[Wien] Studying the oxidation of metal chlorides by other metal oxides
Hello Wien2k users, If we take Li2O or CaO and react it with any rare earth chloride/actinide chloride, say CeCl3/UCl3 at high temperature in argon in a chloride environment (halide melt at 800 K), Li2O/CaO chemically reacts with UCl3 to subsequently form UO2. This has been observed experimentally in molten salt medium like halide melts at high temperature. I wish to do a DFT study for the reaction of Li2O with UCl3 to form UO2. What will be the kinetics of oxidation of bulk UCl3 with small amounts of Li2O. I would like to extend it to the interaction of O2 molecules with UCl3 and do a relative comparison. Can anybody suggest how to approach this problem in Wien2k. Thank you Suddhasattwa - No virus found in this message. Checked by AVG - www.avg.com Version: 2014.0.4744 / Virus Database: 4007/8657 - Release Date: 11/30/14 Internal Virus Database is out of date.___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: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] Constructing supecells for mixed valencies metal ions
Hello Wien2k users, Consider a solid solution of KCl-CeCl3 system. KCl is fcc (Fm3m_225) whereas CeCl3 is hexagonal (P63/m_176). In CeCl3, Ce occupies (1/3,2/3,1/4) and Cl occupies (0.3866, 0.085,1/4). In KCl, K occupies (0,0,0) and Cl occupies (1/2,1/2,1/2). Now, we envisage a solid solution of KCl-CeCl3 with x(KCl)=0.75, how can we make a supercell of this system for this composition. What should be the starting point for generating such supercells, in general where the cations have different valencies. I thought of the following 1. Generate a P lattice with the lattice parameters of either KCl or CeCl3. 2. Put Cl at (1/2,1/2,1/2) and (0.3866,0.085,1/4) 3. Put K at (0,0,0) and Ce at (1/3,2/3,1/4) 4. Generate a 64-atom supercell 5. Change the composition based on requirements by either replacing K by Ce and/or Ce by K. 6. Go ahead with Wien2k init_lapw, min_lapw . Is the procedure ok? Thanks Suddhasattwa Ghosh - No virus found in this message. Checked by AVG - www.avg.com Version: 2014.0.4744 / Virus Database: 4007/8657 - Release Date: 11/30/14 Internal Virus Database is out of date.___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: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] Projected DOS for f5/2 and f7/2 states
Dear Wien2k users, I am trying to get DOS for the following structure (already optimized wrt volume, c/a, b/a and atomic positions) UZr2 P3 51 Pmma RELA 9.411209 5.762730 16.626706 90.00 90.00 90.00 ATOM -1: X=0.7500 Y=0. Z=0.25252548 MULT= 2 ISPLIT= 8 -1: X=0.2500 Y=0. Z=0.74747452 Zr1NPT= 781 R0=0.1000 RMT= 2.5 Z: 40.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.2500 Y=0.5000 Z=0.07157794 MULT= 2 ISPLIT= 8 -2: X=0.7500 Y=0.5000 Z=0.92842206 U 1NPT= 781 R0=0.0500 RMT= 2.5 Z: 92.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.7502 Y=0.5000 Z=0.59371330 MULT= 2 ISPLIT= 8 -3: X=0.2498 Y=0.5000 Z=0.40628670 Zr2NPT= 781 R0=0.0500 RMT= 2.5 Z: 40.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 8 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0 1 0 0. 0 0 1 0. 1 -1 0 0 0.5000 0-1 0 0. 0 0 1 0. 2 -1 0 0 0. 0 1 0 0. 0 0-1 0. 3 1 0 0 0.5000 0-1 0 0. 0 0-1 0. 4 -1 0 0 0. 0-1 0 0. 0 0-1 0. 5 1 0 0 0.5000 0 1 0 0. 0 0-1 0. 6 1 0 0 0. 0-1 0 0. 0 0 1 0. 7 -1 0 0 0.5000 0 1 0 0. 0 0 1 0. 8 The system has been run with both non-spin-spin-orbit and spin-polarized spin-orbit cases. It has been run with RK_max=8.00 k-points=2 with -cc 0.1 -ec 0.0001 convergence criteria The DOS commands Non-Spin x lapw1 x qtl configure_int_lapw x tetra works perfect.I get the DOS Spin-polarized case x lapw1 -up x lapw1 -dn x qtl -up x qtl -dn configure_int_lapw x tetra -up x tetra -dn works perfect..I get the DOS However, when I want to get the DOS for the projected f-states, I have my case.inso file as WFFIL 4 0 0 llmax,ipr,kpot -10 5.0Emin, Emax 0 0 1 h,k,l (direction of magnetization) 3 number of atoms with RLO 1 -2.07 0.002 CONT atom-number, E-param for RLO 2 -1.27 0.002 CONT atom-number, E-param for RLO 3 -2.07 0.002 CONT atom-number, E-param for RLO 0 0 number of atoms without SO, atomnumbers The case.in1 file is WFFIL EF=.8507115155 (WFFIL, WFPRI, ENFIL, SUPWF) 8.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT .64996 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 .64996 0.000 CONT 1 0 -3.72 0.001 STOP 1 1 -2.07 0.002 CONT 1 1 .64996 0.000 CONT 1 2 .64996 0.005 CONT 1 .64996 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 .64996 0.000 CONT 1 0 -3.23 0.001 STOP 1 1 -1.27 0.002 CONT 1 1 .64996 0.000 CONT 1 3 .64996 0.005 CONT 1 2 .64996 0.005 CONT 1 .64996 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 .64996 0.000 CONT 1 0 -3.72 0.001 STOP 1 1 -2.07 0.002 CONT 1 1 .64996 0.000 CONT 1 2 .64996 0.005 CONT 1 K-VECTORS FROM UNIT:4 -9.0 5.0 157 emin / de (emax=Ef+de) / nband The case.inq file is -9.0 3.0 Emin Emax 3 number of atoms 1 -2 0 0 iatom,qsplit,symmetrize,locrot 3 0 1 2 nL, l-values 2 -2 0 0 iatom,qsplit,symmetrize,locrot 4 0 1 2 3 nL, l-values 3 -2 0 0 iatom,qsplit,symmetrize,locrot 3 0 1 2 nL, l-values Now, if QSPLIT is changed to 0 or -1, and assuming I copy case.cf_drel from templates to case.cf1 and case.cf3 and case.cf_f_rel to case.cf2, please suggest on the last line of the case.inq file for new axis z Should it be same as the 3rd line of case.inso ? My second question is As a test case, if I wish to get the projected DOS of 6d-U and 5f-U both, how should the case.cf* file be changed for U. Thanks Suddhasattwa - No virus found in this message. Checked by AVG - www.avg.com Version: 2014.0.4744 / Virus Database: 4007/8025 - Release Date: 08/12/14 Internal Virus Database is out of date.___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at
Re: [Wien] space group help
Please import the cif file in VESTA and see how many atoms you have in 1 primitive cell. You will get the answer.. There are three inequivalent atoms in your lattice, by the way... From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Mamta Chauhan Sent: Monday, November 11, 2013 12:56 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] space group help Respected Dr. Ghosh In my structure file I gave following parameters: Title: TaN Space group: 189_ P-62m Lattice parameters: a=5.196, b=5.196, c=2.911 Angles: 90,90,120 Inequivalent Atoms:2 Atom 1: Ta , Z=73, RMT=1.95 Pos1: x= 0.0, y=0.0, z =0.0 Pos2: x=.33, y=.67, z=0.5 Atom 2: N, Z=7, RMT=1.73 Pos1: x=.3982, y=0.0, z-0.0 and save the structure. But after saving the structure, the position of atoms changed to Atom 1: Ta Pos1: x=0.0, y=0.0, z=0.0 Atom2: N Pos1: x=0.3982, y=0.0, z=0.0 Pos2: x=0.6072, y=0.6092, z=0.0 Pos3: x=0.0, y=0.3982, z=0.0 Please suggest me what is wrong with my structure file. How many atoms should I take. With thanks and regards, mamta _ No virus found in this message. Checked by AVG - www.avg.com Version: 2014.0.4158 / Virus Database: 3629/6818 - Release Date: 11/07/13 ___ 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] space group help
The cif file is attached data_4296667588_1_2 _chemical_formula_sum 'N Ta' _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P-62m' _symmetry_Int_Tables_number 189 _cell_length_a 5.196 _cell_length_b 5.196 _cell_length_c 2.911 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 68.1 _cell_formula_units_Z 3 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_type_symbol _atom_site_occupancy Ta1 0 0 0 Ta 1.0 Ta2 0.3334 0.667 0.5 Ta 1.0 N 0.3928 0 0 N 1.0 Suddhasattwa Ghosh From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Mamta Chauhan Sent: Monday, November 11, 2013 11:45 AM To: A Mailing list for WIEN2k users Subject: [Wien] space group help Dear Users I want to do calculations for the unit cell of two atom for Space group P-62m (No. 189). But I am not aware of the atomic positions for this space group. The material of my calculation is TaN with two atoms Ta and N. If anyone know the positions. Then please help me. With thanks and regards, mamta _ No virus found in this message. Checked by AVG - www.avg.com Version: 2014.0.4158 / Virus Database: 3629/6818 - Release Date: 11/07/13 ___ 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] Problem in SO calculation
Dear Dr. Blaha, Dr. Cottenier, In my cases with regard to heavy elements, my calculations invariably fails at the SAME error (whatever ERROR started this thread of posts !!!) if I do not use the -in1ef switch. (RMT=2.5 Rk_max=8.0, kpoints about 3000) The -in1ef switch VERY NICELY changes the linearization energies and I don't get any warnings during the SCF. A typical in1c file (generated using -in1ef) I paste below for a 32 atom P1 cell. WFFIL EF=.35314 (WFFIL, WFPRI, ENFIL, SUPWF) 8.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT .12261 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 .12261 0.000 CONT 1 0 -3.23 0.001 STOP 1 1 -1.27 0.002 CONT 1 1 .12261 0.000 CONT 1 3 .12261 0.005 CONT 1 2 .12261 0.005 CONT 1 .12261 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 .12261 0.000 CONT 1 0 -3.23 0.001 STOP 1 1 -1.27 0.002 CONT 1 1 .12261 0.000 CONT 1 3 .12261 0.005 CONT 1 2 .12261 0.005 CONT 1 .12261 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 .12261 0.000 CONT 1 0 -3.09 0.001 STOP 1 1 -1.16 0.002 CONT 1 1 .12261 0.000 CONT 1 3 .12261 0.005 CONT 1 2 .12261 0.005 CONT 1 .12261 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 .12261 0.000 CONT 1 0 -3.09 0.001 STOP 1 1 -1.16 0.002 CONT 1 1 .12261 0.000 CONT 1 3 .12261 0.005 CONT 1 2 .12261 0.005 CONT 1 .12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -2.30 0.002 CONT 1 0 .12261 0.000 CONT 1 1 -1.08 0.002 CONT 1 1 .12261 0.000 CONT 1 .12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -2.30 0.002 CONT 1 0 .12261 0.000 CONT 1 1 -1.08 0.002 CONT 1 1 .12261 0.000 CONT 1 .12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -2.30 0.002 CONT 1 0 .12261 0.000 CONT 1 1 -1.08 0.002 CONT 1 1 .12261 0.000 CONT 1 .12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -2.30 0.002 CONT 1 0 .12261 0.000 CONT 1 1 -1.08 0.002 CONT 1 1 .12261 0.000 CONT 1 .12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -2.30 0.002 CONT 1 0 .12261 0.000 CONT 1 1 -1.08 0.002 CONT 1 1 .12261 0.000 CONT 1 .12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -2.30 0.002 CONT 1 0 .12261 0.000 CONT 1 1 -1.08 0.002 CONT 1 1 .12261 0.000 CONT 1 .12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -2.30 0.002 CONT 1 0 .12261 0.000 CONT 1 1 -1.08 0.002 CONT 1 1 .12261 0.000 CONT 1 .12261 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -2.30 0.002 CONT 1 0 .12261 0.000 CONT 1 1 -1.08 0.002 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.22 0.002 CONT 1 0 .12261 0.000 CONT 1 1 .12261 0.000 CONT 1 .12261 3 0 (GLOBAL E-PARAMETER WITH n OTHER
Re: [Wien] Problem in SO calculation
use the command run(sp)_lapw -cc 0.0001 -ec 0.0001 -i 500 -in1ef -p for running the SCF. After initializing case.inso, run run(sp)_lapw -cc 0.0001 -ec 0.0001 -so -i 500 -p for SO From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peram sreenivasa reddy Sent: Tuesday, May 28, 2013 5:15 PM To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Problem in SO calculation Dear users, I got error like below while running SO calculation. Can i know how to rectify it. LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error Thank you in advance... ___ 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] Problem in SO calculation
Please attach your case.in1(c) and case.inso files Suddhasattwa From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peram sreenivasa reddy Sent: Tuesday, May 28, 2013 5:33 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problem in SO calculation Dear Ghosh and Stefaan, Thank you very much for your replay. I completed SO for non magnetic case. Now i want to run SO in magnetic case. This error came while running in Magnetic case. Dear Ghosh sir, I tried your commands. Still same error is coming. On Tue, May 28, 2013 at 5:19 PM, Stefaan Cottenier stefaan.cotten...@ugent.be wrote: See the FAQ: http://www.wien2k.at/reg_user/faq/qtlb.html Stefaan I got error like below while running SO calculation. Can i know how to rectify it. LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error ___ 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.V.SREENIVASA REDDY Research Scholar Indian Institute of Technology Hyderabad ___ 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] Problem in SO calculation
The default value 0.30 has to be changed. Use the -in1ef switch in runsp_lapw From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peram sreenivasa reddy Sent: Tuesday, May 28, 2013 5:46 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problem in SO calculation Dear Ghosh, These are my case.in1 and case.inso files case.in1: WFFIL EF=.01061 (WFFIL, WFPRI, ENFIL, SUPWF) 9.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -3.72 0.001 STOP 1 1 -2.07 0.002 CONT 1 10.30 0.000 CONT 1 20.30 0.005 CONT 1 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -4.35 0.001 STOP 1 1 -2.58 0.002 CONT 1 10.30 0.000 CONT 1 20.30 0.005 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -4.80 0.001 STOP 1 00.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 5.095 emin/emax/nband case.inso: WFFIL 4 0 0 llmax,ipr,kpot -10 1.5Emin, Emax 0 0 1 h,k,l (direction of magnetization) 3 number of atoms with RLO 1 -2.07 0.002 CONT atom-number, E-param for RLO 2 -2.58 0.002 CONT atom-number, E-param for RLO 3 -4.80 0.001 STOP atom-number, E-param for RLO 0 0 number of atoms without SO, atomnumbers On Tue, May 28, 2013 at 5:40 PM, Ghosh SUDDHASATTWA ssgh...@igcar.gov.in wrote: Please attach your case.in1(c) and case.inso files Suddhasattwa From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peram sreenivasa reddy Sent: Tuesday, May 28, 2013 5:33 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problem in SO calculation Dear Ghosh and Stefaan, Thank you very much for your replay. I completed SO for non magnetic case. Now i want to run SO in magnetic case. This error came while running in Magnetic case. Dear Ghosh sir, I tried your commands. Still same error is coming. On Tue, May 28, 2013 at 5:19 PM, Stefaan Cottenier stefaan.cotten...@ugent.be wrote: See the FAQ: http://www.wien2k.at/reg_user/faq/qtlb.html Stefaan I got error like below while running SO calculation. Can i know how to rectify it. LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error ___ 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] Spin-Orbit Initialization through w2web
Dear Wien2k users, This is not a querie actually but an observation. I usually initialize initso_lapw through command line, but this time I did the initialization (spin-orbit) for a P1 lattice with spin-polarized case through w2web just as an exercise. I had already completed a successful run for a non-spin orbit spin polarized case in the same directory. Now, during the initialization of initso_lapw The first button which asks to edit the *.inso file went well. The second button though which asks for setting higher emax in in1 file gave File not found/read. The file in1 for a P1 cell with spin polarized case does not exist though, it is actually *.in1c. Now, I wish to know if this could be changed/modified in w2web for initializing such cases. I am not sure if it has already been changed in 12.1. I am using 11.1 version though. Though this might be a minor issue, I guess it may be useful to modify the w2web for such cases (at least for beginners) Thanks Suddhasattwa ___ 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] Different local magnetic moments in x- and y-directions
Dear Wien2k users, In an AFM configuration, can we introduce different local magnetic moments in x- and y-directions (z- being zero). As per, Phys. Rev. B 51, 2881-2890 (1995), the authors says, that the local magnetic moments for K2UX5 type of compounds are U 2.32 mu_B and 2.27 mu_B which are within the error limits. For the second U, the values of magnetic moments in x- and y- are -2.32 and +2.27 respectively. Similarly, we have two more inequivalent U atoms. There are 32 atoms per primitive cell, and 4 U inequivalent atoms. The magnetic moment disappears because there is an AFM intrachain coupling. Now, how can we introduce this info in Wien2k and do a spin-polarized calculation with an -orb switch. I wish to get the enthalpy of formation by constraining the local magnetic moments to the exp. value. Thanks Suddhasattwa ___ 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] Supercell calculations
You have to copy the super.struct file to the *.struct file and run init_lapw. The initialization will change the symmetry of your supercell accordingly due to indium doping. Remember, you may also have to minimize the forces when you do supercell calculations. _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of AJAY SINGH VERMA Sent: Monday, March 04, 2013 11:28 AM To: wien zeus Subject: [Wien] Supercell calculations hello all, can any one tell me how to use supercell calculations for bulk. I tried it, for ZnS for which i have 2 atom in unit cell, made 2X1X1 supercell, the super.struct contains 16 atoms..How??not understanding Moreover, I had to make changes in it..Let one Zn is replaced by Indium..The calculation proceeds in a strange way..calculations give struct file in between init_lapw.. which shows one atom number less than the atoms in the supercell.struct 1)Is that net considering Indium ? 2)If i had to change the name of the file to ZnSIn after doping one Indium atom? Please help..I am not been able to do calculations..moreover i dont get a proper tutorial for this? waiting for the response Ajay -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130304/c6e3856c/attachment-0001.htm
[Wien] Problem with wien2k 11
You can see the OPTIONS file. It works very well for me. current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback current:LDFLAGS:$(FOPT) -L/opt/intel/Compiler/11.1/080/mkl/lib/em64t -pthread current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_co re -lmkl_blacs_intelmpi_lp64 -openmp -lpthread current:RP_LIBS:-L$(MKLROOT)/lib/em64t -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lm kl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -openmp -lpthread -L/opt/en glibs/fftw-2.1.5/lib -lfftw_mpi -lfftw $(R_LIBS) current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120629/36065076/attachment.htm
[Wien] FW: Suggestions on min_lapw
Dear Dr. Marks, Thanks for the mail. This is what I am not able to accept this argument. The default value of RMT=2.5 (for a d-block and an f-element) is chosen by Wien2k itself. Even if I reduce to 2.00, it takes 2.50 only. Using RMT=2.50, I have got a very smooth variation of energy-volume (from -10% to +10%) and c/a vs energy (-10% to +10%). I cannot reduce the RMT as it has a problem in x lstart. How can I reduce the RMT below 2.50? Can you please suggest Sir Regards Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120521/a3d94eef/attachment.htm
[Wien] Suggestions on min_lapw
Dear Wien2k users, I am trying to do a structure optimization of a supercell with 12 atoms with RMT=2.50. The test.inM is PORT 2.00 0.35 # PORT/NEWT; tolf, Initial Trust Radius 1.0 1.0 0.0 1.0 #Atom1 Generated by pairhess 1.0 1.0 0.0 1.0 #Atom2 Generated by pairhess 1.0 1.0 0.0 1.0 #Atom3 Generated by pairhess 1.0 1.0 0.0 1.0 #Atom4 Generated by pairhess 1.0 1.0 0.0 1.0 #Atom5 Generated by pairhess 1.0 1.0 0.0 1.0 #Atom6 Generated by pairhess I use the command min -j 'run_lapw -I -i 60 -fc 1.0 -p' When I do grep -e:ENE *mini [sghosh at hn1 test]$ grep :ENE *mini :ENE : ** TOTAL ENERGY IN Ry = -288687.38280985 :ENE : ** TOTAL ENERGY IN Ry = -288687.41040108 :ENE : ** TOTAL ENERGY IN Ry = -288687.41943015 :ENE : ** TOTAL ENERGY IN Ry = -288687.42006970 :ENE : ** TOTAL ENERGY IN Ry = -288687.42011457 :ENE : ** TOTAL ENERGY IN Ry = -288687.42012436 :ENE : ** TOTAL ENERGY IN Ry = -288687.42012600 [sghosh at hn1 test]$ grep -e:FGL001 *mini :FGL001: 1.ATOM-2.100400279 8.650799860 0.0 to tal forces :FGL001: 1.ATOM-3.539157150-2.589578575 0.0 to tal forces :FGL001: 1.ATOM-2.975663287-7.408831644 0.0 to tal forces :FGL001: 1.ATOM-2.989519694-7.864759847 0.0 to tal forces :FGL001: 1.ATOM-2.789756501-7.632878250 0.0 to tal forces :FGL001: 1.ATOM-2.884441945-7.466220972 0.0 to tal forces :FGL001: 1.ATOM-2.867121437-7.465560718 0.0 to tal forces [sghosh at hn1 test]$ When I do grep -e:FGL 002 *mini, I get [sghosh at hn1 test]$ grep -e:FGL002 *mini :FGL002: 2.ATOM 7.298862103 1.263431052 0.0 to tal forces :FGL002: 2.ATOM-0.719378435-3.922689218 0.0 to tal forces :FGL002: 2.ATOM-1.617735454-3.306867727 0.0 to tal forces :FGL002: 2.ATOM-0.443405007-2.853702503 0.0 to tal forces :FGL002: 2.ATOM-1.278253496-2.806126748 0.0 to tal forces :FGL002: 2.ATOM-1.547298721-3.142649361 0.0 to tal forces :FGL002: 2.ATOM-1.563464529-3.132732264 0.0 to tal forces [sghosh at hn1 test]$ At the end, I get the following message Summary of lapw2para: icn24 user=538.545wallclock=37914.4 icn25 user=559.584wallclock=37303 3.805u 3.444s 1:29.85 8.0% 0+0k 0+0io 0pf+0w lcore (21:51:57) 0.064u 0.028s 0:00.23 34.7% 0+0k 0+0io 0pf+0w mixer (21:51:57) 0.189u 0.299s 0:00.52 90.3% 0+0k 0+0io 0pf+0w :ENERGY convergence: 0 0 .0015 :CHARGE convergence: 0 0. .0002126 ec cc and fc_conv 1 1 1 stop mini(21:51:58) 0.037u 0.011s 0:00.05 80.0% 0+0k 0+0io 0pf+0w :WARNING: Step size reduced due to overlapping spheres -- check RMT * stop error Can anybody suggest what the problem is and how it can be sorted out? Thanks and regards Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120518/e21a9587/attachment-0001.htm
[Wien] Fixed Spin Moment Calculations (Heavy Elements)
Dear Wien2k users, I was keen to know if somebody has experience in doing FSM calculations for heavy elements (runsfm_lapw) Since it is mentioned in UG, -so interaction is not supported, how do we carry out a total energy calculation (-so contribution around 1.2-1.5 Ry per atom in heavy elements) for heavy elements at various volume changes for a fixed spin moment. Thanks and regards Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120503/4e28e855/attachment.htm
[Wien] Smooth variation of energy-volume curve in AFM configuration
Dear Wien2k users, An 8-atom supercell is used in AFM configuration (case.inst changed accordingly) for total energy with 12000 k-points. The following commands Runsp_lapw -cc 0.001 -ec 0.1 -in1ef -i 400 -p Runsp_lapw -cc 0.001 -ec 0.1 -so -i 400 -p Optimize.job were completed. The atomic volume very well matches with the experimentally known value; the variation of energy vs volume is not very smooth. Can anybody suggest ways for making the energy-volume curve smooth. Thanks Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120501/ada7edc7/attachment.htm
