[Pw_forum] Problem with q2r.x running
Viet Bac
vietbacchemist at gmail.com
Tue Dec 4 05:12:03 CET 2007
Dear QE users,
I am doing EPC calculation for supercell and I got error with q2r.x when I
want to do q2r.x to bring force constants and el-phon coefficients (results
from ph.x) to real space. My supercell includes ibraiv =0, and I search
somewhere in this forum, Dr. Stefano had stated this problem has solved
already.
So anybody can help me to explain this error? (Is there any problem with
a2Fq2r.* data??)
I attached the error
/../espresso-3.2.3/bin/q2r.x <q2r.in> q2r.out
forrtl: severe (59): list-directed I/O syntax error, unit 51, file
/../a2Fq2r.51
Image PC Routine Line
Source
q2r.x 00000000007AAE06 Unknown Unknown Unknown
q2r.x 00000000007AA002 Unknown Unknown Unknown
q2r.x 0000000000766026 Unknown Unknown Unknown
q2r.x 0000000000722EBE Unknown Unknown Unknown
.....................
And I use K-points grid 1*1*40 in scf calculation and q-points grid 1*1*10.
My scf Input:
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = '/root/tmp' ,
pseudo_dir = '/usr/local/ESPRESSO_S/espresso-3.2.3/pseudo/'
,
prefix = 'al4d_elph' ,
/
&SYSTEM
ibrav = 0,
celldm(1) = 40,
nat = 4,
ntyp = 1,
ecutwfc = 25.D0 ,
occupations = 'smearing' ,
degauss = 0.05 ,
smearing = 'methfessel-paxton' ,
la2F = .true.
/
&ELECTRONS
conv_thr = 1.D-10 ,
mixing_beta = 0.7D0 ,
/
CELL_PARAMETERS alat
0.999310440 0.000000000 0.000000000
0.000000000 0.999469296 0.000001912
0.000000000 0.000000438 0.228398270
ATOMIC_SPECIES
Al 26.98000 Al.vbc.UPF
ATOMIC_POSITIONS angstrom
Al 0.000000000 2.292015084 1.208608723
Al 0.000000000 -0.051852693 -0.000016750
Al 0.000000000 -0.051739937 2.417248391
Al 0.000000000 2.292076740 3.625876674
K_POINTS automatic
1 1 40 0 0 0
I appreciated any help and suggest,
Bac
------------------------------
Phung Viet Bac
Division of Mathematical and Physical Science,
Graduate School of Natural Science and Technology,
Kanazawa University,
Kakuma, Kanazawa 920-1192, JAPAN
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