[Wien] Failed SCF calculation in the 1st iteration using 12.1 version of the WIEN2K

[Gavin Abo]

Defined on line 413 of fermi.F:

REAL*8 :: eb(nume,nkpt,2)     ! nkpt

Line 505:

IF(K.GT.2*NKPT) GOTO 900     ! 2*nkpt

Used on line 518:

Eb(num,K,ispin)=E1

Should a factor of "2" be removed (or added) in line 505 (or 413)?

On 10/1/2012 11:54 AM, Peter Blaha wrote:
> I'd expect something else went wrong. The error in line 518 in fermi.F 
> is atypical.
>
> Are your input files ok ? Are your eigenvalues from lapw1 reasonable ?
>
> Am 01.10.2012 15:43, schrieb yedu kondalu:
>> Dear users and experts,
>>
>>     So far, we are doing calculations using WIEN2k 11.1 version and 
>> we updated to the latest version of WIEN2k 12.1.  Using 12.1 version, 
>> the calculations are not
>> terminated in the 1st iteration (we checked for few compounds) by 
>> giving the following error. While the same case.struct file is used 
>> for the calculations in WIEN2k 11.1
>> and the scf calculation completed successfully.
>> As an example I attached one structure file, which is giving the 
>> following error.
>>
>> hup: Command not found.
>>   LAPW0 END
>>   LAPW1 END
>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>> Image              PC                Routine Line        Source
>> lapw2              00000000004383C8  fermi_tetra_ 518  fermi_tmp_.F
>> lapw2              000000000043799C  fermi_ 111  fermi_tmp_.F
>> lapw2              0000000000467E7B  MAIN__ 278  lapw2_tmp_.F
>> lapw2              0000000000403CAC  Unknown Unknown  Unknown
>> libc.so.6          00002AFB29215D8E  Unknown Unknown  Unknown
>> lapw2              0000000000403BA9  Unknown Unknown  Unknown
>>
>>  >   stop error
>>
>> Can you please help me to get out of this problem ?  Thanks in advance.
>>
>>
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>