[Wien] (no subject)

Dear All In SCF calculation I am getting this problem, so please help Error in LAPW2 'LAPW2' - semicore band-ranges too large, ghostbands ? ** testerror: Error in Parallel LAPW2 with regards KKhan ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] (no subject)

Dear All I need your help regarding the super cell, I have the structure with two atoms, one atom have 2 positions and the other atoms have five positions. I make the super cell with 1*1*1, and the first atom got four positions while the 2nd atom got 10 positions but i need three positions for

[Wien] (no subject)

Dear All Please some one send me the commands for calculating the anti-ferromagnetic calculation. i did these steps did initialization did changes case.inst but when i give the command runafm_lapw -p -orb -ec 0.1 stop error case.inclmcopy files not found. please guide me where is the

[Wien] (no subject)

Dear All Please some one send me the commands for calculating the anti-ferromagnetic calculation. i did these steps did initialization did changes case.inst but when i give the command runafm_lapw -p -orb -ec 0.1 stop error case.inclmcopy files not found. please guide me where is the

[Wien] (no subject)

Dear All  Please help me, how to solve this problem Error in LAPW1  'SELECT' - no energy limits found for atom   4  L= 0                            'SELECT' - E-bottom   -1.28448   E-top -200.0  with best regards sikander ___ Wien mailing list

Re: [Wien] (no subject)

can see without additional information (like that shown in STDOUT, dayfile, or error files). On 8/20/2014 12:24 AM, kalsoom Khan wrote: Dear All Please help me,  I am doing calculation using mBJ, the calculation for the first step is OK, but when i do the second step i get this problem lapw1

[Wien] (no subject)

Dear All Please help me,  I am doing calculation using mBJ, the calculation for the first step is OK, but when i do the second step i get this problem lapw1 crash Even i tried the mBJ calculation for 7 compound... but getting the same problem. so please help me that how to solve this.. with best

[Wien] (no subject)

Dear all  please help me, how to optimized the structure for tetragonal and orthorhombic  symmetry  with best regards kkhan ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

[Wien] (no subject)

Dear All Please some one help me in providing the information or research paper, for comparing the results of SEM and TEM with the work done on Wien2k. So please some one tell me can we do this comparison? if yes then please send me some informations. with best regards

[Wien] Need help

Dear all I am making the supercell but when i doped an atom.. i get this problem  ERROR: (multiplicity of atom          20 )*(number of pointgroup-operations)  ERROR: is NOT = (number of spacegroup-operations)  ERROR: MULT:           2  ISYM:           2  NSYM           2  ERROR: Check your

[Wien] (no subject)

Dear All I am doing SCF but i get ths problem in initialization   lstart      (20:57:50)   SELECT XCPOT:   recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)                 5: LSDA                11: WC-GGA (Wu-Cohen 2006)                19: PBEsol-GGA (Perdew etal. 2008) 13   SELECT ENERGY

Re: [Wien] (no subject)

case.struct. You might have been trying various things in this folder, and eventually started init_lapw with an inappropriate case.inst present? Delete case.inst, start init_lapw again, and the problem will probably have disappeared. Stefaan On 5/04/2014 21:00, kalsoom Khan wrote: Dear All

[Wien] (no subject)

Dear All Please help me i am doing calculation by using GGA+U, but i get this problem forrtl: severe (24): end-of-file during read, unit 10, file /auto/scratch/azam/job_4443022.arien.ics.muni.cz/case/case.dmatup Image              PC                Routine            Line        Source orb        

[Wien] (no subject)

Dear All Please help me, i am doing initialization but i get this error   recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)                 5: LSDA                11: WC-GGA (Wu-Cohen 2006)                19: PBEsol-GGA (Perdew etal. 2008) 13   SELECT ENERGY to separate core and valence

Re: [Wien] (no subject)

with experiment ?? b) your case.inst file is wrong since you started once with a wrong structure.  rm Ce2PdIn8.inst;  then do the initialization again. On 03/24/2014 10:03 AM, kalsoom Khan wrote: Dear All Please help me, i am doing initialization but i get this error     recommended: 13: PBE-GGA (Perdew

[Wien] (no subject)

