Using VASP

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Ionic relaxation with VASP 6.3 machine learning

Last post by henrique_miranda « Wed Nov 23, 2022 8:51 am
Replies: 4
by bhubnesh » Sun Nov 13, 2022 8:23 pm

4 Replies

2857 Views

Last post by henrique_miranda
Wed Nov 23, 2022 8:51 am
ISMEAR=-2 fixed occupations during ionic relaxation

Last post by henrique_miranda « Tue Nov 22, 2022 9:39 pm
Replies: 4
by tug03990 » Wed Dec 29, 2021 4:06 am

4 Replies

6296 Views

Last post by henrique_miranda
Tue Nov 22, 2022 9:39 pm
contribution of vibrational entropy in gibbs free energy

Last post by henrique_miranda « Mon Nov 21, 2022 7:59 am
Replies: 1
by musanna_galib » Sat Nov 19, 2022 8:03 am

1 Replies

1840 Views

Last post by henrique_miranda
Mon Nov 21, 2022 7:59 am
2-D/Thin film/Slab Convergence and Calculations

Last post by henrique_miranda « Fri Nov 18, 2022 8:40 am
Replies: 4
by rishikanta_m » Thu Aug 18, 2022 3:43 am

4 Replies

3702 Views

Last post by henrique_miranda
Fri Nov 18, 2022 8:40 am
mpirun noticed that process rank 0 with PID 0 on node p2-gpu-10 exited on signal 9

Last post by henrique_miranda « Fri Nov 18, 2022 8:32 am
Replies: 1
by jie_yao2 » Wed Nov 16, 2022 10:58 pm

1 Replies

3422 Views

Last post by henrique_miranda
Fri Nov 18, 2022 8:32 am
Calculation of U for an alloy (DFT+U)

Last post by rishikanta_m « Fri Nov 18, 2022 7:25 am
Replies: 9
by rishikanta_m » Thu Oct 20, 2022 5:08 pm

9 Replies

5073 Views

Last post by rishikanta_m
Fri Nov 18, 2022 7:25 am
Include DDEC6 analysis in AIMD

Last post by henrique_miranda « Tue Nov 15, 2022 9:02 am
Replies: 1
by daniel_trzewik » Mon Nov 14, 2022 2:32 pm

1 Replies

1887 Views

Last post by henrique_miranda
Tue Nov 15, 2022 9:02 am
MLFF training stuck after first ionic step

Last post by ferenc_karsai « Tue Nov 15, 2022 8:21 am
Replies: 4
by reach2sayan » Fri Oct 21, 2022 3:26 pm

4 Replies

2682 Views

Last post by ferenc_karsai
Tue Nov 15, 2022 8:21 am
Penalty energy for constrained magnetism calculations

Last post by sophie_weber « Mon Nov 14, 2022 9:22 am
Replies: 2
by sophie_weber » Tue Nov 08, 2022 11:17 am

2 Replies

2217 Views

Last post by sophie_weber
Mon Nov 14, 2022 9:22 am
Md simulation with SOC

Last post by alok_shukla1 « Sat Nov 12, 2022 10:02 am
Replies: 4
by alok_shukla1 » Tue Oct 25, 2022 5:20 pm

4 Replies

3079 Views

Last post by alok_shukla1
Sat Nov 12, 2022 10:02 am
VASP ISMEAR=0 formulism

Last post by jonathan_lahnsteiner2 « Thu Nov 10, 2022 11:37 am
Replies: 3
by hong_tang1 » Fri Oct 28, 2022 5:07 pm

3 Replies

2468 Views

Last post by jonathan_lahnsteiner2
Thu Nov 10, 2022 11:37 am
Self-consistency for QPGW or GWR

Last post by henrique_miranda « Wed Nov 09, 2022 8:11 am
Replies: 1
by maituoy » Mon Nov 07, 2022 6:59 pm

1 Replies

1764 Views

Last post by henrique_miranda
Wed Nov 09, 2022 8:11 am
How to give initial velcoity in MD calculation

Last post by alok_shukla1 « Wed Nov 09, 2022 1:54 am
Replies: 6
by alok_shukla1 » Mon Oct 03, 2022 10:59 am

6 Replies

4247 Views

Last post by alok_shukla1
Wed Nov 09, 2022 1:54 am
ML_REG format

Last post by ferenc_karsai « Mon Nov 07, 2022 10:34 am
Replies: 5
by duccoi » Fri Oct 21, 2022 7:21 am

5 Replies

3322 Views

Last post by ferenc_karsai
Mon Nov 07, 2022 10:34 am
LAPACK: Routine ZPOTRF failed! 1 1 1

Last post by jonathan_lahnsteiner2 « Mon Nov 07, 2022 8:58 am
Replies: 3
by maria_dresser » Wed Nov 02, 2022 1:43 pm

3 Replies

5221 Views

Last post by jonathan_lahnsteiner2
Mon Nov 07, 2022 8:58 am
Converse approach for the calculation of magnetic moments

Last post by jonathan_lahnsteiner2 « Thu Nov 03, 2022 11:15 am
Replies: 3
by leonardo » Fri Oct 28, 2022 2:22 pm

3 Replies

2410 Views

Last post by jonathan_lahnsteiner2
Thu Nov 03, 2022 11:15 am
Machine learning only performs two learning steps for Ag bulk

Last post by jonathan_lahnsteiner2 « Wed Nov 02, 2022 11:11 am
Replies: 1
by ritu_tomar » Wed Nov 02, 2022 10:20 am

1 Replies

1783 Views

Last post by jonathan_lahnsteiner2
Wed Nov 02, 2022 11:11 am
Is there any possibility to use py4vasp in windows?

Last post by jonathan_lahnsteiner2 « Wed Nov 02, 2022 8:42 am
Replies: 1
by manoj_wijesingha » Tue Nov 01, 2022 3:56 am

1 Replies

1666 Views

Last post by jonathan_lahnsteiner2
Wed Nov 02, 2022 8:42 am
How can I extract data from the output files of VASP-6.3 (vasprun.xml)?

Last post by jonathan_lahnsteiner2 « Wed Nov 02, 2022 8:38 am
Replies: 1
by manoj_wijesingha » Tue Nov 01, 2022 3:52 am

1 Replies

2634 Views

Last post by jonathan_lahnsteiner2
Wed Nov 02, 2022 8:38 am
Issue with energy differences in charged unit cell

Last post by jonathan_lahnsteiner2 « Wed Nov 02, 2022 8:32 am
Replies: 1
by alexandra_mcisaac » Mon Oct 31, 2022 12:36 am

1 Replies

1813 Views

Last post by jonathan_lahnsteiner2
Wed Nov 02, 2022 8:32 am

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