Using VASP

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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

1821 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

2917 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

1868 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

1879 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

4216 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

3440 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

2379 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

1958 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

2910 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

3297 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

3083 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

2416 Views

Last post by gbal
Thu May 18, 2017 9:54 am
Band crossing in MD

Last post by tfrankcombe « Mon May 15, 2017 2:33 am

by tfrankcombe » Mon May 15, 2017 2:33 am

0 Replies

2154 Views

Last post by tfrankcombe
Mon May 15, 2017 2:33 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

2302 Views

Last post by vunazarov
Sun May 07, 2017 2:03 am
Geometry relaxation with external electric field

Last post by admin « Wed Apr 19, 2017 10:29 am
Replies: 3
by anton » Wed Mar 15, 2017 10:53 am

3 Replies

5158 Views

Last post by admin
Wed Apr 19, 2017 10:29 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

2943 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

1925 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

2937 Views

Last post by call_me_Al
Tue Mar 07, 2017 7:44 pm
Scaling behavior of ACFDT-RPA and low-scaling version

Last post by kelum « Fri Mar 03, 2017 10:26 am
Replies: 3
by ehermes » Tue Feb 28, 2017 7:33 pm

3 Replies

2573 Views

Last post by kelum
Fri Mar 03, 2017 10:26 am
External pressure in NPT run

Last post by admin « Thu Feb 16, 2017 11:03 am
Replies: 1
by skureshi » Wed Feb 15, 2017 8:36 pm

1 Replies

4595 Views

Last post by admin
Thu Feb 16, 2017 11:03 am

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