[Pw_forum] hydrogen adsorption on graphene
s305igun at mail.chem.itb.ac.id
s305igun at mail.chem.itb.ac.id
Thu Jul 31 11:55:55 CEST 2008
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
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