[Wien] L2main - QTL-B Error with spin-orbit caluclation
Do Grep -e:WARN case.scf Try to use the -in1ef switch before you use -so switch in your scf cycle _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of sufyan Sent: Friday, February 17, 2012 11:14 PM To: A Mailing list for WIEN2k users Subject: [Wien] L2main - QTL-B Error with spin-orbit caluclation Dears developers and users, I did my calculation for my case peroveskite with the RMT of the wien2k i used the same steps like in the user guide : ( run[sp]_lapw , save_lapw case_nrel , initso_lapw and then run[sp]_lapw -so ) and it work very well. when i want calculate for another RMT of (3d atom) , the calculation has done very well up to (( run[sp]_lapw , save_lapw case_nrel , initso_lapw ) but I have this problem when i run runsp_lapw -so : LAPW0 END LAPW1 END LAPW1 END LAPWSO END L2main - QTL-B Error stop error Thank you for helps. Sincerely, sufyan Naji -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120218/69a1618b/attachment.htm
[Wien] Problems in generating case.struct using shell script and overlapping of spheres with error in lapw1
Since the space group is 166, have you converted the lattice parameters to hexagonal setting My limited experience with w2web is that it automatically sets the RMT. It should be around 2.50 for Bi. If you do not want to use the graphical interface, you must have the cif file and use the cif2struct command. _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Madhav Ghimire Sent: Friday, February 17, 2012 11:33 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problems in generating case.struct using shell script and overlapping of spheres with error in lapw1 Dear Jose, For the generation of structure file, Can I generate a case. struct file without using the graphical interface. In wien2k userguide, it ask us to use w2web to generate the structure file. I want to generate a structure file without using w2web (graphical interface). In the meantime, as you mentioned in your last mail, I have checked the RmtKmax ranging between 3 to 8. But then also I observe the error as: Error in LAPW1 'INILPW' - can't open unit: 18 'INILPW' -filename: bise.vsp 'INILPW' - status: old form: formatted 'LAPW1' - INILPW aborted unsuccessfully. Hope someone might have resolved this. If still there is any possibility, please kindly inform. Thanks for your kind suggestion. Regards M. P. Ghimire 2012/2/17 Jose Alfredo Camargo Martinez sork8686 at yahoo.es Us also appeared this error (CORE electrons leak out of MT-sphere) in earlier versions of the code (wien2k_09), was very rare, as its solution. The solution: In the construction of the case.struct using the graphical environment (w2web) do NOT enter the atomic number (Z) corresponding, simply enter only the atomic symbol. This removed the error in lstart!!! For what used old versions, if you already have new version wien2k_11. Now, the error in LAPW1, could be solved by adjusting the value of * RMT Kmax, considering (RMT * Kmax) / (RMTmin) = approximately 3.5 ( check mailing-list) (excuse my bad english) Jos? A. Camargo Mart?nez Estudiante Doctorado en Ciencias - F?sica DEPARTAMENTO DE F?SICA CINVESTAV - M?XICO D.F. _ De: Madhav Ghimire ghimire.mpg at gmail.com Para: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Enviado: Jueves 16 de febrero de 2012 22:54 Asunto: Re: [Wien] Problems in generating case.struct using shell script and overlapping of spheres with error in lapw1 Dear Jose, I have tried all those also. when you give that then you will observe error in nn distances. Its not possible. 2012/2/17 Jose Alfredo Camargo Martinez sork8686 at yahoo.es One solution would be to increase the radii of MT Jos? A. Camargo Mart?nez Estudiante Doctorado en Ciencias - F?sica DEPARTAMENTO DE F?SICA CINVESTAV - M?XICO D.F. _ De: Madhav Ghimire ghimire.mpg at gmail.com Para: wien Wien at zeus.theochem.tuwien.ac.at Enviado: Jueves 16 de febrero de 2012 22:24 Asunto: [Wien] Problems in generating case.struct using shell script and overlapping of spheres with error in lapw1 Dear Peter Blaha and wien users, I am trying to run a very simple compound Bi2Se3 with the given lattice parameters and atomic positions for space group R3m (166). The atomic positions along (x, y, z) are as follows: Bi = 0, 0. 0.40046 Se (1) = 0, 0, 0.2097 Se (2) = 0, 0, 0 With the above given parameters, I initiated the calculations, but when I select l start =-6 or -9 or any value between -1 to -9.9 for energy to separate core and valence states, it shows that core charge leaks out of the spheres. Then the calculations stuck there itself. The error to this is as listed below: Commandline: x lstart Program input is: 13 -6.0 SELECT XCPOT: recommended: 13: GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: GGA (Wu-Cohen 2006) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) WARNING: 0.328380476966373 CORE electrons leak out of MT-sphere WARNING: 1.30946564796119 CORE electrons leak out of MT-sphere WARNING: 1.30946564796119 CORE electrons leak out of MT-sphere LSTART ENDS 0.537u 0.023s 0:00.59 93.2%0+0k 8+0io 0pf+0w When I perform for other compounds complexer than Bi2Se3, I resolve the problem easily by changing its RMT value or lattice parameters or the energy to separate core/valence states. Here I do not understand why this case arises. This case occurs especially for wien2k 05 to 09 version. I did the same calculation using wien2k 11 version, here I got through this problem by selecting 1.0 as the alternative option given as ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state. Then once I complete initialization part and give a run scf cycles, I observe error in show dayfile as: start (Fri Feb 17 12:32:41 JST
[Wien] Problems in generating case.struct using shell script and overlapping of spheres with error in lapw1
I guess this problem is with R0 which has been discussed before in the mailing list. When you enter the atomic positions through w2web, do not mention Z for the atom. Leave it blank. _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Madhav Ghimire Sent: Friday, February 17, 2012 12:14 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problems in generating case.struct using shell script and overlapping of spheres with error in lapw1 Dear Ghosh, Yes, for the space group 166, I have the converted lattice parameters to hexagonal setting. If you are giving Rmt value approx. between 1.4 to 3.0 for Be, then you observe an error in NN distances. So, for this, you must allow for Set automatically Rmt and continue editing. This will take care of your Rmt but the question is on initialization part and error in lapw1. Please have a try on this sample (of course if you find time). Now regarding the use of w2web, yes I want to use the shell script for generating the case. struct file. Thanks for your information. But could I know where the cif file use to be (or do we need to download separately). If so, please guide. Thanks in advance M. P. Ghimire 2012/2/17 Ghosh SUDDHASATTWA ssghosh at igcar.gov.in Since the space group is 166, have you converted the lattice parameters to hexagonal setting My limited experience with w2web is that it automatically sets the RMT. It should be around 2.50 for Bi. If you do not want to use the graphical interface, you must have the cif file and use the cif2struct command. _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Madhav Ghimire Sent: Friday, February 17, 2012 11:33 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problems in generating case.struct using shell script and overlapping of spheres with error in lapw1 Dear Jose, For the generation of structure file, Can I generate a case. struct file without using the graphical interface. In wien2k userguide, it ask us to use w2web to generate the structure file. I want to generate a structure file without using w2web (graphical interface). In the meantime, as you mentioned in your last mail, I have checked the RmtKmax ranging between 3 to 8. But then also I observe the error as: Error in LAPW1 'INILPW' - can't open unit: 18 'INILPW' -filename: bise.vsp 'INILPW' - status: old form: formatted 'LAPW1' - INILPW aborted unsuccessfully. Hope someone might have resolved this. If still there is any possibility, please kindly inform. Thanks for your kind suggestion. Regards M. P. Ghimire 2012/2/17 Jose Alfredo Camargo Martinez sork8686 at yahoo.es Us also appeared this error (CORE electrons leak out of MT-sphere) in earlier versions of the code (wien2k_09), was very rare, as its solution. The solution: In the construction of the case.struct using the graphical environment (w2web) do NOT enter the atomic number (Z) corresponding, simply enter only the atomic symbol. This removed the error in lstart!!! For what used old versions, if you already have new version wien2k_11. Now, the error in LAPW1, could be solved by adjusting the value of * RMT Kmax, considering (RMT * Kmax) / (RMTmin) = approximately 3.5 ( check mailing-list) (excuse my bad english) Jos? A. Camargo Mart?nez Estudiante Doctorado en Ciencias - F?sica DEPARTAMENTO DE F?SICA CINVESTAV - M?XICO D.F. _ De: Madhav Ghimire ghimire.mpg at gmail.com Para: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Enviado: Jueves 16 de febrero de 2012 22:54 Asunto: Re: [Wien] Problems in generating case.struct using shell script and overlapping of spheres with error in lapw1 Dear Jose, I have tried all those also. when you give that then you will observe error in nn distances. Its not possible. 2012/2/17 Jose Alfredo Camargo Martinez sork8686 at yahoo.es One solution would be to increase the radii of MT Jos? A. Camargo Mart?nez Estudiante Doctorado en Ciencias - F?sica DEPARTAMENTO DE F?SICA CINVESTAV - M?XICO D.F. _ De: Madhav Ghimire ghimire.mpg at gmail.com Para: wien Wien at zeus.theochem.tuwien.ac.at Enviado: Jueves 16 de febrero de 2012 22:24 Asunto: [Wien] Problems in generating case.struct using shell script and overlapping of spheres with error in lapw1 Dear Peter Blaha and wien users, I am trying to run a very simple compound Bi2Se3 with the given lattice parameters and atomic positions for space group R3m (166). The atomic positions along (x, y, z) are as follows: Bi = 0, 0. 0.40046 Se (1) = 0, 0, 0.2097 Se (2) = 0, 0, 0 With the above given parameters, I initiated the calculations, but when I select l start =-6 or -9 or any value between -1 to -9.9 for energy to separate core and valence states, it shows that core charge leaks out of the spheres. Then the calculations
[Wien] Problems in generating case.struct using shell script and overlapping of spheres with error in lapw1
Try this out data_4295502117_1_2 _chemical_formula_sum 'Bi2 Se3' _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R-3m' _symmetry_Int_Tables_number 166 _cell_length_a 4.15 _cell_length_b 4.15 _cell_length_c 29 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 432.54 _cell_formula_units_Z 3 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_type_symbol _atom_site_occupancy Se1 0 0 0 Se 1.0 Bi 0 0 0.399 Bi 1.0 Se2 0 0 0.206 Se 1.0 Taken from AtomWork NIMS -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120217/bada5eeb/attachment-0001.htm
[Wien] Full potential linearized-augmented-plane-wave calculations Article by Blaha et al.
Dear Wien2k users, I would appreciate if the Wien2k users could share the pdf version of Dr. Blaha's article in Advances in Quantum Chemistry Full potential linearized-augmented-plane-wave calculations for 5d transition metals using the relativistic generalized gradient approximation Can this paper be shared in this forum? Regards Suddhasattwa Ghosh -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120214/525c82c3/attachment.htm
[Wien] help required
Change the equivalent atoms to inequivalent by changing it as Cr1 and Cr2 in the supercell struct file. Copy the supercell struct file into the struct file. Then define the spins of atoms in instgen_lapw. Cheers _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of arqum hashmi Sent: Wednesday, February 08, 2012 12:16 PM To: A Mailing list for WIEN2k users Subject: [Wien] help required Dear users i am new user of wien2k.i want to calculate AFM calculation.i read already about BCC Cr but that is very simple case. But i dn't know how to find the proper symetry operation matrices for any case? My structure is Rohmbohedral and when i made supercell now it is hexagonal then now how can i give proper symmetry operation which converts spin up into dn Please guide me about this or tell me about any literature which explains symmetry operation (rotation + translation vector) which transforms the spin-up into the spin-dn atom. i will be very thankful to you. Best Regards Arqum Hashmi -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120208/a8aa4b63/attachment.htm
[Wien] Error in det_lat_NSM(): the special conditions not satisfied
Dear Wien2k users, I have been working on a monoclinic system. I tried to find equivalent structures using the Bilbao Crystallographic Server. One of the structures generated gives the following error when I do init_lapw from command line ( not from w2web) (latest version of Wien2k is being used). sgroup (19:25:19) Error in det_lat_NSM(): the special conditions not sa tisfied. Try to change TOL parameter defined in type_sg.h,or it may be a bug in the progr am :-( Accuracy problem. Please run with different tolerance (x sgroup -settol .010 0) Error in det_lat_NSM(): the special conditions not satisfied. Try to change TOL parameter defined in type_sg.h,or it may be a bug in the progr am :-( 0.000u 0.001s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /home/appl/wien2k/sgroup -wi test.struct -wo test.struct_sgroup -set-TOL=0.1 failed Another structure gives error during x symmetry symmetry(19:28:51) alpha(3) .lt. 89.8; reset to 90.1 ERROR: negative position in rstruc. Please report Moreover, the unusual thing about this rstruc error is that it always comes when I work with a monoclinic system with a composition AB2 type. I am not sure if the problem is related to the rstruc problem I discussed before after which Dr. Blaha had posted a revised subroutine. Any suggestions please Regards Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120131/fc172977/attachment.htm
[Wien] Initialization issue with core leak out of sphere And RMT Sums Greater than NN-DIST
Do the following 1. Import the cif into struct file by using cif2struct 2. use w2web to enter the atomic positions (do not enter Z) Check R0 in the struct file after initialization. Moreover, see the UG for entering data for rhombohedral systems. Convert the R-3m:r to R-3m:h using Bilbao server (alternative settings program) and use the atomic positions accordingly Cheers -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Qiwen YAO Sent: Monday, December 05, 2011 3:55 PM To: A Mailing list for WIEN2k users Subject: [Wien] Initialization issue with core leak out of sphere And RMT Sums Greater than NN-DIST Dear all, I have been facing a few compounds that I am unable to do the initialization (using w2web) for the calculation. The problem is: I was facing both core leak out of sphere, and RMT Sums Greater than NN-DIST at the same time. A recent example: I am trying to do an calculation initialization on the LuFe2O4 (R-3m group) crystal (cell parameters are from the Pearson's Crystal Data sheet 382676, a=b=0.3435nm, c=2.525nm, Alpha=Beta=90 degree, Theta=120 degree. Atomic positions: O1: 0 0 0.1295 Fe: 0 0 0.2141 O2: 0 0 0.2914 Lu: 0 0 0 ). Using the WIEN default RMT values and the default ENERGY to separate core and valence states (-6) , I was facing core electrons leak out of MT-sphere message for all four atoms. So I go back to the x start step and change the separation energy to the lowest possible value (-10 in this case) - if going any lower than -10, I will be seeing the error message after running x start, like these: forrtl: severe (24): end-of-file during read, unit -4, file stdin error: command /home/wen/WIEN2K11/wien2k11install/lstart lstart.def failed So, the natural step I took next is to increase the RMT values for the atoms correspondingly (according to each atom's core leak value). Then I am facing an another problem: If I am to increase the RMT values too large, then in the x nn step I will be seeing errors like ERROR !!! RMT( 1)=0.53000 AND RMT( 1)=0.53000 SUMS TO 1.06000 GT NNN-DIST= 0.84061 But if the RMT value is not increased enough then the core leaking message will still be there. So how would I solve such problems? I have been facing these for a few compounds - for example, the other compound I tried was BiAlO3 which would lead me to the same bottle-neck problem. Is there an automatic approaching way that I can take to get rid of both error message at the same time? For cases like these, if there is no practical solution to the initialization would that means the unit cell parameters were out of touch (reality)? Thank you for reading. I have been searching the archive for a solution but no luck. Kind regards, Wen ** Dr QiWen YAO JSPS Fellow Multifunctional Materials Group Optical and Electronic Materials Unit Environment and Energy Materials Research Division National Institute for Materials Science 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501 ** ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Initialization issue with core leak out of sphere And RMT Sums Greater than NN-DIST
As Dr. Blaha said, Since it is a rhombohedral system, you have to use the lattice parameters for hexagonal setting and atomic positions in rhombohedral coordinates Your cif file is in hexagonal setting (pl see it is R-3m:h) Convert it into R-3m:r using Bilbao server programs Cheers -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Qiwen YAO Sent: Monday, December 05, 2011 4:58 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Initialization issue with core leak out of sphere And RMT Sums Greater than NN-DIST Dear Ghosh, Peter and Sharat , Thank for your responds, particularly Ghosh's detailed respond allows me to go further. Now, I put the lufe2o4.cif file in the directory and deleted the old struct file in the working directory, went to the StructGen in w2web, it indeed sees a file lufe2o4.cif there, so I highlighted the cif file (by clicking on the round circle next to the file name - the black dot stays there afterward - means that the file has been selected. I then clicked on Use selected CIF/TXT file - but nothing happened- except that the page was sort of refreshed and the cif file has been dis-selected, so I repeated the operation again - by selected the file, and click on the button Use selected CIF/TXT file - and the same thing happened - I was not directed to a new (supposedly structural ) page. Does this mean that my w2web isn't installed properly or, is there anything I didn't do correctly? Or is there something wrong with the cif file? Thank you, Wen Here below is the cif file - in case you want to look at it: # ## # # # Fe-Lu-O # LuFe2O4 # 1405830 # # # ## # # # Pearson's Crystal Data # # Crystal Structure Database for Inorganic Compounds (on CD-ROM) # # Release 2010/11 # # Editors: Pierre Villars and Karin Cenzual # # # # Copyright (c) ASM International Material Phases Data System (MPDS), # # Switzerland National Institute for Materials Science (NIMS), Japan, 2010 # # (Data generated pre-2002: Copyright (c) ASM International MPDS NIMS; # # post-2001: Copyright (c) ASM International MPDS) # # All rights reserved. Version 2010.06 # # # # This copy of Pearson's Crystal Data is licensed to: # # Hiroko Nakajima, National Institute for Materials Science # # # ## data_1405830 _audit_creation_date 2011-12-05 _audit_creation_method ; Pearson's Crystal Data browser ; #_database_code_PCD 1405830 # Entry summary _chemical_formula_structural LuFe2O4 _chemical_formula_sumFe2LuO4 _chemical_name_mineral ? _chemical_compound_source? _chemical_name_structure_type(Eu0.5Yb0.5)Fe2O4,hR21,166 _chemical_formula_weight 350.7 _chemical_melting_point ? # Bibliographic data _publ_section_title 'Structures of LuFeCoO4 and LuFe2O4' _journal_coden_ASTM ACSCEE _journal_year1990 _journal_volume 46 _journal_page_first 1917 _journal_page_last 1918 _journal_languageEnglish loop_ _publ_author_name _publ_author_address 'Isobe M.' ; National Institute of Research in Inorganic Materials ? Tsukuba / Ibaraki Japan ; 'Kimizuka N.' ; National Institute of Research in Inorganic Materials ? Tsukuba / Ibaraki Japan ; 'Ilda J.' ; National Institute of Research in Inorganic Materials ? Tsukuba / Ibaraki Japan ; 'Takekawa S.' ; National Institute of Research in Inorganic Materials ? Tsukuba / Ibaraki Japan ; # Standardized crystallographic data _cell_length_a 3.4406 _cell_length_b 3.4406 _cell_length_c 25.28 _cell_angle_alpha90 _cell_angle_beta 90 _cell_angle_gamma120 _cell_volume 259.2 _cell_formula_units_Z3 _symmetry_Int_Tables_number 166 _symmetry_space_group_name_H-M 'R-3m h' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x+y, -x, z' 3 '-x+y, y, z' 4 '-x, -x+y, -z' 5 '-x, -y, -z' 6 '-y, -x, z' 7 '-y, x-y, z' 8 'x, x-y, z' 9 'x-y, -y, -z' 10 'x-y, x, -z' 11 'y, -x+y, -z' 12 'y, x, -z' 13 '0.7+x, 0.3+y, 0.3+z' 14 '0.7-x+y, 0.3-x, 0.3+z' 15 '0.7-x+y, 0.3+y, 0.3+z' 16
[Wien] Initialization issue with core leak out of sphere And RMT Sums Greater than NN-DIST
