Using VASP

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Higher SCF energies after relaxation

Last post by mtardieux « Thu May 02, 2024 1:36 pm
Replies: 13
by mtardieux » Mon Apr 29, 2024 4:07 pm

13 Replies

11220 Views

Last post by mtardieux
Thu May 02, 2024 1:36 pm
high local exchange functional reg.

Last post by fabien_tran1 « Tue Apr 30, 2024 12:29 pm
Replies: 1
by Mausumi » Tue Apr 30, 2024 12:12 pm

1 Replies

3200 Views

Last post by fabien_tran1
Tue Apr 30, 2024 12:29 pm
Madelung potential at atomic sites.

Last post by asif_ali28 « Mon Apr 29, 2024 4:52 pm
Replies: 2
by asif_ali28 » Fri Apr 26, 2024 12:49 pm

2 Replies

5067 Views

Last post by asif_ali28
Mon Apr 29, 2024 4:52 pm
Confusion on the order of calculations.

Last post by fabien_tran1 « Mon Apr 29, 2024 2:45 pm
Replies: 1
by pranjal222 » Mon Apr 29, 2024 12:55 pm

1 Replies

3393 Views

Last post by fabien_tran1
Mon Apr 29, 2024 2:45 pm
Calculating the Fermi energy in a metal

Last post by fabien_tran1 « Mon Apr 29, 2024 9:09 am
Replies: 1
by bprobinson102 » Fri Apr 26, 2024 2:57 pm

1 Replies

4510 Views

Last post by fabien_tran1
Mon Apr 29, 2024 9:09 am
Recommended learning plan for melt-quench-recrystallization

Last post by fabien_tran1 « Fri Apr 26, 2024 11:58 am
Replies: 1
by paulfons » Fri Apr 26, 2024 9:33 am

1 Replies

4368 Views

Last post by fabien_tran1
Fri Apr 26, 2024 11:58 am
Process pinning with intelmpi.

Last post by hszhao.cn@gmail.com « Fri Apr 26, 2024 4:24 am
Replies: 3
by hszhao.cn@gmail.com » Thu Apr 11, 2024 2:43 pm

3 Replies

5961 Views

Last post by hszhao.cn@gmail.com
Fri Apr 26, 2024 4:24 am
Unexpected negative Frequencies

Last post by farah_shahzadi « Thu Apr 25, 2024 4:52 pm
Replies: 4
by farah_shahzadi » Thu Apr 25, 2024 7:31 am

4 Replies

5116 Views

Last post by farah_shahzadi
Thu Apr 25, 2024 4:52 pm
for extremely small SIGMA values VASP might have difficulties to converge to the correct atomic ground state.

Last post by hszhao.cn@gmail.com « Thu Apr 25, 2024 1:49 am
Replies: 2
by hszhao.cn@gmail.com » Sat Apr 20, 2024 2:12 am

2 Replies

4741 Views

Last post by hszhao.cn@gmail.com
Thu Apr 25, 2024 1:49 am
Constrain the size and direction of the magnetic moments

Last post by fabien_tran1 « Wed Apr 24, 2024 3:13 pm
Replies: 13
by liang_zhang » Mon Apr 22, 2024 8:15 pm

13 Replies

12342 Views

Last post by fabien_tran1
Wed Apr 24, 2024 3:13 pm
Some questions and errors when running the wiki example: "Bandstructure of SrVO3 in GW".

Last post by hszhao.cn@gmail.com « Wed Apr 24, 2024 4:37 am
Replies: 7
by hszhao.cn@gmail.com » Sun Apr 21, 2024 2:54 pm

7 Replies

7492 Views

Last post by hszhao.cn@gmail.com
Wed Apr 24, 2024 4:37 am
Bands included in the BSE

Last post by sergey_stolbov1 « Sat Apr 20, 2024 5:04 pm
Replies: 2
by yuanchang_li » Sun Mar 05, 2023 4:57 pm

2 Replies

3846 Views

Last post by sergey_stolbov1
Sat Apr 20, 2024 5:04 pm
Work flow for DOS and band structure with hybrid functionals

Last post by michael_wolloch « Fri Apr 19, 2024 9:26 am
Replies: 2
by reynaldo.putra » Tue Apr 16, 2024 4:23 pm

2 Replies

3913 Views

Last post by michael_wolloch
Fri Apr 19, 2024 9:26 am
Minimum number of ionic steps?

Last post by michael_wolloch « Thu Apr 18, 2024 10:14 am
Replies: 3
by matthewkuner » Tue Apr 16, 2024 11:00 pm

3 Replies

3350 Views

Last post by michael_wolloch
Thu Apr 18, 2024 10:14 am
Causes of Straight Bands in Phonon Dispersion Calculations

Last post by michael_wolloch « Thu Apr 18, 2024 8:10 am
Replies: 3
by farah_shahzadi » Wed Apr 17, 2024 1:33 pm

3 Replies

3445 Views

Last post by michael_wolloch
Thu Apr 18, 2024 8:10 am
Why does the force keep falling below EDIFFG when running NEB?

Last post by tjgus6142 « Thu Apr 18, 2024 2:53 am
Replies: 4
by tjgus6142 » Mon Apr 15, 2024 5:02 am

4 Replies

3882 Views

Last post by tjgus6142
Thu Apr 18, 2024 2:53 am
About "Band gap renormalization in diamond using one-shot method"

Last post by alexey.tal « Wed Apr 17, 2024 12:55 pm
Replies: 3
by yuanchang_li » Fri Jan 19, 2024 11:36 am

3 Replies

4931 Views

Last post by alexey.tal
Wed Apr 17, 2024 12:55 pm
Many tests of vasp.6.4.2 compiled on AMD epyc 9554 failed.

Last post by michael_wolloch « Wed Apr 17, 2024 10:46 am
Replies: 2
by hszhao.cn@gmail.com » Wed Apr 17, 2024 8:54 am

2 Replies

2696 Views

Last post by michael_wolloch
Wed Apr 17, 2024 10:46 am
Mueller-Plathe method

Last post by bandri « Mon Apr 15, 2024 12:23 pm
Replies: 2
by bandri » Sun Apr 14, 2024 9:48 am

2 Replies

2091 Views

Last post by bandri
Mon Apr 15, 2024 12:23 pm
NAGITIVE PHONON FREQUENCIES

Last post by asgharali_jan « Sat Apr 13, 2024 4:27 am
Replies: 4
by asgharali_jan » Wed Apr 10, 2024 3:13 am

4 Replies

3258 Views

Last post by asgharali_jan
Sat Apr 13, 2024 4:27 am

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