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How we can obtain the entropy (TS) and the potential value (U) to get Gibbs free energy

Last post by manoj_wijesingha « Wed Jun 07, 2023 1:48 pm
Replies: 7
by manoj_wijesingha » Sun Jun 04, 2023 4:22 am

7 Replies

92 Views

Last post by manoj_wijesingha
Wed Jun 07, 2023 1:48 pm
Final spin state in a spin-polarized SCF calculations

Last post by pascal_boulet1 « Wed May 24, 2023 12:42 pm
Replies: 2
by pascal_boulet1 » Tue Apr 18, 2023 3:53 pm

2 Replies

865 Views

Last post by pascal_boulet1
Wed May 24, 2023 12:42 pm
Density of states (DOS) Nickel

Last post by msaad22@uic.edu « Mon May 22, 2023 6:22 am
Replies: 2
by msaad22@uic.edu » Wed Apr 05, 2023 7:07 am

2 Replies

743 Views

Last post by msaad22@uic.edu
Mon May 22, 2023 6:22 am
How to download POTCAR_File

Last post by andreas.singraber « Fri May 19, 2023 12:28 pm
Replies: 6
by Sherif_Yehia1 » Mon Apr 03, 2023 10:54 pm

6 Replies

894 Views

Last post by andreas.singraber
Fri May 19, 2023 12:28 pm
Modified Ta PAW potential to calculate accurate EFGs

Last post by knlausch « Mon May 15, 2023 7:02 pm
Replies: 4
by knlausch » Tue May 09, 2023 11:23 am

4 Replies

625 Views

Last post by knlausch
Mon May 15, 2023 7:02 pm
simulating states under light irradiation

Last post by merzuk.kaltak « Mon May 08, 2023 1:28 pm
Replies: 1
by awang95 » Tue Apr 04, 2023 1:00 am

1 Replies

441 Views

Last post by merzuk.kaltak
Mon May 08, 2023 1:28 pm
Pseudopotentials Use for to get specific charge of atom

Last post by merzuk.kaltak « Mon May 08, 2023 7:57 am
Replies: 1
by SKM » Sat May 06, 2023 11:29 am

1 Replies

356 Views

Last post by merzuk.kaltak
Mon May 08, 2023 7:57 am
How to view vibrational modes?

Last post by itezsevin « Wed Apr 26, 2023 3:31 pm
Replies: 9
by vasplover » Thu May 29, 2008 12:32 am

9 Replies

6387 Views

Last post by itezsevin
Wed Apr 26, 2023 3:31 pm
can we restart one-shot GW calculation

Last post by asif_ali28 « Tue Apr 11, 2023 4:40 pm
Replies: 5
by asif_ali28 » Sun Apr 02, 2023 4:01 pm

5 Replies

759 Views

Last post by asif_ali28
Tue Apr 11, 2023 4:40 pm
Wrong density of states

Last post by musanna_galib « Mon Apr 03, 2023 1:26 am
Replies: 2
by musanna_galib » Wed Mar 22, 2023 5:30 am

2 Replies

700 Views

Last post by musanna_galib
Mon Apr 03, 2023 1:26 am
Entropic contributions to entropy

Last post by paulfons « Thu Mar 30, 2023 8:21 am

by paulfons » Thu Mar 30, 2023 8:21 am

0 Replies

520 Views

Last post by paulfons
Thu Mar 30, 2023 8:21 am
Removing POTCAR

Last post by pedro_melo « Thu Mar 09, 2023 10:00 am
Replies: 1
by hanwen_jin » Thu Mar 09, 2023 1:20 am

1 Replies

736 Views

Last post by pedro_melo
Thu Mar 09, 2023 10:00 am
Embedding Calculations

Last post by martin.schlipf « Tue Feb 07, 2023 3:01 pm
Replies: 4
by elena_kolodzeiski » Wed Jan 25, 2023 1:14 pm

4 Replies

12103 Views

Last post by martin.schlipf
Tue Feb 07, 2023 3:01 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

7251 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

5174 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

6207 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

5949 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

5404 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

5963 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

8757 Views

Last post by madhu_menon2
Mon Oct 03, 2022 2:24 pm

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