[Wien] error during DOS calculation

[shamik chakrabarti]

;> with regards,
>>
>> --
>> Shamik Chakrabarti
>> Research Scholar
>> Dept. of Physics & Meteorology
>> Material Processing & Solid State Ionics Lab
>> IIT Kharagpur
>> Kharagpur 721302
>> INDIA
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
> --
> -
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
> -----
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Shamik Chakrabarti
Research Scholar
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
-- next part --
An HTML attachment was scrubbed...
URL: 
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110605/b6333561/attachment-0001.htm>

[Wien] error during DOS calculation

[shamik chakrabarti]

Dear wien2k users,

   We have written about this problem before. We are
still facing the error. Any help in this regard will be very helpful for us.

 We have run one spin polarize calculation on
FeCrVAl. After completion of SCF cycle when we tried to plot DOS we got the
following error message::

/usr/local/Wien2K/lapw2c:
/opt/intel/mkl/10.2.1.017/lib/em64t/libiomp5.so<http://10.2.1.15/lib/em64t/libiomp5.so>:
no version information available (required by /usr/local/Wien2K/lapw2c)
forrtl: severe (67): input statement requires too much data, unit 10, file
/home/sudhir/wien_computes/FeCr1VAl_SP/./FeCr1VAl_SP.vectorup
Image  PCRoutineLine
Source
lapw2c 005121ED  Unknown   Unknown  Unknown
lapw2c 00510CF5  Unknown   Unknown  Unknown
lapw2c 004BCC89  Unknown   Unknown  Unknown
lapw2c 0047970D  Unknown   Unknown  Unknown
lapw2c 00478F5A  Unknown   Unknown  Unknown
lapw2c 00494377  Unknown   Unknown  Unknown
lapw2c 0049205A  Unknown   Unknown  Unknown
lapw2c 0046B112  read_vec_ 152
read_vec_tmp_.F
lapw2c 0044A324  l2main_   508
l2main_tmp_.F
lapw2c 0045CF4E  MAIN__543
lapw2_tmp_.F
lapw2c 0040359C  Unknown   Unknown  Unknown
libc.so.6  003343E1EA4D  Unknown   Unknown  Unknown
lapw2c 00403499  Unknown   Unknown  Unknown
0.238u 0.186s 0:00.39 105.1%0+0k 0+4288io 0pf+0w
error: command   /usr/local/Wien2K/lapw2c uplapw2.def   failed

Only in this calculation this error is appearing. We have also calculated
FeMnVAl and in that case no errors appeared during DOS calculation. Any
response in this regard will be very helpful for us. Thank you in advance.

with regards,

-- 
Shamik Chakrabarti
Research Scholar
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
-- next part --
An HTML attachment was scrubbed...
URL: 
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110605/5cf80784/attachment.htm>

[Wien] error during DOS calculation

[Peter Blaha]

Did you try to repeat part of the calculations ?

x lapw1 -up
x lapw1 -dn

x lapw2 -up -qtl
x lapw2 -dn -qtl

Am 05.06.2011 06:56, schrieb shamik chakrabarti:
> Dear wien2k users,
> We have written about this problem before. We are 
> still facing the error. Any help in this regard will be very helpful for us.
>
>   We have run one spin polarize calculation on 
> FeCrVAl. After completion of SCF cycle when we tried to plot DOS we got the 
> following error message::
>
> /usr/local/Wien2K/lapw2c: /opt/intel/mkl/10.2.1.017/lib/em64t/libiomp5.so 
> : no version information available 
> (required by
> /usr/local/Wien2K/lapw2c)
> forrtl: severe (67): input statement requires too much data, unit 10, file 
> /home/sudhir/wien_computes/FeCr1VAl_SP/./FeCr1VAl_SP.vectorup
> Image  PCRoutineLineSource
> lapw2c 005121ED  Unknown   Unknown  Unknown
> lapw2c 00510CF5  Unknown   Unknown  Unknown
> lapw2c 004BCC89  Unknown   Unknown  Unknown
> lapw2c 0047970D  Unknown   Unknown  Unknown
> lapw2c 00478F5A  Unknown   Unknown  Unknown
> lapw2c 00494377  Unknown   Unknown  Unknown
> lapw2c 0049205A  Unknown   Unknown  Unknown
> lapw2c 0046B112  read_vec_ 152  
> read_vec_tmp_.F
> lapw2c 0044A324  l2main_   508  
> l2main_tmp_.F
> lapw2c 0045CF4E  MAIN__543  
> lapw2_tmp_.F
> lapw2c 0040359C  Unknown   Unknown  Unknown
> libc.so.6  003343E1EA4D  Unknown   Unknown  Unknown
> lapw2c 00403499  Unknown   Unknown  Unknown
> 0.238u 0.186s 0:00.39 105.1%0+0k 0+4288io 0pf+0w
> error: command   /usr/local/Wien2K/lapw2c uplapw2.def   failed
>
> Only in this calculation this error is appearing. We have also calculated 
> FeMnVAl and in that case no errors appeared during DOS calculation. Any 
> response in this regard
> will be very helpful for us. Thank you in advance.
>
> with regards,
>
> --
> Shamik Chakrabarti
> Research Scholar
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-