Using VASP

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Regarding the incorporation of charged ions

Last post by henrique_miranda « Sat Jan 30, 2021 1:38 pm
Replies: 3
by chandan_kumarvishwakarma1 » Fri Jan 29, 2021 9:19 am

3 Replies

5396 Views

Last post by henrique_miranda
Sat Jan 30, 2021 1:38 pm
Problems simulating Cu 211 facet

Last post by henrique_miranda « Tue Jan 26, 2021 10:10 am
Replies: 5
by ian_brewis » Tue Jan 19, 2021 11:36 am

5 Replies

9695 Views

Last post by henrique_miranda
Tue Jan 26, 2021 10:10 am
A question on potcars PBE/GGA and vasp

Last post by henrique_miranda « Tue Jan 26, 2021 7:53 am
Replies: 1
by azade_yazdan » Wed Jan 20, 2021 9:26 am

1 Replies

4376 Views

Last post by henrique_miranda
Tue Jan 26, 2021 7:53 am
exciton fine splitting from BSE

Last post by henrique_miranda « Mon Jan 25, 2021 12:58 pm
Replies: 11
by pooja_basera » Fri Jan 15, 2021 11:19 am

11 Replies

9958 Views

Last post by henrique_miranda
Mon Jan 25, 2021 12:58 pm
A problem about symmetry output

Last post by henrique_miranda « Wed Jan 20, 2021 8:29 pm
Replies: 1
by ke_xu_1 » Wed Jan 20, 2021 12:57 pm

1 Replies

3252 Views

Last post by henrique_miranda
Wed Jan 20, 2021 8:29 pm
Macroscopic dielectric properties

Last post by henrique_miranda « Wed Jan 20, 2021 8:24 pm
Replies: 1
by yun-wen_chen » Wed Jan 20, 2021 4:44 pm

1 Replies

3256 Views

Last post by henrique_miranda
Wed Jan 20, 2021 8:24 pm
LOCPOT Format

Last post by henrique_miranda « Mon Jan 18, 2021 8:21 pm
Replies: 1
by brocks » Tue Apr 24, 2007 11:29 am

1 Replies

5838 Views

Last post by henrique_miranda
Mon Jan 18, 2021 8:21 pm
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

3338 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

3502 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

11482 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

4559 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

6584 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

4842 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

5350 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

10949 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

5676 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

9207 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

3603 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

8738 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

8319 Views

Last post by ferenc_karsai
Wed Dec 09, 2020 7:13 am

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