[Wien] error during DOS calculation
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Jun 6 08:05:13 CEST 2011
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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> 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
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> 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
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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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