No subject


Wed Jun 15 10:52:01 CEST 2016 

latest WIEN2k version. Maybe upgrading helps ?<br>
<br>
<br>
<br>
Am 05.06.2011 16:05, schrieb shamik chakrabarti:<br>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex"><div class=3D"im">
Dear Dr. Peter Blaha Sir,<br>
<br>
 =A0 =A0 =A0As you have told we have tried the part of the calculations:<br=
>
 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 x lapw1 -c -up=
<br>
 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 x lapw1 -c -dn=
<br>
.....there is no error, then<br>
 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 x lapw2 -c -qt=
l -up<br>
 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 x lapw2 -c -qt=
l -dn<br>
......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<br>
down case x lapw2 -c -qtl -dn there was an error!!!.....the error is as fol=
lows::<br>
<br>
 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0Commandline: x lapw2 -dn -qtl -c<br=
>
<br>
Program input is: ""<br>
<br></div>
/usr/local/Wien2K/lapw2c: /opt/intel/mkl/<a href=3D"http://10.2.1.017/lib/e=
m64t/libiomp5.so" target=3D"_blank">10.2.1.017/lib/em64t/libiomp5.so</a> &l=
t;<a href=3D"http://10.2.1.017/lib/em64t/libiomp5.so" target=3D"_blank">htt=
p://10.2.1.017/lib/em64t/libiomp5.so</a>>: no version information availa=
ble (required by<div class=3D"im">
<br>
/usr/local/Wien2K/lapw2c)<br>
<br>
forrtl: severe (39): error during read, unit 10, file /home/sudhir/wien_com=
putes/FeCr1VAl_SP/./FeCr1VAl_SP.vectordn<br>
<br>
ImagePCRoutineLineSource<br>
<br>
lapw2c00000000005121EDUnknownUnknownUnknown<br>
<br>
lapw2c0000000000510CF5UnknownUnknownUnknown<br>
<br>
lapw2c00000000004BCC89UnknownUnknownUnknown<br>
<br>
lapw2c000000000047970DUnknownUnknownUnknown<br>
<br>
lapw2c0000000000478F5AUnknownUnknownUnknown<br>
<br>
lapw2c000000000049330AUnknownUnknownUnknown<br>
<br>
lapw2c000000000046B1DFread_vec_153read_vec_tmp_.F<br>
<br>
lapw2c000000000044A324l2main_508l2main_tmp_.F<br>
<br>
lapw2c000000000045CF4EMAIN__543lapw2_tmp_.F<br>
<br>
lapw2c000000000040359CUnknownUnknownUnknown<br>
<br>
libc.so.60000003343E1EA4DUnknownUnknownUnknown<br>
<br>
lapw2c0000000000403499UnknownUnknownUnknown<br>
<br>
9.000u 1.032s 0:03.35 299.4%0+0k 0+11752io 0pf+0w<br>
<br>
error: command/usr/local/Wien2K/lapw2c dnlapw2.deffailed<br>
<br>
<br>
Sir these we have obtained by following your advice. Looking forward to you=
.<br>
<br>
<br>
with best regards,<br>
<br>
Shamik Chakrabarti<br>
<br>
<br>
<br></div><div class=3D"im">
On Sun, Jun 5, 2011 at 11:32 AM, Peter Blaha <<a href=3D"mailto:pblaha at t=
heochem.tuwien.ac.at" target=3D"_blank">pblaha at theochem.tuwien.ac.at</a> &l=
t;mailto:<a href=3D"mailto:pblaha at theochem.tuwien.ac.at" target=3D"_blank">=
pblaha at theochem.tuwien.ac.at</a>>> wrote:<br>

