Using VASP

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LDAUTYPE=3

Last post by Danny « Tue Mar 11, 2008 12:48 pm
Replies: 1
by Danny » Mon Mar 10, 2008 10:36 pm

1 Replies

4889 Views

Last post by Danny
Tue Mar 11, 2008 12:48 pm
Germanium + Bandgab: LDA+U?

Last post by Danny « Tue Mar 11, 2008 12:36 pm
Replies: 1
by Danny » Tue Feb 26, 2008 2:58 pm

1 Replies

3566 Views

Last post by Danny
Tue Mar 11, 2008 12:36 pm
non-collinear calculation:beginners problem

Last post by rudra-b « Tue Mar 11, 2008 3:14 am
Replies: 1
by rudra-b » Fri Mar 07, 2008 4:46 am

1 Replies

4156 Views

Last post by rudra-b
Tue Mar 11, 2008 3:14 am
How do I know NEB is done and ready to plot the barrier?

Last post by christine1201 « Mon Mar 10, 2008 9:02 pm
Replies: 3
by ashokneb » Fri Feb 01, 2008 4:01 am

3 Replies

5750 Views

Last post by christine1201
Mon Mar 10, 2008 9:02 pm
About ts(transition state) and NEB

Last post by fegg7502 « Fri Mar 07, 2008 12:55 am
Replies: 2
by fegg7502 » Thu Mar 06, 2008 3:20 pm

2 Replies

6153 Views

Last post by fegg7502
Fri Mar 07, 2008 12:55 am
GGA Calculation

Last post by lcyin « Wed Mar 05, 2008 7:09 am
Replies: 3
by saswata » Tue Jan 29, 2008 3:47 am

3 Replies

5446 Views

Last post by lcyin
Wed Mar 05, 2008 7:09 am
Help!

Last post by lcyin « Wed Mar 05, 2008 12:46 am
Replies: 1
by xfh » Thu Feb 28, 2008 1:42 pm

1 Replies

3801 Views

Last post by lcyin
Wed Mar 05, 2008 12:46 am
Convergence with respect to cut-off energy in TiO2 and MgO

Last post by admin « Mon Mar 03, 2008 3:01 pm
Replies: 1
by lle » Thu Feb 28, 2008 2:59 pm

1 Replies

5222 Views

Last post by admin
Mon Mar 03, 2008 3:01 pm
local minima

Last post by admin « Mon Mar 03, 2008 2:41 pm
Replies: 1
by TAT » Fri Feb 29, 2008 4:29 pm

1 Replies

3411 Views

Last post by admin
Mon Mar 03, 2008 2:41 pm
Negative coordinates in POSCAR??

Last post by supert « Mon Mar 03, 2008 8:59 am
Replies: 2
by helvetico » Tue Nov 13, 2007 4:28 pm

2 Replies

5574 Views

Last post by supert
Mon Mar 03, 2008 8:59 am
Vacuum space for surface energy comparison

Last post by forsdan « Thu Feb 28, 2008 11:01 am
Replies: 2
by tak » Wed Feb 27, 2008 10:52 pm

2 Replies

7783 Views

Last post by forsdan
Thu Feb 28, 2008 11:01 am
Spin optimization

Last post by forsdan « Wed Feb 27, 2008 11:43 pm
Replies: 1
by tak » Wed Feb 27, 2008 10:30 pm

1 Replies

3886 Views

Last post by forsdan
Wed Feb 27, 2008 11:43 pm
Interpretion of DOS (eigenvalues vs. total energy)

Last post by forsdan « Wed Feb 27, 2008 12:03 pm
Replies: 2
by forsdan » Fri Feb 15, 2008 3:40 pm

2 Replies

4709 Views

Last post by forsdan
Wed Feb 27, 2008 12:03 pm
Hessian matrix calculation

Last post by admin « Wed Feb 27, 2008 11:20 am
Replies: 1
by Lecuyern » Mon Feb 25, 2008 8:09 pm

1 Replies

4348 Views

Last post by admin
Wed Feb 27, 2008 11:20 am
work function calculation

Last post by Jiaye Li « Sat Feb 23, 2008 9:46 am
Replies: 2
by Jiaye Li » Tue Feb 19, 2008 7:52 am

2 Replies

4415 Views

Last post by Jiaye Li
Sat Feb 23, 2008 9:46 am
Convergence problem in electronic relaxation of surface slab

Last post by admin « Fri Feb 22, 2008 1:22 pm
Replies: 3
by cwandtj » Wed Feb 20, 2008 8:23 pm

3 Replies

11610 Views

Last post by admin
Fri Feb 22, 2008 1:22 pm
which software is good for visualization of CHGCAR result on Ubuntu 7.10 system?

Last post by job « Thu Feb 21, 2008 12:51 pm
Replies: 2
by lqzhang » Thu Feb 14, 2008 3:55 am

2 Replies

5471 Views

Last post by job
Thu Feb 21, 2008 12:51 pm
NEB: tangent and chain-force are NaN for the last image

Last post by linpo « Wed Feb 20, 2008 7:01 pm
Replies: 2
by linpo » Wed Feb 20, 2008 5:35 pm

2 Replies

5435 Views

Last post by linpo
Wed Feb 20, 2008 7:01 pm
Questions about MAGMOM-tag / CHGCAR file

Last post by admin « Wed Feb 20, 2008 8:06 am
Replies: 4
by boris » Wed Jan 16, 2008 2:30 pm

4 Replies

8204 Views

Last post by admin
Wed Feb 20, 2008 8:06 am
Thermodynamic integration

Last post by mf081 « Tue Feb 19, 2008 3:44 pm
Replies: 3
by mf081 » Fri Feb 01, 2008 3:26 pm

3 Replies

5405 Views

Last post by mf081
Tue Feb 19, 2008 3:44 pm

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