Go to the SETSTRU program http://www.cryst.ehu.es/cryst/setstru.html And choose Space Group 166 Non-standard setting Then choose R-3m:h as initial setting R-3m:r as final setting Enter the lattice parameters and the atomic positions You are done ! Cheers -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Qiwen YAO Sent: Monday, December 05, 2011 5:50 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Initialization issue with core leak out of sphere And RMT Sums Greater than NN-DIST OK thank you! I now know what you and prof. Blaha said I about the coordinates conversion... don't know how I didn't pick this up a few months earlier ... oh well. I was looking at the Bilbao server site (http://www.cryst.ehu.es/) - trying to figure out which/where to go for the coordinates conversion - but couldn't figure it out. Would you mind to send me the steps in using this web tool for converting this particular structure ? Thank you so much for your time. Maybe just send to my email so to save others' time - as this, I am sure most users already know how to do this? thank you again. Wen --Original Message-- From:Ghosh SUDDHASATTWAssghosh at igcar.gov.in To:'A Mailing list for WIEN2k users'wien at zeus.theochem.tuwien.ac.at Cc: Subject:Re: [Wien] Initialization issue with core leak out of sphere And RMT Sums Greater than NN-DIST Date:12/05/2011 05:29:13 PM(+0530) As Dr. Blaha said, Since it is a rhombohedral system, you have to use the lattice parameters for hexagonal setting and atomic positions in rhombohedral coordinates Your cif file is in hexagonal setting (pl see it is R-3m:h) Convert it into R-3m:r using Bilbao server programs Cheers -Original Message- From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Qiwen YAO Sent: Monday, December 05, 2011 4:58 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Initialization issue with core leak out of sphere And RMT Sums Greater than NN-DIST Dear Ghosh, Peter and Sharat , Thank for your responds, particularly Ghosh's detailed respond allows me to go further. Now, I put the lufe2o4.cif file in the directory and deleted the old struct file in the working directory, went to the StructGen in w2web, it indeed sees a file lufe2o4.cif there, so I highlighted the cif file (by clicking on the round circle next to the file name - the black dot stays there afterward - means that the file has been selected. I then clicked on Use selected CIF/TXT file - but nothing happened- except that the page was sort of refreshed and the cif file has been dis-selected, so I repeated the operation again - by selected the file, and click on the button Use selected CIF/TXT file - and the same thing happened - I was not directed to a new (supposedly structural ) page. Does this mean that my w2web isn't installed properly or, is there anything I didn't do correctly? Or is there something wrong with the cif file? Thank you, Wen Here below is the cif file - in case you want to look at it: # ### # ## # # # Fe-Lu-O # LuFe2O4 # 1405830 # # # ### # ## # # # Pearson's Crystal Data # # Crystal Structure Database for Inorganic Compounds (on CD-ROM) # # Release 2010/11 # # Editors: Pierre Villars and Karin Cenzual # # # # Copyright (c) ASM International Material Phases Data System (MPDS), # # Switzerland National Institute for Materials Science (NIMS), Japan, 2010 # # (Data generated pre-2002: Copyright (c) ASM International MPDS NIMS; # # post-2001: Copyright (c) ASM International MPDS) # # All rights reserved. Version 2010.06 # # # # This copy of Pearson's Crystal Data is licensed to: # # Hiroko Nakajima, National Institute for Materials Science # # # ### # ## data_1405830 _audit_creation_date 2011-12-05 _audit_creation_method ; Pearson's Crystal Data browser ; #_database_code_PCD 1405830 # Entry summary _chemical_formula_structural LuFe2O4 _chemical_formula_sumFe2LuO4 _chemical_name_mineral ? _chemical_compound_source? _chemical_name_structure_type(Eu0.5Yb0.5)Fe2O4,hR21,166 _chemical_formula_weight 350.7 _chemical_melting_point ? # Bibliographic data _publ_section_title 'Structures of LuFeCoO4 and LuFe2O4' _journal_coden_ASTM ACSCEE _journal_year
[Wien] Cana.t get the optimization graph
See if you have gnuplot installed _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of bakhtiar ul Haq Sent: Friday, December 02, 2011 2:02 PM To: wien at zeus.theochem.tuwien.ac.at Subject: [Wien] Cana.t get the optimization graph Hi! Here I am using fedora15 and just installed Wien2k 2011 version. I can successfully generate the structure and initialize and optimize it, but after the optimiztion completed when i click on plot for volume optimization graph, it doesn't show the graph., where all the information about the optimized volume, energy, bulk modulus and the pressure derivative of bulk modulus are given. -- With Best Regards Bakhtiar Ul Haq Ph.D Scholar: Department of Physics University Technology Malaysia (UTM). Cell # 0060107094270 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111202/44cbc210/attachment.htm
[Wien] [SPAM?] Re: [SPAM?] how to set spin polarized calculation
Hi, Put Fe as Fe1 and Fe2 in the struct file. You can do the same using w2web. It is easy. See the blank space (block) after the block where you write Fe. Enter 1 and 2 there. Accept what x sgroup does. During lstart, give opposite spins to Fe1 and Fe2. Check case.inst after completing the initialization. Cheers _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of dingmingcui Sent: Thursday, December 01, 2011 7:09 PM To: A Mailing list for WIEN2k users Subject: [Wien] [SPAM?] Re: [SPAM?] how to set spin polarized calculation Hi, I am not sure how can I add a number in the label field.Do you mean in the case.struct file or anywhere else? Can you tell me in detail? Best regards. Mingcui Ding -- Original -- From: Stefaan Cottenierstefaan.cotten...@ugent.be; Date: Thu, Dec 1, 2011 09:18 PM To: A Mailing list for WIEN2k userswien at zeus.theochem.tuwien.ac.at; Subject: Re: [Wien] [SPAM?] how to set spin polarized calculation I want to set two equivalent Fe atoms in one unit cell with one spin-up the other spin-down.How can I do this? Should I first set the two equivalent Fe atoms to inequivalent ones? Yes (by adding a number in the 'label' field). If so,the spacegroup of the system should be changed during the structure generation process,shouldn't it? Yes (but sgroup will take care of that). After this, specify opposite moments for both Fe atoms in lstart. Stefaan ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111201/a236a73e/attachment.htm
[Wien] Regarding monoclinic space group (C2/m)
Use Bilbao server and the SETSTRU program to change your settings from C2/m to B2/m. Export the cif file to Wien2k struct file. Cheers _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of yedu kondalu Sent: Wednesday, November 30, 2011 11:07 AM To: wien at zeus.theochem.tuwien.ac.at Cc: Ganapathy Vaitheeswaran Subject: [Wien] Regarding monoclinic space group (C2/m) Dear Wien2k users, we are using wien2k_11 version, in which the monoclinic space group 12 has only one space group i.e B2/m, but our crystal structure belongs to C2/m (12) space group, which is not available in this version of Wien2k. How to include the space group which we need ?? Thank you very in advance Regards Yedukondalu -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2030/9edb673d/attachment.htm
[Wien] using wien2k for structures contain defects, voids, ...
Use supercells using x supercell Create defects, interstitials by replacing atoms by vacancies, other atoms,.. Then initialize Do volume, c/a, b/a optimization Use the optimized lattice parameters to do min_lapw SG _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of ahmad gharleghi Sent: Thursday, November 24, 2011 11:36 AM To: Wien at zeus.theochem.tuwien.ac.at Subject: [Wien] using wien2k for structures contain defects, voids, ... Dear all wien2K Users, I hope you are all happy. My question backs to possibility of running Wien2k for structures contain defects, voids or interstitial ions. Is it possible to make calculation for such structures? As I do remember, at least in the old version of wien2k, it was not possible! Noteworthy, I have tried to find the answer among FAQ; but it was unsuccessful. I do appreciate for any detailed information. Ahmad Gharleghi -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2024/9e4ef62d/attachment.htm
[Wien] change in default scf cycles
Use the -i option in run_lapw command _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of AJAY SINGH VERMA Sent: Friday, November 04, 2011 11:36 AM To: wien zeus Subject: [Wien] change in default scf cycles Dear Blaha sir and users Will anyone tell me to increase the number of scf cycles as my system does not get converged in 40 scf steps (default) thanks a s verma -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2004/f988902c/attachment.htm
[Wien] Phonon Package!!
Phonon package is available from Prof. Parlinski's website. You have to contact him separately. It is a separate code altogether. _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of ahmad gharleghi Sent: Monday, October 17, 2011 1:37 PM To: A Mailing list for WIEN2k users Subject: [Wien] Phonon Package!! Dear Professor Blaha, Sorry for asking so many questions; believe me I could not understand it! If you do not have Phonon Package separately, maybe you mean it is not separate from Wien2k Package; is it true? Else, what the following information may mean about phonon properties that can be calculated using Wien2K? Calculated properties *http://www.wien2k.at/features/bandstructure.jpg Energy bands and http://www.wien2k.at/features/img93.png density of states *http://www.wien2k.at/features/img87.png electron densities and spin densities, x-ray structure factors * Baders's atoms-in-molecule concept * total energy, forces, http://www.wien2k.at/features/volume.jpg equilibrium geometries, structure optimization, molecular dynamics * Phonons, with an interface to K.Parlinski's http://wolf.ifj.edu.pl/phonon/ PHONON program * electric field gradients, isomer shifts, hyperfine fields * spin-polarization (ferro- or antiferromagnetic structures), spin-orbit coupling * x-ray emission and absorption spectra, electron energy loss spectra * optical properties * fermi surfaces * LDA, GGA, meta-GGA, LDA+U, orbital polarization * centro- or non-centrosymmetric cells, all 230 spacegroups built in * On Mon, Oct 17, 2011 at 3:43 PM, Peter Blaha pblaha at theochem.tuwien.ac.at wrote: About my third question about phonon package, as I have understood, there are two methods to get it; we may purchase it from your center or offer it from the other group who has this code; is it true? No, we do NOT distribute PHONON and you cannot obtain it through us. -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 tel:%2B43-1-58801-15671 FAX: +43-1-58801-15698 tel:%2B43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111018/a8eadf30/attachment.htm
[Wien] Symmetry operation issue
How will it have the symmetry operations when you have not run x sgroup and then x symmetry After entering the structure in w2web, enter the %change in RMT, and then run the initialization through w2web. _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Vargheese, Deenamma Sent: Tuesday, October 04, 2011 6:31 PM To: wien at zeus.theochem.tuwien.ac.at Cc: Vargheese, Deenamma Subject: [Wien] Symmetry operation issue Hi: We have installed the Wine2k package recently and I am trying to run the example on TiC given in the user guide. When I enter the space group provided in the example I get the following message. Splitting of equivalent positions not available. To split you must select a lattice type I don't get this message if I provide the lattice type as F. In both case when I look at the structure file it does not contain any symmetry operations. Then I tried to create the structure file using cif2struct, I have the same issue here too, it generates the structure file with no symmetry operations. I would really appreciate any help or hint to solve this issue. Thanks Deena PS: I did do a quick search on the archive, but could not locate anything related to this. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111004/99ef3a4e/attachment-0001.htm
[Wien] Elastic constants for Orthorhombic Case (128 atomSupercell)
Dear Rostam, Thanks for the help. Shall I send you the structure file in your private email? Thanks for the support SG _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Rostam Golesorkhtabar Sent: Saturday, October 01, 2011 10:31 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Elastic constants for Orthorhombic Case (128 atomSupercell) Dear Ghosh, My name is Rostam Golesorkhtabar. I am PhD student of Claudia Ambrousch-Draxl, during my PhD we have developed a code, ElaStic, which is able calculate the elastic constants (ECs) for every space-group number with exciting, WIEN2k, and Quantum espresso codes with energy and stress method. As far as I know, stress calculation is not implemented yet in WIEN2k code. But, we can still calculate ECs with energy method by WIEN2k. At the moment, we are testing the ElaStic code to be sure everything is working correctly. I mean we need some months to release the ElaStic code. Nevertheless, if you give me your structure I will help you to generate distorted structure and then you calculate the energy of distorted structures and at the end, I will help you again to analyse the energies for ECs calculations. Best wishes Rostam 2011/10/1 Ghosh SUDDHASATTWA ssghosh at igcar.gov.in Dear Wien2k users, I created a 128 atom supercell in wien2k subsequent to which the symmetry reduced to Space Group 51. I would like to calculate the elastic constants of this structure. Can anybody suggest the methodology in Wien2k? Any suggestions would be helpful SG ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111002/fa6a651f/attachment.htm
[Wien] Elastic constants for Orthorhombic Case (128 atom Supercell)
Dear Wien2k users, I created a 128 atom supercell in wien2k subsequent to which the symmetry reduced to Space Group 51. I would like to calculate the elastic constants of this structure. Can anybody suggest the methodology in Wien2k? Any suggestions would be helpful SG -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111001/bb718b0d/attachment.htm
[Wien] phonon calculation
Dear Yundi, If I understand your question correctly, then just by doing step 1, you cannot get energy minimum but by doing the following 1. Optimize lattice parameters 2. use optimized lattice parameters and then min_lapw 3. Use optimized lattice parameters and optimized atomic positions and get ENE (including -so or any other options) Only after step 3, can you say that you have energy minimum. -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Yundi Quan Sent: Monday, September 26, 2011 9:25 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] phonon calculation In the second step, what if the total energy changes with the internal structure so that the so-called energy minimum found in step one is no longer a energy minimum? Yundi 2011/9/26 Ghosh SUDDHASATTWA ssghosh at igcar.gov.in: Dear Yundi, What I follow is 1. do volume or c/a, b/a relaxation depending on your structure 2. Use the optimized lattice parameters to do min_lapw 3. Use the optimized lattice parameters and atomic positions to define the supercell in Phonon software 4. import the d45 file from phonon to wien2k 5. run phonon.job in wien2k 6. get the force file and export it to phonon 7. get the phonon dispersion you can use -fc 1.0 in min_lapw as well as in phonon. you can then try -fc 0.50 and then so on SG From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Yundi Quan Sent: Monday, September 26, 2011 3:41 PM To: A Mailing list for WIEN2k users Subject: [Wien] phonon calculation In order to get the correct input structure for phonon calculation, I need to first find the structure with minimal force. How much force is small enough? Is 1.0 mRy/bohr small enough? (I only want to calculate the phonon at gamma point to see whether the system is stable or not at gamma point) Should I first carry out internal structure minimization or crystal structure minimization? Yundi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] phonon calculation
Dear Yundi, What I follow is 1. do volume or c/a, b/a relaxation depending on your structure 2. Use the optimized lattice parameters to do min_lapw 3. Use the optimized lattice parameters and atomic positions to define the supercell in Phonon software 4. import the d45 file from phonon to wien2k 5. run phonon.job in wien2k 6. get the force file and export it to phonon 7. get the phonon dispersion you can use -fc 1.0 in min_lapw as well as in phonon. you can then try -fc 0.50 and then so on SG _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Yundi Quan Sent: Monday, September 26, 2011 3:41 PM To: A Mailing list for WIEN2k users Subject: [Wien] phonon calculation In order to get the correct input structure for phonon calculation, I need to first find the structure with minimal force. How much force is small enough? Is 1.0 mRy/bohr small enough? (I only want to calculate the phonon at gamma point to see whether the system is stable or not at gamma point) Should I first carry out internal structure minimization or crystal structure minimization? Yundi -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110926/6e0c8afa/attachment.htm
[Wien] ERROR: negative position in rstruc. Please report
Dear Wien2k users, I have initialized the following structure with P1 symmetry through w2web 7.952767 7.952767 14.226180 116.561470 116.561470 53.132707 Fe 0.729167 0.395833 0.937500 Fe 0.395833 0.729167 0.937500 Fe 0.875000 0.875000 0.125000 Co 0.604167 0.270833 0.062500 Fe 0.270833 0.604167 0.062500 Fe 0.75 0.75 0.25 Fe 0.479167 0.145833 0.187500 Fe 0.145833 0.479167 0.187500 Fe 0.625000 0.625000 0.375000 Fe 0.354167 0.020833 0.312500 Co 0.020833 0.354167 0.312500 Fe 0.50 0.50 0.50 Fe 0.854167 0.520833 0.812500 Co 0.520833 0.854167 0.812500 Fe 1.00 1.00 1.00 Co 0.229167 0.895833 0.437500 Co 0.895833 0.229167 0.437500 Fe 0.375000 0.375000 0.625000 Fe 0.104167 0.770833 0.562500 Co 0.770833 0.104167 0.562500 Fe 0.25 0.25 0.75 Co 0.979167 0.645833 0.687500 Co 0.645833 0.979167 0.687500 Fe 0.125000 0.125000 0.875000 However, during x symmetry, the following message comes Alpha(3) lt 89.8 rset to 90.1 ERROR: negative position in rstruc. Please report Can anybody suggest how to resolve the issue Thanks Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110913/e3dbcf7a/attachment.htm
[Wien] ERROR: negative position in rstruc. Please report
Dear Dr.Blaha, Thanks for the mail. Do I have to make and compile SRC_symmetry again Suddhasattwa -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha Sent: Tuesday, September 13, 2011 6:53 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] ERROR: negative position in rstruc. Please report You can use the attached rstruct.f and put it into SRC_symmetry. Am 13.09.2011 05:24, schrieb Ghosh SUDDHASATTWA: Dear Wien2k users, I have initialized the following structure with P1 symmetry through w2web 7.952767 7.952767 14.226180 116.561470 116.561470 53.132707 Fe 0.729167 0.395833 0.937500 Fe 0.395833 0.729167 0.937500 Fe 0.875000 0.875000 0.125000 Co 0.604167 0.270833 0.062500 Fe 0.270833 0.604167 0.062500 Fe 0.75 0.75 0.25 Fe 0.479167 0.145833 0.187500 Fe 0.145833 0.479167 0.187500 Fe 0.625000 0.625000 0.375000 Fe 0.354167 0.020833 0.312500 Co 0.020833 0.354167 0.312500 Fe 0.50 0.50 0.50 Fe 0.854167 0.520833 0.812500 Co 0.520833 0.854167 0.812500 Fe 1.00 1.00 1.00 Co 0.229167 0.895833 0.437500 Co 0.895833 0.229167 0.437500 Fe 0.375000 0.375000 0.625000 Fe 0.104167 0.770833 0.562500 Co 0.770833 0.104167 0.562500 Fe 0.25 0.25 0.75 Co 0.979167 0.645833 0.687500 Co 0.645833 0.979167 0.687500 Fe 0.125000 0.125000 0.875000 However, during x symmetry, the following message comes Alpha(3) lt 89.8 rset to 90.1 ERROR: negative position in rstruc. Please report Can anybody suggest how to resolve the issue Thanks Suddhasattwa ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] ciftbx error: test.cif data_Wien2k_Data line : 22 (New Version of Wien2k)
Dear Wien2k users, As suggested by Laurence Marks that the new version of Wien2k has a new way to find out R0 for heavy elements, so the following commands are to be used before the job is initialized. [sghosh at hn1 AB2_random] x struct2cif [sghosh at hn1 AB2_random] cif2struct AB2_random.cif However, the first command works well, the second command gives the following error ciftbx error: AB2_random.cif data_Wien2k_Data line: 22 Illegal tag/value construction The cif file generated is ok, but I am not sure why the error is coming. Any suggestions would be helpful Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110908/6b4e8109/attachment.htm
[Wien] Input of structure of random alloy in Wien2k
Dear Wien2k users, I have generated a structure of a random alloy of Co-Fe of a fixed composition. I want to input the structure of this alloy in Wien2k with the same lattice vectors and the atomic positions given below Can in any way we can do it in Wien2k? It is suggested that VASP can do it but I want to make sure how it could be possible in Wien2k. Lattice parameters 4.53 0.00 0.00 0.00 4.53 0.00 0.00 0.00 4.53 -1.00 0.00 1.00 lattice vector -1.00 1.00 -1.00 lattice vector -1.00 -2.00 -1.00 lattice vector Atomic positions -1.50 0.50 -0.50 Co -2.00 -1.00 -1.00 Fe -1.50 -0.50 -0.50 Fe -1.00 0.00 0.00 Co -1.50 -1.50 -0.50 Co -2.00 0.00 -1.00 Co -2.50 -0.50 -0.50 Fe -2.00 0.00 0.00 Co -2.50 -1.50 -0.50 Co -2.00 -1.00 0.00 Co -1.50 -0.50 0.50 Co -3.00 -1.00 -1.00 Co Any suggestions would be very helpful. Regards Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110908/21ae1d5c/attachment.htm
[Wien] Parallel Options
Dear Wien2k users,
We have compiled Wien2k_11.1 with the following parallel options
setenv USE_REMOTE 1
setenv MPI_REMOTE 1
setenv WIEN_GRANULARITY 1
setenv WIEN_MPIRUN mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
The k-point parallel start up script is given by
#!/bin/bash
#
# RJ: Startup for Wien2k-kpoint parallel conforming with Grid Engine
# parallel environment interface
#
# usage: start_kpoint.sh pe_hostfile
#
PeHostfile2Wien2kMachineFile()
{
cat $1 | while read line; do
# echo $line
host=`echo $line|cut -f1 -d |cut -f1 -d.`
nslots=`echo $line|cut -f2 -d `
# add here code to map regular hostnames into IB hostnames
for ((i=0; i $nslots; i=i+1)); do
echo 1:i$host
done
done
echo 'granularity:1'
echo 'extrafine:1'
}
# useful to control parameters passed to us
echo $*
SLEEPTIME=5
RETRIES=10
me=`basename $0`
# test number of args
if [ $# -lt 1 ]; then
echo $me: got wrong number of arguments 2
exit 1
fi
# get arguments
pe_hostfile=$1
# ensure pe_hostfile is readable
if [ ! -r $pe_hostfile ]; then
echo $me: can't read $pe_hostfile 2
exit 1
fi
# create machine-file
# remove column with number of slots per queue
# mpi does not support them in this form
machines=$TMPDIR/machines.wien2k-kpoint
pwdir=`pwd`
PeHostfile2Wien2kMachineFile $pe_hostfile $machines
cat $machines
hostname
#scp $machines nx0:$pwdir/machines
The SGE job script is given by
#!/bin/bash
#
#$ -cwd
#$ -j y
#$ -S /bin/bash
#$ -V
#$ -pe kpoint 2-
# RJ: Script to run Wien2k-kpoint parallel job thru SGE
# use kpoint PE
#echo Hostname:
#hostname
#echo No. of Slots
#echo $NSLOTS
# machines.wien2k-kpoint would be created by
# start_kpoint.sh PE script at $TMPDIR
echo Wien2k Machine file $TMPDIR/machines
mf=`cat $TMPDIR/machines.wien2k-kpoint`
echo $mf
cp $TMPDIR/machines.wien2k-kpoint .machines
# RJ: command for kpoint parallel run
runsp_lapw -cc 0.0001 -ec 0.1 -in1ef -i 200 -p
Now, we have 12 processors in 1 node.