Dear All I am rung the scf for one of the compound, but it give me this error init_lapw next is setrmt Automatic determination of RMTs. Please specify the desired RMT reduction compared to almost touching spheres. Typically, for a single calculation just hit enter, for force minimization use 1-5;

[Wien] Need your help

Dear All I did calculation using both Spin Orbit Coupling and GGA+U. The calculation has been completed but know I want to calculate the DOS, Band structure, Optical properties. So please could you help me that how I have to give the commands for calculating these properties. For example for

[Wien] Need your help

Dear All Sir hope you will be in good health, I did calculation using both Spin Orbit Coupling and GGA+U. The calculation has been completed but know I want to calculate the DOS, Band structure, Optical properties. So please could you help me that how I have to give the commands for calculating

[Wien] Need Help please

Dear All Why we use Gmax=12 in our calculation, Please explain me what it means, (i.e. i don't know the Gmax) With regards kalsoom___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

[Wien] Need your help

Dear all Please help me Can we do Spin Orbit Coupling with out spin polarization. With regards Kalsoom___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] Need your kind help

Dear All, Will some one guide me to how calculate the piezoelectric properties in Wien2k. Please some one help me. with best regards Kalsoom___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

Re: [Wien] Please help me

...@theochem.tuwien.ac.at wrote: There is no GW module officially included in WIEN2k, but a separate GW code being developed by Mr. Hong Jiang: http://www.chem.pku.edu.cn/jianghgroup/codes/fhi-gap.html Be aware that GW calculations require important computational ressources. F. Tran On Thu, 6 Feb 2014, kalsoom

[Wien] Please help me

Dear All Please some one help me that can i do calculation using GW method in Wien2k. If yes then how please help me. with best regards Kalsoom___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

Re: [Wien] Not able to stop charge leakage. Tried Reduced RMT/seperation energy

SELECT ENERGY to separate core and valence 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 Please try to give -7.0, if this again leak out then give -8.0 and go up to -9.8

[Wien] Need your attention please

Dear all How can i get the equilibrium energies of the pure atomic components like  Sc2CrZ compounds,  so how i can get for ESc, ECr and EZ. with best regards Kalsoom___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] Need your attention please

Dear all I have problem in optimization, i want to optimize the the lattice constant.. but i have contrast in the reults. I did the optimization for two cubic compounds, in which for one compound the lattice constant increased from the experimental values. While for the other compound the

Re: [Wien] Need your attention please

Eng Northwestern University www.numis.northwestern.edu 847 491 3996 On Jan 30, 2014 8:13 AM, kalsoom Khan kkkhan.qu...@yahoo.com wrote: Dear all I have problem in optimization, i want to optimize the the lattice constant.. but i have contrast in the reults. I did the optimization for two cubic

[Wien] Help me

please dear all i was studying one paper, in which i read the calculations are converged with respect to Rmt*Kmax up to 8.0 correspondinding to 29181 plane waves so can some say me that how i can find the plane waves valve i.e . with regards kkhan___

[Wien] Please help me

Dear All In the attachment there is CIF file, i want to run the SCF but i failed, so please some one help me that whats the problem. with regards K.K khan 413880.cif Description: x-unknown/cif ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] (no subject)

Dear All please help me, i am doing the SCF for the BaAlSiH compound but when they ask from me the K-points, so when i give the K-points this give me this error 0.161u 0.010s 0:07.86 2.1%  0+0k 0+0io 0pf+0w - continue with kgen or edit the BaAlSiH.inst file and rerun lstart (c/e) c -

[Wien] Regarding moniclinic structure

Dear All i possess some problem in making the structure file for the monoclinic symetry for the space group 12. I put the correct valves but i get this error: beta = 116.641000  and not equal 90. Exiting now. diff: Hg3S2Bi2Cl6.outputsgroup: No such file or directory diff:

[Wien] Regarding RMT

Dear All I am facing the problem in RMT valves, when i am doing the initialization, so this give me error in RMT's i.e. :WARNING: 0.022  I    CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart

[Wien] Need your help

Dear All Please help me that how we can find the binding energy in Wien2k. with best regards KKKhan___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] Need help

Dear All  please help me that what the parameter RMTKMAX mean? And why this parameter RMTKMAX is equall to 7? with regards Kalsoom khan___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH