[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 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
[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 the first atom and 8 positions for the second atom. So please help me what should I do. with regrads Kalsoom ___ 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
[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 problem.. with best regards sikander ___ 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
[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 problem.. with best regards sikander ___ 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
[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 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
Re: [Wien] (no subject)
Respected prof Thanks Sir Gavin Abo with best regards sikander On Wednesday, August 20, 2014 6:25 AM, Gavin Abo gs...@crimson.ua.edu wrote: 'LAPW1 crashed' is commonly from a preceding error like rsh: command not found [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01194.html] or can't open unit [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01445.html] or lapw1c: command not found [http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-November/011821.html] Since there is a multitude of possible causes, probably nobody can help as you 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 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 regards sikander ___ 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___ 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
[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 regards sikander___ 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
[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 MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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 KKHAN___ 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
[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 struct file with x sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 21 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 2 ISYM: 2 NSYM 2 ERROR: Check your struct file with x sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 22 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 2 ISYM: 2 NSYM 2 ERROR: Check your struct file with x sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 23 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 2 ISYM: 2 NSYM 2 ERROR: Check your struct file with x sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 24 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 2 ISYM: 2 NSYM 2 ERROR: Check your struct file with x sgroup -- ERROR -- - check in Case.outputs the symmetry operations, the point symmetries and compare with results from sgroup if you find errors (often from rounding errors of positions), apply x patchsymm - continue with lstart or edit the Case.struct_st file (c/e/x) c STOP: YOU MUST FIX your struct file YOU SHOULD PROBABLY ACCEPT THE STRUCT-FILE FROM SGROUP ( Case.struct_sgroup ) AND/OR APPLY x patchsymm; cp Case.struct_patchsymm Case.struct Please help me. With regards KKHAN___ 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
[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 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 -9.8 LSTART ENDS 0.140u 0.016s 0:06.17 2.4% 0+0k 0+1056io 0pf+0w ERROR !!! nstop,iter,tets,test 362 1 9.99974752427E-007 nstop,iter,tets,test 362 1 9.99974752427E-007 nstop,iter,tets,test 362 1 9.99974752427E-007 nstop,iter,tets,test 362 1 9.99974752427E-007 You have to change your atomic configuration in Ce2PdIn8.inst - continue with kgen or edit the Ce2PdIn8.inst file and rerun lstart (c/e) Please help me in solving the problem with best regards KKhan___ 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
Re: [Wien] (no subject)
Dear SIr Stefaan I make the new directory and only transferred the struct.file but getting the same problem. with best regards KKHAN On Saturday, April 5, 2014 9:07 PM, Stefaan Cottenier stefaan.cotten...@ugent.be wrote: It is very likely that your case.inst file is not consistent with your 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 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 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 -9.8 LSTART ENDS 0.140u 0.016s 0:06.17 2.4% 0+0k 0+1056io 0pf+0w ERROR !!! nstop,iter,tets,test 362 1 9.99974752427E-007 nstop,iter,tets,test 362 1 9.99974752427E-007 nstop,iter,tets,test 362 1 9.99974752427E-007 nstop,iter,tets,test 362 1 9.99974752427E-007 You have to change your atomic configuration in Ce2PdIn8.inst - continue with kgen or edit the Ce2PdIn8.inst file and rerun lstart (c/e) Please help me in solving the problem with best regards KKhan ___ 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 ___ 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___ 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
[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 004A123A Unknown Unknown Unknown orb 0049FD36 Unknown Unknown Unknown orb 004540C0 Unknown Unknown Unknown orb 0041C7AF Unknown Unknown Unknown orb 0041BCB7 Unknown Unknown Unknown orb 0043946E Unknown Unknown Unknown orb 0040B2C5 init_ 294 init.f orb 004039F1 MAIN__ 103 main.f orb 004033DC Unknown Unknown Unknown libc.so.6 7F2B8AA96C8D Unknown Unknown Unknown orb 004032D9 Unknown Unknown Unknown Please help me with regards kkhan___ 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