When we do
Qsub -pe kpoint 12 kpoint.sh
The script works
But when we do
Qsub -pe kpoint 16 kpoint.sh
It doesn't
Can anybody suggest what the problem is and if any changes in the job script
is required
Thanks in advance
Suddhasattwa
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[Wien] phonon calculation
Use the following procedure 1. Optimize the lattice parameters (volume, c/a, b/a etc.) 2. Use x mini using the optimized lattice parameters to get the optimized atomic positions 3. Use (i) and (ii) outputs in phonon initialization and use run_phonon Suddhasattwa _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Yundi Quan Sent: Friday, September 02, 2011 5:19 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] phonon calculation When doing structure minimization, I need to calculate a series of structures. Is it fine to set different Muffin-Tin sphere for different calculations. I believe it is fine because I am not comparing them with each other. Is it? Yundi On Thu, Sep 1, 2011 at 12:41 PM, Laurence Marks L-marks at northwestern.edu wrote: Yes, much to large. Read the FAQ on minimization, you are doing something wrong. 2011/9/1 Yundi Quan quanyundi at gmail.com: Thanks for you reply. My minimization stops with a message saying that the force is minimized and the force and energy are inconsistent. So I carried out another calculation by using the structure file that I got. However, the force on one of the atoms is as large as 26. Is it too large to be used as a equilibrium state? Thanks a lot. Yundi 2011/8/31 ??? evgeniya at theochem.tuwien.ac.at I mean minimization of internal parameters (lattice coordinates) in your initial structure. This is a crucial point. You should not have forces on atoms, since it is a kind of reference state. The structure optimization (lattice parameters) itself is less crucial as long as you have the reasonable lattice parameters. Once you have a well relaxed structure, you can construct atomic displacements and calculate 'total forces' using force convergence criteria (-fc) at fixed lattice constants. Total forces, which you need for phonon calculations, are the derivatives of total energies with respect to atomic displacements. Therefore, in order to get more precise values of total forces one usually constructs big supercells. This means that a size of your supercell is also important. 2011/8/31 Yundi Quan quanyundi at gmail.com By relaxing structure, do you mean internal structure or the crystal structure or both? Yundi 2011/8/31 ??? evgeniya at theochem.tuwien.ac.at Fisrt you have to relax your structure until you have no forces on all your atoms. Then you create the displacements and perform scf calculations without minimization. 2011/8/31 Yundi Quan quanyundi at gmail.com Hi, When doing phonon calculation, do I have to do structure minimization first? Yundi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Evgeniya Kabliman. Insitute of Materials Chemistry Vienna University of Technology Getreidemarkt 9/165-TC, A-1060 Vienna, Austria Tel: +43 1 58801 15674 tel:%2B43%201%2058801%2015674 Fax: +43 1 58801 15698 tel:%2B43%201%2058801%2015698 evgeniya at theochem.tuwien.ac.at http://www.imc.tuwien.ac.at ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Evgeniya Kabliman. Insitute of Materials Chemistry Vienna University of Technology Getreidemarkt 9/165-TC, A-1060 Vienna, Austria Tel: +43 tel:%2B43%201%2058801%2015674 1 58801 15674Fax: +43 1 58801 15698 tel:%2B43%201%2058801%2015698 evgeniya at theochem.tuwien.ac.at http://www.imc.tuwien.ac.at ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 tel:%28847%29%20491-3996 Fax: (847) 491-7820 tel:%28847%29%20491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110902/0b808197/attachment.htm
[Wien] WARNING: R0 for atom 1 Z= 92.00 too big Error
Dear Users, I have not been able to trace the solution to our problem lstart (16:34:35) 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 -6.0 WARNING: R0 for atom1 Z= 92.00 too big WARNING: R0 for atom -2 Z= 40.00 too big LSTART ENDS 0.280u 0.060s 0:03.53 9.6% 0+0k 0+0io 0pf+0w WARNING: R0 for atom1 Z= 92.00 too big WARNING: R0 for atom -2 Z= 40.00 too big How can we remove the warning above My options file says current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -O1 current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/intel64 -pthread current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_scalapack_lp64 -Wl,--start-group -lmkl_intel_lp64 -lmkl_int el_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -Wl,--end-group -openmp -lpthread current:RP_LIBS:-L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -Wl,--start-group -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -Wl,--e nd-group -openmp -lpthread -L/opt/englibs/fftw-2.1.5/lib -lfftw_mpi -lfftw $(R_L IBS) current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ Can anybody suggest on this issue Thanks Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110728/7a2ae4f0/attachment.htm
[Wien] WARNING: R0 for atom 1 Z= 92.00 too big Error
Dear Dr.Marks, It indeed works. Thanks But I am amazed as to why a similar issue was raised some time back and the solution was provided based on the optimization level (O1 and O2) and on the compiler and linker options. Are these issues related? Thanks again. Suddhasattwa -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Laurence Marks Sent: Thursday, July 28, 2011 7:00 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] WARNING: R0 for atom 1 Z= 92.00 too big Error No, it is not compilation. The earlier versions did not check this very carefully -- it was probably not fully known then that too large an R0 for heavy atoms can lead to problems. A slightly convoluted way to handle this is to do x struct2cif cif2struct *.cif This first converts your case.struct to a cif file, then recreates the struct with (I believe) correct R0 values. Note: you can probably do this via w2web, at least the second part. On Thu, Jul 28, 2011 at 8:16 AM, Ghosh SUDDHASATTWA ssghosh at igcar.gov.in wrote: Dear Pascal, It indeed (I think so) is due to a compilation option. As the wien version (October 2010) was installed using different options but does not give the same error when I initialize the same structure. But I do not know where the problem is SG -Original Message- From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of pascal boulet Sent: Thursday, July 28, 2011 5:52 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] WARNING: R0 for atom 1 Z= 92.00 too big Error Dear Ghosh, I do not think that the warning is related to your compilation option. This issue is covered in the FAC of Wien2k website: http://www.wien2k.at/reg_user/faq/ Try first to decrease R0 in the CASE.struct file. Hope this help Pascal ? ?* Anglais - d?tect? ? ?* Anglais ? ?* Fran?ais ? ?* Anglais ? ?* Fran?ais javascript:void(0); ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] R0 for atom 1 Z=92.00 too big ....(New Version of Wien2k) Old Version works
Dear Wien2k users, Prof. Marks, Prof Blaha and Prof. Gerhard I recently installed the new version of Wien2k (April 2011) in our cluster and the following error came during lstart from w2web (though it has been discussed before, I could not trace out the solution in the mailing list..Sorry !!!) Warning R0 for atom 1 Z=92.00 too big Warning R0 for atom -2 Z=50.00 too big However, the version (October 2010) which I separately installed before does not give the problem. May I kindly ask for suggestions to solve the problem. The OPTIONS file for the old version (which did not give the problem) is as given current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback current:LDFLAGS:$(FOPT) -L/opt/intel/mkl/10.0.3.020/lib/em64t -lpthread current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_lapack64 -lmkl_em64t -lguide -lvml -pthread current:RP_LIBS:-lmkl_core -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_em64t -lgui de -lvml -lmkl_scalapack -lmkl_blacs_intelmpi_lp64 -lmkl_lapack64 -lpblas -lredi st -ltools -lfblacs -lblacs -lmpi -L /opt/fftw-2.1.5/lib/ -lfftw_mpi -lfftw current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110723/9b8cb7d2/attachment.htm
[Wien] FW: R0 for atom 1 Z=92.00 too big ....(New Version of Wien2k)Old Version works
Dear Users, Sorry I did not put the OPTIONS file for the new installation of WIEN2k (April 2011 version) where I get the problem during x lstart current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/intel64 -pthread current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_scalapack_lp64 -Wl,--start-group -lmkl_intel_lp64 -lmkl_int el_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -Wl,--end-group -openmp -lpthread current:RP_LIBS:-L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -Wl,--start-group -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -Wl,--e nd-group -openmp -lpthread -L/opt/englibs/fftw-2.1.5/lib -lfftw_mpi -lfftw $(R_L IBS) current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Ghosh SUDDHASATTWA Sent: Saturday, July 23, 2011 11:14 AM To: 'A Mailing list for WIEN2k users' Subject: [Wien] R0 for atom 1 Z=92.00 too big (New Version of Wien2k)Old Version works Dear Wien2k users, Prof. Marks, Prof Blaha and Prof. Gerhard I recently installed the new version of Wien2k (April 2011) in our cluster and the following error came during lstart from w2web (though it has been discussed before, I could not trace out the solution in the mailing list..Sorry !!!) Warning R0 for atom 1 Z=92.00 too big Warning R0 for atom -2 Z=50.00 too big However, the version (October 2010) which I separately installed before does not give the problem. May I kindly ask for suggestions to solve the problem. The OPTIONS file for the old version (which did not give the problem) is as given current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback current:LDFLAGS:$(FOPT) -L/opt/intel/mkl/10.0.3.020/lib/em64t -lpthread current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_lapack64 -lmkl_em64t -lguide -lvml -pthread current:RP_LIBS:-lmkl_core -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_em64t -lgui de -lvml -lmkl_scalapack -lmkl_blacs_intelmpi_lp64 -lmkl_lapack64 -lpblas -lredi st -ltools -lfblacs -lblacs -lmpi -L /opt/fftw-2.1.5/lib/ -lfftw_mpi -lfftw current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110723/d54c7da6/attachment.htm -- next part -- An embedded and charset-unspecified text was scrubbed... Name: ATT00654.txt URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110723/d54c7da6/attachment.txt
[Wien] BFS Theory (Bozzolo-Ferrante-Smith) for Alloys and Wien2k
Dear Users, May I kindly ask if anybody has ever tried implementing the Equivalent Crystal Theory originating from Bozzolo-Ferrante-Smith theory of alloys for enthalpy of calculations? I am wondering if this implementation is possible in Wien2k? Obviously No, as BFS is semi-empirical. However, I kindly seek some suggestions on the Wien2k implementation Regards Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110722/53f2d769/attachment.htm
[Wien] How do I set monoclinic angle beta to monoclinic angle gama
Hi, Please visit the Bilbao Crystallographic server and choose the Change Settings program to change your lattice settings from C2/m symmetry to B2/m symmetry. -SGhosh _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of bs bs Sent: Sunday, June 26, 2011 3:50 PM To: Wien at zeus.theochem.tuwien.ac.at Subject: [Wien] How do I set monoclinic angle beta to monoclinic angle gama hello I work with wien2k_09 I work on beta Ga2O3.it is monoclinic and it's crystal data is C2/m a=12.214 A b=3.0371 A c=5.7981 A beta=103.83 x y z Ga 0.09050 0 0.7946 Ga 0.15866 0.5 0.31402 O 0.1645 0 0.1098 O0.1733 0 0.5632 O-0.00410.50.2566 AND WE KNOW Only settings with a monoclinic angle gamma (B-setting, or in WIEN-terms a CXZ lattice) are allowed BUT I dont how do I change monoclinic beta to monoclinic gama must I replace only a,b,c or a,b,c,and x,y,z? must I change C2/M? please guide me -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110627/a2b34c6f/attachment.htm
[Wien] mini error
Dear Wien2k users, I got the following error when using the command min -j 'run_lapw -I -i 200 -fc 1.0 -p' 'FUNC' - stop_ifnc_gt_ipo The case.inM was NEW1 0.05 0.35 # PORT/NEWT; tolf, Initial Trust Radius 0.0 0.0 1.0 1.0 #Atom1 Generated by pairhess 0.0 0.0 1.0 1.0 #Atom2 Generated by pairhess 0.0 0.0 1.0 1.0 #Atom3 Generated by pairhess When I changed the case.inM file to NEW1 0.1 0.35 # PORT/NEWT; tolf, Initial Trust Radius 0.0 0.0 1.0 1.0 #Atom1 Generated by pairhess 0.0 0.0 1.0 1.0 #Atom2 Generated by pairhess 0.0 0.0 1.0 1.0 #Atom3 Generated by pairhess It works fine. Can anybody suggest the meaning of the error. SGhosh -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110627/f3662445/attachment-0001.htm
[Wien] SuperCell Configuration_RHFS Error during lstart
Dear Wien2k users, I created a 2x2x2 supercell from a Pnma struct file with 6 inequivalent atoms. The total number of atoms was 32 with U1, K, Cl1, Cl2, Cl3 and Cl4. A 48 atom supercell was created. After running through sgroup which converted the cell to monoclinic system, during lstart the following error came Invalid atomic configuration Specified Element U1, U1 U2RHFS Can anybody suggest what it means. I checked the RMT, Z and there wasn't any error during x nn Thanks Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110520/fe757cf4/attachment.htm
[Wien] STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL (see K2UCl5_SC.outputs )
Dear Prof.Blaha and Wien2k users, The supercell for K2UCl5 is attached. During init_lapw and lstart The following error comes STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL (see K2UCl5_SC.outputs ) Can you please suggest what I have to do for soling this problem The idea is to have two inequivalent atoms of U (U1 and U2) so that I can have different spins for U in case.inst Thanks and regards Suddhasattwa -- next part -- A non-text attachment was scrubbed... Name: K2UCl5_SC_super.struct Type: application/octet-stream Size: 24838 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110520/3b90d45a/attachment.dll
[Wien] STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL (see K2UCl5_SC.outputs )
Thanks Stefaan, The case.outputs says PGLSYM: THE CRYSTAL SYSTEM IS ORTHORHOMBIC PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) = 8 PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) = 8 PGBSYM: NON-SYMMORPHIC SPACE GROUP OR NON-STANDARD ORIGIN OF COORDINATES PGBSYM: SPACE GROUP CONTAINS INVERSION BUT ATOMS SHOULD BE SHIFTED BY 0.2500 -0.2500 -0.2500 Symmetry operation 1 1.00.00.0 0.01.00.0 0.00.01.0 0.00.00.0 1.0.0.0. 0.1.0.0. 0.0.1.0. So I shift all the atoms by the translation 0.25 0.25 0.25 Thanks again SG -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Stefaan Cottenier Sent: Friday, May 20, 2011 12:29 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL (see K2UCl5_SC.outputs ) The mailing list should be your last resort to solve problems, not your first. In this case, you should do what the message suggests: STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL (see K2UCl5_SC.outputs ) Because that answers your question: Can you please suggest what I have to do for soling this problem So go to that file, read the relevant messages, and you will know by which translation you have to shift all atoms. (applying sgroup first might be a quick alternative). And in case you really labelled your atoms as U1 and U2: consider U 1 and U 2 (with spaces) instead. That might solve your earlier problem. (in case that were the problem: using w2web or consulting the UG would have solved it...) Stefaan ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] AFM initialization
Dear Wien2k users, I have a 32 atom cell with U, K and Cl (Space Group_Pnma). The Cl atoms are inequivalent (4 different Cl atoms as per the cif) I flipped the spin of 2 Cl atoms ( 2 up and 2 down) in the instgen input. I kept the spin of U and K as up. The command was runafm_lapw -in1ef -cc 0.0001 -ec 0.0001 -i 200 -p It runs fine. Now, my question is The number of equivalent atoms for U is only 1. Howevr, Structgen generates 4 equivalent positions for U during the initialization as per the space group. I paste below ATOM -1: X=0.5064 Y=0.2500 Z=0.0780 MULT= 4 ISPLIT= 8 -1: X=0.4936 Y=0.7500 Z=0.9220 -1: X=0.0064 Y=0.2500 Z=0.4220 -1: X=0.9936 Y=0.7500 Z=0.5780 U 1NPT= 781 R0=0.0001 RMT=2.5000 Z: 92.0 LOCAL ROT MATRIX:0.000 1.000 0.000 0.000 0.000 1.000 1.000 0.000 0.000 I would like to change the spins of these 4 atoms (2 up and 2 down) Is their any way I can do it? My other question is sine U is an heavy element, I would like to use -so. It is mentioned in the UG it is not possible, still I want to check the -so contribution in the total energy. Can we do it? Thanks Regards Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110519/90d6a68d/attachment.htm
[Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX
Have you converted your structure to B2/m symmetry? _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Rostam Golesorkhtabar Sent: Thursday, May 19, 2011 2:07 PM To: Wien at zeus.theochem.tuwien.ac.at Subject: [Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX Dear all WIEN2k user I have a problem during the initialization of very simple structure. this is my structure: Al CXZ LATTICE,NONEQUIV.ATOMS: 1 12 C2/m RELA 7.636043 6.156375 7.636043 90.00 90.0 138.091152 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 8 Al1NPT= 781 R0=0.0001 RMT=2.5000 Z: 13.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 4 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0 1 0 0. 0 0 1 0. 1 -1 0 0 0. 0-1 0 0. 0 0 1 0. 2 -1 0 0 0. 0-1 0 0. 0 0-1 0. 3 1 0 0 0. 0 1 0 0. 0 0-1 0. 4 If you execute x symmetry you will see this message at the END of case. outputs file: COULD NOT DETERMINE LOCAL ROTATION MATRIX!!! And suggested struct file of symmetry program is corrupted as well. Please let me know how can solve this problem Thank you very much in advance Rostam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110519/371f62b9/attachment.htm
[Wien] Total Energy Calculations involving Chlorides
Dear Wien2k users, I have posted this question last week. Unfortunately, I could not get any suggestions. I ask this again. Which functional LDA or GGA is good for total energy calculations for compounds like NaCl, CsCl. I would like to estimate the enthalpies of some mixed salts like (Na,Cs)Cl. If we see the enthalpy equation for NaCl, we have Enthalpy_NaCl= ENE (NaCl)-1/2*ENE (Na)-1/4*ENE(Cl2) How do we estimate the third term on the right? Which functional? I did the following calculation I placed a chlorine atom in P4/mmm cell at (0,0,0.0606) with a sufficiently large lattice parameters and did the SCF with a single gamma point. I got ENE=-1845.995 Ry I then placed a Cl atom in a Fm3m cell at (0,0,0) and did the calculation for a single gamma point. I got ENE=-922.872 The dissociation energy comes to be -330 kJ/mol which actually is -242.602 kJ/mol. So , how do we estimate E(Cl2) for getting accurate enthalpies of NaCl. Any suggestions please Thanks Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110518/d3eeb0d7/attachment.htm
[Wien] Error in Parallel LAPW1 with Fe2O3
Have you used the -in1ef switch during the scf run? Please check the RMT _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Xiao Ting Sent: Sunday, May 15, 2011 7:00 PM To: wien at zeus.theochem.tuwien.ac.at Cc: pblaha at theochem.tuwien.ac.at Subject: [Wien] Error in Parallel LAPW1 with Fe2O3 I am using the 2008 version of Wien2k. It always have errors when i conduct the scf calculation of Alpha-Fe2O3. It always has the error like: Error file: ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Sat Apr 9 14:23:20 CST 2011 ** check ERROR FILES! 'SELECT' - no energy limits found for L= 1 'SELECT' - E-bottom -4.27000 E-top -200.0 'SELECT' - no energy limits found for L= 1 'SELECT' - E-bottom -4.27000 E-top -200.0 'SELECT' - no energy limits found for L= 1 'SELECT' - E-bottom -4.27000 E-top -200.0 Firstly, I change the RMT, Fe:1.88 a.u. O: 1.67 a.u. And then, it has the error as follows, Error File: ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Sat Apr 9 14:31:42 CST 2011 ** check ERROR FILES! 'NN' - overlapping spheres 'NN' - RMT( 1)=1.67000 AND RMT( 2)=1.88000 'NN' - SUMS TO 3.55000 GT NNN-DIST= 2.28744 'NN' - overlapping spheres 'NN' - RMT( 1)=1.67000 AND RMT( 2)=1.88000 'NN' - SUMS TO 3.55000 GT NNN-DIST= 2.28744 'NN' - overlapping spheres 'NN' - RMT( 1)=1.67000 AND RMT( 2)=1.88000 'NN' - SUMS TO 3.55000 GT NNN-DIST= 2.28744 The following is the structural data and input files. Please tell me how to solve the problem? Alpha-Fe2O3 Lattic spacegroup: R3c Lattic parameter: a=5.03590175 b=5.03590175 c=13.721253 alpha=belta=90, gama=120 Atomic position Fe: x=0.3 y=0 z=0.25 O: x=0 y=0 z=0.355 RMT Fe: 1.21 a.u. O: 1.07 a.u. The input files is listed here: a-Fe2O3.in1 WFFIL(WFPRI, SUPWF) 6.50 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.010 CONT 1 00.30 0.000 CONT 1 10.30 0.000 CONT 1 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -6.50 0.005 STOP 1 10.30 0.000 CONT 1 1 -3.97 0.005 STOP 1 20.30 0.010 CONT 1 K-VECTORS FROM UNIT:4 -9.8 2.5 154 emin/emax/nband #red a-Fe2O3.in2 TOT (TOT,FOR,QTL,EFG,FERMI) -9.8 264.0 0.50 0.05EMIN, NE, ESEPERMIN, ESEPER0 TETRA0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 15.00 GMAX NOFILEFILE/NOFILE write recprlist a-Fe2O3.in3 MSEC1 0.0 YES (BROYD/PRATT, extra charge (+1 for additional e), norm) 0.05mixing FACTOR for BROYD/PRATT scheme 1.00 1.00 PW and CLM-scaling factors 8 idum, HISTORY Ting Xiao College of Physical Science and Technology Huazhong Normal University Wuhan, P. R. China E-Mail: tingx at mails.ccnu.edu.cn Phone: +86 136-1860-7970 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110516/ba726285/attachment.htm
[Wien] Enthalpy of formation of chlorides
Dear Wien2k users, Has anybody done enthalpy of formation of double chlorides like Na2MgCl4? Anybody can suggest if GGA is good enough for these chlorides? How EVGGA is implemented in Wien2k? Any suggestions please ? Thanks Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110515/a6bb7598/attachment.htm
[Wien] Enthalpy of formation of chlorides
Thanks Gerhard,
I have calculated the total energy of a few chlorides. For example,
Na2MgCl4.