<br>
 =A0 =A0Did you try to repeat part of the calculations ?<br>
<br>
 =A0 =A0x lapw1 -up<br>
 =A0 =A0x lapw1 -dn<br>
<br>
 =A0 =A0x lapw2 -up -qtl<br>
 =A0 =A0x lapw2 -dn -qtl<br>
<br>
 =A0 =A0Am 05.06.2011 06:56, schrieb shamik chakrabarti:<br>
<br>
 =A0 =A0 =A0 =A0Dear wien2k users,<br>
 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0We =
have written about this problem before. We are still facing the error. Any =
help in this regard will be very helpful for us.<br>
<br>
 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0We have=
 run one spin polarize calculation on FeCrVAl. After completion of SCF cycl=
e when we tried to plot DOS we got the following error message::<br>
<br></div>
 =A0 =A0 =A0 =A0/usr/local/Wien2K/lapw2c: /opt/intel/mkl/<a href=3D"http://=
10.2.1.017/lib/em64t/libiomp5.so" target=3D"_blank">10.2.1.017/lib/em64t/li=
biomp5.so</a> <<a href=3D"http://10.2.1.017/lib/em64t/libiomp5.so" targe=
t=3D"_blank">http://10.2.1.017/lib/em64t/libiomp5.so</a>> <<a href=3D=
"http://10.2.1.15/lib/em64t/libiomp5.so" target=3D"_blank">http://10.2.1.15=
/lib/em64t/libiomp5.so</a>>: no version<div>
<div></div><div class=3D"h5"><br>
 =A0 =A0 =A0 =A0information available (required by<br>
<br>
 =A0 =A0 =A0 =A0/usr/local/Wien2K/lapw2c)<br>
 =A0 =A0 =A0 =A0forrtl: severe (67): input statement requires too much data=
, unit 10, file /home/sudhir/wien_computes/FeCr1VAl_SP/./FeCr1VAl_SP.vector=
up<br>
 =A0 =A0 =A0 =A0Image =A0 =A0 =A0 =A0 =A0 =A0 =A0PC =A0 =A0 =A0 =A0 =A0 =A0=
 =A0 =A0Routine =A0 =A0 =A0 =A0 =A0 =A0Line =A0 =A0 =A0 =A0Source<br>
 =A0 =A0 =A0 =A0lapw2c =A0 =A0 =A0 =A0 =A0 =A0 00000000005121ED =A0Unknown =
=A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown =A0Unknown<br>
 =A0 =A0 =A0 =A0lapw2c =A0 =A0 =A0 =A0 =A0 =A0 0000000000510CF5 =A0Unknown =
=A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown =A0Unknown<br>
 =A0 =A0 =A0 =A0lapw2c =A0 =A0 =A0 =A0 =A0 =A0 00000000004BCC89 =A0Unknown =
=A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown =A0Unknown<br>
 =A0 =A0 =A0 =A0lapw2c =A0 =A0 =A0 =A0 =A0 =A0 000000000047970D =A0Unknown =
=A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown =A0Unknown<br>
 =A0 =A0 =A0 =A0lapw2c =A0 =A0 =A0 =A0 =A0 =A0 0000000000478F5A =A0Unknown =
=A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown =A0Unknown<br>
 =A0 =A0 =A0 =A0lapw2c =A0 =A0 =A0 =A0 =A0 =A0 0000000000494377 =A0Unknown =
=A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown =A0Unknown<br>
 =A0 =A0 =A0 =A0lapw2c =A0 =A0 =A0 =A0 =A0 =A0 000000000049205A =A0Unknown =
=A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown =A0Unknown<br>
 =A0 =A0 =A0 =A0lapw2c =A0 =A0 =A0 =A0 =A0 =A0 000000000046B112 =A0read_vec=
_ =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 152 =A0read_vec_tmp_.F<br>
 =A0 =A0 =A0 =A0lapw2c =A0 =A0 =A0 =A0 =A0 =A0 000000000044A324 =A0l2main_ =
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 508 =A0l2main_tmp_.F<br>
 =A0 =A0 =A0 =A0lapw2c =A0 =A0 =A0 =A0 =A0 =A0 000000000045CF4E =A0MAIN__ =
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0543 =A0lapw2_tmp_.F<br>
 =A0 =A0 =A0 =A0lapw2c =A0 =A0 =A0 =A0 =A0 =A0 000000000040359C =A0Unknown =
=A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown =A0Unknown<br>
 =A0 =A0 =A0 =A0libc.so.6 =A0 =A0 =A0 =A0 =A00000003343E1EA4D =A0Unknown =
=A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown =A0Unknown<br>
 =A0 =A0 =A0 =A0lapw2c =A0 =A0 =A0 =A0 =A0 =A0 0000000000403499 =A0Unknown =
=A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown =A0Unknown<br>
 =A0 =A0 =A0 =A00.238u 0.186s 0:00.39 105.1% =A0 =A00+0k 0+4288io 0pf+0w<br=
>
 =A0 =A0 =A0 =A0error: command =A0 /usr/local/Wien2K/lapw2c uplapw2.def =A0=
 failed<br>
<br>
 =A0 =A0 =A0 =A0Only in this calculation this error is appearing. We have a=
lso calculated FeMnVAl and in that case no errors appeared during DOS calcu=
lation. Any response in this regard<br>
