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Wed Jun 15 10:52:01 CEST 2016


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 don=
e the same thing for the spin
down case x lapw2 -c -qtl -dn there was an error!!!.....the error is as fol=
lows::

                   Commandline: x lapw2 -dn -qtl -c

Program input is: ""

/usr/local/Wien2K/lapw2c: /opt/intel/mkl/10.2.1.017/lib/em64t/libiomp5.so<h=
ttp://10.2.1.017/lib/em64t/libiomp5.so> <http://10.2.1.017/lib/em64t/libiom=
p5.so>: no version information available (required by

/usr/local/Wien2K/lapw2c)

forrtl: severe (39): error during read, unit 10, file /home/sudhir/wien_com=
putes/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> <mailto:pblaha at theochem.tuwien.ac.at<m=
ailto: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 befor=
e. We are still facing the error. Any help in this regard will be very help=
ful 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/libiom=
p5.so<http://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 calcu=
lated FeMnVAl and in that case no errors appeared during DOS calculation. A=
ny 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



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   --
   -----------------------------------------
   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>=
 <mailto:pblaha at theochem.tuwien.ac.at<mailto:pblaha at theochem.tuwien.ac.at>>
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.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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--

                                     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<mailto:blaha at theochem.tuwien.ac.at>    W=
WW: 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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