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This message usually means that your case.in1 file is not suitable (or
not compatible with the current potential).
Check for which atom/l the problem occurs. Your input required to find
E-top/e-bottom for this atom/l and it was not able to find that.
Is this a fresh calculation after init_lapw
Are you using WIEN2k_10 ??? It should not happen anymore.
Hexagonal lattice ??? min_lapw could have produced atomic positions,
which are not completely equivalent anymore (like 0.333 and
0.66) because of rounding errors.
Check your atomic positions manually.
Am 23.10.2010 06:22,
It could be, that you are using some WIEN2k_10 version, which has a bug
in x_lapw. Either download the most recent version, or check the mailing
list.
(Most likely a problem with the awk command, which should find inversion
symmetry:
set cmplx1=`cut -b -6 $file.struct |awk 'BEGIN{c=c};{if ($0
To fix it I sourced mklvarsem64t.sh, so the $INCLUDE variable became
Did you also source the corresponding file for the ifort compiler ?
Am 22.10.2010 11:39, schrieb Maxim Rakitin:
Dear WIEN2k experts,
I tried to compile WIEN2k_10.1 on the cluster of my university (SuSE
linux, Xeon 53XX
: m.abbasnejad at gmail.com
Website: http://physics.ut.ac.ir
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considerations!!
?couter
Lire phon?tiquement
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Maybe a problem with the old compiler / mkl version ?
Am 23.10.2010 08:56, schrieb mohaddeseh abbasnejad:
Dear Dr. Blaha,
Thanks for your reply.
I have tested it for some examples including TiC, Rutile TiO2.
and in all cases, it has failed to run any more.
Yours,
On Fri, Oct 22, 2010
Use x supercell to generate a film with some vacuum.
Am 23.10.2010 13:09, schrieb ould mohammed brahim khalil:
I have the honor and pleasure for you the send the message,Mr. Professor
I inform you that I am a student searchin laboratory of magnetism and
high energy physics in Morocco.
I
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I am probably not qualified to comment on what brj.f does, but I do
notice that the segmentation fault in line 46 occurs on a line that
tries to print tau_falsch when no value has ever been assigned to
this variable.
You could try inserting the line tau_falsch = 0D0 before the
IF RHO.GT.1.D-18
Hello Martin,
I added the line tau_falsch = 0D0
right before the IF (RHO .GT. 1D-18) THEN in the brj.f subroutine as you
would see below:
SUBROUTINE BRJ(RHO,GRHO,G2RHO,TAU,VXBRJ,ir)
!A. D. Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989).
!A. D. Becke and E. R. Johnson, J. Chem.
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