Using VASP

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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

5348 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

3519 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

5733 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

8004 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

4007 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

4850 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

4456 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

4548 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

11849 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

5607 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

5600 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

8457 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

5600 Views

Last post by mf081
Tue Feb 19, 2008 3:44 pm
Can we reproduce Heli(or screw)magnetism?

Last post by forsdan « Sat Feb 16, 2008 8:34 am
Replies: 1
by againsmile » Fri Feb 15, 2008 8:10 pm

1 Replies

3741 Views

Last post by forsdan
Sat Feb 16, 2008 8:34 am
setting initial velocities

Last post by admin « Fri Feb 15, 2008 9:20 am
Replies: 1
by cdt9f » Thu Feb 14, 2008 5:02 pm

1 Replies

3663 Views

Last post by admin
Fri Feb 15, 2008 9:20 am
install vmd on ubuntu 7.10, no error message, could not work

Last post by lqzhang « Thu Feb 14, 2008 10:33 pm
Replies: 1
by lqzhang » Thu Feb 14, 2008 3:53 pm

1 Replies

4829 Views

Last post by lqzhang
Thu Feb 14, 2008 10:33 pm
MAGMOM tag

Last post by boris « Thu Feb 14, 2008 12:01 pm
Replies: 4
by zlch5 » Wed Feb 13, 2008 4:49 am

4 Replies

8642 Views

Last post by boris
Thu Feb 14, 2008 12:01 pm
stress unit convertion from kB to GPa? potcar for He?

Last post by forsdan « Thu Feb 14, 2008 9:25 am
Replies: 1
by lqzhang » Thu Feb 14, 2008 3:51 am

1 Replies

7090 Views

Last post by forsdan
Thu Feb 14, 2008 9:25 am
Magnetic moment

Last post by forsdan « Sun Feb 10, 2008 7:25 pm
Replies: 1
by saswata » Sun Feb 10, 2008 4:48 am

1 Replies

5551 Views

Last post by forsdan
Sun Feb 10, 2008 7:25 pm
relax problem

Last post by admin « Fri Feb 08, 2008 10:16 am
Replies: 1
by rudra-b » Fri Feb 08, 2008 3:38 am

1 Replies

3671 Views

Last post by admin
Fri Feb 08, 2008 10:16 am

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