Using VASP

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Warning during High-throughput hybrid BS calculations

Last post by martin.schlipf « Tue Dec 22, 2020 8:38 am
Replies: 3
by sdeepmanav » Sun Dec 20, 2020 5:56 pm

3 Replies

5809 Views

Last post by martin.schlipf
Tue Dec 22, 2020 8:38 am
force calculation of VASP

Last post by martin.schlipf « Tue Dec 22, 2020 8:34 am
Replies: 9
by jizhou_wu1 » Wed Dec 09, 2020 12:46 am

9 Replies

12210 Views

Last post by martin.schlipf
Tue Dec 22, 2020 8:34 am
Range separated functionals

Last post by martin.schlipf « Wed Dec 16, 2020 1:00 pm
Replies: 3
by andres_ortegaguerrero » Sat Dec 05, 2020 9:51 pm

3 Replies

6257 Views

Last post by martin.schlipf
Wed Dec 16, 2020 1:00 pm
hyperfine coupling constant

Last post by martin.schlipf « Tue Dec 15, 2020 12:08 pm
Replies: 7
by mouna » Tue Jun 02, 2015 12:20 pm

7 Replies

10348 Views

Last post by martin.schlipf
Tue Dec 15, 2020 12:08 pm
Does the ionic convergence depend on NSW?

Last post by martin.schlipf « Mon Dec 14, 2020 8:43 am
Replies: 1
by naoum_bacalis » Sat Dec 12, 2020 7:29 pm

1 Replies

4016 Views

Last post by martin.schlipf
Mon Dec 14, 2020 8:43 am
PAW potential reference energies (regular and core-hole calculations)

Last post by martin.schlipf « Thu Dec 10, 2020 8:29 am
Replies: 7
by macaro » Mon Nov 23, 2020 11:05 am

7 Replies

9672 Views

Last post by martin.schlipf
Thu Dec 10, 2020 8:29 am
BSE Calculation : Dielectric matrix contains only zeros and small bandgap

Last post by ferenc_karsai « Wed Dec 09, 2020 7:13 am
Replies: 7
by asaaravindh2019 » Sun Sep 13, 2020 11:11 am

7 Replies

9074 Views

Last post by ferenc_karsai
Wed Dec 09, 2020 7:13 am
Question about the calculations of diffusion_coeffciency

Last post by jun_liu « Wed Dec 09, 2020 6:42 am
Replies: 2
by jun_liu » Sun Nov 29, 2020 4:18 pm

2 Replies

4950 Views

Last post by jun_liu
Wed Dec 09, 2020 6:42 am
Total energy changes by several eV at 10^-5 smearing parameter

Last post by jerjorg « Mon Dec 07, 2020 10:10 pm
Replies: 3
by jerjorg » Mon Nov 30, 2020 8:01 pm

3 Replies

5084 Views

Last post by jerjorg
Mon Dec 07, 2020 10:10 pm
Fermi level with tetrahedral integration [v6.1.0]

Last post by chengcheng_xiao1 « Mon Dec 07, 2020 9:49 am
Replies: 3
by chengcheng_xiao1 » Sun Dec 06, 2020 11:09 pm

3 Replies

8130 Views

Last post by chengcheng_xiao1
Mon Dec 07, 2020 9:49 am
ENCUT and KPOINTS convergence test-large systems

Last post by martin.schlipf « Mon Dec 07, 2020 8:23 am
Replies: 5
by SKM » Thu Dec 03, 2020 3:24 pm

5 Replies

9064 Views

Last post by martin.schlipf
Mon Dec 07, 2020 8:23 am
All-electron wave functions

Last post by martin.schlipf « Mon Dec 07, 2020 7:42 am
Replies: 3
by deyan_mihaylov2 » Thu Dec 03, 2020 9:34 pm

3 Replies

6557 Views

Last post by martin.schlipf
Mon Dec 07, 2020 7:42 am
Issues during optical properties calculations

Last post by IBRAHIM « Sat Dec 05, 2020 2:59 pm
Replies: 6
by IBRAHIM » Thu Nov 26, 2020 1:18 pm

6 Replies

7421 Views

Last post by IBRAHIM
Sat Dec 05, 2020 2:59 pm
ALGO = Normal with LFOCKACE = True in VASP 6

Last post by ferenc_karsai « Fri Dec 04, 2020 2:35 pm
Replies: 1
by sean_kavanagh » Tue Nov 17, 2020 11:24 am

1 Replies

4182 Views

Last post by ferenc_karsai
Fri Dec 04, 2020 2:35 pm
REAL_OPTLAY:internal error

Last post by martin.schlipf « Thu Dec 03, 2020 8:37 am
Replies: 20
by okuno » Mon Mar 02, 2009 1:34 am
1

2
20 Replies

41712 Views

Last post by martin.schlipf
Thu Dec 03, 2020 8:37 am
Question about the CHGCAR file

Last post by martin.schlipf « Thu Dec 03, 2020 8:11 am
Replies: 3
by Shenlan.Yang@monash.edu » Wed Dec 02, 2020 3:52 am

3 Replies

6329 Views

Last post by martin.schlipf
Thu Dec 03, 2020 8:11 am
BSE calculations in magnetic system

Last post by martin.schlipf « Thu Dec 03, 2020 8:07 am
Replies: 1
by yuanchang_li » Wed Dec 02, 2020 1:14 pm

1 Replies

3812 Views

Last post by martin.schlipf
Thu Dec 03, 2020 8:07 am
unreliable work function versus k point mesh

Last post by ferenc_karsai « Wed Dec 02, 2020 8:20 am
Replies: 1
by naoum_bacalis » Mon Nov 16, 2020 7:54 pm

1 Replies

3648 Views

Last post by ferenc_karsai
Wed Dec 02, 2020 8:20 am
BSE and IQP oscillator strength

Last post by ferenc_karsai « Tue Dec 01, 2020 3:55 pm
Replies: 1
by bo_peng » Fri Nov 20, 2020 11:56 pm

1 Replies

4359 Views

Last post by ferenc_karsai
Tue Dec 01, 2020 3:55 pm
SOC ang geometry optimization

Last post by martin.schlipf « Tue Dec 01, 2020 8:46 am
Replies: 1
by rolando_saniz1 » Tue Nov 24, 2020 9:41 pm

1 Replies

3714 Views

Last post by martin.schlipf
Tue Dec 01, 2020 8:46 am

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