Using VASP

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Bandstructure using HSE06 functional

Last post by jmullen « Wed Dec 07, 2016 7:44 pm
Replies: 3
by deepashri » Thu Nov 17, 2016 8:30 am

3 Replies

3225 Views

Last post by jmullen
Wed Dec 07, 2016 7:44 pm
POSCAR for extended solids

Last post by alex « Fri Nov 25, 2016 9:46 am
Replies: 4
by call_me_Al » Tue Nov 22, 2016 6:42 pm

4 Replies

3016 Views

Last post by alex
Fri Nov 25, 2016 9:46 am
Comparing energies of calculations with different ISMEAR

Last post by smattsson « Thu Nov 10, 2016 3:53 pm
Replies: 3
by smattsson » Wed Sep 28, 2016 3:17 pm

3 Replies

4406 Views

Last post by smattsson
Thu Nov 10, 2016 3:53 pm
atomic position - AFm

Last post by admin « Thu Nov 10, 2016 10:25 am
Replies: 1
by rrpalanichamy » Wed Nov 09, 2016 1:35 pm

1 Replies

1893 Views

Last post by admin
Thu Nov 10, 2016 10:25 am
ab-initio MD to simulate SW defect in 2D system

Last post by psriv « Mon Oct 31, 2016 1:58 am
Replies: 4
by psriv » Tue Oct 25, 2016 9:09 am

4 Replies

2491 Views

Last post by psriv
Mon Oct 31, 2016 1:58 am
magnetic moment for LiMn1.5Ni0.5O4

Last post by cpp6f « Wed Oct 26, 2016 8:51 pm
Replies: 1
by mhankel » Tue Oct 04, 2016 1:21 am

1 Replies

3076 Views

Last post by cpp6f
Wed Oct 26, 2016 8:51 pm
definition of total local potential

Last post by cpp6f « Wed Oct 26, 2016 8:41 pm
Replies: 1
by 5-903 » Wed Oct 05, 2016 5:33 pm

1 Replies

3291 Views

Last post by cpp6f
Wed Oct 26, 2016 8:41 pm
HSE+ISPIN=2 calculations in cu2o

Last post by leisy « Tue Oct 11, 2016 9:29 am
Replies: 4
by leisy » Tue Sep 20, 2016 5:20 am

4 Replies

3537 Views

Last post by leisy
Tue Oct 11, 2016 9:29 am
Perform Wannier Projection with Parallelization

Last post by admin « Tue Sep 13, 2016 3:39 pm
Replies: 2
by davalenciah » Sat Aug 13, 2016 8:05 pm

2 Replies

2848 Views

Last post by admin
Tue Sep 13, 2016 3:39 pm
Gibbs Free Energy and VASP

Last post by admin « Fri Aug 19, 2016 12:13 pm
Replies: 1
by markmick » Tue Aug 09, 2016 5:54 pm

1 Replies

6375 Views

Last post by admin
Fri Aug 19, 2016 12:13 pm
ALGO = Exact not running for optical properties

Last post by M Dave « Fri Aug 19, 2016 9:41 am
Replies: 2
by M Dave » Fri Aug 12, 2016 7:53 am

2 Replies

3247 Views

Last post by M Dave
Fri Aug 19, 2016 9:41 am
the codes about force calculation

Last post by admin « Thu Aug 18, 2016 10:28 am
Replies: 1
by wji » Thu Aug 18, 2016 10:04 am

1 Replies

1658 Views

Last post by admin
Thu Aug 18, 2016 10:28 am
Stopping ionic relaxation

Last post by alex « Wed Aug 17, 2016 1:29 pm
Replies: 3
by dholec » Sat Aug 13, 2016 10:30 am

3 Replies

4945 Views

Last post by alex
Wed Aug 17, 2016 1:29 pm
internal pressure of the system during NVT run

Last post by tfrankcombe « Thu Aug 11, 2016 1:20 am
Replies: 1
by skureshi » Wed Aug 03, 2016 9:43 pm

1 Replies

2460 Views

Last post by tfrankcombe
Thu Aug 11, 2016 1:20 am
How to perform GW calculations in VASP?

Last post by sandeep.kumar « Mon Aug 08, 2016 5:47 am
Replies: 2
by sandeep.kumar » Tue Aug 02, 2016 4:33 pm

2 Replies

2929 Views

Last post by sandeep.kumar
Mon Aug 08, 2016 5:47 am
Visualization of Molecular Orbitals from VASP calculation

Last post by doris « Wed Jul 27, 2016 4:52 pm
Replies: 1
by debmalya760 » Sun Jul 24, 2016 9:07 am

1 Replies

4110 Views

Last post by doris
Wed Jul 27, 2016 4:52 pm
Can GW for system which appears to be metallic be accurate?

Last post by askhetan « Mon Jul 25, 2016 6:00 pm
Replies: 1
by askhetan » Wed Jun 29, 2016 12:00 pm

1 Replies

1833 Views

Last post by askhetan
Mon Jul 25, 2016 6:00 pm
IBRION 6 for single-layered materials

Last post by admin « Mon Jul 25, 2016 10:23 am
Replies: 1
by spicykamal » Fri Jul 22, 2016 11:07 pm

1 Replies

1643 Views

Last post by admin
Mon Jul 25, 2016 10:23 am
What happens if you skip the diagonalisation step in GW ?

Last post by askhetan « Fri Jul 15, 2016 1:15 pm
Replies: 2
by askhetan » Wed Jul 13, 2016 9:28 pm

2 Replies

2021 Views

Last post by askhetan
Fri Jul 15, 2016 1:15 pm
p4vasp

Last post by askhetan « Mon Jul 11, 2016 10:58 am
Replies: 2
by hongbiao » Wed Jun 22, 2016 6:47 pm

2 Replies

2678 Views

Last post by askhetan
Mon Jul 11, 2016 10:58 am

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