Using VASP

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POTCAR for Xe (4d10 5s2 5p6)

Last post by henrique_miranda « Mon Jan 18, 2021 7:19 pm
Replies: 1
by busheng_wang1 » Mon Jan 18, 2021 1:01 pm

1 Replies

3913 Views

Last post by henrique_miranda
Mon Jan 18, 2021 7:19 pm
Release of MLFF

Last post by henrique_miranda « Mon Jan 18, 2021 4:19 pm
Replies: 1
by dongtony » Sun Jan 17, 2021 11:41 pm

1 Replies

4037 Views

Last post by henrique_miranda
Mon Jan 18, 2021 4:19 pm
Regarding internal error in SET_CORE_WF

Last post by henrique_miranda « Fri Jan 15, 2021 2:39 pm
Replies: 9
by chandan_kumarvishwakarma1 » Wed Oct 28, 2020 10:56 am

9 Replies

12983 Views

Last post by henrique_miranda
Fri Jan 15, 2021 2:39 pm
vibrational frequency of H-D molecule

Last post by henrique_miranda « Wed Jan 13, 2021 10:09 pm
Replies: 3
by musharaf_vasp » Tue Jan 12, 2021 12:07 pm

3 Replies

6778 Views

Last post by henrique_miranda
Wed Jan 13, 2021 10:09 pm
Regarding transition probabilities

Last post by henrique_miranda « Mon Jan 11, 2021 10:10 am
Replies: 4
by sdeepmanav » Fri Sep 04, 2020 3:20 pm

4 Replies

7684 Views

Last post by henrique_miranda
Mon Jan 11, 2021 10:10 am
Fermi energy estimation

Last post by martin.schlipf « Mon Jan 04, 2021 7:57 am
Replies: 3
by geng » Wed Dec 23, 2020 6:20 am

3 Replies

5545 Views

Last post by martin.schlipf
Mon Jan 04, 2021 7:57 am
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

6215 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

13545 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

6623 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

11484 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

4287 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

10424 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

9665 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

5222 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

5330 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

9237 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

9514 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

6997 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

7817 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

4391 Views

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

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