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Posted: **Tue Jul 11, 2023 2:07 pm**

Hi,

While running one step GW calculation with VASP 6.4, I am getting the error as:

|                                                                             |
|     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.

Posted: **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

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Error while running one-step GW+SOC calculation

Error while running one-step GW+SOC calculation

Re: Error while running one-step GW+SOC calculation