Using VASP

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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

4432 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

5706 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

12852 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

5055 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

9680 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

5867 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

6892 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

3324 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

3425 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

2874 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

4225 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

3761 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

4463 Views

Last post by boris
Wed Feb 10, 2010 9:26 am
band-structure calculation using GWA

Last post by giacomo giorgi « Wed Feb 10, 2010 2:50 am
Replies: 3
by motonaka » Thu May 28, 2009 6:20 am

3 Replies

6784 Views

Last post by giacomo giorgi
Wed Feb 10, 2010 2:50 am
CO on Cu using DFT+U

Last post by kpkuhl « Mon Feb 08, 2010 10:41 pm
Replies: 4
by kpkuhl » Wed Feb 03, 2010 8:04 pm

4 Replies

6103 Views

Last post by kpkuhl
Mon Feb 08, 2010 10:41 pm
Phonon modes calculation at Gamma point

Last post by ynwu « Mon Feb 08, 2010 10:35 pm
Replies: 3
by ynwu » Fri Jan 29, 2010 2:59 pm

3 Replies

4694 Views

Last post by ynwu
Mon Feb 08, 2010 10:35 pm
zero point energy

Last post by forsdan « Mon Feb 08, 2010 7:30 pm
Replies: 4
by minyork » Wed Oct 24, 2007 4:31 pm

4 Replies

6698 Views

Last post by forsdan
Mon Feb 08, 2010 7:30 pm
distance between images in NEB?

Last post by forsdan « Mon Feb 08, 2010 7:01 pm
Replies: 1
by d-farrell2 » Mon Feb 08, 2010 4:03 pm

1 Replies

3629 Views

Last post by forsdan
Mon Feb 08, 2010 7:01 pm
Is POTCAR(PAW) included the relativistic effects?

Last post by panda « Fri Feb 05, 2010 7:14 pm
Replies: 8
by pga » Tue Feb 28, 2006 4:54 pm

8 Replies

15640 Views

Last post by panda
Fri Feb 05, 2010 7:14 pm
calculate the basic parameter of Si molecule

Last post by panda « Fri Feb 05, 2010 7:10 pm
Replies: 2
by sanjaysahare20 » Wed Feb 03, 2010 11:11 am

2 Replies

3296 Views

Last post by panda
Fri Feb 05, 2010 7:10 pm

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