[Wien] mixer error

[Ilya Elfimov]

I had the same problem with xlf90 version 10.1 on AIX 5.3.
Add "fninc1=fninc" in scfana.f before it is used first time.
Some compilers do not initialize character to " ".
Ilya


On 28-May-06, at 8:04 AM, Peter Blaha wrote:

> Your problem seems to be located in scfana.f
>
>        OPEN (7,FILE=fninc1,STATUS='unknown',FORM='formatted',ERR=920)
>        DO  JATOM=1,NAT
>         READ(7,*,end=32) NORB(JATOM)
>
> it tries to open the file c.incup and gets an error there.
> However, I'm not quite sure why there is an error. It should open this
> file with status "unknown", i.e. it is NOT necessary that the file  
> exists
> (it is in fact only used for spinpolarized core holes). I'd call  
> this an
> compiler error.
>
> Try using    UNKNOWN   instead of   unknown  .
>
> Check your f90 compiler errors what iostat=31 code means.
>>   I/O Error code  31
>
> PS: Your struct file has    ATOM   1; but for a "noncubic" site, this
> should be                   ATOM  -1   !!!!
>
>
>> ** Co_HCP.struct
>> C_HCP
>> H   LATTICE,NONEQUIV.ATOMS:  1194_P63/mmc
>> MODE OF CALC=     unit=bohr
>>    4.737700  4.737700  7.688500 90.000000 90.000000120.000000
>> ATOM   1: X=0.33333333 Y=0.66666667 Z=0.25000000
>>            MULT= 2          ISPLIT= 8
>> ATOM   1:X= 0.66666667 Y=0.33333333 Z=0.75000000
>> Co         NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 27.0
>> LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
>>                       0.0000000 0.0000000 0.0000000
>>                       0.0000000 0.0000000 0.0000000
>>
>>
>
>> in scfana.f file, added a field 'IOSTAT=IOTEST' in each of the three
>> OPEN(7,...) statment and
>>
>> after
>>
>>  920 INFO = 2
>> !
>> !        file FNAME couldn't be opened
>> !
>>
>>  added
>>
>> write(*,*)'I/O Error code ',IOTEST
>>
>> I get additional lines in the Co_HCP.outputm:
>>
>>   Got  6 Co_HCP.outputm
>>   Got  7 Co_HCP.inc
>>   Got  10 Co_HCP.clmup_old
>>   Got  60 Co_HCP.clmdn_old
>>   Got  17 Co_HCP.clmvalup
>>   Got  18 Co_HCP.clmscup
>>   Got  19 Co_HCP.clmcorup
>>   Got  20 Co_HCP.struct
>>   Got  21 Co_HCP.scfm
>>   Got  22 Co_HCP.scf
>>   Got  31 Co_HCP.broyd1
>>   Got  32 Co_HCP.broyd2
>>   Got  47 Co_HCP.clmvaldn
>>   Got  48 Co_HCP.clmscdn
>>   Got  49 Co_HCP.clmcordn
>>   Got  51 Co_HCP.clmup
>>   Got  52 Co_HCP.clmdn
>>   Got  11 Co_HCP.clmsum
>>   Got  71 Co_HCP.dmatup
>>   Got  72 Co_HCP.dmatdn
>>   Got  73 Co_HCP.dmatud
>>   Got  74 Co_HCP.dmatup_old
>>   Got  75 Co_HCP.dmatdn_old
>>   Got  76 Co_HCP.dmatud_old
>>   filename of case.inc: Co_HCP.incup
>>
>> without the above modifications Co_HCP.outputm has only one line
>>
>> filename of case.inc: Co_HCP.incup
>>
>> Seems it is trying to read Co_HCP.incup which is not there. The
>> initialization step produced only
>>
>>  Co_HCP.inc      Co_HCP.inc_st
>>
>>  and no incup or incdn.
>>
>>
>> I want to make sure if there is a bug in the setting of spin- 
>> polarized
>> calculation setting in the latest release or it is compiler error.
>>
>> Sahu
>>
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>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
>
>                                       P.Blaha
> ---------------------------------------------------------------------- 
> ----
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/ 
> theochem/
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