I used your struct file:
init_lapw -b -numk 10 -rkmax 6
run_lapw
no problems, converges in few iterations.
PS: A "good" calculation should take more k-points and larger rkmax
Am 08.04.2015 um 13:40 schrieb wasim raja Mondal:
I was running with wien2k_14. I have reproduced the same error with wien2k_13.
My structure file is given below:
TlSbSe2
P LATTICE,NONEQUIV.ATOMS: 8 4_P21
MODE OF CALC=RELA unit=ang
17.093770 7.742211 23.902777 90.000000110.390000 90.000000
ATOM -1: X=0.05380000 Y=0.01130000 Z=0.85510000
MULT= 2 ISPLIT= 8
-1: X=0.94620000 Y=0.51130000 Z=0.14490000
Tl NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 81.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.06130000 Y=0.00700000 Z=0.39590000
MULT= 2 ISPLIT= 8
-2: X=0.93870000 Y=0.50700000 Z=0.60410000
Se NPT= 781 R0=0.00005000 RMT= 2.3600 Z: 34.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.18780000 Y=0.00440000 Z=0.61250000
MULT= 2 ISPLIT= 8
-3: X=0.81220000 Y=0.50440000 Z=0.38750000
Sb NPT= 781 R0=0.00001000 RMT= 2.4800 Z: 51.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.20850000 Y=0.00400000 Z=0.10790000
MULT= 2 ISPLIT= 8
-4: X=0.79150000 Y=0.50400000 Z=0.89210000
Se NPT= 781 R0=0.00005000 RMT= 2.3600 Z: 34.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.31480000 Y=0.49900000 Z=0.35950000
MULT= 2 ISPLIT= 8
-5: X=0.68520000 Y=0.99900000 Z=0.64050000
Tl NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 81.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.41900000 Y=0.50800000 Z=0.11130000
MULT= 2 ISPLIT= 8
-6: X=0.58100000 Y=0.00800000 Z=0.88870000
Sb NPT= 781 R0=0.00001000 RMT= 2.4800 Z: 51.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.60530000 Y=0.00000000 Z=0.38160000
MULT= 2 ISPLIT= 8
-7: X=0.39470000 Y=0.50000000 Z=0.61840000
Se NPT= 781 R0=0.00005000 RMT= 2.3600 Z: 34.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.65580000 Y=0.00800000 Z=0.10510000
MULT= 2 ISPLIT= 8
-8: X=0.34420000 Y=0.50800000 Z=0.89490000
Se NPT= 781 R0=0.00005000 RMT= 2.3600 Z: 34.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
2 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
-1 0 0 0.00000000
0 1 0 0.50000000
0 0-1 0.00000000
2
On Wed, Apr 8, 2015 at 5:05 PM, Lyudmila Dobysheva <lyuk...@mail.ru
<mailto:lyuk...@mail.ru>> wrote:
On 08.04.2015 14:06, wasim raja Mondal wrote:
I think structure is correct because it has run successfully
in quantum espresso. In the initialization I am getting this warning:
Commandline: *x symmetry *
Program input is: *""*
alpha(2) .gt. 91.0; reset to 90.1
Is it reason for the error? How can I find alpha(2)? In which file?
I don't know.
On Wed, Apr 8, 2015 at 1:05 PM, Lyudmila Dobysheva <lyuk...@mail.ru
<mailto:lyuk...@mail.ru>> wrote:
1) take the earliest version of WIEN
Of course, I meant here the most fresh version, the last one.
2) make a fresh directory and copy there the last struct and
initialization files, reproduce the error under fresh WIEN,
play with parameters in order to clear the problem,
3) meanwhile, search the mailing list with the words SECLR4 -
Error
and see how it was solved earlier
4) send us more information if you fail.
You may also try slightly different lattice parameters, with a
hope
that this will help.
By the way, make "x nn" and check if there is no overlapping
for
this struct file.
Lyudmila Dobysheva
------------------------------__------------------------------__------
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
------------------------------__------------------------------__------
Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: l...@ftiudm.ru <mailto:l...@ftiudm.ru>, lyuk...@mail.ru
<mailto:lyuk...@mail.ru> (office)
lyuk...@gmail.com <mailto:lyuk...@gmail.com> (home)
Skype: lyuka17 (home), lyuka18 (office)
http://ftiudm.ru/content/view/__25/103/lang,english/
<http://ftiudm.ru/content/view/25/103/lang,english/>
------------------------------__------------------------------__------
_________________________________________________
Wien mailing list
w...@zeus.theochem.tuwien.ac.__at <mailto:Wien@zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien
<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html
<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
-----------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
