Using VASP

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Problem in the ALGO = CHI step.

Last post by henrique_miranda « Fri May 21, 2021 2:29 pm
Replies: 1
by Bikash_Patra » Thu May 13, 2021 11:42 am

1 Replies

240 Views

Last post by henrique_miranda
Fri May 21, 2021 2:29 pm
Energy jump an converging to false minimum

Last post by MBaeker « Fri May 21, 2021 6:43 am
Replies: 4
by MBaeker » Fri Apr 30, 2021 1:04 pm

4 Replies

466 Views

Last post by MBaeker
Fri May 21, 2021 6:43 am
Why is energy not constant in an NVE VASP MD simulation?

Last post by ccrook « Thu May 20, 2021 6:23 pm
Replies: 2
by ccrook » Wed May 19, 2021 6:36 pm

2 Replies

233 Views

Last post by ccrook
Thu May 20, 2021 6:23 pm
how to obtain rotationally invariant orbitals in PDOS projection

Last post by andreas.singraber « Thu May 20, 2021 10:08 am
Replies: 3
by seungjae_kwak » Wed Apr 21, 2021 12:40 pm

3 Replies

352 Views

Last post by andreas.singraber
Thu May 20, 2021 10:08 am
Why higher cutoff energy gives higher energy in transition metal oxide system

Last post by zongtan_fang1 « Wed May 19, 2021 2:49 pm
Replies: 6
by zongtan_fang1 » Wed May 12, 2021 4:01 pm

6 Replies

372 Views

Last post by zongtan_fang1
Wed May 19, 2021 2:49 pm
Calculation stopped before the first SCF step after increasing a system size

Last post by andreas.singraber « Wed May 19, 2021 7:45 am
Replies: 2
by marta_gayska » Mon May 17, 2021 8:54 pm

2 Replies

206 Views

Last post by andreas.singraber
Wed May 19, 2021 7:45 am
BSE beyond TDA

Last post by kresse_georg « Mon May 17, 2021 12:47 pm
Replies: 1
by xiaoming_wang » Thu May 06, 2021 1:15 pm

1 Replies

310 Views

Last post by kresse_georg
Mon May 17, 2021 12:47 pm
Step separation for ACFDTR calculations in VASP 6

Last post by kresse_georg « Mon May 17, 2021 8:53 am
Replies: 1
by Michael.Sluydts » Wed May 12, 2021 8:57 am

1 Replies

215 Views

Last post by kresse_georg
Mon May 17, 2021 8:53 am
Phonon calculations with IBRION=8

Last post by SKM « Tue May 11, 2021 4:25 am
Replies: 1
by deepashri » Wed Mar 08, 2017 10:30 am

1 Replies

1401 Views

Last post by SKM
Tue May 11, 2021 4:25 am
NPAR or NCORE setting for NEB

Last post by andreas.singraber « Fri May 07, 2021 12:59 pm
Replies: 1
by hlzhan » Tue May 04, 2021 5:11 am

1 Replies

297 Views

Last post by andreas.singraber
Fri May 07, 2021 12:59 pm
Metagga MS2 gives positive free energy

Last post by ferenc_karsai « Fri May 07, 2021 12:04 pm
Replies: 5
by richard_kang » Wed Apr 28, 2021 6:34 pm

5 Replies

341 Views

Last post by ferenc_karsai
Fri May 07, 2021 12:04 pm
optical properties using random phase approximation Method

Last post by ferenc_karsai « Thu May 06, 2021 5:52 am
Replies: 3
by abdul_jaleel1 » Sat Apr 24, 2021 7:47 pm

3 Replies

369 Views

Last post by ferenc_karsai
Thu May 06, 2021 5:52 am
memory consumption in cubic scaling GW

Last post by ferenc_karsai « Tue May 04, 2021 8:00 am
Replies: 4
by xiaoming_wang » Sun Apr 25, 2021 11:03 pm

4 Replies

282 Views

Last post by ferenc_karsai
Tue May 04, 2021 8:00 am
k-point projection scheme

Last post by ferenc_karsai « Mon May 03, 2021 6:32 am
Replies: 1
by shaldar » Wed Apr 14, 2021 12:26 pm

1 Replies

244 Views

Last post by ferenc_karsai
Mon May 03, 2021 6:32 am
Recommended value for HFRCUT

Last post by ferenc_karsai « Fri Apr 30, 2021 10:04 am
Replies: 2
by Michael.Sluydts » Mon Apr 19, 2021 7:25 pm

2 Replies

277 Views

Last post by ferenc_karsai
Fri Apr 30, 2021 10:04 am
BSE on hybrid k mesh

Last post by ferenc_karsai « Tue Apr 27, 2021 8:18 am
Replies: 10
by xiaoming_wang » Tue Apr 06, 2021 1:09 am

10 Replies

693 Views

Last post by ferenc_karsai
Tue Apr 27, 2021 8:18 am
Vasp energy for core level binding energy calculation

Last post by sawantk « Fri Apr 23, 2021 5:16 pm
Replies: 4
by sawantk » Tue Apr 13, 2021 3:09 am

4 Replies

478 Views

Last post by sawantk
Fri Apr 23, 2021 5:16 pm
Why VASP gives no straight vacuum line for the surface local potential?

Last post by pbsorokin « Tue Apr 20, 2021 6:55 am
Replies: 2
by pbsorokin » Thu Apr 08, 2021 2:46 pm

2 Replies

326 Views

Last post by pbsorokin
Tue Apr 20, 2021 6:55 am
Lindhard response function

Last post by ferenc_karsai « Mon Apr 19, 2021 6:34 am
Replies: 3
by oleg_feia » Mon Apr 05, 2021 7:53 pm

3 Replies

334 Views

Last post by ferenc_karsai
Mon Apr 19, 2021 6:34 am
Time consuming in writing wavefunction

Last post by hongyang_ma « Mon Apr 12, 2021 8:54 pm
Replies: 4
by hongyang_ma » Thu Apr 08, 2021 12:44 am

4 Replies

394 Views

Last post by hongyang_ma
Mon Apr 12, 2021 8:54 pm

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