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Error from prtkbff2

WFKala opened this issue · comments

commented

Error raised when the options is activated:
prtkbff2 1

The error is
forrtl: severe (61): format/variable-type mismatch, unit -5, file Internal Formatted Write

The error comes from src/67_common/m_iowf.F90

             write(msg,'(a10,i5,a,a10,e12.4,a,3(a10,2e12.4,a))') &
                    'projector ', iproj,ch10, &
                    'vkbsign   ', vkbsign(iproj,iat), ch10, &
                    'vkb       ', vkb(1,iproj,iat),  vkb(npwk_disk,:,iat), ch10, &
                    'vkbd      ', vkbd(1,iproj,iat), vkbd(npwk_disk,:,iat), ''

To my understanding it is used to output vkb(1,,) and vkb(npwk_disk,,).

The format string does not look like correct. Only two terms vkb and vkbd are used, but the format string is 3(a10,2e12.4,a). Also, vkb(npwk_disk,:,iat) seems to be vkb(npwk_disk,iproj,iat) as it is not an arrray in the format string.

commented

Can you send me

  • your input file
  • abinit version
  • compiler version

thanks

commented

Hi jmbeuken,
Sorry I don't have access to the old input files now. A normal SCF with JTH PAW pseudo potential and prtkbff2 option should work.

ABINIT version: 8.10.1 and 8.10.2
Compiler version: Intel 2019 and 2019 update 1