[Wien] (no subject)

[Mouna Mesbahi]

Hello user’s wien2k
I want study the structure of Cu2SnS3 but in this structure Cu and Sn are in 
the same position so 
it might be possible to do the calculation instead with a supercell 
can any one tell me How creating the supercell for partial occupancies
thank you in advance ___
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[Wien] (no subject)

[Mouna Mesbahi]

Hello ;
I have a calculation with mbj potential of II– (VI)2 dichalcogenides all steps 
ends well  but in the band struct x irrep i have this error  :
trsym:cannot find class
0.4u 0.1s 0:00.58 98.2% 0+0k 0+664io 0pf+0w

So how to result this error please
Cordially mouna mesbahi
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] (no subject)

[Mouna Mesbahi]

Hello ;
I have a calculation with mbj potential of II– (VI)2 dichalcogenides all steps 
ends well  but in the band struct x irrep i have this error  :
trsym:cannot find class
0.4u 0.1s 0:00.58 98.2% 0+0k 0+664io 0pf+0w
 
So how to result this error please
Cordially mouna mesbahi
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] (no subject)

[Mouna Mesbahi]

hello user WIEN2k
?please I want to know? how to calculate the elastic properties? with mBJ 
?potential 
thank you in advance
cordially mouna Mesbahi
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[Wien] (no subject)

[Mouna Mesbahi]

hello
I want to know please is what is WIEN2k loop if I install it in an external 
hard drive in which I installed ubuntu and WIEN2k.
thank you in advance
cordially mouna Mesbahi




De?: Mouna Mesbahi 
??: "wien at zeus.theochem.tuwien.ac.at"  
Envoy? le : Dimanche 27 janvier 2013 19h49
Objet?: 


hello
Please I need your help I am launching a calculation leads to the Elements 
constituents of compounds A2IBIICIV X4VI, mysystem will stop the cycle 7 ?in 
step ?LAPW2 and I could not solve this problem
thank you in advance
cordially mouna
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[Wien] (no subject)

[Mouna Mesbahi]

hello
Please I need your help I am launching a calculation leads to the Elements 
constituents of compounds A2IBIICIV X4VI, mysystem will stop the cycle 7 ?in 
step ?LAPW2 and I could not solve this problem
thank you in advance
cordially mouna
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[Wien] (no subject)

[Mouna Mesbahi]

hello i have wien2k_11 and my system is CuInSe2??nonmagnetic calcul , but the 
system will stop? in the third scf cycle stages the??in? lapw2 it displays" 
error in lapw2"
note: the scf cycle 1 and 2 normal ending
thank you in advance
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[Wien] (no subject)

[Mouna Mesbahi]

hello
I have a calculation of a semiconductor I-III-VI nonmagnetic, but the system 
will stop? in the third scf cycle stages the??in? lapw2 it displays error in 
lapw2
note: the scf cycle 1 and 2 normal ending
thank you in advance
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[Wien] (no subject)

[Mouna Mesbahi]

hello
I have a calculation of a semiconductor I-III-VI nonmagnetic, but the system 
will stop? in the third scf cycle stages the??in? lapw2 it displays error in 
lapw2
note: the scf cycle 1 and 2 normal ending
thank you in advance
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[Wien] Re :

[Mouna Mesbahi]

hello;
Please I have a system in which I have a nickel atom (transition material) in 
the optimization stage I afffiche error in lapw1 (can not open unit 18) how to 
solve this problem please
thank you in advance
cordially mouna




De?: Mouna Mesbahi 
??: "wien at zeus.theochem.tuwien.ac.at"  
Envoy? le : Vendredi 20 janvier 2012 13h36
Objet?: 


I have already tried the dituted semicondictors please i want to ask you if it 
is obliged to pass by the generation of supercelle to add the impurity
thank you in advance
cordially mouna Mesbahi
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[Wien] Re :

[Mouna Mesbahi]

Hello;
I have a structure studied in the literature for a temperature T = 300K how I 
can achieve this requirement with wien2k;
thank you in advance
cordially mouna




De?: Mouna Mesbahi 
??: "wien at zeus.theochem.tuwien.ac.at"  
Envoy? le : Vendredi 20 janvier 2012 13h36
Objet?: 


