[Pw_forum] El-Ph funny error

[Miguel Martínez Canales]

Dear Dr. Gianozzi,

 > so it is not a truncation problem. Could you please submit a tets
 > job so that the error can be reproduced?

The batch I'm submitting should make it... although I will test it tonight. For 
this particular point, the lines you quoted are:

  -0.500000000000000      -0.250000000000000        1.00000000000000
   -1.92307692307692D-002   1.92307692307692D-002   1.01923076923077
   -1.92307692307692D-002   1.92307692307692D-002   1.92307692307692D-002

The job is:

[...]
# self-consistent calculation
cat > al.scf.in << EOF
  &control
     calculation='scf'
     restart_mode='from_scratch',
     tstress = .true.
     tprnfor = .true.
     prefix='al',
     pseudo_dir = '$PSEUDO_DIR/',
     outdir='$TMP_DIR/'
  /
  &system
     ibrav=  2, celldm(1) =7.603, nat=  1, ntyp= 1,
     ecutwfc =40.0,
     occupations='smearing', smearing='gauss', degauss=0.04
  /
  &electrons
     conv_thr =  1.0d-8
     mixing_beta = 0.7
  /
ATOMIC_SPECIES
  Al  26.9815  Al.pbe-n-van.UPF
ATOMIC_POSITIONS
  Al 0.00 0.00 0.00
K_POINTS {automatic}
  26 26 26  1 1 1
EOF
$ECHO "  calculo autoconsistente...\c"
$PW_COMMAND < al.scf.in > al.scf.out
$ECHO " hecho"

# non self-consistent calculation
cat > al.nscf.in << EOF
  &control
     calculation='phonon'
     restart_mode='from_scratch',
     prefix='al',
     pseudo_dir = '$PSEUDO_DIR/',
     outdir='$TMP_DIR/'
  /
  &system
     ibrav=  2, celldm(1) =7.603, nat=  1, ntyp= 1,
     ecutwfc =40.0,
     occupations='smearing', smearing='gauss', degauss=0.04
  /
  &electrons
     conv_thr =  1.0d-8
  /
  &phonon
     xqq(1) = -0.500, xqq(2) = -0.250, xqq(3) = 1.000
  /
ATOMIC_SPECIES
  Al  26.9815  Al.pbe-n-van.UPF
ATOMIC_POSITIONS
  Al 0.00 0.00 0.00
K_POINTS {automatic}
  26 26 26  1 1 1
EOF
$ECHO "  calculo no autoconsistente para q=-0.500,-0.250,1.000..\c"
$PW_COMMAND < al.nscf.in >> al.nscf.out
$ECHO " hecho"

# phonon calculation
cat > al.ph.in << EOF
phonons of Al at $qpoint
  &inputph
   tr2_ph=1.0d-12,
   prefix='al',
   amass(1)=26.9815,
   outdir='$TMP_DIR/',
   fildyn='dyn.$qpoint'
   fildvscf='aldv'
   elph=.true.,
   trans=.true.,
  /
  -0.500 -0.250 1.000
EOF
$ECHO "  calculo de lambda y gamma para q=$qpoint...\c"
$PH_COMMAND < al.ph.in >> al.ph.$qpoint.out
$ECHO " hecho"





-- 
----------------------------------------
Miguel Martínez Canales
    Dto. Física de la Materia Condensada
    UPV/EHU
    Facultad de Ciencia y Tecnología
    Apdo. 644
    48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5437
----------------------------------------

2005 International Year of Physics

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