Using VASP

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Orbitals calculation in MD-simulations

Last post by merzuk.kaltak « Mon Mar 30, 2020 12:56 pm
Replies: 3
by Dragonling » Tue Mar 24, 2020 5:27 pm

3 Replies

3225 Views

Last post by merzuk.kaltak
Mon Mar 30, 2020 12:56 pm
"Planned" vs "present" VASP6 features, automatic params for hybrid functionals

Last post by merzuk.kaltak « Mon Mar 30, 2020 12:48 pm
Replies: 1
by mkhorton » Fri Feb 07, 2020 12:35 am

1 Replies

2655 Views

Last post by merzuk.kaltak
Mon Mar 30, 2020 12:48 pm
vasp/5.5.4-omc submission script

Last post by merzuk.kaltak « Mon Mar 30, 2020 9:44 am
Replies: 1
by nicola_zagni » Wed Mar 11, 2020 1:07 pm

1 Replies

2870 Views

Last post by merzuk.kaltak
Mon Mar 30, 2020 9:44 am
AFM and magnetic constraint

Last post by merzuk.kaltak « Mon Mar 30, 2020 9:38 am
Replies: 1
by chandani_nandadasa1 » Sun Mar 29, 2020 8:55 pm

1 Replies

2373 Views

Last post by merzuk.kaltak
Mon Mar 30, 2020 9:38 am
Unit in CVTOT

Last post by merzuk.kaltak « Mon Mar 30, 2020 9:36 am
Replies: 1
by leo_ma55 » Thu Mar 12, 2020 10:41 am

1 Replies

2259 Views

Last post by merzuk.kaltak
Mon Mar 30, 2020 9:36 am
help! trying to generate band structure of my system

Last post by merzuk.kaltak « Mon Mar 30, 2020 9:33 am
Replies: 1
by wenkai_zhang » Mon Feb 10, 2020 5:18 pm

1 Replies

2433 Views

Last post by merzuk.kaltak
Mon Mar 30, 2020 9:33 am
format of the PROCAR file

Last post by merzuk.kaltak « Mon Mar 23, 2020 3:37 pm
Replies: 3
by igor » Mon Apr 23, 2007 2:25 pm

3 Replies

5799 Views

Last post by merzuk.kaltak
Mon Mar 23, 2020 3:37 pm
internal ERROR: LINEAR_RESPONSE_DIIS matrix is zero

Last post by henrique_miranda « Mon Mar 23, 2020 11:22 am
Replies: 2
by jacekwu » Tue Feb 19, 2019 3:04 am

2 Replies

3581 Views

Last post by henrique_miranda
Mon Mar 23, 2020 11:22 am
Energy Contributions and Total Energy

Last post by maximilian_hoedl1 « Mon Mar 23, 2020 9:40 am
Replies: 2
by maximilian_hoedl1 » Fri Mar 20, 2020 3:36 pm

2 Replies

3987 Views

Last post by maximilian_hoedl1
Mon Mar 23, 2020 9:40 am
phase in PROCAR for LORBIT=12

Last post by xiaoming_wang « Tue Mar 10, 2020 8:00 pm
Replies: 3
by xiaoming_wang » Mon Feb 10, 2020 6:12 am

3 Replies

3652 Views

Last post by xiaoming_wang
Tue Mar 10, 2020 8:00 pm
Partial Pair correlation functions

Last post by henrique_miranda « Wed Mar 04, 2020 9:24 am
Replies: 2
by powert » Thu Jul 06, 2017 8:42 pm

2 Replies

3083 Views

Last post by henrique_miranda
Wed Mar 04, 2020 9:24 am
Question about phases in PROCAR

Last post by xiaoming_wang « Wed Mar 04, 2020 4:52 am
Replies: 6
by tomic » Fri Aug 23, 2013 3:42 pm

6 Replies

6179 Views

Last post by xiaoming_wang
Wed Mar 04, 2020 4:52 am
Starting an unconstrained collinear magnetism calculation from a pre-converged constrained calculation

Last post by henrique_miranda « Tue Feb 25, 2020 1:19 pm
Replies: 1
by mdh1992 » Tue Feb 25, 2020 9:51 am

1 Replies

2801 Views

Last post by henrique_miranda
Tue Feb 25, 2020 1:19 pm
Binding Energy in Hybrid system

Last post by martin.schlipf « Wed Feb 12, 2020 7:39 am
Replies: 10
by SKM » Fri Jan 10, 2020 3:00 am

10 Replies

6052 Views

Last post by martin.schlipf
Wed Feb 12, 2020 7:39 am
B3LYP issue: AGGAC vs. ALDAC

Last post by martin.schlipf « Thu Feb 06, 2020 3:56 pm
Replies: 1
by kich2018 » Fri Jan 31, 2020 5:24 am

1 Replies

2206 Views

Last post by martin.schlipf
Thu Feb 06, 2020 3:56 pm
force and energy change after static calculation

Last post by SKM « Fri Jan 31, 2020 2:12 am
Replies: 6
by mariesto » Thu Apr 09, 2009 11:16 pm

6 Replies

5723 Views

Last post by SKM
Fri Jan 31, 2020 2:12 am
Query on hydrogen adsorption energy

Last post by surinder « Mon Jan 27, 2020 6:56 am
Replies: 2
by surinder » Tue Jan 21, 2020 1:41 pm

2 Replies

3383 Views

Last post by surinder
Mon Jan 27, 2020 6:56 am
(NiO example) need help with the J2 calculation

Last post by taishan@mit.edu « Sat Jan 25, 2020 10:22 pm
Replies: 4
by taishan@mit.edu » Sun Jan 19, 2020 8:55 pm

4 Replies

3658 Views

Last post by taishan@mit.edu
Sat Jan 25, 2020 10:22 pm
which is a more reasonable way to control unpaired electrons ?

Last post by martin.schlipf « Thu Jan 23, 2020 9:57 am
Replies: 2
by zongtan_fang1 » Sun Jan 05, 2020 3:44 am

2 Replies

2995 Views

Last post by martin.schlipf
Thu Jan 23, 2020 9:57 am
how to obtain all-electron charge distribution

Last post by martin.schlipf « Thu Jan 23, 2020 9:26 am
Replies: 1
by monty-wang » Thu Jan 02, 2020 1:38 pm

1 Replies

2209 Views

Last post by martin.schlipf
Thu Jan 23, 2020 9:26 am

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