I have already tried the dituted semicondictors please i want to ask you if it 
is obliged to pass by the generation of supercelle to add the impurity
thank you in advance
cordially mouna Mesbahi
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[Wien] (no subject)

[Mouna Mesbahi]

I have already tried the dituted semicondictors please i want to ask you if it 
is obliged to pass by the generation of supercelle to add the impurity
thank you in advance
cordially mouna Mesbahi
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[Wien] (no subject)

[Mouna Mesbahi]

Hello ; I am running wien version?11 on a machine of type?dell N5010?, fortran 
compiler?pgf and math libraries gcc. I'm working on a spinel structure 
CuCrZrSe4 I solved the problem of R0 and RMT but now?I have a problem with it 
lapwup1as follows:
Error in LAPW1
? SELECT - no energy limits found for L = 0
? SELECT - E-bottom-top E -200.0 -200.0
and scfup1 file is as follows:
 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu1
: e__0001: OVERALL ENERGY PARAMETER IS 1.1000
?? OVERALL BASIS IS SET ON ATOM Lapwai
: E1_0001: E (1) = 1.1000
? APW + lo
: E1_0001: E (1) = -4.1555 E (BOTTOM) = 7109 E (TOP) = 1202
? LOCAL ORBITAL
So please how to solve this problem and thank you in advance
cordially mouna Mesbahi
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[Wien] (no subject)

[Mouna Mesbahi]

Hello ; I am running wien version?11 on a machine of type?dell N5010?, fortran 
compiler?pgf and math libraries gcc. I'm working on a spinel structure 
CuCrZrSe4 I solved the problem of R0 and RMT but now?I have a problem with it 
lapwup1as follows:
Error in LAPW1
? SELECT - no energy limits found for L = 0
? SELECT - E-bottom-top E -200.0 -200.0
and scfup1 file is as follows:
 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu1
: e__0001: OVERALL ENERGY PARAMETER IS 1.1000
?? OVERALL BASIS IS SET ON ATOM Lapwai
: E1_0001: E (1) = 1.1000
? APW + lo
: E1_0001: E (1) = -4.1555 E (BOTTOM) = 7109 E (TOP) = 1202
? LOCAL ORBITAL
So please how to solve this problem and thank you in advance
cordially mouna Mesbahi
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[Wien] (no subject)

[Mouna Mesbahi]

* Hello ;
* I am running wien version?11 on a machine of type?dell N5010?, 
fortran compiler?pgf and math libraries gcc. 
* I'm working on a spinel structure CuCrZrSe4 and I have a problem with 
it lstart m'affiche: Commandline: x lstart-up
Program input is: "13 -6.0"

?? SELECT XCPOT:
?? recommended: 13: GGA-PBE (Perdew-Burke-Ernzerhof 96)
 5: LSDA
??? 11: WC-GGA (Wu-Cohen 2006)
??? 19: PBEsol-GGA (Perdew et al. 2008)
?? SELECT ENERGY core and valence to Separate states:
?? recommended: -6.0 Ry (check How Much core charge leaks out of MT-sphere)
?? Alternatively: Specify charge localization
?? (between 0.97 and 1.0) to select core state

WARNING: R0 for an atom Z = 29.00 too big


WARNING: R0 for atom Z = -2 24.00 too big


WARNING: R0 for atom Z = 40.00 -3 too big


: WARNING: CORE 0667 Zr electrons leak out of MT-sphere!!
: WARNING: touch. LCOR and run scf-cycle overlap with core density
: WARNING: Gold: rerun lstart with lower E-core separation energy

WARNING: R0 for atom Z = -4 34.00 too big

lstart ENDS
0.028 0.498u 0:00.60 85.0% 0 +0 k 0 2320 1768 13PF io w

even though I changed in the second stage R0 de'initialisation "view outputnn" 
as shown.
When I run SCF-cycle it stops at uplapw1 it displays:
Error in LAPW1
? SELECT - no energy limits found for L = 0
? SELECT - E-E-top bottom -10.31100 -200.0
* Please I really need your help and thank you in advance
cordially mouna Mesbahi
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