Using VASP

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Structure optimization with Landau's U correction

Last post by alex « Mon Dec 06, 2021 8:49 am
Replies: 2
by luigi_cavallo1 » Thu Dec 02, 2021 6:25 am

2 Replies

9119 Views

Last post by alex
Mon Dec 06, 2021 8:49 am
ALGO=ALL gives eigenvalues with wrong ordering

Last post by henrique_miranda « Mon Dec 06, 2021 7:46 am
Replies: 4
by saeed_bahramy » Sun Nov 24, 2019 1:32 am

4 Replies

13662 Views

Last post by henrique_miranda
Mon Dec 06, 2021 7:46 am
calculation under direction-dependent stress

Last post by henrique_miranda « Mon Dec 06, 2021 7:31 am
Replies: 1
by jinlannie » Sun Dec 05, 2021 2:43 pm

1 Replies

7845 Views

Last post by henrique_miranda
Mon Dec 06, 2021 7:31 am
scaLAPACK: Routine ZPOTRF ZTRTRI failed! 17 1 1

Last post by martin.schlipf « Fri Dec 03, 2021 7:44 am
Replies: 4
by tanay11 » Sun Oct 31, 2021 1:55 am

4 Replies

19104 Views

Last post by martin.schlipf
Fri Dec 03, 2021 7:44 am
Problem during ion relaxation

Last post by pooja_gangare « Thu Dec 02, 2021 2:48 am
Replies: 2
by pooja_gangare » Mon Oct 11, 2021 9:42 am

2 Replies

11832 Views

Last post by pooja_gangare
Thu Dec 02, 2021 2:48 am
EDIFF can't be recognized

Last post by martin.schlipf « Tue Nov 23, 2021 7:16 am
Replies: 10
by gu301purdue » Thu Nov 04, 2021 1:47 am

10 Replies

32342 Views

Last post by martin.schlipf
Tue Nov 23, 2021 7:16 am
How to setup parallel calculations

Last post by martin.schlipf « Tue Nov 23, 2021 7:15 am
Replies: 1
by martin.schlipf » Tue Nov 23, 2021 7:06 am

1 Replies

9526 Views

Last post by martin.schlipf
Tue Nov 23, 2021 7:15 am
PROOUT files with spin orbit interactions.

Last post by henrique_miranda « Fri Nov 19, 2021 1:51 pm
Replies: 3
by priyamahadevan » Wed Oct 06, 2021 12:48 pm

3 Replies

12436 Views

Last post by henrique_miranda
Fri Nov 19, 2021 1:51 pm
how to obtain rotationally invariant orbitals in PDOS projection

Last post by henrique_miranda « Fri Nov 19, 2021 1:31 pm
Replies: 5
by seungjae_kwak » Wed Apr 21, 2021 12:40 pm

5 Replies

18550 Views

Last post by henrique_miranda
Fri Nov 19, 2021 1:31 pm
NPAR and the projected magnetizations

Last post by qian_liu1 « Fri Nov 19, 2021 12:25 pm
Replies: 4
by qian_liu1 » Mon Nov 15, 2021 2:05 am

4 Replies

12908 Views

Last post by qian_liu1
Fri Nov 19, 2021 12:25 pm
symmetry operators in OUTCAR

Last post by tug03990 « Tue Nov 16, 2021 3:32 am
Replies: 4
by tug03990 » Thu Nov 11, 2021 5:55 pm

4 Replies

14254 Views

Last post by tug03990
Tue Nov 16, 2021 3:32 am
Is it possible to calculate Exc with a combination of functional in VASP

Last post by jingyun_ye4 « Tue Nov 16, 2021 2:10 am
Replies: 3
by jingyun_ye4 » Tue Oct 19, 2021 3:10 pm

3 Replies

12945 Views

Last post by jingyun_ye4
Tue Nov 16, 2021 2:10 am
band structure

Last post by henrique_miranda « Mon Nov 15, 2021 12:01 pm
Replies: 1
by celina_sikorska » Sun Nov 14, 2021 11:57 pm

1 Replies

7521 Views

Last post by henrique_miranda
Mon Nov 15, 2021 12:01 pm
Rerunning GW scf (Can vasp reads WFULL00XX.tmp)

Last post by martin.schlipf « Mon Nov 15, 2021 7:03 am
Replies: 1
by muhammadsufyan_razman » Thu Nov 11, 2021 10:21 am

1 Replies

5092 Views

Last post by martin.schlipf
Mon Nov 15, 2021 7:03 am
Trouble with hybrid functional calculations using Ferwe=-2

Last post by martin.schlipf « Wed Nov 10, 2021 8:34 am
Replies: 5
by Kousei » Wed Oct 27, 2021 8:28 am

5 Replies

9992 Views

Last post by martin.schlipf
Wed Nov 10, 2021 8:34 am
A puzzle for the 2nd ionic step

Last post by martin.schlipf « Fri Nov 05, 2021 7:12 am
Replies: 1
by yhan_vasp » Fri Nov 05, 2021 2:47 am

1 Replies

5393 Views

Last post by martin.schlipf
Fri Nov 05, 2021 7:12 am
minimum-image convention for collective variables in metadynamics

Last post by martin.schlipf « Thu Nov 04, 2021 8:50 am
Replies: 1
by lingsanliang » Wed Nov 03, 2021 5:40 pm

1 Replies

6206 Views

Last post by martin.schlipf
Thu Nov 04, 2021 8:50 am
Direction of magnetic moment (SAXIS, LNONCOLLINEAR)

Last post by martin.schlipf « Thu Nov 04, 2021 8:22 am
Replies: 3
by kyoyu_kondo » Mon Nov 01, 2021 8:25 am

3 Replies

9376 Views

Last post by martin.schlipf
Thu Nov 04, 2021 8:22 am
Diffrent edition of vasp will create diffrent vasprun.xml

Last post by martin.schlipf « Wed Nov 03, 2021 7:53 am
Replies: 6
by stshcs » Tue Oct 26, 2021 3:13 am

6 Replies

12282 Views

Last post by martin.schlipf
Wed Nov 03, 2021 7:53 am
Is the Force in Spin spirals calculation correct?

Last post by martin.schlipf « Tue Nov 02, 2021 2:21 pm
Replies: 3
by wdovew » Mon Nov 01, 2021 3:36 am

3 Replies

7837 Views

Last post by martin.schlipf
Tue Nov 02, 2021 2:21 pm

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