I tried the files you sent me.
When I click on the "ErrorInfo" button, it gives me:
At line 125 of file wn_readbakgegn.f (unit = 8, file = 'case.outputkgen')
Fortran runtime error: Bad integer for item 1 in list input
Based on the XCrySDen mailing list post for that error at:
Does your structure for this SO+U case allow a shifted k-mesh [1]? If
so, make sure during "x kgen" that you selected the non-shifted k-mesh
as the XCrySDen website [2] says:
"File-->Open WIEN2k ...-->Fermi Surface Pops-up a task window for Fermi
surface creation. After several steps the
Probably a trivial error in my instructions:
In a spin-polarized case the concatenation must of course go into
case.output1up
On 08/13/2018 11:32 AM, Anup Shakya wrote:
Dear Prof Blaha,
Thank you for the reply. I have done the following steps and still the
error persists.
x lapw1 -up -p
Dear Prof Blaha,
Thank you for the reply. I have done the following steps and still the
error persists.
x lapw1 -up -p
x lapw1 -dn -p
x lapwso -orb -up -p
Then I have concatenated all the case.outputso_* files (all the 72
case.output files) into a single case.output1 file.
then performed x lapw2
Almost everything is wrong. We have described this in detail only a few
weeks before. You must search the mailing list.
x lapw1 -orb -up -p
x lapw1 -orb -dn -p
x lapwso -orb -up -p
This would "double count" the orbital potential. In spin-orbit
calculations -orb switch MUST be added ONLY in
Dear All,
I am having problems in calculating the Fermi surface of a system using
GGA+SOC+U. I have calculated DOS and band structure and the calculations
were fine. For Fermi surface calculations I performed the following steps:
x kgen
x lapw1 -orb -up -p
x lapw1 -orb -dn -p
x lapwso -orb -up
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