[Wien] error during DOS calculation
shamik chakrabarti
shamikphy at gmail.com
Mon Jun 6 10:51:57 CEST 2011
Dear Dr. Peter Blaha Sir,
Thank you for your reply. We will check the hard disk and
also try to reinstall wien2k of the latest version.
with best regards,
Shamik Chakrabarti
On Mon, Jun 6, 2011 at 11:35 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:
> No idea how this can happen (except that you run out of disk space or have
> a
> sevire problem with NFS or your harddisk).
>
> From the line number in read_vec.F I can see that you are not using the
> latest WIEN2k version. Maybe upgrading helps ?
>
>
>
> Am 05.06.2011 16:05, schrieb 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<
>> http://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
>>
>> ImagePCRoutineLineSource
>>
>> lapw2c00000000005121EDUnknownUnknownUnknown
>>
>> lapw2c0000000000510CF5UnknownUnknownUnknown
>>
>> lapw2c00000000004BCC89UnknownUnknownUnknown
>>
>> lapw2c000000000047970DUnknownUnknownUnknown
>>
>> lapw2c0000000000478F5AUnknownUnknownUnknown
>>
>> lapw2c000000000049330AUnknownUnknownUnknown
>>
>> lapw2c000000000046B1DFread_vec_153read_vec_tmp_.F
>>
>> lapw2c000000000044A324l2main_508l2main_tmp_.F
>>
>> lapw2c000000000045CF4EMAIN__543lapw2_tmp_.F
>>
>> lapw2c000000000040359CUnknownUnknownUnknown
>>
>> libc.so.60000003343E1EA4DUnknownUnknownUnknown
>>
>> lapw2c0000000000403499UnknownUnknownUnknown
>>
>> 9.000u 1.032s 0:03.35 299.4%0+0k 0+11752io 0pf+0w
>>
>> error: command/usr/local/Wien2K/lapw2c dnlapw2.deffailed
>>
>>
>> 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 <mailto: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://10.2.1.017/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
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>> 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 <mailto:
>> pblaha at theochem.tuwien.ac.at>
>> -----------------------------------------
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at <mailto:
>> 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
>>
>>
>>
>> _______________________________________________
>> Wien mailing list
>> 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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>
--
Shamik Chakrabarti
Research Scholar
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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