[Wien] (no subject)
Dear AllPlease answer me this questionexplain why zero kelvin DFT based calculations are compared with experimentally calculated values at 0 K temp with regardssikander___ 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
Resp. AllIn calculation I am facing the following problem, please help me. Error in lapw2'FERMI -# of k-points in up and down not equal:'FERMI -k1, 224 225 check INPUTS OF LAPW1 With best regardssikander ___ 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 users I increased Emax from 1.5 to 1.9 in case.int file as shown and run x tetra command but the energy rangy don't increase from 20 eV. Please help me how to increase it. RegardsKhan Title -0.60 0.002 1.900 0.001 # EMIN, DE, EMAX, Gauss-broadening(de) 3 N 0.000 # NUMBER OF DOS-CASES below, G/L/B broadening (Ry) 0 1 total # atom, case=column in qtl-header, label 1 1 Atom1 tot 2 1 Atom1 sSUM: 0 2 # NUMBER OF SUMMATIONS, max-nr-of summands2 5 # this sums dos-cases 2+5 from the input above with regardssikander ___ 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 allPlease help me, I got the following error during my calculation.** Error in Parallel LAPW1** LAPW1 STOPPED at Thu Nov 20 16:18:11 CET 2014** check ERROR FILES!Error in LAPW1 'SPHBES' - ErrorError in LAPW1 'SPHBES' - ErrorError in LAPW1 'SPHBES' - ErrorError in LAPW1 'SPHBES' - ErrorError in LAPW1 'SPHBES' - ErrorError in LAPW1 'SPHBES' - ErrorError in LAPW1 'SPHBES' - ErrorError in LAPW1 'SPHBES' - ErrorError in LAPW1 'SPHBES' - ErrorError in LAPW1 'SPHBES' - ErrorError in LAPW1 'SPHBES' - ErrorSo please help me.with best regardssikander ___ 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 facing this problem in calculation,, so please help Error in LAPW2 'LAPW2' - semicore band-ranges too large, ghostbands ? ** testerror: Error in Parallel LAPW2 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] (no subject)
Dear All please help me I am making the supercell, when i give x supercell command then i get this problem Filename of struct file: case.struct Fatal Error occured: Unknown lattice type: CYZ Program terminated. 0.000u 0.008s 0:14.57 0.0% 0+0k 0+0io 0pf+0w 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] (no subject)
Dear All please help me I am making the supercell, when i give x supercell command then i get this problem Filename of struct file: case.struct Fatal Error occured: Unknown lattice type: CYZ Program terminated. 0.000u 0.008s 0:14.57 0.0% 0+0k 0+0io 0pf+0w 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] (no subject)
Dear All please help me I am making the supercell, when i give x supercell command then i get this problem Filename of struct file: case.struct Fatal Error occured: Unknown lattice type: CYZ Program terminated. 0.000u 0.008s 0:14.57 0.0% 0+0k 0+0io 0pf+0w 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
Re: [Wien] (no subject)
Dear Tomas Kana Thanks for the reply, no when i give the command run_lapw -p -ec 0.1 and this run for 3 hours and after that i get this error. with best regards sikander On Tuesday, August 26, 2014 2:14 AM, Tomas Kana k...@seznam.cz wrote: Hello Sikander, Did this happen after init_lapw and run_lapw? Did init_lapw run correctly? I think this could be some crude error (probably changing your structure file without proper init_lapw afterwards). Tomas 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 ___ 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 facing some problem in two of my compounds, i did the doping in both compounds, when the calculation completed, I checked the band gap with the command grep GAP *.scf which shows the band gap 3.56 and 2.98 eV, but Band structure and density of states plot shows its metallic nature. Now i don't know, Why? 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 regarding this problem sgroup (11:02:38) Error: duplicated atoms found! Atoms #1 and #3 coincide. Error: duplicated atoms found! Atoms #1 and #3 coincide. diff: Sr.outputsgroup: No such file or directory diff: Sr.outputsgroup1: No such file or directory Error: duplicated atoms found! Atoms #1 and #3 coincide. 0.000u 0.004s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /software/wien2k-13.1/wien2k/sgroup -wi Sr.struct -wo Sr.struct_sgroup -set-TOL=0.1 failed 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 regarding this problem sgroup (11:02:38) Error: duplicated atoms found! Atoms #1 and #3 coincide. Error: duplicated atoms found! Atoms #1 and #3 coincide. diff: Sr.outputsgroup: No such file or directory diff: Sr.outputsgroup1: No such file or directory Error: duplicated atoms found! Atoms #1 and #3 coincide. 