 =A0 =A0 =A0 =A0will be very helpful for us. Thank you in advance.<br>
<br>
 =A0 =A0 =A0 =A0with regards,<br>
<br>
 =A0 =A0 =A0 =A0--<br>
 =A0 =A0 =A0 =A0Shamik Chakrabarti<br>
 =A0 =A0 =A0 =A0Research Scholar<br>
 =A0 =A0 =A0 =A0Dept. of Physics & Meteorology<br>
 =A0 =A0 =A0 =A0Material Processing & Solid State Ionics Lab<br>
 =A0 =A0 =A0 =A0IIT Kharagpur<br>
 =A0 =A0 =A0 =A0Kharagpur 721302<br>
 =A0 =A0 =A0 =A0INDIA<br>
<br>
<br>
<br>
 =A0 =A0 =A0 =A0_______________________________________________<br>
 =A0 =A0 =A0 =A0Wien mailing list<br></div></div>
 =A0 =A0 =A0 =A0<a href=3D"mailto:Wien at zeus.theochem.tuwien.ac.at" target=
=3D"_blank">Wien at zeus.theochem.tuwien.ac.at</a> <mailto:<a href=3D"mailt=
o:Wien at zeus.theochem.tuwien.ac.at" target=3D"_blank">Wien at zeus.theochem.tuw=
ien.ac.at</a>><div class=3D"im">
<br>
 =A0 =A0 =A0 =A0<a href=3D"http://zeus.theochem.tuwien.ac.at/mailman/listin=
fo/wien" target=3D"_blank">http://zeus.theochem.tuwien.ac.at/mailman/listin=
fo/wien</a><br>
<br>
<br>
 =A0 =A0--<br>
 =A0 =A0-----------------------------------------<br>
 =A0 =A0Peter Blaha<br>
 =A0 =A0Inst. Materials Chemistry, TU Vienna<br>
 =A0 =A0Getreidemarkt 9, A-1060 Vienna, Austria<br>
 =A0 =A0Tel: +43-1-5880115671<br>
 =A0 =A0Fax: +43-1-5880115698<br></div>
 =A0 =A0email: <a href=3D"mailto:pblaha at theochem.tuwien.ac.at" target=3D"_b=
lank">pblaha at theochem.tuwien.ac.at</a> <mailto:<a href=3D"mailto:pblaha@=
theochem.tuwien.ac.at" target=3D"_blank">pblaha at theochem.tuwien.ac.at</a>&g=
t;<br>
 =A0 =A0-----------------------------------------<br>
 =A0 =A0_______________________________________________<br>
 =A0 =A0Wien mailing list<br>
 =A0 =A0<a href=3D"mailto:Wien at zeus.theochem.tuwien.ac.at" target=3D"_blank=
">Wien at zeus.theochem.tuwien.ac.at</a> <mailto:<a href=3D"mailto:Wien at zeu=
s.theochem.tuwien.ac.at" target=3D"_blank">Wien at zeus.theochem.tuwien.ac.at<=
/a>><div class=3D"im">
<br>
 =A0 =A0<a href=3D"http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"=
 target=3D"_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<=
/a><br>
<br>
<br>
<br>
<br>
--<br>
Shamik Chakrabarti<br>
Research Scholar<br>
Dept. of Physics & Meteorology<br>
Material Processing & Solid State Ionics Lab<br>
IIT Kharagpur<br>
Kharagpur 721302<br>
INDIA<br>
<br>
<br>
<br></div><div class=3D"im">
_______________________________________________<br>
Wien mailing list<br>
<a href=3D"mailto:Wien at zeus.theochem.tuwien.ac.at" target=3D"_blank">Wien at z=
eus.theochem.tuwien.ac.at</a><br>
<a href=3D"http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target=
=3D"_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
</div></blockquote><font color=3D"#888888">
<br>
-- <br>
<br>
 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =
=A0P.Blaha<br>
--------------------------------------------------------------------------<=
br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-15671 =A0 =A0 =A0 =A0 =A0 =A0 FAX: +43-1-58801-15698<br>
Email: <a href=3D"mailto:blaha at theochem.tuwien.ac.at" target=3D"_blank">bla=
ha at theochem.tuwien.ac.at</a> =A0 =A0WWW: <a href=3D"http://info.tuwien.ac.a=
t/theochem/" target=3D"_blank">http://info.tuwien.ac.at/theochem/</a><br>
--------------------------------------------------------------------------<=
/font><div><div></div><div class=3D"h5"><br>
_______________________________________________<br>
Wien mailing list<br>
<a href=3D"mailto:Wien at zeus.theochem.tuwien.ac.at" target=3D"_blank">Wien at z=
eus.theochem.tuwien.ac.at</a><br>
<a href=3D"http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target=
=3D"_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
</div></div></blockquote></div><br><br clear=3D"all"><br>-- <br>Shamik Chak=
rabarti<br>Research Scholar<br>Dept. of Physics & Meteorology<br>Materi=
al Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 72=
1302<br>
INDIA<br>
</div>

--000e0cd5169a3f490504a50737c6--

More information about the Wien mailing list