For the enthalpy of formation of Na2MgCl4 with respect to NaCl and MgCl2, I
did the total energy calculations for these compounds. All parameters like
RKmax and k-points were sufficient for self-consistency.
Still it is not matching with the exp. data. Do I have to use LDA (Option 5)
or what else is the solution?
Thanks Gerhard once again
Suddhasattwa
-Original Message-
From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Gerhard Fecher
Sent: Sunday, May 15, 2011 4:31 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Enthalpy of formation of chlorides
Note that the Engel-Vosko GGA is not designed for total energies but
optimized for exact exchange only,
so do not use it for optimization or any total energy related quantities.
the following EXC switches should be ralated to EV:
15 : Engel-Vosko 93 GGA exchange with Perdew-Wang 91 GGA
correlation term
25 : Engel-Vosko 93 GGA exchange with LSDA correlation term
26 : Engel-Vosko 93 GGA exchange potential \cite{EVo93} with
LSDA potential correlation
term combined with
Perdew-Wang 91 GGA exchange energy with Perdew-Wang 91 GGA correlation term.
Ciao
Gerhard
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
Von: wien-bounces at zeus.theochem.tuwien.ac.at
[wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Ghosh
SUDDHASATTWA [ssghosh at igcar.gov.in]
Gesendet: Sonntag, 15. Mai 2011 12:41
Bis: 'A Mailing list for WIEN2k users'
Betreff: [Wien] Enthalpy of formation of chlorides
Dear Wien2k users,
Has anybody done enthalpy of formation of double chlorides like Na2MgCl4?
Anybody can suggest if GGA is good enough for these chlorides? How EVGGA is
implemented in Wien2k?
Any suggestions please ?
Thanks
Suddhasattwa
___
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Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Problem with Volumen Optimization
Have you completed the optimize.job? Use W2weboptimize---Plot (ene vs volume) to see the plot Alternatively, use Grep ?e:ENE case___0.0.scf for getting energy for each percentage change in volume and use any plotter program _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Jose Alfredo Camargo Martinez Sent: Friday, May 06, 2011 4:01 AM To: Wien2K Subject: [Wien] Problem with Volumen Optimization Hi To calculate Volume Optimization, I follow the procedure set out in page 28 of the user guide, but I get no graphics. I use Wien2k_11. What is correct procedure? Thanks Jos? A. Camargo -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110506/8704a9f8/attachment.htm
[Wien] Enthalpy of formation of K2UCl5
Dear Wien2k users, I was working on K2UCl5 compound with space group 62. It has 32 atoms per primitive cell and is orthorhombic. I used the initso option for U. The enthalpy of formation is given by Enthalpy =ENE(K2UCl5)-(2/8)ENE(K)-(1/8)ENE(U)-(5/8)ENE(Cl) Or, Enthalpy =ENE(K2UCl5, with so)-(2/8)ENE(K)-(1/8)ENE(U,with so))-(5/16)ENE(Cl2) Since , the total energy of Cl2 cannot be directly implemented, I used the following Exp_Enthalpy of KCl=ENE(KCl)-(1/2)ENE(K)-(1/4)ENE(Cl2) Since the Exp_enthalpy of KCl is known, ENE(Cl2) was extracted. Rk_max was chosen as 8.00 for all ENE calculations with 1248 k-points for K2UCl5. A smooth variation of energy vs c/a was obtained. The enthalpy of formation was found to be -472.3 kJ/mol which essentially should be around -1200 kJ/mol seeing the trend in isostructural compounds. Can anybody suggest as to what the problem is? Is their any problem with the approach? Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110415/4bf9e908/attachment.htm
[Wien] Suggestions on Size of SuperCell for phonon Calculations
Dear Dr. Blaha, I did not understand the hint... SG -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha Sent: Tuesday, April 05, 2011 6:25 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Suggestions on Size of SuperCell for phonon Calculations When I see: partial forces . Now, when I do grep -e:FGL case_1.scf, I get the following :FGL054: 54.ATOM -0.14400 -34.52000 -0.24400 pa rtial forces -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Suggestions on Size of SuperCell for phonon Calculations
Thanks for the mail. My command is run_lapw -i 200 -cc 0.0001 -in1ef -fc 0.1 -p in the phonon script SG -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Vojtech Chlan Sent: Wednesday, April 06, 2011 5:17 PM To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Suggestions on Size of SuperCell for phonon Calculations Dear Suddhasattwa, since you want to get *total* forces, you should include criterium for the force convergence in your run_lapw script, e.g., -fc 1.0 (Which changes the switch in the 1st line of in2 file to FOR.) Otherwise you only get the partial forces. Regards, Vojtech Dne 6.4.2011 13:47, Ghosh SUDDHASATTWA napsal(a): Dear Dr. Blaha, I did not understand the hint... SG -Original Message- From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha Sent: Tuesday, April 05, 2011 6:25 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Suggestions on Size of SuperCell for phonon Calculations When I see: partial forces . Now, when I do grep -e:FGL case_1.scf, I get the following :FGL054: 54.ATOM -0.14400 -34.52000 -0.24400 pa rtial forces ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Size of Supercell, Interaction Range---Coordination Shell in Phonon
Dear Wien2k users,
I have been getting all negative dispersion curves for an orthorhombic
supercell (12 atom, 18 atom both, 24 atom)
Now I have taken a 3x2x1 supercell (36 atoms) {since the z lattice parameter
is 8.2 A)
Although, this question is not directly related to Wien2k, I request all
users who are doing phonon calculations
In phonon software, we carry out the following for the creation of the d45
file
1. Define the lattice parameters (optimized before by Wien2k) (I am
using Pnma_51 space group)
2. Define the number of displacive particles(non-equivalent atoms etc.)
3. Define the coordinates of the displacive particles
4. Then we have
a. Interaction Range--- Coordination Shell
b. Interaction Range--- Supercell Size (Restore symmetry or not, +/-
displacements or not etc.)
Now in (a), the default is 1. How do we choose this number. Does the d45
file change if we change this number
With Pnma as space group and three in-equivalent atoms, what should I put
for a 3x2x1 supercell
Thanks in advance
Suddhasattwa
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[Wien] Suggestions on PHONON Calculation 4
Dear Dr.Blaha, I am sorry I have posted this question before. I guess my querie may be inappropriate in the Wien2k mailing list. Still, first I would request Prof. Blaha to kindly give me permission and help me in sorting the issue in PHONON which actually is not a Wien2k problem. After I imported the case.dsy file ( forces convergence obtained with 0.005 mRy) in phonon software and incorporated the lattice parameters of the supercell and the number of atoms, I applied the translational and rotational invariances, I get the Do Report in PHONON. I get the plot of force constants and I subsequently get the phonon dispersion. I get some imaginary frequencies which I am not sure if it is because of the wrong choice of supercell size (12 atoms) or the force convergence (0.005 mRy/atom) Can you please help me in this regard? Can I send you the case.dsy for your perusal? Thank you Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110210/79985f3f/attachment.htm
[Wien] Suggestions on PHONON Calculation 4
Dear Dr.Blaha, Thank you That is exactly what I got when I plotted the force constants (far distance f.c. are still not converged) Thanks for the hint. I have now taken an 18 atom as well as 24 atom supercell. Let us see what happens _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha Sent: Thursday, February 10, 2011 6:30 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Suggestions on PHONON Calculation 4 If your supercell contains only 12 atoms ?? it is a very small supercell. Thus only on very few q-points the phonons will be correct, while using such a small cell the phonons on other q-points can be completely wrong. When you plot the force constants, you should see that the far distance f.c. are still not converged (small). No, I don't want you dsy file. When the sum of forces during analyse_phonon are small for every displacement, there is no problem with the WIEN2k calculations. Please read the phonon manual. It is clearly said there, that you need a sizable supercell! Am 10.02.2011 13:13, schrieb Ghosh SUDDHASATTWA: Dear Dr.Blaha, I am sorry I have posted this question before. I guess my querie may be inappropriate in the Wien2k mailing list. Still, first I would request Prof. Blaha to kindly give me permission and help me in sorting the issue in PHONON which actually is not a Wien2k problem. After I imported the case.dsy file ( forces convergence obtained with 0.005 mRy) in phonon software and incorporated the lattice parameters of the supercell and the number of atoms, I applied the translational and rotational invariances, I get the Do Report in PHONON. I get the plot of force constants and I subsequently get the phonon dispersion. I get some imaginary frequencies which I am not sure if it is because of the wrong choice of supercell size (12 atoms) or the force convergence (0.005 mRy/atom) Can you please help me in this regard? Can I send you the case.dsy for your perusal? Thank you Suddhasattwa ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien _ No virus found in this message. Checked by AVG - www.avg.com Version: 10.0.1170 / Virus Database: 1435/3433 - Release Date: 02/09/11 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110210/fb18df52/attachment.htm
[Wien] Suggestions on PHONON Calculations 3
Dear Prof. Blaha, I guess my querie may be inappropriate in the Wien2k mailing list. Still, first I would request Prof. Blaha to kindly give me permission and help me in sorting the issue in PHONON which actually is not a Wien2k problem. After I imported the case.dsy file ( forces convergence obtained with 0.01 mRy) in phonon software and incorporated the lattice parameters of the supercell and the number of atoms, I applied the translational and rotational invariances, I get the Do Report in PHONON. Then I am asked to restore symmetry and fit the frequencies and I get the following in PHONON First mark yes at restore symmetry. I am not sure at this point and I also do not get the force constants although there are no errors in the Do Report. The supercell is Pmma_51 with 12 atoms with 3 different inequivalent atoms. Can I send you the case.dsy file for your perusal. Thanks and regards Suddhasattwa Ghosh -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110202/d51de236/attachment.htm
[Wien] Identification of Non-Equivalent Atoms in Hellmann-Feynman Force File
Dear Prof. Blaha and Wien2k users, If the supercell in PHONON is generated with for example, Co and Nb with Co1, Co2 and Nb1 and Nb2 and is imported in Wien2k for the phonon calculations, the final H-F file actually does not show Co and Nb atoms but C and N. It may be changed in the editor to Co and Nb any way, but if it is kept as such, it gives the error Inconsistent names of atoms in H-F file The H-F file should show Co1, Co2 and Nb1 and Nb2. Can you please tell me what changes in the script we have to make for the generation of HF file in Wien2k? Thank you Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110128/e4957c62/attachment.htm
[Wien] Identification of Non-Equivalent Atoms in Hellmann-Feynman Force File
Dear Prof.Blaha, I beg your pardon. PHONON 4.30 does accept A1 and A2. I myself created a 2x1x1 supercell with different non-equivalent atoms. But the analyse_phonon_lapw does not generate the case.dat file showing A1 nor A2 but only A. I guess we only have to change the H-F file in the editor and import it in PHONON. Thank you and beg your pardon again _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha Sent: Friday, January 28, 2011 11:34 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Identification of Non-Equivalent Atoms in Hellmann-Feynman Force File The new version of PHONON supports names like Co1,... ; while previous versions (and the wien2phonon-interface) supported only a single letter (A, B, C,...) In the meantime just rename your atoms in PHONON to A,B,C again. The next release of WIEN2k will support the new feature of PHONON. Am 28.01.2011 03:42, schrieb Ghosh SUDDHASATTWA: Dear Prof. Blaha and Wien2k users, If the supercell in PHONON is generated with for example, Co and Nb with Co1, Co2 and Nb1 and Nb2 and is imported in Wien2k for the phonon calculations, the final H-F file actually does not show Co and Nb atoms but C and N. It may be changed in the editor to Co and Nb any way, but if it is kept as such, it gives the error Inconsistent names of atoms in H-F file The H-F file should show Co1, Co2 and Nb1 and Nb2. Can you please tell me what changes in the script we have to make for the generation of HF file in Wien2k? Thank you Suddhasattwa ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien _ No virus found in this message. Checked by AVG - www.avg.com Version: 10.0.1170 / Virus Database: 1435/3407 - Release Date: 01/27/11 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110128/76ea62b8/attachment.htm
[Wien] Suggestions on Hellmann-Feynman File: Forces (2)
Dear Wien2k users and Prof. Blaha, I repeated the calculation using -fc 0.03 and got the following result Sum of forces (should be zero) for case 1:0.11900. -0.0080 Sum of forces (should be zero) for case 2: -0.10800. -0.0090 Sum of forces (should be zero) for case 3: -0.00500.0300 -0.0050 Sum of forces (should be zero) for case 4: -0.0020 -0.0240 -0.0030 Sum of forces (should be zero) for case 5:0.00200.0.0790 Sum of forces (should be zero) for case 6:0.01400. -0.0970 Sum of forces (should be zero) for case 7: -0.00500.0.0180 Sum of forces (should be zero) for case 8:0.01200. -0.0080 Sum of forces (should be zero) for case 9: -0.0010 -0.0140 -0.0080 Sum of forces (should be zero) for case 10: -0.0060 -0.0020 -0.0020 Sum of forces (should be zero) for case 11:0.0.0.0250 Sum of forces (should be zero) for case 12:0.00200. -0.0210 Sum of forces (should be zero) for case 13: -0.11000. -0.0050 Sum of forces (should be zero) for case 14:0.10700.0.0050 Sum of forces (should be zero) for case 15:0.0080 -0.02500.0030 Sum of forces (should be zero) for case 16:0.0.02600.0050 Sum of forces (should be zero) for case 17:0.00500. -0.1250 Sum of forces (should be zero) for case 18: -0.00400.0.1110 Sum of forces of all displacements:0.51000.12100.5370 The case.dat file shows the following ! Phonon-file by phonon2wien2k from AB2_PHONON.d45 ! :RKM : MATRIX SIZE 872LOs: 184 RKM= 7.00 WEIGHT= 4.00 PGR: ! :KPT : NUMBER OF K-POINTS: 1188 9.997193 0.00 0.00 0.00 3.068478 0.00 0.00 0.00 8.830979 0.375 0.000 0.250 0.0030010 0.000 0.000 1 A 0.875 0.000 0.250 0.73900. -2.4070 2 A 0.375 0.000 0.250 -8.38200. -2.3540 3 A 0.625 0.000 0.750 0.09800.2.6420 4 A 0.125 0.000 0.750 0.11200.2.1900 5 A 0.875 0.500 0.583 0.01900. 19.1500 6 A 0.375 0.500 0.583 0.48700. 19.1400 7 A 0.625 0.500 0.417 1.54500. -18.1250 8 A 0.125 0.500 0.417 1.41100. -20.0530 9 B 0.625 0.500 0.083 1.95500. -32.9730 10 B 0.125 0.500 0.083 1.78700. -30.8230 11 B 0.875 0.500 0.917 0.36700. 31.8020 12 B 0.375 0.500 0.917 -0.01900. 31.8030 Please note that the z-component (last column) has a significant force. Can anybody suggest on how to attack this issue? The supercell taken was 2x1x1 RMT=2.50 for all atoms was taken. Thanks and regards Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110125/b5a58b1e/attachment.htm
[Wien] How to get WIEN2PHON code?
Please visit the website http://www.homepages.ucl.ac.uk/~ucfbdxa/phon/ _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Kiseok Chang Sent: Tuesday, January 25, 2011 2:09 AM To: wien at zeus.theochem.tuwien.ac.at Subject: [Wien] How to get WIEN2PHON code? Dear WIEN2K users, I am trying to fine WIEN2PHON code, but I can not find that code in WIEN2K website and PHON homepage. The link for the WIEN2PHON code in those websites has a problem. Could you please tell me how I can get WIEN2PHON code? Thanks, Kiseok _ No virus found in this message. Checked by AVG - www.avg.com Version: 10.0.1170 / Virus Database: 1435/3401 - Release Date: 01/24/11 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110125/0bdd33b3/attachment.htm
[Wien] Suggestions on the Hellmann-Feynman Force File : analyse_phonon_lapw
Dear Wien2k users, I have carried out the phonon calculations on AB2 system and after analyse_phonon_lapw, I get the following Sum of forces (should be zero) for case 1:0.11400.0. Sum of forces (should be zero) for case 2: -0.10000. -0.0160 Sum of forces (should be zero) for case 3:0.00100.0390 -0.0030 Sum of forces (should be zero) for case 4:0.0010 -0.0270 -0.0080 Sum of forces (should be zero) for case 5:0.00600.0.0810 Sum of forces (should be zero) for case 6:0.01200. -0.1070 Sum of forces (should be zero) for case 7: -0.01200.0.0070 Sum of forces (should be zero) for case 8:0.01400. -0.0060 Sum of forces (should be zero) for case 9:0.0040 -0.01600.0050 Sum of forces (should be zero) for case 10:0.0090 -0.0060 -0.0100 Sum of forces (should be zero) for case 11:0.01000.0.0260 Sum of forces (should be zero) for case 12:0.00600. -0.0230 Sum of forces (should be zero) for case 13: -0.10000.0.0010 Sum of forces (should be zero) for case 14:0.10500.0.0110 Sum of forces (should be zero) for case 15:0.0060 -0.01800.0100 Sum of forces (should be zero) for case 16: -0.00100.0310 -0.0070 Sum of forces (should be zero) for case 17:0.00200. -0.1310 Sum of forces (should be zero) for case 18: -0.00600.0.1320 Sum of forces of all displacements:0.50900.13700.5840 displacements 1 and 2 can be symmetrized The following forces differ by more than 20 %: atom 3 0.093 0.000 2.645 3-0.094 0.000 2.193 displacements 3 and 4 can be symmetrized The following forces differ by more than 20 %: displacements 5 and 6 can be symmetrized The following forces differ by more than 20 %: atom 2-0.012 0.000-9.745 2-0.014 0.000 5.051 atom 3 0.231 0.000 3.018 3-0.195 0.000 1.870 atom 4-0.206 0.000 3.023 4 0.224 0.000 1.867 displacements 7 and 8 can be symmetrized The following forces differ by more than 20 %: atom 3 1.531 0.000 3.489 3-1.356 0.000 1.401 displacements 9 and 10 can be symmetrized The following forces differ by more than 20 %: displacements 11 and 12 can be symmetrized The following forces differ by more than 20 %: atom 3 1.005 0.000 3.046 3-0.942 0.000 1.807 atom 4-0.974 0.000 3.041 4 0.964 0.000 1.799 displacements 13 and 14 can be symmetrized The following forces differ by more than 20 %: atom 1 1.719 0.000-3.421 1-1.894 0.000-1.350 atom 12 0.719 0.00031.755 12-0.516 0.00031.834 displacements 15 and 16 can be symmetrized The following forces differ by more than 20 %: displacements 17 and 18 can be symmetrized The following forces differ by more than 20 %: atom 4 0.018 0.000 4.296 4 0.013 0.000 0.301 atom 10 0.000 0.000 -37.751 10 0.000 0.000 -25.822 Sum of forces of all symm.displ: 0.0.0. I need the suggestion on if the forces are ok ( The command in run_phonon was run_lapw -I -i 200 -cc 0.0001 -in1ef -p -fc 0.1) Or it requires still more accurate forces (with fc 0.01 or lesser) Thanks Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110120/b0ff2fc8/attachment.htm
[Wien] Suggestions on the Hellmann-Feynman Force File: analyse_phonon_lapw
Dear Dr.Blaha, Thank you very much for the detailed reply. The number of k-points was 1188 in the IBZ with RKmax=7.00; number of atoms being 12 with RMT=2.50 I plan for increasing the RKmax to 8.00 and also running the scf with fc 0.05 as you suggested with number of atoms to 18. Thank you SG _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha Sent: Thursday, January 20, 2011 1:33 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Suggestions on the Hellmann-Feynman Force File: analyse_phonon_lapw In principle the sum of forces should be exactly zero, in practice they never are. This can be: lack of scf convergence, or too small RKmax, or K-points, or numerics (spheres,) Your forces look reasonable, but: Test your results: a) Calculate phonons with these forces. b) continue the scf (eg. -fc 0.05) and recalculate phonons. How much did they differ ? c) increase (of if already large, decrease) RKMAX and check how much phonons change. d) increase/decrease k-mesh --- how do phonons change. Am 20.01.2011 07:36, schrieb Ghosh SUDDHASATTWA: Dear Wien2k users, I have carried out the phonon calculations on AB2 system and after analyse_phonon_lapw, I get the following Sum of forces (should be zero) for case 1: 0.1140 0. 0. Sum of forces (should be zero) for case 2: -0.1000 0. -0.0160 Sum of forces (should be zero) for case 3: 0.0010 0.0390 -0.0030 Sum of forces (should be zero) for case 4: 0.0010 -0.0270 -0.0080 Sum of forces (should be zero) for case 5: 0.0060 0. 0.0810 Sum of forces (should be zero) for case 6: 0.0120 0. -0.1070 Sum of forces (should be zero) for case 7: -0.0120 0. 0.0070 Sum of forces (should be zero) for case 8: 0.0140 0. -0.0060 Sum of forces (should be zero) for case 9: 0.0040 -0.0160 0.0050 Sum of forces (should be zero) for case 10: 0.0090 -0.0060 -0.0100 Sum of forces (should be zero) for case 11: 0.0100 0. 0.0260 Sum of forces (should be zero) for case 12: 0.0060 0. -0.0230 Sum of forces (should be zero) for case 13: -0.1000 0. 0.0010 Sum of forces (should be zero) for case 14: 0.1050 0. 0.0110 Sum of forces (should be zero) for case 15: 0.0060 -0.0180 0.0100 Sum of forces (should be zero) for case 16: -0.0010 0.0310 -0.0070 Sum of forces (should be zero) for case 17: 0.0020 0. -0.1310 Sum of forces (should be zero) for case 18: -0.0060 0. 0.1320 Sum of forces of all displacements: 0.5090 0.1370 0.5840 displacements 1 and 2 can be symmetrized The following forces differ by more than 20 %: atom 3 0.093 0.000 2.645 3 -0.094 0.000 2.193 displacements 3 and 4 can be symmetrized The following forces differ by more than 20 %: displacements 5 and 6 can be symmetrized The following forces differ by more than 20 %: atom 2 -0.012 0.000 -9.745 2 -0.014 0.000 5.051 atom 3 0.231 0.000 3.018 3 -0.195 0.000 1.870 atom 4 -0.206 0.000 3.023 4 0.224 0.000 1.867 displacements 7 and 8 can be symmetrized The following forces differ by more than 20 %: atom 3 1.531 0.000 3.489 3 -1.356 0.000 1.401 displacements 9 and 10 can be symmetrized The following forces differ by more than 20 %: displacements 11 and 12 can be symmetrized The following forces differ by more than 20 %: atom 3 1.005 0.000 3.046 3 -0.942 0.000 1.807 atom 4 -0.974 0.000 3.041 4 0.964 0.000 1.799 displacements 13 and 14 can be symmetrized The following forces differ by more than 20 %: atom 1 1.719 0.000 -3.421 1 -1.894 0.000 -1.350 atom 12 0.719 0.000 31.755 12 -0.516 0.000 31.834 displacements 15 and 16 can be symmetrized The following forces differ by more than 20 %: displacements 17 and 18 can be symmetrized The following forces differ by more than 20 %: atom 4 0.018 0.000 4.296 4 0.013 0.000 0.301 atom 10 0.000 0.000 -37.751 10 0.000 0.000 -25.822 Sum of forces of all symm.displ: 0. 0. 0. I need the suggestion on if the forces are ok ( The command in run_phonon was run_lapw -I -i 200 -cc 0.0001 -in1ef -p -fc 0.1) Or it requires still more accurate forces (with fc 0.01 or lesser) Thanks Suddhasattwa ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] PHONON calculation
Do not accept the new structure file. It is also mentioned in the UG that ...sgroup might change the unit cell and then the collection of forces into the original supercell is not possible _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of puday at iitk.ac.in Sent: Tuesday, January 11, 2011 12:19 PM To: Wien at zeus.theochem.tuwien.ac.at Subject: [Wien] PHONON calculation Dear Prof Blaha and WIEN user, I am doing PHONON calculation of AlNi as given example in the manual.I am making the supercell 2x2x2(16 atoms) of this cubic symmetry using phonon and I get a file *.d45 and this file I am using the input structure file in WIEN2K. Now I am running init_phonon_lapw I am putting nn=2 and this warning is coming. ATOM 16 Ni ATOM 8 Al RMT( 16)=2.28000 AND RMT( 8)=2.02000 SUMS TO 4.3 LT. NN-DIST= 4.70099 WARNING: Mult 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: Mult 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: Mult 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: Mult 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: Mult 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: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file FORTRAN STOP NN created a new CASE.STRUCT_NN FILE 0.021u 0.001s 0:01.22 1.6% 0+0k 0+0io 0pf+0w - check in case_1.outputnn for overlapping spheres, coordination and nearest neighbor distances - DO YOU WANT TO USE THE NEW case_1.struct_nn file (y/n) If I accept this new structure file and new space group 99 (P 4 m m) then the program is running but while calculating Hellmann-Feynman forces and dispersion curve I am not getting same as given in the example. Forces and Dispersion curve going into negative!! One thing is written in the WIEN2K user manual I am putting that line here. Please use mainly nn to reduce equivalent atoms. sgroup might change the unitcell and than the collection of forces into the original supercell is not possible (or quite difficult). I don't understand these lines. Any help will be highly appreciated. Regards, Uday Dept.of Physics Indian Institute of Technology, Kanpur ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien _ No virus found in this message. Checked by AVG - www.avg.com Version: 10.0.1170 / Virus Database: 1435/3372 - Release Date: 01/10/11 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110111/8970ed36/attachment.htm
[Wien] Problems in phonon calculations (4)
Dear Prof. Blaha, Thank you very much for the detailed reply I had taken a 48 atom supercell with Pnma as space group in the phonon calculations I had used a about 1400 k-points in the IBZ with rkmax 7.00 However, I had used rkmax of 8.00 when I optimized the lattice parameters. After it took more than 40 hours to complete lapw1, I used a 12 atom supercell and completed case_1. I need some help here. I copy here the case_1.scf TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 7.217 -7.180 0.732 0.000 pa rtial forces :FOR002: 2.ATOM 11.249 -7.074 -8.746 0.000 pa rtial forces :FOR003: 3.ATOM 7.417 7.416 0.109 0.000 pa rtial forces :FOR004: 4.ATOM 6.958 6.957 0.120 0.000 pa rtial forces :FOR005: 5.ATOM 14.967 14.967 0.080 0.000 pa rtial forces :FOR006: 6.ATOM 14.973 14.959 0.654 0.000 pa rtial forces :FOR007: 7.ATOM 14.113-14.028 1.543 0.000 pa rtial forces :FOR008: 8.ATOM 15.810-15.749 1.386 0.000 pa rtial forces :FOR009: 9.ATOM 83.030 82.549 8.927 0.000 pa rtial forces :FOR010: 10.ATOM 95.213 94.803 8.826 0.000 pa rtial forces :FOR011: 11.ATOM 88.802-88.782 1.906 0.000 pa rtial forces :FOR012: 12.ATOM 88.672-88.672 -0.236 0.000 pa rtial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.73200 0.0 -7.18000 pa rtial forces :FGL002: 2.ATOM-8.74600 0.0 -7.07400 pa rtial forces :FGL003: 3.ATOM 0.10900 0.0 7.41600 pa rtial forces :FGL004: 4.ATOM 0.12000 0.0 6.95700 pa rtial forces :FGL005: 5.ATOM 0.08000 0.0 14.96700 pa rtial forces :FGL006: 6.ATOM 0.65400 0.0 14.95900 pa rtial forces :FGL007: 7.ATOM 1.54300 0.0 -14.02800 pa rtial forces :FGL008: 8.ATOM 1.38600 0.0 -15.74900 pa rtial forces :FGL009: 9.ATOM 8.92700 0.0 82.54900 pa rtial forces :FGL010: 10.ATOM 8.82600 0.0 94.80300 pa rtial forces :FGL011: 11.ATOM 1.90600 0.0 -88.78200 pa rtial forces :FGL012: 12.ATOM-0.23600 0.0 -88.67200 pa rtial forces May I kindly request you to suggest on the forces. Is it ok or do I have to change -fc 0.1 to -fc 0.01? Thank you Suddhasattwa _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha Sent: Saturday, January 08, 2011 7:18 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problems in phonon calculations (3) You need to understand what you are doing: I guess you submit your job in a directory AB2_phonon. The job creates a .machines file in THIS directory (look at it with some editor and verify that it looks as expected (with 24 lines)). Now understand the run_phonon job file. Inside the loop over all 18 cases it has a: cd case_$i and inside this directory it makes a run_lapw ... So change into case_1 and examine the .machines file. It will of course NOT show the 24 lines, but is some dummy-default .machines file with just 2 lines. so before the cd case_$i insert a line: cp .machines case_$i into the run_phonon job. PS: If your job is still running, you can also do this manually on the commandline (for all case_1 ... case_18) and the proper .machines file will be used for all new iterations. PPS: If I look into your cpu-time (more than 40 h !! for lapw1) I doubt that you want to wait until this job has finished (even on 24 cpus). How large is your supercell - this determines how you can reduce the k-mesh! PPS: You should learn on small examples how to make meaningful calculations. You must examine for YOUR system (nobody can help you here) and your properties, what a good RKMAX or k-mesh is. In other words: caclculate phonons with a low RKMAX and few k-points, and increase the parameters until the frequencies did not change significantly anymore. Am 08.01.2011 07:42, schrieb Ghosh SUDDHASATTWA: Dear Wien2k users, and Prof. Blaha, Can you please help me out in the following querie. As suggested earlier, I had initialized my phonon calculations with 48 atoms per lattice. I created and initialized case_1 My phonon job file is #!/bin/csh -f # set file=AB2_phonon # foreach i ( \ 1 \ 17 \ 18 \ ) cd case_$i echo running case_$i
[Wien] Problems in phonon calculations (3)
Dear Wien2k users, and Prof. Blaha,
Can you please help me out in the following querie. As suggested earlier, I
had initialized my phonon calculations with 48 atoms per lattice.
I created and initialized case_1
My phonon job file is
#!/bin/csh -f
#
set file=AB2_phonon
#
foreach i ( \
1 \
2 \
3 \
4 \
5 \
6 \
7 \
8 \
9 \
10 \
11 \
12 \
13 \
14 \
15 \
16 \
17 \
18 \
)
cd case_$i
echo running case_$i
#
# select other options if necessary
run_lapw -I -i 200 -cc 0.0001 -in1ef -p -fc 0.1
#
# select other save-name if necessary
save_lapw case_${i}_gga_rkm7.00_3000k
cd ..
end
I submitted the job by qsub -pe kpoint 24 kpoint.sh
My machine file is
1:ibnx70
1:ibnx70
1:ibnx70
1:ibnx81
1:ibnx81
1:ibnx81
1:ibnx81
1:ibnx81
1:ibnx79
1:ibnx79
1:ibnx79
1:ibnx65
1:ibnx65
1:ibnx60
1:ibnx60
1:ibnx60
1:ibnx60
1:ibnx60
1:ibnx60
1:ibnx60
1:ibnx60
1:ibnx96
1:ibnx96
1:ibnx96
granularity:1
extrafine:1
For the last three days, the queuing shows the job is running
Surprisingly, there is no running mode in w2web.
I checked the case_1 directory
case_1.dayfile shows (surprisingly)
Calculating case_1 in
/group5/cg/sghosh/WIEN2k/lapw/phonon/UZr2_phonon/case_1
on nx70.igcar.gov.in with PID 10356
start (Thu Jan 6 19:11:06 IST 2011) with lapw0 (-in1ef/99 to go)
cycle 1 (Thu Jan 6 19:11:06 IST 2011) (-in1ef/99 to go)
lapw0 -p(19:11:06) starting parallel lapw0 at Thu Jan 6 19:11:06
IST 20
11
.machine0 : processors
running lapw0 in single mode
177.410u 5.691s 3:11.36 95.6% 0+0k 0+0io 17pf+0w
lapw1 -c -p(19:14:17) starting parallel lapw1 at Thu Jan 6
19:14:1
8 IST 2011
- starting parallel LAPW1 jobs at Thu Jan 6 19:14:19 IST 2011
running LAPW1 in parallel mode (using .machines)
2 number_of_parallel_jobs
localhost(672) 90833.210u 359.642s 1+01:28:03.65 99.46% 0+0k 0+0io
0pf
+0w
105493.144u 437.929s 1+13:49:58.03 77.78% 0+0k 0+0io 0pf+0w
120959.238u 433.725s 1+09:50:20.14 99.65% 0+0k 0+0io 0pf+0w
localhost(672) 90579.555u 334.655s 1+01:22:25.95 99.53% 0+0k 0+0io
0pf
+0w
105170.999u 500.369s 1+13:44:24.32 77.78% 0+0k 0+0io 0pf+0w
120363.259u 426.543s 1+09:40:41.44 99.63% 0+0k 0+0io 0pf+0w
Summary of lapw1para:
localhost k=1344 user=181413 wallclock=170
73.491u 124.896s 33:50:25.33 0.1% 0+0k 0+0io 0pf+0w
lapw2 -c -p(05:04:43) running LAPW2 in parallel mode
[1] 4250
[2] 4292
That is 2 number of parallel jobs. I thought it should be 24
Can you please why is this happening?
Thank you
Suddhasattwa
SUDDHASATTWA GHOSH
Scientific Officer (D)
Pyrochemical Process Studies Section
Fuel Chemistry Division
Chemistry Group
Indira Gandhi Centre for Atomic Research
Kalpakkam
Tamilnadu
603102
India
Phone: 91-44-27480500 (Ext:24283)
Fax: 91-44-27480065
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[Wien] Error while running run_phonon
Dear Dr.Blaha,
Can you please suggest any thing to the following problem on running phonon
in Wien2k. With regard to my previous mail, I sorted out all the problems.
The received the following error initially
forrtl: severe (64): input conversion error, unit 8, file
/group5/cg/sghosh/WIEN
2k/lapw/phonon/UZr2_phonon/case_18/case_18.clmsum
Image PCRoutineLineSource
lapw0 005159B2 Unknown Unknown Unknown
lapw0 00514944 Unknown Unknown Unknown
lapw0 004CBE96 Unknown Unknown Unknown
lapw0 00495FEF Unknown Unknown Unknown
lapw0 004958CC Unknown Unknown Unknown
lapw0 004AFECE Unknown Unknown Unknown
lapw0 004AD519 Unknown Unknown Unknown
lapw0 00432661 MAIN__428 lapw0.F
lapw0 00403782 Unknown Unknown Unknown
libc.so.6 00347EC1D8A4 Unknown Unknown Unknown
lapw0 004036A9 Unknown Unknown Unknown
stop error
Then I revisited my initialization. I had done the following
Init_lapw with run_lapw- cc 0.0001 -ec 0.1 -in1ef -i 200 -p
Then I had done initso_lapw with run_lapw -cc 0.0001 -ec 0.01 -so -i 200
-p
Then I assume that my spin orbit initialization might have created this
problem. So I created a new directory and did the same initialization again
but only with init_lapw
With
Run_lapw -cc 0.1 -ec 0.1 -in1ef -i 200 -p
I initialized phonon
Now my phonon job file looks like
#!/bin/csh -f
#
set file=AB3_PHONON
#
foreach i ( \
1 \
2 \
3 \
4 \
5 \
6 \
7 \
8 \
9 \
10 \
11 \
12 \
13 \
14 \
15 \
16 \
17 \
18 \
)
cd case_$i
echo running case_$i
#
# select other options if necessary
run_lapw -I -i 200 -in1ef -cc 0.0001 -p -fc 0.1
#
# select other save-name if necessary
save_lapw case_${i}_lda_rkm_k
cd ..
end
I checked the case_1.dayfile and it gives
[sghosh at nx0 case_1]$ cat case_1.dayfile
Calculating case_1 in /group5/cg/sghosh/WIEN2k/lapw/phonon/AB3_PHONON/case_1
on nx65.igcar.gov.in with PID 22002no case_1.clmsum(_old) file found, which
is n
ecessary for lapw0 !
stop error
[sghosh at nx0 case_1]$
Can you please suggest what the problem is?
Thank you
Suddhasattwa
_
From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Ghosh
SUDDHASATTWA
Sent: Tuesday, January 04, 2011 2:12 PM
To: 'A Mailing list for WIEN2k users'
Subject: [Wien] Error while running run_phonon
Dear Dr.Blaha,
I changed the run_phonon job file as per your suggestions which is shown
below
#!/bin/csh -f
#
set file=UZr2_phonon
#
foreach i ( 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 )
cd case_$i
echo running case_$i
#
# select other options if necessary
run_lapw -I -i 40 -cc 0.0001 -fc 0.1 -p
#
# select other save-name if necessary
save_lapw case_${i}_gga_rkm8.00_12000k
cd ..
end
However, this is the output which I got
stop error
Fallback to compatibility mode with old save_lapw
broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct
files s
aved under case_17_gga_rkm8.00_12000k
running case_18
forrtl: severe (64): input conversion error, unit 8, file
/group5/cg/sghosh/WIEN
2k/lapw/phonon/UZr2_phonon/case_18/case_18.clmsum
Image PCRoutineLineSource
lapw0 005159B2 Unknown Unknown Unknown
lapw0 00514944 Unknown Unknown Unknown
lapw0 004CBE96 Unknown Unknown Unknown
lapw0 00495FEF Unknown Unknown Unknown
lapw0 004958CC Unknown Unknown Unknown
lapw0 004AFECE Unknown Unknown Unknown
lapw0 004AD519 Unknown Unknown Unknown
lapw0 00432661 MAIN__428 lapw0.F
lapw0 00403782 Unknown Unknown Unknown
libc.so.6 00347EC1D8A4 Unknown Unknown Unknown
lapw0 004036A9 Unknown Unknown Unknown
stop error
Fallback to compatibility mode with old save_lapw
broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct
files s
aved under case_18_gga_rkm8.00_12000k
It possibly suggests a typo error (I am not sure, just
[Wien] Error while running run_phonon PROBLEM SOLVED
Dear Wien2k users,
The problem which I had asked in the mailing list is solved!!
I have but a simple querie Dr. Blaha and users,
The case_1 directory is generated and lists all the files
But there is no case_1.in1 file
Can anybody tell me why it does not generate the case_1.in1 ?
Sorry for this simple querie !!!
Thanks again
_
From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Ghosh
SUDDHASATTWA
Sent: Thursday, January 06, 2011 8:29 AM
To: 'A Mailing list for WIEN2k users'
Subject: Re: [Wien] Error while running run_phonon
Dear Dr.Blaha,
Can you please suggest any thing to the following problem on running phonon
in Wien2k. With regard to my previous mail, I sorted out all the problems.
The received the following error initially
forrtl: severe (64): input conversion error, unit 8, file
/group5/cg/sghosh/WIEN
2k/lapw/phonon/UZr2_phonon/case_18/case_18.clmsum
Image PCRoutineLineSource
lapw0 005159B2 Unknown Unknown Unknown
lapw0 00514944 Unknown Unknown Unknown
lapw0 004CBE96 Unknown Unknown Unknown
lapw0 00495FEF Unknown Unknown Unknown
lapw0 004958CC Unknown Unknown Unknown
lapw0 004AFECE Unknown Unknown Unknown
lapw0 004AD519 Unknown Unknown Unknown
lapw0 00432661 MAIN__428 lapw0.F
lapw0 00403782 Unknown Unknown Unknown
libc.so.6 00347EC1D8A4 Unknown Unknown Unknown
lapw0 004036A9 Unknown Unknown Unknown
stop error
Then I revisited my initialization. I had done the following
Init_lapw with run_lapw- cc 0.0001 -ec 0.1 -in1ef -i 200 -p
Then I had done initso_lapw with run_lapw -cc 0.0001 -ec 0.01 -so -i 200
-p
Then I assume that my spin orbit initialization might have created this
problem. So I created a new directory and did the same initialization again
but only with init_lapw
With
Run_lapw -cc 0.1 -ec 0.1 -in1ef -i 200 -p
I initialized phonon
Now my phonon job file looks like
#!/bin/csh -f
#
set file=AB3_PHONON
#
foreach i ( \
1 \
2 \
3 \
4 \
5 \
6 \
7 \
8 \
9 \
10 \
11 \
12 \
13 \
14 \
15 \
16 \
17 \
18 \
)
cd case_$i
echo running case_$i
#
# select other options if necessary
run_lapw -I -i 200 -in1ef -cc 0.0001 -p -fc 0.1
#
# select other save-name if necessary
save_lapw case_${i}_lda_rkm_k
cd ..
end
I checked the case_1.dayfile and it gives
[sghosh at nx0 case_1]$ cat case_1.dayfile
Calculating case_1 in /group5/cg/sghosh/WIEN2k/lapw/phonon/AB3_PHONON/case_1
on nx65.igcar.gov.in with PID 22002no case_1.clmsum(_old) file found, which
is n
ecessary for lapw0 !
stop error
[sghosh at nx0 case_1]$
Can you please suggest what the problem is?
Thank you
Suddhasattwa
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[Wien] Changing RKmax 7.00 to 8.00 during phonon calculations
Dear Wien2k users, Each case_XX directory creates case_XX.in1c which shows rkmax with default of 7.00 I had initially optimized the lattice parameters with case.in1 having 8.00 as rkmax So, I have a trivial querie Do we have to manually change the rkmax from 7.00 to 8.00 in each case_XX.in1c -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110106/0b09f954/attachment.htm
[Wien] Problem in run_phonon script
Dear Gerhard,
I had to wait for my turn in the queuing job submission to check if the same
error comes
My job file now looks like (as per your suggestion)
#!/bin/csh -f
#
set file=ABr2_phonon
#
foreach i ( \
1 \
2 \
3 \
4 \
5 \
6 \
7 \
8 \
9 \
10 \
11 \
12 \
13 \
14 \
15 \
16 \
17 \
18 \
)
cd case_$i
echo running case_$i
#
# select other options if necessary
run_lapw -I -i 200 -cc 0.0001 -fc 0.1 -p
#
# select other save-name if necessary
save_lapw case_${i}_gga_rkm8.00_12000k
cd ..
end
Surprisingly, the same error comes
I am pasting the script file which was generated
Wien2k Machine file TMPDIR/machines
1:ibnx79 1:ibnx79 1:ibnx79 1:ibnx79 1:ibnx107 1:ibnx107 1:ibnx107 1:ibnx107
1:ib
nx107 1:ibnx107 1:ibnx107 1:ibnx107 1:ibnx63 1:ibnx63 1:ibnx63 1:ibnx20
granular
ity:1 extrafine:1
Too many ('s.
This time as well, it is ( rather than /
Thanks wand waiting for your suggestions
Suddhasattwa
_
From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Gerhard Fecher
Sent: Monday, January 03, 2011 1:13 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Problem in run_phonon script
The error message is just wrong it is Too many \'s and not Too many ('s.
The problem is in the run_phonon job file
for some reason the template creates \\ instead of \
replace:
foreach i ( \\
1 \\
2 \\
etc.
by:
foreach i ( \
1 \
2 \
etc
Ciao
Gerhard
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
Von: wien-bounces at zeus.theochem.tuwien.ac.at
[wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Ghosh
SUDDHASATTWA [ssghosh at igcar.gov.in]
Gesendet: Montag, 3. Januar 2011 08:29
Bis: 'A Mailing list for WIEN2k users'
Betreff: [Wien] Problem in run_phonon script
Dear Dr. Blaha,
I am running k point parallel in Wien2k using the following job script
#!/bin/bash
#
#$ -cwd
#$ -j y
#$ -S /bin/bash
#$ -V
# RJ: Script to run Wien2k-kpoint parallel job thru SGE
# Use kpoint PE
#hc=`cat $PE_HOSTFILE`
#echo -
#echo Contents of $PE_HOSTFILE :
#echo $hc
#echo -
#echo Hostname:
#hostname
#echo No. of Slots
#echo $NSLOTS
echo Wien2k Machine file TMPDIR/machines
mf=`cat $TMPDIR/machines.wien2k-kpoint`
echo $mf
cp $TMPDIR/machines.wien2k-kpoint .machines
# RJ: command for kpoint parallel run
run_phonon
The script works very well (some 50-80 jobs have been completed) when I use
#!/bin/bash
#
#$ -cwd
#$ -j y
#$ -S /bin/bash
#$ -V
# RJ: Script to run Wien2k-kpoint parallel job thru SGE
# Use kpoint PE
#hc=`cat $PE_HOSTFILE`
#echo -
#echo Contents of $PE_HOSTFILE :
#echo $hc
#echo -
#echo Hostname:
#hostname
#echo No. of Slots
#echo $NSLOTS
echo Wien2k Machine file TMPDIR/machines
mf=`cat $TMPDIR/machines.wien2k-kpoint`
echo $mf
cp $TMPDIR/machines.wien2k-kpoint .machines
# RJ: command for kpoint parallel run
Run_lapw -cc 0.0001 -ec 0.0001 -in1ef -p
The job is submitted by
qsub -pe kpoint 6 kpoint.sh
Where kpoint.sh is the job script file
When I replace wih run_phonon, the job is submitted but suddenly
disappears!!
I checked the script files and noted the following
Wien2k machine file TMPDIR/machines
1:ibnx79 1:ibnx79 1:ibnx79 1:ibnx79 1:ibnx79 1:ibnx79 1:ibnx79 granularity:1
extrafine:1
Too many ('s.
Can any body tell me what is the issue here?
There are no issues with the script file as I have been using this for quite
some time
Suddhasattwa
___
Wien mailing list
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_
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[Wien] Problem in run_phonon script
Dear Dr.Blaha,
Thank you very much for the kind reply.
However, I rewrote the phonon script again in the vi editor and it worked
!!
So the problem is solved..
But
Another problem came..
This is the output I got ( I am pasting a part of it)
stop error
Fallback to compatibility mode with old save_lapw
broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct
files s
aved under case_16_gga_rkm8.00_12000k
running case_17
forrtl: severe (64): input conversion error, unit 8, file
/group5/cg/sghosh/WIEN
2k/lapw/phonon/UZr2_phonon/case_17/case_17.clmsum
Image PCRoutineLineSource
lapw0 005159B2 Unknown Unknown Unknown
lapw0 00514944 Unknown Unknown Unknown
lapw0 004CBE96 Unknown Unknown Unknown
lapw0 00495FEF Unknown Unknown Unknown
lapw0 004958CC Unknown Unknown Unknown
lapw0 004AFECE Unknown Unknown Unknown
lapw0 004AD519 Unknown Unknown Unknown
lapw0 00432661 MAIN__428 lapw0.F
lapw0 00403782 Unknown Unknown Unknown
libc.so.6 00362E01D8A4 Unknown Unknown Unknown
lapw0 004036A9 Unknown Unknown Unknown
stop error
Fallback to compatibility mode with old save_lapw
broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct
files s
aved under case_17_gga_rkm8.00_12000k
running case_18
forrtl: severe (64): input conversion error, unit 8, file
/group5/cg/sghosh/WIEN
2k/lapw/phonon/UZr2_phonon/case_18/case_18.clmsum
Can you please tell me what the issue is?
I have optimized this case before a number of times before..i never came
across this problem.
_
From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
Sent: Tuesday, January 04, 2011 12:25 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Problem in run_phonon script
You are listing a file named machines, it should be .machines
And I don't think your .machines file is correct (except when the
missing linebreaks are only in the email; each 1:ibnxXX should be in an
extra line!
Change the foreach line to:
foreach ( 1 2 3 4 .. 18 )
foreach i ( \
1 \
2 \
3 \
4 \
5 \
6 \
7 \
8 \
9 \
10 \
11 \
12 \
13 \
14 \
15 \
16 \
17 \
18 \
)
cd case_$i
echo running case_$i
#
# select other options if necessary
run_lapw -I -i 200 -cc 0.0001 -fc 0.1 -p
#
# select other save-name if necessary
save_lapw case_${i}_gga_rkm8.00_12000k
cd ..
end
Surprisingly, the same error comes
I am pasting the script file which was generated
Wien2k Machine file TMPDIR/machines
1:ibnx79 1:ibnx79 1:ibnx79 1:ibnx79 1:ibnx107 1:ibnx107 1:ibnx107
1:ibnx107 1:ib
nx107 1:ibnx107 1:ibnx107 1:ibnx107 1:ibnx63 1:ibnx63 1:ibnx63 1:ibnx20
granular
ity:1 extrafine:1
Too many ('s.
This time as well, it is ( rather than /
Thanks wand waiting for your suggestions
Suddhasattwa
*From:*wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *Gerhard
Fecher
*Sent:* Monday, January 03, 2011 1:13 PM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] Problem in run_phonon script
The error message is just wrong it is Too many \'s and not Too many ('s.
The problem is in the run_phonon job file
for some reason the template creates \\ instead of \
replace:
foreach i ( \\
1 \\
2 \\
etc.
by:
foreach i ( \
1 \
2 \
etc
Ciao
Gerhard
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
Von: wien-bounces at zeus.theochem.tuwien.ac.at
[wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Ghosh
SUDDHASATTWA [ssghosh at igcar.gov.in]
Gesendet: Montag, 3. Januar 2011 08:29
Bis: 'A Mailing list for WIEN2k users'
Betreff: [Wien] Problem in run_phonon script
Dear Dr. Blaha,
I am running k point parallel in Wien2k using the following job script
#!/bin/bash
#
#$ -cwd
#$ -j y
#$ -S /bin/bash
#$ -V
# RJ: Script to run Wien2k-kpoint parallel job thru SGE
# Use kpoint PE
#hc=`cat $PE_HOSTFILE`
#echo -
#echo Contents of $PE_HOSTFILE :
#echo $hc
#echo -
#echo Hostname:
#hostname
#echo No. of Slots
#echo $NSLOTS
echo Wien2k Machine file TMPDIR
[Wien] Error while running run_phonon
Dear Dr.Blaha,
I changed the run_phonon job file as per your suggestions which is shown
below
#!/bin/csh -f
#
set file=UZr2_phonon
#
foreach i ( 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 )
cd case_$i
echo running case_$i
#
# select other options if necessary
run_lapw -I -i 40 -cc 0.0001 -fc 0.1 -p
#
# select other save-name if necessary
save_lapw case_${i}_gga_rkm8.00_12000k
cd ..
end
However, this is the output which I got
stop error
Fallback to compatibility mode with old save_lapw
broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct
files s
aved under case_17_gga_rkm8.00_12000k
running case_18
forrtl: severe (64): input conversion error, unit 8, file
/group5/cg/sghosh/WIEN
2k/lapw/phonon/UZr2_phonon/case_18/case_18.clmsum
Image PCRoutineLineSource
lapw0 005159B2 Unknown Unknown Unknown
lapw0 00514944 Unknown Unknown Unknown
lapw0 004CBE96 Unknown Unknown Unknown
lapw0 00495FEF Unknown Unknown Unknown
lapw0 004958CC Unknown Unknown Unknown
lapw0 004AFECE Unknown Unknown Unknown
lapw0 004AD519 Unknown Unknown Unknown
lapw0 00432661 MAIN__428 lapw0.F
lapw0 00403782 Unknown Unknown Unknown
libc.so.6 00347EC1D8A4 Unknown Unknown Unknown
lapw0 004036A9 Unknown Unknown Unknown
stop error
Fallback to compatibility mode with old save_lapw
broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct
files s
aved under case_18_gga_rkm8.00_12000k
It possibly suggests a typo error (I am not sure, just guessing)
Can you please help in this regard
Suddhasattwa
SUDDHASATTWA GHOSH
Scientific Officer (D)
Pyrochemical Process Studies Section
Fuel Chemistry Division
Chemistry Group
Indira Gandhi Centre for Atomic Research
Kalpakkam
Tamilnadu
603102
India
Phone: 91-44-27480500 (Ext:24283)
Fax: 91-44-27480065
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[Wien] Using the -in1ef switch for phonon calculations
Dear Dr.Blaha and Wien2k users, The case.in1 file for each structure generated in phonon calculations has a default linearization energy of 0.30. Can we use the -in1ef switch to avoid any warning messages So , can we put in the run_phonon script Run_lapw -I -i 200 -in1ef -cc 0.0001 -fc 0.1 -p Thanks Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110104/6e583ef1/attachment.htm
[Wien] Using the -in1ef switch for phonon calculations
Please see the website by Prof. Parlinski on the phonon software _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of puday at iitk.ac.in Sent: Tuesday, January 04, 2011 4:33 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Using the -in1ef switch for phonon calculations Dear Suddhasattwa and WIEN2K users, I have also started calculation using phonon with WIEN2K input files.Is there any user guide manual for PHONON calculation?Because in the WIEN2K manual the information about the phonon is very less. Regards, Uday Dept.of Physics IIT Kanpur Dear Dr.Blaha and Wien2k users, The case.in1 file for each structure generated in phonon calculations has a default linearization energy of 0.30. Can we use the -in1ef switch to avoid any warning messages So , can we put in the run_phonon script Run_lapw -I -i 200 -in1ef -cc 0.0001 -fc 0.1 -p Thanks Suddhasattwa ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien _ No virus found in this message. Checked by AVG - www.avg.com Version: 10.0.1170 / Virus Database: 1435/3357 - Release Date: 01/03/11 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110104/13430060/attachment.htm
[Wien] Problem in run_phonon script
Dear Dr. Blaha,
I am running k point parallel in Wien2k using the following job script
#!/bin/bash
#
#$ -cwd
#$ -j y
#$ -S /bin/bash
#$ -V
# RJ: Script to run Wien2k-kpoint parallel job thru SGE
# Use kpoint PE
#hc=`cat $PE_HOSTFILE`
#echo -
#echo Contents of $PE_HOSTFILE :
#echo $hc
#echo -
#echo Hostname:
#hostname
#echo No. of Slots
#echo $NSLOTS
echo Wien2k Machine file TMPDIR/machines
mf=`cat $TMPDIR/machines.wien2k-kpoint`
echo $mf
cp $TMPDIR/machines.wien2k-kpoint .machines
# RJ: command for kpoint parallel run
run_phonon
The script works very well (some 50-80 jobs have been completed) when I use
#!/bin/bash
#
#$ -cwd
#$ -j y
#$ -S /bin/bash
#$ -V
# RJ: Script to run Wien2k-kpoint parallel job thru SGE
# Use kpoint PE
#hc=`cat $PE_HOSTFILE`
#echo -
#echo Contents of $PE_HOSTFILE :
#echo $hc
#echo -
#echo Hostname:
#hostname
#echo No. of Slots
#echo $NSLOTS
echo Wien2k Machine file TMPDIR/machines
mf=`cat $TMPDIR/machines.wien2k-kpoint`
echo $mf
cp $TMPDIR/machines.wien2k-kpoint .machines
# RJ: command for kpoint parallel run
Run_lapw -cc 0.0001 -ec 0.0001 -in1ef -p
The job is submitted by
qsub -pe kpoint 6 kpoint.sh
Where kpoint.sh is the job script file
When I replace wih run_phonon, the job is submitted but suddenly
disappears!!
I checked the script files and noted the following
Wien2k machine file TMPDIR/machines
1:ibnx79 1:ibnx79 1:ibnx79 1:ibnx79 1:ibnx79 1:ibnx79 1:ibnx79 granularity:1
extrafine:1
Too many ('s.
Can any body tell me what is the issue here?
There are no issues with the script file as I have been using this for quite
some time
Suddhasattwa
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[Wien] Problem in run_phonon script
Dear Gerhard,
Thanks very much.
Happy New Year to you
SG
_
From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Gerhard Fecher
Sent: Monday, January 03, 2011 1:13 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Problem in run_phonon script
The error message is just wrong it is Too many \'s and not Too many ('s.
The problem is in the run_phonon job file
for some reason the template creates \\ instead of \
replace:
foreach i ( \\
1 \\
2 \\
etc.
by:
foreach i ( \
1 \
2 \
etc
Ciao
Gerhard
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
Von: wien-bounces at zeus.theochem.tuwien.ac.at
[wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Ghosh
SUDDHASATTWA [ssghosh at igcar.gov.in]
Gesendet: Montag, 3. Januar 2011 08:29
Bis: 'A Mailing list for WIEN2k users'
Betreff: [Wien] Problem in run_phonon script
Dear Dr. Blaha,
I am running k point parallel in Wien2k using the following job script
#!/bin/bash
#
#$ -cwd
#$ -j y
#$ -S /bin/bash
#$ -V
# RJ: Script to run Wien2k-kpoint parallel job thru SGE
# Use kpoint PE
#hc=`cat $PE_HOSTFILE`
#echo -
#echo Contents of $PE_HOSTFILE :
#echo $hc
#echo -
#echo Hostname:
#hostname
#echo No. of Slots
#echo $NSLOTS
echo Wien2k Machine file TMPDIR/machines
mf=`cat $TMPDIR/machines.wien2k-kpoint`
echo $mf
cp $TMPDIR/machines.wien2k-kpoint .machines
# RJ: command for kpoint parallel run
run_phonon
The script works very well (some 50-80 jobs have been completed) when I use
#!/bin/bash
#
#$ -cwd
#$ -j y
#$ -S /bin/bash
#$ -V
# RJ: Script to run Wien2k-kpoint parallel job thru SGE
# Use kpoint PE
#hc=`cat $PE_HOSTFILE`
#echo -
#echo Contents of $PE_HOSTFILE :
#echo $hc
#echo -
#echo Hostname:
#hostname
#echo No. of Slots
#echo $NSLOTS
echo Wien2k Machine file TMPDIR/machines
mf=`cat $TMPDIR/machines.wien2k-kpoint`
echo $mf
cp $TMPDIR/machines.wien2k-kpoint .machines
# RJ: command for kpoint parallel run
Run_lapw -cc 0.0001 -ec 0.0001 -in1ef -p
The job is submitted by
qsub -pe kpoint 6 kpoint.sh
Where kpoint.sh is the job script file
When I replace wih run_phonon, the job is submitted but suddenly
disappears!!
I checked the script files and noted the following
Wien2k machine file TMPDIR/machines
1:ibnx79 1:ibnx79 1:ibnx79 1:ibnx79 1:ibnx79 1:ibnx79 1:ibnx79 granularity:1
extrafine:1
Too many ('s.
Can any body tell me what is the issue here?
There are no issues with the script file as I have been using this for quite
some time
Suddhasattwa
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
_
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[Wien] Convergence criteria for phonon calculations
Dear Wien2k users, What is the usual convergence criteria accepted in phonon calculations? Since I have optimized the lattice parameters with energy and charge convergence (0.1 and 0.001 respectively), is the following ok Run phonon with Run_lapw -I -i 200 -cc 0.0001 -p Run the phonon job second time with Run_lapw -I -i 200 -fc 0.1 -p Is it acceptable I would like to know the suggestions from the experienced users of phonon calculations Since my calculations are for a 48 atom supercell, I want to be cautious enough. Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110103/a6c171af/attachment.htm
[Wien] Modifications in phonon script
Dear Prof. Blaha,
My phonon script looks like
#!/bin/csh -f
#
set file=AB2_phonon
#
foreach i ( \\
1 \\
2 \\
3 \\
4 \\
5 \\
6 \\
7 \\
8 \\
9 \\
10 \\
11 \\
12 \\
13 \\
14 \\
15 \\
16 \\
17 \\
18 \\
)
cd case_$i
echo running case_$i
#
# select other options if necessary
run_lapw -I -i 40 -p -fc 0.1
#
# select other save-name if necessary
save_lapw case_${i}_gga_rkm8.00_12000k
I have a querie on the run_lapw command
As is mentioned in the UG,
modify the script according to your needs..
My queries are
1. Can we include spin orbit coupling run_lapw -I -i 200 -so -p -fc
0.1
2. Can we modify like run_lapw -I -i 200 -so -ec 0.0001 -cc 0.001 -fc
0.1 -p
Thank you
Suddhasattwa
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[Wien] Suggestions on case.d45 file and command line options
Dear Prof Blaha and Wien2k users, I am trying to initialize a case for phonon calculations in Wien2k with case.d45 file generated using Phonon software. I had created a 48 atom supercell with 3 inequivalent atoms. The d45 file had 18 different displacements, so it created 18 structure files I imported case.d45 file in the Wien2k/lapw directory. My command options were the following Init_phonon_lapw It generates 18 different structure files It shows nn is executed next and you must then select proper RMT. (Ignore at the moment any error messages about equivalent atoms). specify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)] I enter 2 It automatically gives warning and changes the number of equivalent atoms. The 48 atom supercell changes to 25 atom cell. I also check the case.outputnn file which shows 25 atoms A copy is shown here ATOM KIND: 44 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 44 OLD and NEW ATOM KIND: 44 23 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 45 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 45 OLD and NEW ATOM KIND: 45 24 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 46 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 46 OLD and NEW ATOM KIND: 46 25 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 47 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 47 OLD and NEW ATOM KIND: 47 24 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 48 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 48 OLD and NEW ATOM KIND: 48 25 WARNING: ITYP not equal. The new type is different from the old one Then it shows NN created a new CASE.STRUCT_NN FILE 0.049u 0.111s 0:13.87 1.0% 0+0k 0+0io 11pf+0w cannot open display: Run 'gedit --help' to see a full list of available command line options. select RMT radii for atoms with RMT different from 2.0: Enter: RMT and ONE atom-number range (e.g. 2.25 1-6, exit with ENTER-key only) Now I enter 2.5 1-25 Enter It still asks for more RMT values to atom numbers. I guess I am making a mistake here. Can you please suggest what we have to enter here Thanks again Suddhasattwa Ghosh _ No virus found in this message. Checked by AVG - www.avg.com Version: 10.0.1170 / Virus Database: 1435/3343 - Release Date: 12/27/10 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101230/a9015a04/attachment.htm -- next part -- An embedded and charset-unspecified text was scrubbed... Name: ATT00057.txt URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101230/a9015a04/attachment.txt
[Wien] Suggestions on case.d45 file and command line options
Dear Gerhard, Thanks Honestly, I have not picked up the hint you have given. It may be trivial but I am just not getting it. It asks Enter: RMT and ONE atom-number range (e.g. 2.25 1-6, exit with ENTER-key only) I put 2.50 1-25 Enter I use 1-25 as there are 25 atoms in the structure file now Then .. It asks the same question. I expected the phonon job script will be ready.. But I don't get any such info as it shows during the making of the optimize.job script. I know sir I am making a great deal of this, but I tried so many times...it keeps on and on.. SG _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Gerhard Fecher Sent: Thursday, December 30, 2010 6:53 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Suggestions on case.d45 file and command line options the program asks you to continue with enter (see below exit with ENTER-key only), so why don't you just do it ? Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Ghosh SUDDHASATTWA [ssghosh at igcar.gov.in] Gesendet: Donnerstag, 30. Dezember 2010 14:21 Bis: 'A Mailing list for WIEN2k users' Betreff: [Wien] Suggestions on case.d45 file and command line options Dear Prof Blaha and Wien2k users, I am trying to initialize a case for phonon calculations in Wien2k with case.d45 file generated using Phonon software. I had created a 48 atom supercell with 3 inequivalent atoms. The d45 file had 18 different displacements, so it created 18 structure files I imported case.d45 file in the Wien2k/lapw directory. My command options were the following Init_phonon_lapw It generates 18 different structure files It shows nn is executed next and you must then select proper RMT. (Ignore at the moment any error messages about equivalent atoms). specify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)] I enter 2 It automatically gives warning and changes the number of equivalent atoms. The 48 atom supercell changes to 25 atom cell. I also check the case.outputnn file which shows 25 atoms A copy is shown here ATOM KIND: 44 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 44 OLD and NEW ATOM KIND: 44 23 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 45 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 45 OLD and NEW ATOM KIND: 45 24 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 46 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 46 OLD and NEW ATOM KIND: 46 25 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 47 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 47 OLD and NEW ATOM KIND: 47 24 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 48 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 48 OLD and NEW ATOM KIND: 48 25 WARNING: ITYP not equal. The new type is different from the old one Then it shows NN created a new CASE.STRUCT_NN FILE 0.049u 0.111s 0:13.87 1.0% 0+0k 0+0io 11pf+0w cannot open display: Run 'gedit --help' to see a full list of available command line options. select RMT radii for atoms with RMT different from 2.0: Enter: RMT and ONE atom-number range (e.g. 2.25 1-6, exit with ENTER-key only) Now I enter 2.5 1-25 Enter It still asks for more RMT values to atom numbers. I guess I am making a mistake here. Can you please suggest what we have to enter here Thanks again Suddhasattwa Ghosh No virus found in this message. Checked by AVG - www.avg.comhttp://www.avg.com Version: 10.0.1170 / Virus Database: 1435/3343 - Release Date: 12/27/10 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien _ No virus found in this message. Checked by AVG - www.avg.com Version: 10.0.1170 / Virus Database: 1435/3347 - Release Date: 12/29/10 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101230/7946a046/attachment.htm
[Wien] Suggestions on case.d45 file and command line options
Dear Gerhard, I just now checked the script. It shows cp case_1.struct $file.struct echo nn is executed next and you must then select proper RMT. echo (Ignore at the moment any error messages about equivalent atoms). x nn $EDITOR $file.outputnn echo select RMT radii for atoms with RMT different from 2.0: set a loop: echo 'Enter: RMT and ONE atom-number range (e.g. 2.25 1-6, exit with ENTER-key only) ' set a=($) if ($#a == 0) goto endloop #if ($#a != 2) goto loop if ($#a 2) goto loop #if ($a[1] 1) goto loop #if ($a[1] $nat) goto loop #set rmt2[$a[1]]=$a[2] # expand input like atoms 1-4, must be at position 2 set j=2 set test1=`echo $a[$j] | cut -d- -f 1` if( $test1 == $a[$j] ) goto l1 set test2=`echo $a[$j] | cut -d- -f 2` #@ nat1 = $test2 - $test1 #@ nat1 ++ I honestly do not get the lines set a=($) if ($#a == 0) goto endloop #if ($#a != 2) goto loop if ($#a 2) goto loop #if ($a[1] 1) goto loop #if ($a[1] $nat) goto loop #set rmt2[$a[1]]=$a[2] # expand input like atoms 1-4, must be at position 2 Can anybody help me in this regard Suddhasattwa _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Ghosh SUDDHASATTWA Sent: Thursday, December 30, 2010 7:18 PM To: 'A Mailing list for WIEN2k users' Subject: Re: [Wien] Suggestions on case.d45 file and command line options Dear Gerhard, Thanks Honestly, I have not picked up the hint you have given. It may be trivial but I am just not getting it. It asks Enter: RMT and ONE atom-number range (e.g. 2.25 1-6, exit with ENTER-key only) I put 2.50 1-25 Enter I use 1-25 as there are 25 atoms in the structure file now Then .. It asks the same question. I expected the phonon job script will be ready.. But I don't get any such info as it shows during the making of the optimize.job script. I know sir I am making a great deal of this, but I tried so many times...it keeps on and on.. SG _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Gerhard Fecher Sent: Thursday, December 30, 2010 6:53 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Suggestions on case.d45 file and command line options the program asks you to continue with enter (see below exit with ENTER-key only), so why don't you just do it ? Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Ghosh SUDDHASATTWA [ssghosh at igcar.gov.in] Gesendet: Donnerstag, 30. Dezember 2010 14:21 Bis: 'A Mailing list for WIEN2k users' Betreff: [Wien] Suggestions on case.d45 file and command line options Dear Prof Blaha and Wien2k users, I am trying to initialize a case for phonon calculations in Wien2k with case.d45 file generated using Phonon software. I had created a 48 atom supercell with 3 inequivalent atoms. The d45 file had 18 different displacements, so it created 18 structure files I imported case.d45 file in the Wien2k/lapw directory. My command options were the following Init_phonon_lapw It generates 18 different structure files It shows nn is executed next and you must then select proper RMT. (Ignore at the moment any error messages about equivalent atoms). specify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)] I enter 2 It automatically gives warning and changes the number of equivalent atoms. The 48 atom supercell changes to 25 atom cell. I also check the case.outputnn file which shows 25 atoms A copy is shown here ATOM KIND: 44 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 44 OLD and NEW ATOM KIND: 44 23 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 45 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 45 OLD and NEW ATOM KIND: 45 24 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 46 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 46 OLD and NEW ATOM KIND: 46 25 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 47 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 47 OLD and NEW ATOM KIND: 47 24 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 48 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 48 OLD and NEW ATOM KIND: 48
[Wien] Suggestions on case.d45 file and command line options
Dear Gerhard, Thank you very much. I got your hint. I am so happy I was struggling with this for days. We have to enter like 2.5 1-25 Enter And we have to exit by only Enter That's so simple SG _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Gerhard Fecher Sent: Thursday, December 30, 2010 6:53 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Suggestions on case.d45 file and command line options the program asks you to continue with enter (see below exit with ENTER-key only), so why don't you just do it ? Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Ghosh SUDDHASATTWA [ssghosh at igcar.gov.in] Gesendet: Donnerstag, 30. Dezember 2010 14:21 Bis: 'A Mailing list for WIEN2k users' Betreff: [Wien] Suggestions on case.d45 file and command line options Dear Prof Blaha and Wien2k users, I am trying to initialize a case for phonon calculations in Wien2k with case.d45 file generated using Phonon software. I had created a 48 atom supercell with 3 inequivalent atoms. The d45 file had 18 different displacements, so it created 18 structure files I imported case.d45 file in the Wien2k/lapw directory. My command options were the following Init_phonon_lapw It generates 18 different structure files It shows nn is executed next and you must then select proper RMT. (Ignore at the moment any error messages about equivalent atoms). specify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)] I enter 2 It automatically gives warning and changes the number of equivalent atoms. The 48 atom supercell changes to 25 atom cell. I also check the case.outputnn file which shows 25 atoms A copy is shown here ATOM KIND: 44 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 44 OLD and NEW ATOM KIND: 44 23 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 45 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 45 OLD and NEW ATOM KIND: 45 24 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 46 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 46 OLD and NEW ATOM KIND: 46 25 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 47 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 47 OLD and NEW ATOM KIND: 47 24 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 48 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 48 OLD and NEW ATOM KIND: 48 25 WARNING: ITYP not equal. The new type is different from the old one Then it shows NN created a new CASE.STRUCT_NN FILE 0.049u 0.111s 0:13.87 1.0% 0+0k 0+0io 11pf+0w cannot open display: Run 'gedit --help' to see a full list of available command line options. select RMT radii for atoms with RMT different from 2.0: Enter: RMT and ONE atom-number range (e.g. 2.25 1-6, exit with ENTER-key only) Now I enter 2.5 1-25 Enter It still asks for more RMT values to atom numbers. I guess I am making a mistake here. Can you please suggest what we have to enter here Thanks again Suddhasattwa Ghosh No virus found in this message. Checked by AVG - www.avg.comhttp://www.avg.com Version: 10.0.1170 / Virus Database: 1435/3343 - Release Date: 12/27/10 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien _ No virus found in this message. Checked by AVG - www.avg.com Version: 10.0.1170 / Virus Database: 1435/3347 - Release Date: 12/29/10 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101230/d052979c/attachment.htm
[Wien] Suggestions on case.d45 file and command line options
Dear Prof Blaha and Wien2k users, I am trying to initialize a case for phonon calculations in Wien2k with case.d45 file generated using Phonon software. I had created a 48 atom supercell with 3 inequivalent atoms. The d45 file had 18 different displacements, so it created 18 structure files I imported case.d45 file in the directory. My command options were the following Init_phonon_lapw It generates 18 different structure files It shows nn is executed next and you must then select proper RMT. (Ignore at the moment any error messages about equivalent atoms). specify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)] I enter 2 It automatically gives warning and changes the number of equivalent atoms. The 48 atom supercell changes to 25 atom cell. I also check the case.outputnn file which shows 25 atoms A copy is shown here ATOM KIND: 44 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 44 OLD and NEW ATOM KIND: 44 23 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 45 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 45 OLD and NEW ATOM KIND: 45 24 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 46 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 46 OLD and NEW ATOM KIND: 46 25 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 47 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 47 OLD and NEW ATOM KIND: 47 24 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 48 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 48 OLD and NEW ATOM KIND: 48 25 WARNING: ITYP not equal. The new type is different from the old one Then it shows NN created a new CASE.STRUCT_NN FILE 0.049u 0.111s 0:13.87 1.0% 0+0k 0+0io 11pf+0w cannot open display: Run 'gedit --help' to see a full list of available command line options. select RMT radii for atoms with RMT different from 2.0: Enter: RMT and ONE atom-number range (e.g. 2.25 1-6, exit with ENTER-key only) Now I enter 2.5 1-25 Enter It still asks for more RMT values to atom numbers. I guess I am making a mistake here. Can you please suggest what we have to enter here Thanks again Suddhasattwa Ghosh -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101228/ac067efa/attachment-0001.htm
[Wien] Suggestions on case.d45 file and command line options
Dear Dr.Blaha, I also tried to enter to the following question Enter: RMT and ONE atom-number range (e.g. 2.25 1-6, exit with ENTER-key only) 2.5 1 Enter It asks again Enter: RMT and ONE atom-number range (e.g. 2.25 1-6, exit with ENTER-key only) So I continued upto 2.5 2 Enter .. 2.5 25 Enter Can you please tell me what mistake I am making. I am just not able to figure it out? Suddhasattwa _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Ghosh SUDDHASATTWA Sent: Tuesday, December 28, 2010 9:12 AM To: 'A Mailing list for WIEN2k users' Subject: [Wien] Suggestions on case.d45 file and command line options Dear Prof Blaha and Wien2k users, I am trying to initialize a case for phonon calculations in Wien2k with case.d45 file generated using Phonon software. I had created a 48 atom supercell with 3 inequivalent atoms. The d45 file had 18 different displacements, so it created 18 structure files I imported case.d45 file in the directory. My command options were the following Init_phonon_lapw It generates 18 different structure files It shows nn is executed next and you must then select proper RMT. (Ignore at the moment any error messages about equivalent atoms). specify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)] I enter 2 It automatically gives warning and changes the number of equivalent atoms. The 48 atom supercell changes to 25 atom cell. I also check the case.outputnn file which shows 25 atoms A copy is shown here ATOM KIND: 44 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 44 OLD and NEW ATOM KIND: 44 23 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 45 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 45 OLD and NEW ATOM KIND: 45 24 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 46 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 46 OLD and NEW ATOM KIND: 46 25 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 47 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 47 OLD and NEW ATOM KIND: 47 24 WARNING: ITYP not equal. The new type is different from the old one ATOM KIND: 48 OLD and NEW MULTIPLICITY: 1 0 WARNING: MULT not equal. The new multiplicity is different from the old one ATOM INDEX: 48 OLD and NEW ATOM KIND: 48 25 WARNING: ITYP not equal. The new type is different from the old one Then it shows NN created a new CASE.STRUCT_NN FILE 0.049u 0.111s 0:13.87 1.0% 0+0k 0+0io 11pf+0w cannot open display: Run 'gedit --help' to see a full list of available command line options. select RMT radii for atoms with RMT different from 2.0: Enter: RMT and ONE atom-number range (e.g. 2.25 1-6, exit with ENTER-key only) Now I enter 2.5 1-25 Enter It still asks for more RMT values to atom numbers. I guess I am making a mistake here. Can you please suggest what we have to enter here Thanks again Suddhasattwa Ghosh _ No virus found in this message. Checked by AVG - www.avg.com Version: 10.0.1170 / Virus Database: 1435/3343 - Release Date: 12/27/10 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101228/7f7bcc17/attachment.htm
[Wien] Importing Bandstructure plot in Matlab
Dear Wien2k users, Is there any way to import the bandstructure plot data in Matlab? Has anybody tried such a thing? Any suggestions Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101216/cc374576/attachment.htm
[Wien] Suggestions on 32 atom Supercell
Dear Wien2k users, I have created a B type 32 atom supercell (2x2x2) with a structure file having space group 225 for a compound of the type AO2. Atom A occupies the corners of the cube and O occupies the tetrahedral sites. Now, I want to add an interstitial atom O at the body centre position that is at (0.5,0.5,0.5) to create AO2+x In the supercell, A atoms have 16 diff positions and O also have 16 with multiplicity=2. There is no position in the structure file with the atomic positions (0.5,0.5,0.5) Can anybody help me as to how to create this interstitial? Thank you Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101112/c5112f20/attachment.htm
[Wien] Overlapping Spheres, Spin Polarized Case
Dear Wien2k users, I had initialized a case with Fm3m space group with 4 atoms per unit cell. I started with volume optimization with the command runsp_lapw -ec 0.01 -so -i 90 -p with 20 different case structures. I had used RMT reduction of 8% during the structure initialization. Even though I created a structure with -24% change of the lattice parameters, it did not reach the minimum energy. I then tried -25 % change of the lattice parameters There was an error in uplapw1.def ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Tue Nov 9 12:57:04 IST 2010 ** check ERROR FILES! 'NN' - overlapping spheres 'NN' - RMT( 1)=2.16000 AND RMT( 1)=2.16000 'NN' - SUMS TO 4.32000 GT NNN-DIST= 4.30335 'NN' - overlapping spheres 'NN' - RMT( 1)=2.16000 AND RMT( 1)=2.16000 'NN' - SUMS TO 4.32000 GT NNN-DIST= 4.30335 'NN' - overlapping spheres 'NN' - RMT( 1)=2.16000 AND RMT( 1)=2.16000 'NN' - SUMS TO 4.32000 GT NNN-DIST= 4.30335 'NN' - overlapping spheres 'NN' - RMT( 1)=2.16000 AND RMT( 1)=2.16000 'NN' - SUMS TO 4.32000 GT NNN-DIST= 4.30335 'NN' - overlapping spheres 'NN' - RMT( 1)=2.16000 AND RMT( 1)=2.16000 'NN' - SUMS TO 4.32000 GT NNN-DIST= 4.30335 'NN' - overlapping spheres 'NN' - RMT( 1)=2.16000 AND RMT( 1)=2.16000 'NN' - SUMS TO 4.32000 GT NNN-DIST= 4.30335 'NN' - overlapping spheres 'NN' - RMT( 1)=2.16000 AND RMT( 1)=2.16000 'NN' - SUMS TO 4.32000 GT NNN-DIST= 4.30335 Now my question is that now, how do I get to the minimum? 1st option: Initialize again with around 20 % change in RMT Or can I do anything in the present SCF? As a lot of time has been spent in getting the energies of several structure changes (without getting the minimum), is their any other method to get to the minimum Thanks Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101109/b805a2b9/attachment.htm
[Wien] initso in w2web and ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !
Dear Gerhard, I would also like to bring to your notice on the ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX I was running a spin polarized case with Fd-3m space group. The Command line was runsp_lapw -cc 0.01 -in1ef -i 90 -p I used the w2web in initializing for spin orbit coupling. I went through all the usual procedures of x symmetso x kgen etc ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX appears in the 3rd SCF cycle cycle 3 (Tue Nov 2 15:17:22 IST 2010) (88/97 to go) lapw0 -p(15:17:22) starting parallel lapw0 at Tue Nov 2 15:17:35 IST 2 10 .machine0 : processors running lapw0 in single mode ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX ! 5.391u 0.131s 0:18.92 29.1% 0+0k 0+0io 17pf+0w lapw1 -up -p (15:17:59) starting parallel lapw1 at Tue Nov 2 15:18: 9 IST 2010 - starting parallel LAPW1 jobs at Tue Nov 2 15:18:33 IST 2010 running LAPW1 in parallel mode (using .machines) 4 number_of_parallel_jobs ibnx90(265) 68.660u 1.459s 2:40.03 43.81% 0+0k 0+0io 0pf+0w ibnx90(265) 67.580u 1.717s 2:36.84 44.18% 0+0k 0+0io 0pf+0w ibnx78(265) 62.676u 1.277s 2:27.62 43.32% 0+0k 0+0io 0pf+0w ibnx78(265) 61.984u 1.225s 2:02.05 51.79% 0+0k 0+0io 0pf+0w ibnx90(1) 0.378u 0.034s 3.17 12.98% 0+0k 0+0io 0pf+0w ibnx90(1) 0.383u 0.019s 0.81 49.57% 0+0k 0+0io 0pf+0w ibnx90(1) 0.375u 0.022s 11.52 3.45% 0+0k 0+0io 0pf+0w Thank you Suddhasattwa Ghosh -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Gerhard Fecher Sent: Tuesday, November 02, 2010 1:32 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] initso in w2web and ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX ! Dear Peter, soory it took me a while to test it the new script works fine and the in2c is not longer changed after kgen. There was recently a question on ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX ! I realised that there are several different cases where it appeared in my tests with so calculations: usually it vanishes after the LM list is changed by mixer in the first scf cycle for not complex cases it hints that so was not switched on. ** case is not complex 1) In the first scf cycle of an SO calculation (only in the very first but not if one restarts the calculation) 2) In all scf cycles if one forgets to switch on so 3) from the second cycle if one restarts a so calculation without so in 2) or 3) the message is absent when one puts the LM list from .in2c (or .in2_so) into .in2 ** case is complex (usually only in the first cycle) 1) In the first scf cycle of an SO calculation (started after a non-SO calculation) 2) In the first scf cycle if one forgets to switch on so (also not if one continues afterwards with so) but not if one restarts a so calculation without so If one has a so calculation it is dangerous to use prepare new input files form initialize calc. instead of initso it may help if initso would overwrite the preprepared in2(c)_st files by the in2(c)_so from initialize calc. Question: Can anything go wrong if one does not switch on so in the so-symmetry ? I guess it should only change the symmetry of the wave functions and take longer due to the reduced symmetry but no additional SO splitting appears. Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Peter Blaha [pblaha at theochem.tuwien.ac.at] Gesendet: Freitag, 15. Oktober 2010 16:03 Bis: A Mailing list for WIEN2k users Betreff: Re: [Wien] initso in w2web Thanks for the report. You may put the attached initso.pl into $WIENROOT/SRC_w2web/htdocs/util and I hope it fixes the problem. Am 05.10.2010 18:55, schrieb Gerhard Fecher: may use the wrong in2c file if using initso_lapw from the w2web webinterface when the direction is not 0 0 1 With Prepare new input files the new in2_so is copied to in2c Afterwards if one has an initially non complex case the in2c seems to be overwritten by x kgen by a different version. It can be easily tested for bcc Fe using 001 and 111 as quantization axes. The LM in in2c will be the same after x kgen -so, but not the ones in the in2_so (I guess for bcc the 111 should have always the 43, 63 components) It does not appear if the initial case was already complex (in2c_so) This does also not appear if one uses directly (not from w2web) the initso_lapw script where the in2c is the same like in2_so. (I could not see from the pearlscript in the w2web utils folder where this comes from) Workarround may be to call the Prepare new input files another time after x kgen -so Ciao Gerhard Dr. Gerhard
[Wien] trouble compiling WIEN2k
The attachment could not be opened. Please re-send the error message. Suddhasattwa Ghosh -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of bchandra at barc.gov.in Sent: Monday, September 20, 2010 11:08 AM To: Wien at zeus.theochem.tuwien.ac.at Subject: [Wien] trouble compiling WIEN2k I am getting an error msg in the SRC_vecpratt folder after compilation in compile.msg I am attaching the compile.msg file. Please let me know where the problem might be. Thanks and regards Chandrani Bhattacharya ThPD, BARC, India