0.000u 0.004s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /software/wien2k-13.1/wien2k/sgroup -wi Sr.struct -wo Sr.struct_sgroup -set-TOL=0.1 failed 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 I am making the supercell but i am facing some problem - continue with symmetry (old case.struct) or use/edit case.struct_sgroup ? (c/e) c symmetry (11:42:54) alpha(3) .lt. 89.8; reset to 90.1 alpha(2) .gt. 91.0; reset to 90.1 0.000u 0.020s 0:00.04 50.0% 0+0k 256+128io 1pf+0w WARNING: YOU MUST MOVE THE ORIGIN (see wa.outputs ) YOU SHOULD PROBABLY ACCEPT THE STRUCT-FILE FROM SGROUP ( case.struct_sgroup ) - check in wa.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 wa.struct_st file (c/e/x) c STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL (see case.outputs ) Please help me in this 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 answer me this question why we have different spin polarization values by using LSDA and GGA 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] (no subject)
Dear User Please help me that how to solve this problem 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 -10.0 LSTART ENDS 0.268u 0.024s 0:05.21 5.3% 0+0k 8+3528io 0pf+0w ERROR !!! nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 You have to change your atomic configuration in Case.inst - continue with kgen or edit the Ca2Ga3MgN5.inst file and rerun lstart (c/e) 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 I am getting the following problem in calculating the band structure, azam@minos:~/APdCu(Se2)(Se3)/mBJ/APdCu(Se2)(Se3)$ x spaghetti -up SPAGH: Read band energy from case.output1 Segmentation fault (core dumped) 2.376u 0.300s 0:02.92 91.4% 0+0k 15288+303440io 2pf+0w error: command /software/wien2k-13.1/wien2k/spaghetti upspaghetti.def failed so please help me 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] Fw:
On Wednesday, July 16, 2014 2:14 AM, sikandar azam sikandar...@yahoo.com wrote: Dear All I am getting the following problem in calculating the band structure, azam@minos:~/APdCu(Se2)(Se3)/mBJ/APdCu(Se2)(Se3)$ x spaghetti -up SPAGH: Read band energy from case.output1 Segmentation fault (core dumped) 2.376u 0.300s 0:02.92 91.4% 0+0k 15288+303440io 2pf+0w error: command /software/wien2k-13.1/wien2k/spaghetti upspaghetti.def failed so please help me 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 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 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] (no subject)
Dear All Please help me, when i give the command cif2struct .cif wrong syntax in _symmetry_equiv_pos_as_xyz:record9 component 1 i get this problem. so please help me that whats wrong with the file. 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] (no subject)
Dear User Please help me, how to solve this problem ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Fri Jun 27 10:34:50 CEST 2014 ** check ERROR FILES! Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 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] (no subject)
Dear User In the initialization i got this problem dstart -p (10:38:51) running dstart in single mode forrtl: severe (24): end-of-file during read, unit 81, file /auto/plzen1/home/azam/azam//.rsp Image PC Routine Line Source dstart 004BCE1A Unknown Unknown Unknown dstart 004BB916 Unknown Unknown Unknown dstart 0046C7E0 Unknown Unknown Unknown dstart 00433F7F Unknown Unknown Unknown dstart 00433487 Unknown Unknown Unknown dstart 00448A06 Unknown Unknown Unknown dstart 0040F901 init_ 132 init.F dstart 0040E919 MAIN__ 15 dstart.F dstart 00403E0C Unknown Unknown Unknown libc.so.6 2AB4AF81BEAD Unknown Unknown Unknown dstart 00403D09 Unknown Unknown Unknown 0.012u 0.056s 0:00.09 66.6% 0+0k 8+24io 0pf+0w error: command /software/wien2k-13.1/wien2k/dstartpara dstart.def failed stop error Please some one help me. 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] (no subject)
Dear All Please clear me that the atomic position which we are using in wien2k are in cartesian coordinates or in fractional. with regard azam___ 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 facing this problem ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Thu May 29 09:29:44 CEST 2014 ** check ERROR FILES! Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 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)
Dear Sir Luis Thanks for your kind reply. with regards sikander On Friday, May 30, 2014 3:41 PM, Luis Ogando lcoda...@gmail.com wrote: Hi Sikander, Try to accept the case.struct suggested by sgroup and see what happens. Other option is to use x patchsymm and use the case.struct generated. You have a problem with the symmetry operations. Have you edited the case.struct keeping the previous symmetry operations ? All the best, Luis 2014-05-30 10:08 GMT-03:00 sikandar azam sikandar...@yahoo.com: Dear All I am doing the initialization but getting this problem, check in .outputsgroup for proper symmetry, compare with your struct file and later with .outputs sgroup has also produced a new struct file based on your old one. If you see warnings above, consider to use the newly generated struct file, which you can view (edit) now. - continue with symmetry (old case.struct) or use/edit .struct_sgroup ? (c/e) c symmetry (15:05:32) 0.000u 0.008s 0:00.02 0.0% 0+0k 256+64io 1pf+0w -- ERROR -- ERROR: (multiplicity of atom 1 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 4 ISYM: 2 NSYM 4 ERROR: Check your struct file with x sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 2 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 4 ISYM: 2 NSYM 4 ERROR: Check your struct file with x sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 3 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 4 ISYM: 2 NSYM 4 ERROR: Check your struct file with x sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 4 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 4 ISYM: 2 NSYM 4 ERROR: Check your struct file with x sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 5 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 4 ISYM: 2 NSYM 4 ERROR: Check your struct file with x sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 6 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 4 ISYM: 2 NSYM 4 ERROR: Check your struct file with x sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 7 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 4 ISYM: 2 NSYM 4 ERROR: Check your struct file with x sgroup -- ERROR -- Please help me. 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 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 doing the initialization but getting this problem, check in .outputsgroup for proper symmetry, compare with your struct file and later with .outputs sgroup has also produced a new struct file based on your old one. If you see warnings above, consider to use the newly generated struct file, which you can view (edit) now. - continue with symmetry (old case.struct) or use/edit .struct_sgroup ? (c/e) c symmetry (15:05:32) 0.000u 0.008s 0:00.02 0.0% 0+0k 256+64io 1pf+0w -- ERROR -- ERROR: (multiplicity of atom 1 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 4 ISYM: 2 NSYM 4 ERROR: Check your struct file with x sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 2 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 4 ISYM: 2 NSYM 4 ERROR: Check your struct file with x sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 3 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 4 ISYM: 2 NSYM 4 ERROR: Check your struct file with x sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 4 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 4 ISYM: 2 NSYM 4 ERROR: Check your struct file with x sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 5 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 4 ISYM: 2 NSYM 4 ERROR: Check your struct file with x sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 6 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 4 ISYM: 2 NSYM 4 ERROR: Check your struct file with x sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 7 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 4 ISYM: 2 NSYM 4 ERROR: Check your struct file with x sgroup -- ERROR -- Please help me. 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] (no subject)
Dear ALl I am doing the initialization and got this problem 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 :WARNING: 0.111 Sr 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: 0.111 Sr 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: 0.648 Ce 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: 0.648 Ce 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: 0.021 N 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: 0.021 N 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: 0.021 N 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: 0.021 N 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: 0.021 N 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: 0.021 N 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: 0.021 N 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: 0.021 N 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: 0.021 N 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: 0.021 N 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: 0.021 N 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: 0.021 N 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: 0.021 N 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: 0.021 N 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 LSTART ENDS 1.448u 0.044s 0:07.05 20.9% 0+0k 0+16064io 0pf+0w ERROR !!! nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009
[Wien] (no subject)
Dear All I am doing the initialization, and got this problem lstart (15:23:50) 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 -10.3 LSTART ENDS 0.408u 0.000s 0:25.84 1.5% 0+0k 8+5248io 0pf+0w ERROR !!! nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 You have to change your atomic configuration in Y10Si6O22N2O2.inst - continue with kgen or edit the Y10Si6O22N2O2.inst file and rerun lstart (c/e) c - in Case.in1_st select RKmax ( usually 5.0 - 9.0 ) - in Case.in2_st select LM's, GMAX and Fermi-Energy method inputfiles prepared (15:24:26) kgen (15:24:26) NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) 50 length of reciprocal lattice vectors: 0.409 0.409 0.491 3.467 3.467 4.159 9 k-points generated, ndiv= 3 3 4 KGEN ENDS 0.000u 0.008s 0:04.68 0.0% 0+0k 168+48io 1pf+0w - check in Case.klist number of generated K-points - continue with dstart or execute kgen again or exit (c/e/x) c dstart -p (15:24:34) running dstart in single mode forrtl: severe (24): end-of-file during read, unit 81, file /auto/plzen1/home/azam/azam/Case dstart 004BB916 Unknown Unknown Unknown dstart 0046C7E0 Unknown Unknown Unknown dstart 00433F7F Unknown Unknown Unknown dstart 00433487 Unknown Unknown Unknown dstart 00448A06 Unknown Unknown Unknown dstart 0040F901 init_ 132 init.F dstart 0040E919 MAIN__ 15 dstart.F dstart 00403E0C Unknown Unknown Unknown libc.so.6 2BA724AE8EAD Unknown Unknown Unknown dstart 00403D09 Unknown Unknown Unknown 0.004u 0.040s 0:00.12 33.3% 0+0k 4240+24io 8pf+0w error: command /software/wien2k-13.1/wien2k/dstartpara dstart.def failed stop error 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
Re: [Wien] (no subject)
Dear Sir Thanks a lot for your kind reply. with regards sikander On Wednesday, May 28, 2014 4:38 PM, Stefaan Cottenier stefaan.cotten...@ugent.be wrote: I am doing the initialization, and got this problem The problem starts here: LSTART ENDS 0.408u 0.000s 0:25.84 1.5% 0+0k 8+5248io 0pf+0w ERROR !!! nstop,iter,tets,test 28 1 9.99939225290E-009 nstop,iter,tets,test 28 1 9.99939225290E-009 You have to change your atomic configuration in Y10Si6O22N2O2.inst Very likely you have an old case.inst lingering around that is not compatible any longer with your case.struct. Remove case.inst, and run init_lapw again. Stefaan ___ 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] Regarding Bandstructure
Dear All
I have problem in calculating the band structure, so i saw this email on the
wien2k site
Thank you very much for this report and the analysis. It will be updated in the
next version of WIEN2k. Am 16.01.2012 18:30, schrieb Muechler, Lukas:
Hey everyone, I've bee having an issue with plotting the bandstructure of
large supercells with SOC, as can also be found in the Mailingslist for
several cases. The error that occurs is as follows number of k-points
read in case.vector= (something) forrtl: severe (174): SIGSEGV, segmentation
fault occurred I noticed that this only occurs when systems with a large
number of bands are used, so I looked into spagh.f and found this:
-
! !.ALL K-VECTORS HAVE BEEN READ; SEARCH FOR K-POINT WITH SMALLEST !
NUMBER OF EIGENVALUES ! 200 continue nu_min=999 write(*,*) 'number of
k-points read in case.vector=',n_kpt do 205 j=1,n_kpt if
(n_ene(j).lt.nu_min) then nu_min=n_ene(j) k_min=j endif 205 continue
write(6,*) 'smallest number eigenvalues at k=',k_min,' (',
k_name(k_min),')' write(6,*) ' =',nu_min
-
Since the program stops at this point and the number of bands in my case
(heavy atoms) is larger than 999, I increased it to 1500 and now it works.
The bandstructure looks good aswell, so I think this number should be higher
than 999. Best, Lukas Muechler
But in my calculations i couldn't find thisspagh.f file. So please can some one
help me that how i can reach to this file.
Regard
Sikander___
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[Wien] Regarding Space group
Dear All I am facing problem when i am calculating the SCF for the compound of Monoclinic symmetry having space group # 12 (C2/c) and this # space group is different, which is B2/m in space group list. So please some one help that what should i do with this type of structure. I am waiting for reply, thanks in advance. 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
Re: [Wien] Regarding band structure
Dear Yasir Ali I already used both the commands 4 times i used x spaghetti and 2 times x spaghetti -c From: Yasir Ali yasiralikhan...@yahoo.com To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Wednesday, September 11, 2013 6:21 AM Subject: Re: [Wien] Regarding band structure I do not know the reason but it may work. Instead of giving command x spaghetti -c give onlyx spaghetti.I assume this will work as it have worked for me many times. Regards: Yasir Ali Scientific Officer NINVAST NCP Complex Quaid Azam University Islamabad Pakistan From: Gavin Abo gs...@crimson.ua.edu To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Tuesday, September 10, 2013 10:03 PM Subject: Re: [Wien] Regarding band structure Your approach is correct. I do not see anything wrong. When I run x spaghetti, this is what I see SPAGH: Read band energy from case.output1 number of k-points read in case.vector= 51 SPAGH END 0.043u 0.026s 0:00.07 85.7% 0+0k 0+0io 0pf+0w I am curious, why don't you have the 1st line? Is *.output1 in place? Other than that: no idea. Sorry. This may be a new line printed by Wien2k 13.1. So likely an older version is being used. On Tue, Sep 10, 2013 at 8:43 AM, sikandar azam sikandar...@yahoo.com wrote: Hello all I am facing the problem in plotting the band structure, especially for big compounds like biological compounds. I get this problem Commandline: x spaghetti -c Program input is: number of k-points read in case.vector= 251 forrtl: severe (174): SIGSEGV, segmentation fault occurred 0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed please some one help me. thanks in advance with regards sikander Azam This is similar to a previously reported error: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-January/016037.html To know if it solves the problem or not, the user would have to apply the fix to the old verison or use 13.1. If it doesn't solve the problem, the user could do more debugging, the Intel article at the following link might help: http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors ___ 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
Re: [Wien] Regarding band structure
Dear Sir Peter Blaha I checked the the case.scfi and i have 28 eigen valves. And the number of selected k-points 252. and dear sir Arshad i didn't run in the parallal. with regards sikander From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Wednesday, September 11, 2013 10:16 AM Subject: Re: [Wien] Regarding band structure Did you read the previous post as mentioned by Gavin Abo ??? http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-January/016037.html Which version of WIEN2k are you using (cat $WIENROOT/VERSION) ?? look into case.scf1 How many eigenvalues are printed ??? On 09/11/2013 09:22 AM, sikandar azam wrote: Dear Yasir Ali I already used both the commands 4 times i used x spaghetti and 2 times x spaghetti -c *From:* Yasir Ali yasiralikhan...@yahoo.com *To:* A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at *Sent:* Wednesday, September 11, 2013 6:21 AM *Subject:* Re: [Wien] Regarding band structure I do not know the reason but it may work. Instead of giving command *x spaghetti -c* give only***x spaghetti*.I assume this will work as it have worked for me many times.* * Regards: Yasir Ali Scientific Officer NINVAST NCP Complex Quaid Azam University Islamabad Pakistan *From:* Gavin Abo gs...@crimson.ua.edu *To:* A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at *Sent:* Tuesday, September 10, 2013 10:03 PM *Subject:* Re: [Wien] Regarding band structure Your approach is correct. I do not see anything wrong. When I run x spaghetti, this is what I see SPAGH: Read band energy from case.output1 number of k-points read in case.vector= 51 SPAGH END 0.043u 0.026s 0:00.07 85.7% 0+0k 0+0io 0pf+0w I am curious, why don't you have the 1st line? Is *.output1 in place? Other than that: no idea. Sorry. This may be a new line printed by Wien2k 13.1. So likely an older version is being used. On Tue, Sep 10, 2013 at 8:43 AM, sikandar azam sikandar...@yahoo.com mailto:sikandar...@yahoo.com wrote: Hello all I am facing the problem in plotting the band structure, especially for big compounds like biological compounds. I get this problem Commandline: *x spaghetti -c* Program input is: ** number of k-points read in case.vector= 251 forrtl: severe (174): SIGSEGV, segmentation fault occurred 0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed please some one help me. thanks in advance with regards sikander Azam This is similar to a previously reported error: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-January/016037.html To know if it solves the problem or not, the user would have to apply the fix to the old verison or use 13.1. If it doesn't solve the problem, the user could do more debugging, the Intel article at the following link might help: http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at mailto: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 mailto: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 -- 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
[Wien] Regarding band structure
Hello all I am facing the problem in plotting the band structure, especially for big compounds like biological compounds. I get this problem Commandline: x spaghetti -c Program input is: number of k-points read in case.vector= 251 forrtl: severe (174): SIGSEGV, segmentation fault occurred 0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed please some one help me. thanks in advance with regards sikander Azam ___ 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] Regarding band structure
