Dear all
I have a GGA+U+SO calculation with wien2k-11 I have different result between
band structure and Dos
so,what is problem
please help me
___
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Wien@zeus.theochem.tuwien.ac.at
Dear all
I have calculated the charge Density for materiau ferromagnetic ;
the probleme is ; how to draw the graph of the charge density
because I not find the file rho1 dn and up ;I found just rho1
thanks ;help me ___
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Dear blaha and wien2k user
I have done the spin-polarization calculation of charge density
which file I should be taken to draw the plot (up; dn )
for charge density
thanks ___
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Wien@zeus.theochem.tuwien.ac.at
-
Dear all
I have done the optimization of antiferromagnetic calculation but Ifound the
error ; what this problem please .is that are the problem in the WIEN2k 2008
Calculating LaO2 in /home/wien/AICHA/AFM2/LaO2
on aicha-desktop with PID 11937
start (dimanche 31 mars
Dear all
I have done the optimization of antiferromagnetic calculation but Ifound the
error ; please help me to resolve this problem
Invalid null command.
FORTRAN STOP DSTART ENDS
21.6u 0.0s 3:01.98 11.9% 0+0k 3264+15712io 14pf+0w
Invalid null command.
FORTRAN STOP DSTART ENDS
21.6u 0.0s
Respected Prof.PBalha sir and all wien2k users
how to install the program genetempl to calculate the properties? elastic
-
thanks
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Respected Prof.PBalha sir and all wien2k users
---I'm calculating the properties elastic of cubic ;I Found these message so
what is a problem please?
/home/wien/Desktop/home/cluster/wien2k/08/genetempl: Command not found.
cp: impossible d'?valuer ?tetra.templ?: Aucun fichier ou
Dear Prof.Blaha,
thanks for your quick reply
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Dear All
I'm studing a? 8 atoms supercell of Antiferromgnetic ,all oxygen is nonmagnetic?
kgen in ferromagnetic is ?1200 (47 point )
?for antiferromgnetic, How many points needed taken
case.inst
Ce
Xe 4?
4, 3,1.0? N
4, 3,0.0? N
4,-4,0.0? N
4,-4,0.0? N
5, 2,1.0? N
5, 2,0.0? N
6,-1,1.0? N
Dear ALL
I calculed the optimize for ferromagnetic , but I have got this Error in LAPW2
'l2main' - QTL-B.GT.15., Ghostbands, check scf files
what this?
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Dear All
I'm studying a 8 atoms supercell of Antiferromgnetic (the rare earth)
In runs I'm getting the problem' there is energy in ? ? SCF NOT CONVERGED
kGEN =150
kmax=9
gmax=14
this is my last case.inm
MSEC1? 0.0?? YES? (BROYD/PRATT, extra charge (+1 for additional e), norm)
0.20???
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