOs?

Last post by tlchan « Mon Jan 02, 2012 5:08 am
Replies: 2
by Synergy » Thu Dec 22, 2011 10:28 pm

2 Replies

3585 Views

Last post by tlchan
Mon Jan 02, 2012 5:08 am
[Q] band structure calculation with spin-orbit interaction

Last post by einsteinn « Fri Dec 30, 2011 3:02 pm
Replies: 1
by sondon » Tue Sep 07, 2010 4:21 pm

1 Replies

6431 Views

Last post by einsteinn
Fri Dec 30, 2011 3:02 pm
Fat band plot

Last post by mforti « Tue Dec 27, 2011 3:35 am
Replies: 6
by leostorm10 » Tue Jun 14, 2011 8:56 pm

6 Replies

23480 Views

Last post by mforti
Tue Dec 27, 2011 3:35 am
Cu doped ZnOnws can not converge

Last post by Danny « Fri Dec 23, 2011 3:08 pm
Replies: 1
by theseguys » Thu Dec 22, 2011 4:22 pm

1 Replies

2352 Views

Last post by Danny
Fri Dec 23, 2011 3:08 pm
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

10673 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

4487 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

3625 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

2182 Views

Last post by tlchan
Mon Dec 12, 2011 3:47 am

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