No subject
Fri Nov 19 11:58:34 CET 2010
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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--
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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