Queries about input and output files, running specific calculations, etc.
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rishikanta_m
- Jr. Member
- Posts: 72
- Joined: Wed Jun 15, 2022 5:52 am
#1
Post
by rishikanta_m » Tue Jul 11, 2023 2:07 pm
Hi,
While running one step GW calculation with VASP 6.4, I am getting the error as:
Code: Select all
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 255 1 256 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
I have attached my input files (OUTCAR too). please guide me.
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jonathan_lahnsteiner2
- Global Moderator
- Posts: 215
- Joined: Fri Jul 01, 2022 2:17 pm
#2
Post
by jonathan_lahnsteiner2 » Wed Jul 12, 2023 8:53 am
Dear rishikanta_m,
I checked your OUTCAR file. In the OUTCAR you get the following warning
Code: Select all
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
I would recommend to set some initial MAGMOM, its likely that this causes the convergence issues of the davidson algorithm. For further information please check the vasp wiki about the tag:
https://www.vasp.at/wiki/index.php/MAGMOM
I hope this helps to resolve your issue otherwise contact us again.
All the best Jonathan