Hi, Please read carefully Troubleshootings in the UserGuide (page 55 or around). This is very very very ... famous question.
Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com ----- Original Message ---- From: "s305igun at mail.chem.itb.ac.id" <[email protected]> To: wangxinquan at tju.edu.cn; PWSCF Forum <pw_forum at pwscf.org> Sent: Thursday, July 31, 2008 11:55:55 AM Subject: [Pw_forum] hydrogen adsorption on graphene Dear PW_Forum I need your help, I was calculated hydrogen adsorption on graphene layer and this is my trouble output: starting charge 281.99714, renormalised to 282.00000 Starting wfc are 282 atomic wfcs %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from cdiaghg : error # 296 info =/= 0 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Would you like to explain to me about info =/= 0? thanks very mach. and this is my input list: #!/bin/bash . ../environment_variables PW_COMMAND=$PW_ROOT/bin/pw.x PP_COMMAND=$PW_ROOT/bin/pp.x ##### Generate input files for scf calculation cat <<EOF > h2-graphite.scf.in &CONTROL calculation = 'scf' title = 'h2 / carbon layers slab - for demonstrative purposes only' restart_mode = 'from_scratch' prefix = 'h2-graphite' outdir = '$TMP_DIR/' pseudo_dir = '$PSEUDO_DIR/' / &SYSTEM ibrav = 0, celldm(1) = 5.3d0 nat = 72 ntyp = 2 ecutwfc = 16.0d0 ecutrho = 160.0d0 occupations = 'smearing' degauss = 0.03D0 smearing = 'mp' / &ELECTRONS conv_thr = 1.0d-5 mixing_mode = 'plain' mixing_beta = 0.3d0 / ATOMIC_SPECIES C 12.0107 C.pbe-rrkjus.UPF H 1.0079 H.pbe-rrkjus.UPF ATOMIC_POSITIONS angstrom H 8.741687 2.884450 1.000000 H 8.741715 2.884450 1.500000 C 1.249543 -0.711074 0.000000 C 0.000947 -0.016393 0.000000 C 0.000844 1.443145 0.000000 C 1.249381 2.159954 0.000000 C 1.249409 3.608946 0.000000 C 0.000843 4.325668 0.000000 C 0.000939 5.785283 0.000000 C 1.249515 6.479991 0.000000 C 1.249981 -1.825631 0.000000 C 1.249981 7.594413 0.000000 C 3.746978 -0.711074 0.000000 C 2.498382 -0.016393 0.000000 C 2.498279 1.443145 0.000000 C 3.746816 2.159954 0.000000 C 3.746844 3.608946 0.000000 C 2.498278 4.325668 0.000000 C 2.498374 5.785283 0.000000 C 3.746950 6.479991 0.000000 C 3.747416 -1.825631 0.000000 C 3.747416 7.594413 0.000000 C 6.244413 -0.711074 0.000000 C 4.995817 -0.016393 0.000000 C 4.995714 1.443145 0.000000 C 6.244251 2.159954 0.000000 C 6.244279 3.608946 0.000000 C 4.995713 4.325668 0.000000 C 4.995809 5.785283 0.000000 C 6.244385 6.479991 0.000000 C 6.244851 -1.825631 0.000000 C 6.244851 7.594413 0.000000 C 8.741849 -0.711074 0.000000 C 7.493253 -0.016393 0.000000 C 7.493150 1.443145 0.000000 C 8.741687 2.159954 0.000000 C 8.741715 3.608946 0.000000 C 7.493149 4.325668 0.000000 C 7.493245 5.785283 0.000000 C 8.741821 6.479991 0.000000 C 8.742287 -1.825631 0.000000 C 8.742287 7.594413 0.000000 C 11.239284 -0.711074 0.000000 C 9.990688 -0.016393 0.000000 C 9.990585 1.443145 0.000000 C 11.239122 2.159954 0.000000 C 11.239150 3.608946 0.000000 C 9.990584 4.325668 0.000000 C 9.990680 5.785283 0.000000 C 11.239256 6.479991 0.000000 C 11.239722 -1.825631 0.000000 C 11.239722 7.594413 0.000000 C 13.736719 -0.711074 0.000000 C 12.488123 -0.016393 0.000000 C 12.488020 1.443145 0.000000 C 13.736557 2.159954 0.000000 C 13.736585 3.608946 0.000000 C 12.488019 4.325668 0.000000 C 12.488115 5.785283 0.000000 C 13.736691 6.479991 0.000000 C 13.737157 -1.825631 0.000000 C 13.737157 7.594413 0.000000 C 16.234154 -0.711074 0.000000 C 14.985558 -0.016393 0.000000 C 14.985455 1.443145 0.000000 C 16.233992 2.159954 0.000000 C 16.234020 3.608946 0.000000 C 14.985454 4.325668 0.000000 C 14.985550 5.785283 0.000000 C 16.234126 6.479991 0.000000 C 16.234592 -1.825631 0.000000 C 16.234592 7.594413 0.000000 K_POINTS { automatic } 2 1 1 1 1 1 CELL_PARAMETERS 1.000000 0.000000 0.000000 0.000000 1.144031 0.000000 0.000000 0.000000 0.858023 EOF cat <<EOF > h2.scf.in &CONTROL calculation = 'scf' title = 'h2 - for demonstrative