Using VASP

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HF convergence problem

Last post by wcwang « Fri Mar 05, 2010 4:43 pm
Replies: 5
by wcwang » Sun Feb 28, 2010 7:37 pm

5 Replies

4637 Views

Last post by wcwang
Fri Mar 05, 2010 4:43 pm
ZnO polar surfaces

Last post by giacomo giorgi « Fri Mar 05, 2010 1:27 am
Replies: 3
by giacomo giorgi » Fri Feb 26, 2010 10:18 am

3 Replies

4117 Views

Last post by giacomo giorgi
Fri Mar 05, 2010 1:27 am
Non-collinear magnetism Problem

Last post by admin « Thu Mar 04, 2010 4:58 pm
Replies: 2
by valsa_mc » Tue Mar 02, 2010 10:49 am

2 Replies

4812 Views

Last post by admin
Thu Mar 04, 2010 4:58 pm
Caculation of DOS and band structure need ionic relaxation?

Last post by admin « Thu Mar 04, 2010 4:48 pm
Replies: 4
by opvu » Fri May 12, 2006 2:33 am

4 Replies

5219 Views

Last post by admin
Thu Mar 04, 2010 4:48 pm
compare DOS of different runs

Last post by kristen « Tue Mar 02, 2010 5:47 am
Replies: 5
by phil » Tue Aug 22, 2006 11:33 am

5 Replies

4708 Views

Last post by kristen
Tue Mar 02, 2010 5:47 am
Error on read CHGCAR

Last post by alexandre « Fri Feb 26, 2010 7:06 pm
Replies: 6
by alexandre » Wed Feb 24, 2010 1:40 pm

6 Replies

8842 Views

Last post by alexandre
Fri Feb 26, 2010 7:06 pm
NEB calculation

Last post by ccccc « Thu Feb 25, 2010 3:35 pm
Replies: 4
by ccccc » Thu Feb 25, 2010 9:10 am

4 Replies

3656 Views

Last post by ccccc
Thu Feb 25, 2010 3:35 pm
How to take macroscopic-averaged electrostatic potential?

Last post by alex « Thu Feb 25, 2010 8:01 am
Replies: 1
by bruent » Thu Feb 25, 2010 5:48 am

1 Replies

3653 Views

Last post by alex
Thu Feb 25, 2010 8:01 am
vtotav.f tool

Last post by bruent « Thu Feb 25, 2010 5:42 am
Replies: 1
by monoj » Fri Feb 12, 2010 12:02 pm

1 Replies

5033 Views

Last post by bruent
Thu Feb 25, 2010 5:42 am
Calculation at Gamma Point (Hexagonal Cell)

Last post by tyson « Tue Feb 23, 2010 9:59 pm
Replies: 2
by tyson » Mon Feb 22, 2010 10:48 pm

2 Replies

11801 Views

Last post by tyson
Tue Feb 23, 2010 9:59 pm
Empty DOSCAR & EIGENVAL files for GW0 Calculations?

Last post by Mahlaga « Tue Feb 23, 2010 10:15 am
Replies: 3
by Mahlaga » Mon Feb 22, 2010 1:08 pm

3 Replies

4183 Views

Last post by Mahlaga
Tue Feb 23, 2010 10:15 am
convergence of total energy with respect to cutoff and no of kpoints

Last post by dnumb « Thu Feb 18, 2010 3:56 pm
Replies: 7
by Borninger » Mon Nov 13, 2006 10:03 am

7 Replies

7829 Views

Last post by dnumb
Thu Feb 18, 2010 3:56 pm
How do I calculate accurate DOS?

Last post by boris « Wed Feb 17, 2010 7:14 am
Replies: 4
by sch28181 » Fri Feb 12, 2010 6:39 am

4 Replies

4661 Views

Last post by boris
Wed Feb 17, 2010 7:14 am
question on PDOS analysis

Last post by physicalattraction « Tue Feb 16, 2010 3:41 pm
Replies: 1
by luke419 » Mon Feb 15, 2010 3:29 am

1 Replies

5952 Views

Last post by physicalattraction
Tue Feb 16, 2010 3:41 pm
Determining the Single Particle Energy States for Poiont Defects

Last post by aron « Sun Feb 14, 2010 4:34 pm
Replies: 1
by tommy91779 » Wed Feb 10, 2010 8:42 pm

1 Replies

2547 Views

Last post by aron
Sun Feb 14, 2010 4:34 pm
question on berry phase calculation

Last post by Shahla Chowdhury « Thu Feb 11, 2010 10:35 pm
Replies: 1
by yingma » Mon May 11, 2009 2:21 am

1 Replies

2730 Views

Last post by Shahla Chowdhury
Thu Feb 11, 2010 10:35 pm
U in POTPAR

Last post by boris « Thu Feb 11, 2010 8:10 am
Replies: 1
by rudra-b » Wed Feb 10, 2010 4:27 pm

1 Replies

2144 Views

Last post by boris
Thu Feb 11, 2010 8:10 am
Is there a way to 'lock' molecules as a group during relaxation/dynamics?

Last post by peterklaver « Wed Feb 10, 2010 8:18 pm
Replies: 3
by peterklaver » Fri Jan 29, 2010 11:24 am

3 Replies

3369 Views

Last post by peterklaver
Wed Feb 10, 2010 8:18 pm
HSE and Ultrasoft

Last post by miaoms « Wed Feb 10, 2010 5:43 pm
Replies: 2
by miaoms » Wed Feb 10, 2010 12:18 am

2 Replies

2952 Views

Last post by miaoms
Wed Feb 10, 2010 5:43 pm
Units of LDAUU

Last post by boris « Wed Feb 10, 2010 9:26 am
Replies: 3
by kpkuhl » Mon Feb 08, 2010 10:43 pm

3 Replies

3568 Views

Last post by boris
Wed Feb 10, 2010 9:26 am

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