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Embedding Calculations

Last post by elena_kolodzeiski « Sat Feb 04, 2023 5:33 pm
Replies: 3
by elena_kolodzeiski » Wed Jan 25, 2023 1:14 pm

3 Replies

381 Views

Last post by elena_kolodzeiski
Sat Feb 04, 2023 5:33 pm
Vibrational Frequency Calculation: Imaginary Frequencies from Optimized Minimum structures (H2O)

Last post by fabien_tran1 « Tue Jan 31, 2023 3:03 pm
Replies: 7
by manoj_wijesingha » Mon Jan 30, 2023 7:06 pm

7 Replies

261 Views

Last post by fabien_tran1
Tue Jan 31, 2023 3:03 pm
Error in piloting DOS

Last post by Sherif_Yehia1 « Mon Jan 23, 2023 3:08 pm
Replies: 2
by Sherif_Yehia1 » Sun Jan 15, 2023 9:06 am

2 Replies

398 Views

Last post by Sherif_Yehia1
Mon Jan 23, 2023 3:08 pm
Problem calculating SLA doped with Eu

Last post by Kousei « Thu Dec 08, 2022 6:05 am
Replies: 1
by Kousei » Mon Oct 31, 2022 6:40 am

1 Replies

1789 Views

Last post by Kousei
Thu Dec 08, 2022 6:05 am
Non-collinear gamma only calculation

Last post by jonathan_lahnsteiner2 « Mon Nov 07, 2022 3:28 pm
Replies: 1
by ralf_tonner1 » Thu Nov 03, 2022 5:54 pm

1 Replies

1489 Views

Last post by jonathan_lahnsteiner2
Mon Nov 07, 2022 3:28 pm
charge sloshing error

Last post by jonathan_lahnsteiner2 « Thu Nov 03, 2022 11:40 am
Replies: 1
by kazeej » Wed Nov 02, 2022 5:18 pm

1 Replies

915 Views

Last post by jonathan_lahnsteiner2
Thu Nov 03, 2022 11:40 am
Questions regarding H2 adsorption onto nanolayer

Last post by alex « Wed Nov 02, 2022 10:00 am
Replies: 3
by ryan_brady » Wed Nov 02, 2022 1:34 am

3 Replies

1135 Views

Last post by alex
Wed Nov 02, 2022 10:00 am
Binding energies in VASP

Last post by madhu_menon2 « Mon Oct 03, 2022 2:24 pm
Replies: 3
by madhu_menon2 » Wed Mar 16, 2022 9:24 pm

3 Replies

3826 Views

Last post by madhu_menon2
Mon Oct 03, 2022 2:24 pm
Optimization after application of Strain (Uniaxial or biaxial)

Last post by SKM « Sat Oct 01, 2022 9:21 am
Replies: 1
by rishikanta_m » Tue Sep 13, 2022 4:23 am

1 Replies

1625 Views

Last post by SKM
Sat Oct 01, 2022 9:21 am
do we need to keep WAVECAR/ CHGCAR / CHG files after PBE band computed?

Last post by SKM « Thu Sep 08, 2022 5:03 pm
Replies: 2
by SKM » Mon Sep 05, 2022 1:34 am

2 Replies

1711 Views

Last post by SKM
Thu Sep 08, 2022 5:03 pm
Pseudopotentials

Last post by alexey.tal « Fri Aug 12, 2022 3:04 pm
Replies: 1
by kazeej » Fri Aug 05, 2022 5:22 pm

1 Replies

2358 Views

Last post by alexey.tal
Fri Aug 12, 2022 3:04 pm
Superconductivity

Last post by henrique_miranda « Thu Jul 28, 2022 3:33 pm
Replies: 3
by sarga_pk » Wed Jul 27, 2022 9:48 am

3 Replies

2986 Views

Last post by henrique_miranda
Thu Jul 28, 2022 3:33 pm
Dimer Method for NEB Calculations.

Last post by henrique_miranda « Wed Jul 27, 2022 6:03 am
Replies: 1
by thilini_boteju » Mon Jul 25, 2022 4:57 pm

1 Replies

1960 Views

Last post by henrique_miranda
Wed Jul 27, 2022 6:03 am
Emission spectra of materials

Last post by henrique_miranda « Mon Jul 25, 2022 12:45 pm
Replies: 3
by rishikanta_m » Fri Jul 22, 2022 12:59 pm

3 Replies

2640 Views

Last post by henrique_miranda
Mon Jul 25, 2022 12:45 pm
Using VTST-how to use nebmake.pl script

Last post by bipin_lamichhane1 « Wed Jun 29, 2022 3:16 pm
Replies: 2
by gu301purdue » Mon Jun 06, 2022 1:12 am

2 Replies

3159 Views

Last post by bipin_lamichhane1
Wed Jun 29, 2022 3:16 pm
Supercells

Last post by weronika_walkosz3 « Tue Jun 28, 2022 6:15 pm
Replies: 3
by weronika_walkosz3 » Mon Jun 27, 2022 8:45 pm

3 Replies

2747 Views

Last post by weronika_walkosz3
Tue Jun 28, 2022 6:15 pm
wrong Spin multiplicity result

Last post by fabien_tran1 « Wed Jun 22, 2022 8:24 am
Replies: 5
by min_gao » Tue Jun 21, 2022 7:50 am

5 Replies

3446 Views

Last post by fabien_tran1
Wed Jun 22, 2022 8:24 am
peculiar geometry convergence problem

Last post by martin.schlipf « Fri Jun 10, 2022 6:33 am
Replies: 13
by SKM » Fri Jun 03, 2022 11:50 am

13 Replies

6907 Views

Last post by martin.schlipf
Fri Jun 10, 2022 6:33 am
The space group of a system with and without SOC.

Last post by hszhao.cn@gmail.com « Fri Apr 01, 2022 7:32 am

by hszhao.cn@gmail.com » Fri Apr 01, 2022 7:32 am

0 Replies

3392 Views

Last post by hszhao.cn@gmail.com
Fri Apr 01, 2022 7:32 am
About the non-collinear projected magnetization formula used by vasp.

Last post by hszhao.cn@gmail.com « Fri Apr 01, 2022 7:06 am

by hszhao.cn@gmail.com » Fri Apr 01, 2022 7:06 am

0 Replies

2379 Views

Last post by hszhao.cn@gmail.com
Fri Apr 01, 2022 7:06 am

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