Using VASP

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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

1510 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

4146 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

2488 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

1544 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

1976 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

2156 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

4270 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

4075 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

1633 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

3260 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

2042 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

5588 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

2585 Views

Last post by ferenc_karsai
Mon Sep 26, 2022 9:27 am
increasing ENCUT and wrong results

Last post by asiyeh_shokri2 « Mon Sep 26, 2022 7:45 am
Replies: 2
by asiyeh_shokri2 » Thu Sep 22, 2022 9:15 am

2 Replies

1904 Views

Last post by asiyeh_shokri2
Mon Sep 26, 2022 7:45 am
Force values for AIMD calculation

Last post by tisita_das « Mon Sep 26, 2022 6:53 am
Replies: 2
by tisita_das » Mon Sep 26, 2022 6:30 am

2 Replies

2267 Views

Last post by tisita_das
Mon Sep 26, 2022 6:53 am
ML_FF for water

Last post by ferenc_karsai « Mon Sep 26, 2022 6:33 am
Replies: 5
by suojiang_zhang1 » Thu Sep 15, 2022 12:59 pm

5 Replies

2695 Views

Last post by ferenc_karsai
Mon Sep 26, 2022 6:33 am
ABout Phonon and MD calculations using SOC

Last post by ferenc_karsai « Fri Sep 23, 2022 1:43 pm
Replies: 1
by alok_shukla1 » Wed Sep 21, 2022 2:23 pm

1 Replies

1615 Views

Last post by ferenc_karsai
Fri Sep 23, 2022 1:43 pm
Is ML_FF used in LAMMPS ?

Last post by ferenc_karsai « Thu Sep 22, 2022 1:54 pm
Replies: 1
by suojiang_zhang1 » Tue Sep 20, 2022 4:46 am

1 Replies

1851 Views

Last post by ferenc_karsai
Thu Sep 22, 2022 1:54 pm
LVHAR and LVTOT in same run

Last post by ferenc_karsai « Thu Sep 22, 2022 1:53 pm
Replies: 3
by SKM » Wed Sep 14, 2022 6:27 am

3 Replies

2505 Views

Last post by ferenc_karsai
Thu Sep 22, 2022 1:53 pm
Inconsistency in the WAVECAR plane wave coefficients

Last post by ferenc_karsai « Mon Sep 19, 2022 8:31 am
Replies: 3
by emilhfr » Wed Sep 14, 2022 7:46 pm

3 Replies

2794 Views

Last post by ferenc_karsai
Mon Sep 19, 2022 8:31 am

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