[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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