[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 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 -9.8 LSTART ENDS 0.144u 0.020s 0:05.27 3.0% 0+0k 0+1064io 0pf+0w ERROR !!! nstop,iter,tets,test 362 1 9.99974752427E-007 nstop,iter,tets,test 362 1 9.99974752427E-007 nstop,iter,tets,test 362 1 9.99974752427E-007 nstop,iter,tets,test 362 1 9.99974752427E-007 You have to change your atomic configuration in Ce2PdIn8.inst - continue with kgen or edit the Ce2PdIn8.inst file and rerun lstart (c/e) So please help me. with regards KKhan___ 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
Re: [Wien] (no subject)
Thanks Sir Peter Blaha for the reply... Ok i will try again On Monday, March 24, 2014 10:34 AM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: 2 possible sources of error: a) Your struct file is wrong. What are your RMT radii ? Are the distances (case.outputnn) in agreement 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-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 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 -9.8 LSTART ENDS 0.144u 0.020s 0:05.27 3.0% 0+0k 0+1064io 0pf+0w ERROR !!! nstop,iter,tets,test 362 1 9.99974752427E-007 nstop,iter,tets,test 362 1 9.99974752427E-007 nstop,iter,tets,test 362 1 9.99974752427E-007 nstop,iter,tets,test 362 1 9.99974752427E-007 You have to change your atomic configuration in Ce2PdIn8.inst - continue with kgen or edit the Ce2PdIn8.inst file and rerun lstart (c/e) So please help me. with regards KKhan ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ -- ___ 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___ 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
[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; for volume effects you may need even larger reductions. Enter reduction in % 5 Use old or new scheme (o/N) specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] DSTMAX: 20.442121860 iix,iiy,iiz 3 3 2 33.91416 33.91416 36.832652000 ERROR !!! RMT( 1)=2.0 AND RMT( 1)=2.0 SUMS TO 4.0 GT NNN-DIST= 0.00113 ERROR !!! RMT( 2)=2.0 AND RMT( 2)=2.0 SUMS TO 4.0 GT NNN-DIST= 0.00113 ERROR !!! RMT( 3)=2.0 AND RMT( 6)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.20152 ERROR !!! RMT( 3)=2.0 AND RMT( 7)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.52304 ERROR !!! RMT( 4)=2.0 AND RMT( 6)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.23827 ERROR !!! RMT( 4)=2.0 AND RMT( 5)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.24825 ERROR !!! RMT( 4)=2.0 AND RMT( 7)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.66786 ERROR !!! RMT( 5)=2.0 AND RMT( 4)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.24825 ERROR !!! RMT( 6)=2.0 AND RMT( 3)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.20152 ERROR !!! RMT( 6)=2.0 AND RMT( 4)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.23827 ERROR !!! RMT( 7)=2.0 AND RMT( 3)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.52304 ERROR !!! RMT( 7)=2.0 AND RMT( 4)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.66786 WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file NN created a new EuN7Si4Yb.struct_nn file NN created a new CASE.STRUCT_NN FILE 0.076u 0.012s 0:00.13 61.5% 0+0k 2008+752io 9pf+0w atom Z RMT-max RMT 1 70.0 0.00 0.00 2 63.0 0.00 0.00 3 14.0 1.40 1.40 4 14.0 1.41 1.40 5 7.0 1.65 1.62 6 7.0 1.62 1.62 7 7.0 1.79 1.62 Do you want to accept these radii; discard them; or rerun setRmt (a/d/r): With regards kkhan ___ 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
[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 DOS we simply give x lapww -p -qtl But for this (Spin Orbit Coupling and GGA+U), i don't know. Sir waiting for your kind reply. with regards K.Kalsoom___ 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
[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 these properties. For example for DOS we simply give x lapww -p -qtl But for this (Spin Orbit Coupling and GGA+U), i don't know. Sir waiting for your kind reply. with regards K.Kalsoom___ 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
[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 MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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 SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Please help me
Thanks sir F. Tran. Please sir could you help me to provide the email address of any specialist who can work here in Europe. So that i should contact with him/her for GW method. With best regards Kalsoom On Thursday, February 6, 2014 1:38 PM, t...@theochem.tuwien.ac.at t...@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 Khan wrote: 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 SEARCH the MAILING-LIST at: 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