purposes only' restart_mode = 'from_scratch' prefix = 'h2' outdir = '$TMP_DIR' pseudo_dir = '$PSEUDO_DIR' / &SYSTEM ibrav = 0, celldm(1) = 5.3d0 nat = 2 ntyp = 1 ecutwfc = 16.0d0 ecutrho = 160.0d0 occupations = 'smearing' degauss = 0.03D0 smearing = 'mp' / &ELECTRONS conv_thr = 1.0d-5 mixing_mode = 'plain' mixing_beta = 0.3d0 / ATOMIC_SPECIES H 1.0079 H.pbe-rrkjus.UPF ATOMIC_POSITIONS angstrom H 8.741687 2.884450 1.000000 H 8.741715 2.884450 1.500000 K_POINTS { automatic } 2 2 1 1 1 1 CELL_PARAMETERS 1.000000 0.000000 0.000000 0.000000 1.144031 0.000000 0.000000 0.000000 0.858023 EOF cat <<EOF > graphite.scf.in &CONTROL calculation = 'scf' title = 'graphite layers slab - for demonstrative purposes only' restart_mode = 'from_scratch' prefix = 'graphite' outdir = '$TMP_DIR' pseudo_dir = '$PSEUDO_DIR' / &SYSTEM ibrav = 0, celldm(1) = 5.3d0 nat = 70 ntyp = 1 ecutwfc = 16.0d0 ecutrho = 160.0d0 occupations = 'smearing' degauss = 0.03D0 smearing = 'mp' / &ELECTRONS conv_thr = 1.0d-5 mixing_mode = 'plain' mixing_beta = 0.3d0 / ATOMIC_SPECIES C 12.0107 C.pbe-rrkjus.UPF ATOMIC_POSITIONS angstrom C 1.249543 -0.711074 0.000000 C 0.000947 -0.016393 0.000000 C 0.000844 1.443145 0.000000 C 1.249381 2.159954 0.000000 C 1.249409 3.608946 0.000000 C 0.000843 4.325668 0.000000 C 0.000939 5.785283 0.000000 C 1.249515 6.479991 0.000000 C 1.249981 -1.825631 0.000000 C 1.249981 7.594413 0.000000 C 3.746978 -0.711074 0.000000 C 2.498382 -0.016393 0.000000 C 2.498279 1.443145 0.000000 C 3.746816 2.159954 0.000000 C 3.746844 3.608946 0.000000 C 2.498278 4.325668 0.000000 C 2.498374 5.785283 0.000000 C 3.746950 6.479991 0.000000 C 3.747416 -1.825631 0.000000 C 3.747416 7.594413 0.000000 C 6.244413 -0.711074 0.000000 C 4.995817 -0.016393 0.000000 C 4.995714 1.443145 0.000000 C 6.244251 2.159954 0.000000 C 6.244279 3.608946 0.000000 C 4.995713 4.325668 0.000000 C 4.995809 5.785283 0.000000 C 6.244385 6.479991 0.000000 C 6.244851 -1.825631 0.000000 C 6.244851 7.594413 0.000000 C 8.741849 -0.711074 0.000000 C 7.493253 -0.016393 0.000000 C 7.493150 1.443145 0.000000 C 8.741687 2.159954 0.000000 C 8.741715 3.608946 0.000000 C 7.493149 4.325668 0.000000 C 7.493245 5.785283 0.000000 C 8.741821 6.479991 0.000000 C 8.742287 -1.825631 0.000000 C 8.742287 7.594413 0.000000 C 11.239284 -0.711074 0.000000 C 9.990688 -0.016393 0.000000 C 9.990585 1.443145 0.000000 C 11.239122 2.159954 0.000000 C 11.239150 3.608946 0.000000 C 9.990584 4.325668 0.000000 C 9.990680 5.785283 0.000000 C 11.239256 6.479991 0.000000 C 11.239722 -1.825631 0.000000 C 11.239722 7.594413 0.000000 C 13.736719 -0.711074 0.000000 C 12.488123 -0.016393 0.000000 C 12.488020 1.443145 0.000000 C 13.736557 2.159954 0.000000 C 13.736585 3.608946 0.000000 C 12.488019 4.325668 0.000000 C 12.488115 5.785283 0.000000 C 13.736691 6.479991 0.000000 C 13.737157 -1.825631 0.000000 C 13.737157 7.594413 0.000000 C 16.234154 -0.711074 0.000000 C 14.985558 -0.016393 0.000000 C 14.985455 1.443145 0.000000 C 16.233992 2.159954 0.000000 C 16.234020 3.608946 0.000000 C 14.985454 4.325668 0.000000 C 14.985550 5.785283 0.000000 C 16.234126 6.479991 0.000000 C 16.234592 -1.825631 0.000000 C 16.234592 7.594413 0.000000 K_POINTS { automatic } 2 1 1 1 1 1 CELL_PARAMETERS 1.000000 0.000000 0.000000 0.000000 1.144031 0.000000 0.000000 0.000000 0.858023 EOF ##### Input files generated. Now execute! for PREFIX in graphite h2 h2-graphite; do echo Now doing $PREFIX ... $PW_COMMAND < $PREFIX.scf.in > $PREFIX.scf.out cat <<EOF > $PREFIX.ppin &inputPP prefix = '$PREFIX' outdir = '$TMP_DIR' filplot = '$PREFIX.charge' plot_num = 0 / EOF $PP_COMMAND < $PREFIX.ppin > $PREFIX.ppout done echo Done oke everybody, thanks for your help best regards Rahmat Gunawan Students of Chemistry Dept. Lab of Theoretical and Computational Chemistry Faculty of Mathematics and Natural Sciences Bandung Institute of Technology _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