Thanks sir Oleg Rubel, I alraedy run the command x lapw1 -band. And after that i edited the edit.case.insp and after that when i run the x spaghetti so i get this Commandline: x spaghetti -c Program input is: number of k-points read in case.vector= 251 forrtl: severe (174): SIGSEGV, segmentation fault occurred 0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed From: Oleg Rubel oru...@lakeheadu.ca To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Tuesday, September 10, 2013 5:28 PM Subject: Re: [Wien] Regarding band structure Did you run x lapw1 -band before? If not, the reason can be a mismatch between your k-list and the vector file. I do not want to discourage you, but the band structure for large sells (supercells) does not look very pretty. The density of states (especially PDOS) can be more informative. Oleg On Tue, Sep 10, 2013 at 8:43 AM, sikandar azam sikandar...@yahoo.com wrote: Hello all I am facing the problem in plotting the band structure, especially for big compounds like biological compounds. I get this problem Commandline: x spaghetti -c Program input is: number of k-points read in case.vector= 251 forrtl: severe (174): SIGSEGV, segmentation fault occurred 0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed please some one help me. thanks in advance with regards sikander Azam ___ 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
Re: [Wien] Regarding band structure
Thanks sir Oleg Rubel For your kind reply. Now i did like this, i removed these files '' case.irrep and case.qtl , may this crash spaghetti. with regards sikander From: Oleg Rubel oru...@lakeheadu.ca To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Tuesday, September 10, 2013 6:03 PM Subject: Re: [Wien] Regarding band structure Your approach is correct. I do not see anything wrong. When I run x spaghetti, this is what I see SPAGH: Read band energy from case.output1 number of k-points read in case.vector= 51 SPAGH END 0.043u 0.026s 0:00.07 85.7% 0+0k 0+0io 0pf+0w I am curious, why don't you have the 1st line? Is *.output1 in place? Other than that: no idea. Sorry. Oleg On Tue, Sep 10, 2013 at 11:34 AM, sikandar azam sikandar...@yahoo.com wrote: Thanks sir Oleg Rubel, I alraedy run the command x lapw1 -band. And after that i edited the edit.case.insp and after that when i run the x spaghetti so i get this Commandline: x spaghetti -c Program input is: number of k-points read in case.vector= 251 forrtl: severe (174): SIGSEGV, segmentation fault occurred 0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed From: Oleg Rubel oru...@lakeheadu.ca To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Tuesday, September 10, 2013 5:28 PM Subject: Re: [Wien] Regarding band structure Did you run x lapw1 -band before? If not, the reason can be a mismatch between your k-list and the vector file. I do not want to discourage you, but the band structure for large sells (supercells) does not look very pretty. The density of states (especially PDOS) can be more informative. Oleg On Tue, Sep 10, 2013 at 8:43 AM, sikandar azam sikandar...@yahoo.com wrote: Hello all I am facing the problem in plotting the band structure, especially for big compounds like biological compounds. I get this problem Commandline: x spaghetti -c Program input is: number of k-points read in case.vector= 251 forrtl: severe (174): SIGSEGV, segmentation fault occurred 0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed please some one help me. thanks in advance with regards sikander Azam ___ 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 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
Re: [Wien] Regarding band structure
Dear sir Peter Blaha Yes sir i change the x by the fermi energy. with regards sikander From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Tuesday, September 10, 2013 6:43 PM Subject: Re: [Wien] Regarding band structure And after that i edited the edit.case.insp What did you do at this step ? Did your replace the xxx by your actual fermi energy ? and after that when i run the x spaghetti so i get this Commandline: *x spaghetti -c* Program input is: ** number of k-points read in case.vector= 251 forrtl: severe (174): SIGSEGV, segmentation fault occurred 0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed *From:* Oleg Rubel oru...@lakeheadu.ca *To:* A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at *Sent:* Tuesday, September 10, 2013 5:28 PM *Subject:* Re: [Wien] Regarding band structure Did you run x lapw1 -band before? If not, the reason can be a mismatch between your k-list and the vector file. I do not want to discourage you, but the band structure for large sells (supercells) does not look very pretty. The density of states (especially PDOS) can be more informative. Oleg On Tue, Sep 10, 2013 at 8:43 AM, sikandar azam sikandar...@yahoo.com mailto:sikandar...@yahoo.com wrote: Hello all I am facing the problem in plotting the band structure, especially for big compounds like biological compounds. I get this problem Commandline: *x spaghetti -c* Program input is: ** number of k-points read in case.vector= 251 forrtl: severe (174): SIGSEGV, segmentation fault occurred 0.279u 0.069s 0:00.51 64.7% 0+0k 0+0io 12pf+0w error: command /home/azam/WIEN2k111-lopw/spaghetti spaghetti.def failed please some one help me. thanks in advance with regards sikander Azam ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at mailto: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 mailto: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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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)
Hello Users I am facing the problem, when i am calculating the SCF, it give me this error Error in LAPW2 'l2main' - QTL-B.GT.15., Ghostbands, check scf files please some one help me, thanks in advance. 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