[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 SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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 On Monday, February 3, 2014 11:40 AM, Naseem Hassan rahesk...@gmail.com wrote: Dear Users I tried to stop the charge leakage although I changed the seperation energy up to -10Ry and also reduced the RMT upto 5%. Both of the actions was not able to prevent charge density. Kindly have a look on the information below to understand the problem. SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) 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 :WARNING: 0.965 Te CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: ORBITAL: 4P*-8.883-8.883 :WARNING: ORBITAL: 4P -8.169-8.169 :WARNING: 0.965 Te CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: ORBITAL: 4P*-8.883-8.883 :WARNING: ORBITAL: 4P -8.169-8.169 LSTART ENDS 0.167u 0.008s 0:00.17 94.1% 0+0k 0+960io 0pf+0w Best Reagrds Naseem ___ 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___ 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
[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 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
[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 lattice constant were decreased. so please help me that which one is wrong. Either the optimized lattice constant increased or decreased. 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: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Need your attention please
Thank sir Laurence Marks For your kind reply. with best regards kalsoom On Thursday, January 30, 2014 3:38 PM, Laurence Marks l-ma...@northwestern.edu wrote: There is nothing wrong so long as this is only a few percent although this is a bit unusual. Normally PBE gives lattice constants too large, LDA too small with PBEsol WC closer to experiment. I myself do not consider agreement between expt calculated lattice constants (within a few percent) to be a very useful test of functionals despite what is in the literature. __ Laurence Marks Dept Mat Sci 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 compounds, in which for one compound the lattice constant increased from the experimental values. While for the other compound the lattice constant were decreased. so please help me that which one is wrong. Either the optimized lattice constant increased or decreased. 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: 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
[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 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
[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 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
[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 - in BaAlSiH.in1_st select RKmax ( usually 5.0 - 9.0 ) - in BaAlSiH.in2_st select LM's, GMAX and Fermi-Energy method inputfiles prepared (15:00:32) inputfiles for lapw1c/2c prepared, no inversion present (15:00:32) kgen (15:00:32) 6 symmetry operations without inversion inversion added (non-spinpolarized non-so calculation) NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) 200 length of reciprocal lattice vectors: 0.891 0.891 0.638 6.535 6.535 4.683 24 k-points generated, ndiv= 6 6 4 KGEN ENDS 0.003u 0.002s 0:03.65 0.0% 0+0k 0+0io 0pf+0w - check in BaAlSiH.klist number of generated K-points - continue with dstart or execute kgen again or exit (c/e/x) c dstart -c (15:00:39) forrtl: severe (24): end-of-file during read, unit 81, file /data/new/azam/BaAlSiH/BaAlSiH.rsp Image PC Routine Line Source dstart 004C179D Unknown Unknown Unknown dstart 004C02A5 Unknown Unknown Unknown dstart 00466650 Unknown Unknown Unknown dstart 0042ED3A Unknown Unknown Unknown dstart 0042E530 Unknown Unknown Unknown dstart 0044322C Unknown Unknown Unknown dstart 0040F57B init_ 96 init.f dstart 0040E26D MAIN__ 9 dstart.f dstart 004035AC Unknown Unknown Unknown libc.so.6 0032F561D994 Unknown Unknown Unknown dstart 004034B9 Unknown Unknown Unknown 0.002u 0.000s 0:00.01 0.0% 0+0k 0+0io 2pf+0w error: command /home/azam1/WIEN2k111-lopw/dstart dstart.def failed stop error [azam1@hpc BaAlSiH]$ with regards sikander ___ 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
[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: Hg3S2Bi2Cl6.outputsgroup1: No such file or directory error: beta = 116.641000 and not equal 90. Exiting now. 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /home/azam1/WIEN2k111-lopw/sgroup -wi Hg3S2Bi2Cl6.struct -wo Hg3S2Bi2Cl6.struct_sgroup -set-TOL=0.1 failed so what should i do, please help me. 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: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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 with lower E-core separation energy :WARNING: ORBITAL: 4P* -9.908 -9.903 :WARNING: ORBITAL: 4P -9.097 -9.091 :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 with lower E-core separation energy :WARNING: ORBITAL: 4P* -9.908 -9.903 :WARNING: ORBITAL: 4P -9.097 -9.091 :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 with lower E-core separation energy :WARNING: ORBITAL: 4P* -9.908 -9.903 :WARNING: ORBITAL: 4P -9.097 -9.091 LSTART ENDS 1.868u 0.119s 0:06.81 28.9% 0+0k 0+0io 0pf+0w WARNING: 0.022 I CORE electrons leak out of MT-sphere WARNING: 0.022 I CORE electrons leak out of MT-sphere WARNING: 0.022 I CORE electrons leak out of MT-sphere So i increased 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 from -6.0 to -9.0 again this was leak out and so i went to structure file it's selected RMT was 1.71 so i increased to 2.50. But still RMT leak out. So please help me what should i do. 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: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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 the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
