[Wien] error during DOS calculation

[shamik chakrabarti]

Dear Dr. Peter Blaha Sir,

     As you have told we have tried the part of the calculations:
                              x lapw1 -c -up
                              x lapw1 -c -dn
.....there is no error, then
                              x lapw2 -c -qtl -up
                              x lapw2 -c -qtl -dn
......again there is no error. Then we went to DOS calculation....there the
1st step is x lapw2 -c -qtl -up & we have face no errors...but we have done
the same thing for the spin down case x lapw2 -c -qtl -dn there was an
error!!!.....the error is as follows::

                   Commandline: x lapw2 -dn -qtl -c

Program input is: ""

/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 (39): error during read, unit 10, file
/home/sudhir/wien_computes/FeCr1VAl_SP/./FeCr1VAl_SP.vectordn

Image              PC                Routine            Line
Source


lapw2c             00000000005121ED  Unknown               Unknown  Unknown

lapw2c             0000000000510CF5  Unknown               Unknown  Unknown

lapw2c             00000000004BCC89  Unknown               Unknown  Unknown

lapw2c             000000000047970D  Unknown               Unknown  Unknown

lapw2c             0000000000478F5A  Unknown               Unknown  Unknown

lapw2c             000000000049330A  Unknown               Unknown  Unknown

lapw2c             000000000046B1DF  read_vec_                 153
read_vec_tmp_.F

lapw2c             000000000044A324  l2main_                   508
l2main_tmp_.F

lapw2c             000000000045CF4E  MAIN__                    543
lapw2_tmp_.F

lapw2c             000000000040359C  Unknown               Unknown  Unknown

libc.so.6          0000003343E1EA4D  Unknown               Unknown  Unknown

lapw2c             0000000000403499  Unknown               Unknown  Unknown

9.000u 1.032s 0:03.35 299.4%  0+0k 0+11752io 0pf+0w

error: command   /usr/local/Wien2K/lapw2c dnlapw2.def   failed


Sir these we have obtained by following your advice. Looking forward to you.


with best regards,

Shamik Chakrabarti


On Sun, Jun 5, 2011 at 11:32 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> 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<
>> 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              PC                Routine            Line        Source
>> lapw2c             00000000005121ED  Unknown               Unknown
>>  Unknown
>> lapw2c             0000000000510CF5  Unknown               Unknown
>>  Unknown
>> lapw2c             00000000004BCC89  Unknown               Unknown
>>  Unknown
>> lapw2c             000000000047970D  Unknown               Unknown
>>  Unknown
>> lapw2c             0000000000478F5A  Unknown               Unknown
>>  Unknown
>> lapw2c             0000000000494377  Unknown               Unknown
>>  Unknown
>> lapw2c             000000000049205A  Unknown               Unknown
>>  Unknown
>> lapw2c             000000000046B112  read_vec_                 152
>>  read_vec_tmp_.F
>> lapw2c             000000000044A324  l2main_                   508
>>  l2main_tmp_.F
>> lapw2c             000000000045CF4E  MAIN__                    543
>>  lapw2_tmp_.F
>> lapw2c             000000000040359C  Unknown               Unknown
>>  Unknown
>> libc.so.6          0000003343E1EA4D  Unknown               Unknown
>>  Unknown
>> lapw2c             0000000000403499  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
> -----------------------------------------
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> Wien at zeus.theochem.tuwien.ac.at
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>



-- 
Shamik Chakrabarti
Research Scholar
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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