[Pw_forum] DCFT3 : 2538-2605 error when performing q2r.x

[Jiseok Kim]

Dear, PW users

I'm trying to calculate the phonon dispersion for graphene on IBM AIX v6.1
(serial) with ESSL,
I compiled the espresso package using './configure' and there was no problem
when compiling.
But the run stops when performing 'q2r.x' which gives a runtime error
messages,

---------------------------------
DCFT3 : 2538-2030
The transform length (ARG NO. 9) is not an allowed value. The next higher
allowed value is (2).

DCFT3 : 2538-2099
End of input argument error reporting. For more information, refer to
Engineering and Scientific Subroutine Library Guide and Reference
(SA22-7904).

DCFT3 : 2538-2604
Execution terminating due to error count for error number 2099.

DCFT3 : 2538-2605
Message summary:      2030     - 1

DCFT3 : 2538-2605
Message summary:      2099     - 1
----------------------------------

So I copied all the output files from 'pw.x' and 'ph.x' to other Linux
machine (ifort with MKL) and run the 'q2r.x' with the same input file.
Then it was ok. Calculated phonon dispersion for the graphene looked as I
expected. 
There was no negative frequencies as expected from 'acoustic sum rule'.

However, there is another problem when I run the whole calculation (pw.x,
ph.x and q2r.x) on the Linux machine.
The input files below ran ok. But I get negative frequency for one of the
acoustic mode near Gamma.

Let me summarize, 

(1) I get 'DCFT3' error on AIX (XL-fortran with ESSL) when I run 'q2r.x'.
(2) No run time errors on Linux (ifort with MKL) but negative frequency.

Please share your experiences and give me advices.
Thank you.


Input files :

================================

cat > $INPUT << EOF
&control
  calculation     = 'scf',
  restart_mode    = 'from_scratch',
  prefix          = '$NAME',
  pseudo_dir      = '$PSEUDO_DIR/',
  outdir          = '$OUT_DIR/',
  wf_collect      = .TRUE.
  tstress         = .TRUE.
  tprnfor         = .TRUE.
  etot_conv_thr   = 1.d-5
  forc_conv_thr   = 1.d-4
/
&system
  ibrav           = 0,
  celldm(1)       = 2.687
  nat             = 2,
  ntyp            = 1,
  ecutwfc         = 45.0,
  ecutrho         = 450.0,
  occupations     = 'smearing',
  smearing        = 'mp',
  degauss         = 0.03,
/
&electrons
  diagonalization = 'cg',
  mixing_mode     = 'plain',
  mixing_beta     = 0.7,
  conv_thr        = 1.0d-8,
/
ATOMIC_SPECIES
C  12.0107 C.pbe-rrkjus.UPF
CELL_PARAMETERS
   0.86602500 1.50000000 0.00000000
  -0.86602500 1.50000000 0.00000000
   0.00000000 0.00000000 8.66602500
ATOMIC_POSITIONS (alat)
C        0.000000000   1.000000000   0.000000000
C        0.000000000   2.000000000   0.000000000
K_POINTS automatic
16 16 1 0 0 0 
EOF

========================= > pw.x

cat > $INPUT << EOF
Phonons of graphene
 &inputph
  tr2_ph    = 1.d-14,
  prefix    = '$NAME',
  outdir    = '$OUT_DIR/',
  fildyn    = '$NAME.dyn',
  ldisp     = .true.,
  nq1       = 8,
  nq2       = 8,
  nq3       = 1, 
  amass(1)  = 12.0107,
/
EOF

========================= > ph.x

cat > $INPUT << EOF
 &input
   fildyn  = '$NAME.dyn'
   flfrc   = '$NAME.881.fc'
   zasr    = 'simple'
 /
EOF

========================= > q2r.x


JISEOK KIM, Ph.D.
Postdoctoral Research Associate
Department of Materials Science and Engineering
University of Texas at Dallas
800 W. Campbell Rd. RL10
Richardson, TX 75080
(413)386-6285


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