Using VASP

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Adding charge to specific element

Last post by martin.schlipf « Thu Jun 17, 2021 8:13 am
Replies: 3
by nimali_rathnayake » Wed Jun 16, 2021 2:32 am

3 Replies

9464 Views

Last post by martin.schlipf
Thu Jun 17, 2021 8:13 am
Using VASP 6.2 OpenACC GPU port

Last post by mmarsman « Tue Jun 15, 2021 9:40 am
Replies: 10
by david_keller » Fri Jan 29, 2021 8:04 pm

10 Replies

27007 Views

Last post by mmarsman
Tue Jun 15, 2021 9:40 am
reciprocal lattice and k-lattice mismatch

Last post by martin.schlipf « Mon Jun 14, 2021 6:44 am
Replies: 4
by neha_kapila » Tue Apr 27, 2021 11:23 am

4 Replies

12349 Views

Last post by martin.schlipf
Mon Jun 14, 2021 6:44 am
occupation matrix rotation

Last post by andreas.singraber « Thu Jun 10, 2021 11:17 am
Replies: 1
by michaela._fechner » Tue May 25, 2021 12:53 pm

1 Replies

6023 Views

Last post by andreas.singraber
Thu Jun 10, 2021 11:17 am
Strange problem from running VASP

Last post by martin.schlipf « Thu Jun 10, 2021 6:49 am
Replies: 5
by yhan_vasp » Thu Jun 03, 2021 5:38 pm

5 Replies

10673 Views

Last post by martin.schlipf
Thu Jun 10, 2021 6:49 am
NSCF calculation

Last post by henrique_miranda « Wed Jun 09, 2021 11:15 am
Replies: 3
by hzakaryan » Tue May 18, 2021 10:05 am

3 Replies

10357 Views

Last post by henrique_miranda
Wed Jun 09, 2021 11:15 am
Question about the charge density

Last post by martin.schlipf « Tue Jun 08, 2021 7:17 am
Replies: 3
by Shenlan.Yang@monash.edu » Sun Dec 13, 2020 11:38 pm

3 Replies

8128 Views

Last post by martin.schlipf
Tue Jun 08, 2021 7:17 am
Calculating the energy for an atom

Last post by alex « Tue Jun 08, 2021 7:02 am
Replies: 3
by zongtan_fang1 » Fri Jun 04, 2021 10:44 pm

3 Replies

9408 Views

Last post by alex
Tue Jun 08, 2021 7:02 am
About artificially increase the SOC strength in VASP

Last post by andreas.singraber « Mon Jun 07, 2021 7:54 am
Replies: 2
by guojun_zhao1 » Tue Feb 23, 2021 4:45 am

2 Replies

7033 Views

Last post by andreas.singraber
Mon Jun 07, 2021 7:54 am
How to use self-consistent potential correction in vasp.6.2

Last post by andreas.singraber « Mon May 31, 2021 7:53 am
Replies: 5
by kenta_chokawa1 » Thu Apr 29, 2021 4:15 am

5 Replies

13995 Views

Last post by andreas.singraber
Mon May 31, 2021 7:53 am
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

6618 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

8613 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

7120 Views

Last post by ccrook
Thu May 20, 2021 6:23 pm
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

10752 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

6028 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

5435 Views

Last post by kresse_georg
Mon May 17, 2021 12:47 pm
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

6527 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

14226 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

9559 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

9626 Views

Last post by ferenc_karsai
Thu May 06, 2021 5:52 am

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