Using VASP

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Merging ML_AB (ML_ABN) files

Last post by Dankomaister « Sun Oct 16, 2022 3:50 am
Replies: 5
by Dankomaister » Tue Oct 04, 2022 6:46 am

5 Replies

4109 Views

Last post by Dankomaister
Sun Oct 16, 2022 3:50 am
ML_FF for a liquid-solid interface

Last post by ferenc_karsai « Thu Oct 13, 2022 1:22 pm
Replies: 8
by suojiang_zhang1 » Thu Sep 22, 2022 6:06 am

8 Replies

3882 Views

Last post by ferenc_karsai
Thu Oct 13, 2022 1:22 pm
py4lab and jupyter lab

Last post by martin.schlipf « Wed Oct 12, 2022 9:48 am
Replies: 4
by bratinag » Tue Oct 11, 2022 7:36 am

4 Replies

2879 Views

Last post by martin.schlipf
Wed Oct 12, 2022 9:48 am
Resuming IBRION=6

Last post by fabien_tran1 « Wed Oct 12, 2022 8:13 am
Replies: 1
by mario_Japan » Wed Oct 12, 2022 7:49 am

1 Replies

1450 Views

Last post by fabien_tran1
Wed Oct 12, 2022 8:13 am
How to restart DOS calculations with MBJ+SOC

Last post by rishikanta_m « Tue Oct 11, 2022 4:22 am
Replies: 15
by rishikanta_m » Tue Sep 20, 2022 10:27 am
1

2
15 Replies

8059 Views

Last post by rishikanta_m
Tue Oct 11, 2022 4:22 am
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

4629 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

2393 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

1940 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

2595 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

1938 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

1609 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

2646 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

1667 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

4352 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

2744 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

1706 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

2128 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

2298 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

4466 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

4397 Views

Last post by mturiansky
Thu Sep 29, 2022 3:34 am

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