Using VASP

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Tutorial for VASP2WANNIER90

Last post by tlchan « Sat Jan 28, 2012 4:45 am
Replies: 1
by spakinfo » Wed Jan 25, 2012 2:25 pm

1 Replies

2325 Views

Last post by tlchan
Sat Jan 28, 2012 4:45 am
Gibbs free energies of molecules/reactions

Last post by alex « Fri Jan 27, 2012 10:00 am
Replies: 1
by dr.don80 » Fri Jan 27, 2012 12:41 am

1 Replies

1933 Views

Last post by alex
Fri Jan 27, 2012 10:00 am
about the formation energy calculated by vasp

Last post by tlchan « Tue Jan 24, 2012 4:40 am
Replies: 1
by utimasa » Thu Jan 19, 2012 2:51 pm

1 Replies

4618 Views

Last post by tlchan
Tue Jan 24, 2012 4:40 am
Quickly question...

Last post by admin « Fri Jan 20, 2012 11:43 am
Replies: 1
by rezorva » Thu Jan 19, 2012 10:54 am

1 Replies

1428 Views

Last post by admin
Fri Jan 20, 2012 11:43 am
Geometry optimization of BCN-sheets....

Last post by Danny « Thu Jan 19, 2012 3:41 pm
Replies: 1
by rezorva » Wed Jan 18, 2012 10:36 pm

1 Replies

1618 Views

Last post by Danny
Thu Jan 19, 2012 3:41 pm
Vasp Problem...

Last post by rezorva « Wed Jan 18, 2012 10:23 pm
Replies: 5
by rezorva » Tue Jan 17, 2012 2:04 pm

5 Replies

2651 Views

Last post by rezorva
Wed Jan 18, 2012 10:23 pm
MD simulation - print out velocities at each time step

Last post by graeme « Mon Jan 16, 2012 7:57 pm
Replies: 3
by halinh » Thu Jan 12, 2012 1:32 pm

3 Replies

2509 Views

Last post by graeme
Mon Jan 16, 2012 7:57 pm
memory requirement ....

Last post by Danny « Mon Jan 16, 2012 2:02 pm
Replies: 6
by crajesh » Fri Jan 13, 2012 6:27 am

6 Replies

5937 Views

Last post by Danny
Mon Jan 16, 2012 2:02 pm
Dipol moment clarification

Last post by tanggara « Sun Jan 15, 2012 3:58 pm
Replies: 1
by tanggara » Fri Jan 13, 2012 5:15 pm

1 Replies

2100 Views

Last post by tanggara
Sun Jan 15, 2012 3:58 pm
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

3418 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

3306 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

2520 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

2041 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

2172 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

3143 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

1918 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

4825 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

7700 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

1688 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

1596 Views

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

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