Using VASP

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huge dE value in ionic steep

Last post by scpeter@jncasr « Mon Oct 10, 2022 3:05 pm
Replies: 10
by scpeter@jncasr » Wed Oct 05, 2022 4:02 am

10 Replies

7186 Views

Last post by scpeter@jncasr
Mon Oct 10, 2022 3:05 pm
cRPA calculations with q=0 k-p theory corrections (WAVEDER yes / no)

Last post by the-hampel « Fri Oct 07, 2022 9:09 pm
Replies: 2
by the-hampel » Thu Sep 22, 2022 2:12 pm

2 Replies

3482 Views

Last post by the-hampel
Fri Oct 07, 2022 9:09 pm
About optical absorbtion coefficient

Last post by alok_shukla1 « Fri Oct 07, 2022 1:01 pm
Replies: 2
by alok_shukla1 » Thu Oct 06, 2022 6:05 pm

2 Replies

3077 Views

Last post by alok_shukla1
Fri Oct 07, 2022 1:01 pm
Difference in Fermi level convention in scf calculations between VASP 6.x and 5.x?

Last post by sophie_weber « Fri Oct 07, 2022 12:50 pm
Replies: 2
by sophie_weber » Thu Oct 06, 2022 4:04 pm

2 Replies

3932 Views

Last post by sophie_weber
Fri Oct 07, 2022 12:50 pm
SCAN metaGGA functional implementation in VASP

Last post by martin.schlipf « Fri Oct 07, 2022 7:52 am
Replies: 1
by alpinnovianus » Fri Oct 07, 2022 5:20 am

1 Replies

2996 Views

Last post by martin.schlipf
Fri Oct 07, 2022 7:52 am
DOS using PBE0

Last post by martin.schlipf « Thu Oct 06, 2022 8:30 am
Replies: 1
by asiyeh_shokri2 » Thu Oct 06, 2022 7:40 am

1 Replies

2549 Views

Last post by martin.schlipf
Thu Oct 06, 2022 8:30 am
Differences between vasp5.4.4 and vasp6.2.1

Last post by martin.schlipf « Thu Oct 06, 2022 8:19 am
Replies: 3
by yuanchang_li » Tue Oct 04, 2022 6:10 am

3 Replies

3988 Views

Last post by martin.schlipf
Thu Oct 06, 2022 8:19 am
Increasing energy in electronic SCF

Last post by martin.schlipf « Thu Oct 06, 2022 8:12 am
Replies: 1
by joshua_kas » Wed Oct 05, 2022 5:35 pm

1 Replies

2626 Views

Last post by martin.schlipf
Thu Oct 06, 2022 8:12 am
LDIPOL activation for charged slab

Last post by andreas.singraber « Wed Oct 05, 2022 3:13 pm
Replies: 5
by kazem_zhour » Mon May 02, 2022 1:32 pm

5 Replies

6051 Views

Last post by andreas.singraber
Wed Oct 05, 2022 3:13 pm
AIMD XDATCAR wrap and unwrap problems

Last post by xiliang_lian « Mon Oct 03, 2022 10:57 am
Replies: 2
by xiliang_lian » Wed Sep 28, 2022 2:52 pm

2 Replies

4080 Views

Last post by xiliang_lian
Mon Oct 03, 2022 10:57 am
Orbitals contribution - Density of states

Last post by martin.schlipf « Mon Oct 03, 2022 8:56 am
Replies: 1
by karthik_hj » Mon Oct 03, 2022 5:06 am

1 Replies

2694 Views

Last post by martin.schlipf
Mon Oct 03, 2022 8:56 am
Isn't it strange even after EDIFFG is satisfied the run continues?

Last post by SKM « Sat Oct 01, 2022 8:50 am
Replies: 2
by SKM » Thu Sep 22, 2022 2:19 am

2 Replies

3235 Views

Last post by SKM
Sat Oct 01, 2022 8:50 am
EPR/ESR spectra

Last post by ferenc_karsai « Fri Sep 30, 2022 5:46 pm
Replies: 1
by ashwin_r » Wed Sep 21, 2022 7:07 pm

1 Replies

3226 Views

Last post by ferenc_karsai
Fri Sep 30, 2022 5:46 pm
LRF_COMMUTATOR internal error: the vector H(1)-e(1) S(1)

Last post by martin.schlipf « Fri Sep 30, 2022 7:59 am
Replies: 2
by suddha » Mon Jan 20, 2014 6:01 am

2 Replies

5854 Views

Last post by martin.schlipf
Fri Sep 30, 2022 7:59 am
Long-range hybrid functionals

Last post by mturiansky « Thu Sep 29, 2022 3:34 am
Replies: 6
by heisen » Sun Jun 19, 2022 1:16 pm

6 Replies

6556 Views

Last post by mturiansky
Thu Sep 29, 2022 3:34 am
The forces are not converged though the energy minimization occoured within the max mentioned NSW steps

Last post by martin.schlipf « Wed Sep 28, 2022 11:38 am
Replies: 1
by aniket_singha » Tue Sep 27, 2022 8:47 pm

1 Replies

2771 Views

Last post by martin.schlipf
Wed Sep 28, 2022 11:38 am
HSE06 scf fails to converge

Last post by guanzhi_li « Tue Sep 27, 2022 11:36 pm
Replies: 2
by guanzhi_li » Mon Sep 26, 2022 5:49 pm

2 Replies

5064 Views

Last post by guanzhi_li
Tue Sep 27, 2022 11:36 pm
Selectively turning on spin-orbit coupling for particular atoms?

Last post by srdjan_stavric1 « Tue Sep 27, 2022 3:10 pm
Replies: 2
by srdjan_stavric1 » Mon Sep 26, 2022 7:12 pm

2 Replies

3249 Views

Last post by srdjan_stavric1
Tue Sep 27, 2022 3:10 pm
Incorrect DOS when using the tetrahedron method

Last post by martin.schlipf « Mon Sep 26, 2022 12:58 pm
Replies: 7
by tmueller » Tue Aug 23, 2022 2:32 pm

7 Replies

8511 Views

Last post by martin.schlipf
Mon Sep 26, 2022 12:58 pm
Negative band occupation with tetrahedron method with blöchl corrections

Last post by ferenc_karsai « Mon Sep 26, 2022 9:27 am
Replies: 3
by IBRAHIM » Mon Sep 19, 2022 1:24 am

3 Replies

4124 Views

Last post by ferenc_karsai
Mon Sep 26, 2022 9:27 am

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