Using VASP

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Energy is not converged with HSE06 under polarized-system

Last post by alex « Tue Sep 26, 2017 11:34 am
Replies: 5
by VASP001 » Mon Sep 11, 2017 4:30 am

5 Replies

6407 Views

Last post by alex
Tue Sep 26, 2017 11:34 am
Hessian matrix IBRION=6

Last post by alex « Sat Sep 09, 2017 8:46 am
Replies: 3
by Tobias Kraemer » Wed Aug 23, 2017 12:22 pm

3 Replies

6885 Views

Last post by alex
Sat Sep 09, 2017 8:46 am
Self-Consistent Hybrid functional in VASP

Last post by debmalya760 « Fri Aug 11, 2017 7:05 pm
Replies: 4
by debmalya760 » Tue Jul 18, 2017 7:11 pm

4 Replies

6021 Views

Last post by debmalya760
Fri Aug 11, 2017 7:05 pm
USPP for fractional Hydrogen?

Last post by admin « Thu Jul 13, 2017 11:00 am
Replies: 1
by vlordi » Wed Jul 12, 2017 1:11 am

1 Replies

3238 Views

Last post by admin
Thu Jul 13, 2017 11:00 am
DFT calclulation of Carbonyl groups

Last post by admin « Wed Jun 21, 2017 7:57 am
Replies: 1
by skureshi » Tue Jun 20, 2017 9:06 pm

1 Replies

3242 Views

Last post by admin
Wed Jun 21, 2017 7:57 am
RWIGS: Angstrom or wigner-seitz radius (au A)

Last post by admin « Thu Jun 08, 2017 1:33 pm
Replies: 1
by raminans » Thu Apr 27, 2017 8:25 pm

1 Replies

5755 Views

Last post by admin
Thu Jun 08, 2017 1:33 pm
Carrier doper and NELECT

Last post by admin « Thu Jun 08, 2017 1:31 pm
Replies: 1
by konda.physics@gmail.com » Tue May 02, 2017 8:34 am

1 Replies

3404 Views

Last post by admin
Thu Jun 08, 2017 1:31 pm
Why Pt has electron occupations in p-orbitals

Last post by admin « Thu Jun 08, 2017 1:29 pm
Replies: 1
by sjtuzhanglei » Wed May 03, 2017 4:49 am

1 Replies

3621 Views

Last post by admin
Thu Jun 08, 2017 1:29 pm
Large imaginary modes for H2

Last post by admin « Thu Jun 08, 2017 1:26 pm
Replies: 4
by Tobias Kraemer » Wed Apr 05, 2017 11:16 am

4 Replies

7762 Views

Last post by admin
Thu Jun 08, 2017 1:26 pm
Program received signal SIGSEGV: Segmentation fault - invali

Last post by admin « Thu Jun 08, 2017 1:23 pm
Replies: 1
by VASP001 » Sun Jun 04, 2017 2:43 pm

1 Replies

5329 Views

Last post by admin
Thu Jun 08, 2017 1:23 pm
EELS calculation

Last post by amirs « Tue Jun 06, 2017 5:07 pm
Replies: 1
by ashima29 » Fri May 26, 2017 6:04 am

1 Replies

3995 Views

Last post by amirs
Tue Jun 06, 2017 5:07 pm
Why does Nd_3 has 11 valence electrons while Gd_3 has 9?

Last post by admin « Tue Jun 06, 2017 2:22 pm
Replies: 1
by byin » Fri Jun 02, 2017 2:24 pm

1 Replies

3631 Views

Last post by admin
Tue Jun 06, 2017 2:22 pm
Energy of free atom

Last post by tfrankcombe « Wed May 24, 2017 9:59 pm
Replies: 1
by satish2414 » Tue May 23, 2017 11:36 pm

1 Replies

4554 Views

Last post by tfrankcombe
Wed May 24, 2017 9:59 pm
BEEF-vdW and mBEEF functional

Last post by admin « Thu May 18, 2017 10:11 am
Replies: 1
by annagarden » Wed May 17, 2017 2:53 am

1 Replies

5186 Views

Last post by admin
Thu May 18, 2017 10:11 am
Increasing Density of Dielectric Function

Last post by gbal « Thu May 18, 2017 10:10 am
Replies: 3
by aruth » Mon Mar 20, 2017 6:58 pm

3 Replies

5743 Views

Last post by gbal
Thu May 18, 2017 10:10 am
LOPTICS output with vasp.5.4.4

Last post by gbal « Thu May 18, 2017 9:54 am
Replies: 1
by call_me_Al » Fri May 05, 2017 11:34 am

1 Replies

4215 Views

Last post by gbal
Thu May 18, 2017 9:54 am
smearing tuning

Last post by vunazarov « Sun May 07, 2017 2:03 am
Replies: 2
by vunazarov » Tue May 02, 2017 9:14 am

2 Replies

4417 Views

Last post by vunazarov
Sun May 07, 2017 2:03 am
Transferability of van der Waals parameters across schemes

Last post by admin « Thu Apr 06, 2017 7:47 am
Replies: 3
by hipertrofia » Thu Mar 30, 2017 9:27 am

3 Replies

5433 Views

Last post by admin
Thu Apr 06, 2017 7:47 am
Two questions regarding MP2 calculations

Last post by holmste1 « Tue Mar 28, 2017 8:12 am
Replies: 1
by holmste1 » Wed Feb 01, 2017 12:08 pm

1 Replies

3537 Views

Last post by holmste1
Tue Mar 28, 2017 8:12 am
correct use of FERWE and LOPTICS

Last post by call_me_Al « Tue Mar 07, 2017 7:44 pm
Replies: 3
by call_me_Al » Sun Feb 26, 2017 5:31 pm

3 Replies

6153 Views

Last post by call_me_Al
Tue Mar 07, 2017 7:44 pm

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