[Pw_forum] posting for gamma phonon

[Axel Kohlmeyer]

On Thu, 17 Jul 2008, Hoonkyung Lee wrote:

please configure your mail program to send
plain ascii text. writing base64 encoded text
_and_ html formatted mails is creating a big 
mess for people using plain text mail programs.
please keep in mind that mailing list processors
modify mails and on top of that encoded mails
get a high spam rating, i.e. less people will
see it. thanks


HL> When I am calculating gamma phonon,
error message is as follows


     Program PHONON    v.3.2.3  starts ...

version 3.2. is outdated. please use 4.0.1.

     Today is 16Jul2008 at 18:14: 3

     Parallel version (MPI)

     Number of processors in use:       2
     R & G space division:  proc/pool =    2

     Ultrasoft (Vanderbilt) Pseudopotentials

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from phq_readin : error #         1
     reading inputph namelist
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...


What is the problem?
I have tried many times as inputph changes,
I can not succeed.
Please help me out!!!

please help yourself. the error message indicates that the
error is in the inputph section. remove the lines one by 
one and the one where the error message goes away is the 
culprit. my guess is the one containing $OUT.

axel

Input files are as follows

#This is relaxing PW file
   &control
      prefix='H2'
      calculation='relax'
      restart_mode='from_scratch'
      pseudo_dir='$PSEUDO'
      outdir='./OUT'
      nstep=130
   /
   &system
      ibrav= 0, celldm(1) =1.889726878, nat=2, ntyp=1, nspin=1
      ecutwfc=35, occupations='smearing', degauss=0.0007353,
      starting_magnetization(1)=0.001
   /
   &electrons
    electron_maxstep=250
    mixing_mode = 'plain'
    mixing_beta = 0.01
    conv_thr = 1.0e-6
   /
   &ions
   /
ATOMIC_SPECIES
 H  1.008   H.pbe-van_bm.UPF
ATOMIC_POSITIONS {angstrom}
H  0.0  0.0  0.0
H  0.75  0.0  0.0
K_POINTS {automatic}
   1   1   1   0  0  0
CELL_PARAMETERS { cubic }
   11.00000  0.00000  0.00000
    0.00000  10.00000  0.00000
    0.00000  0.00000  10.00000

#This is gamma phonon file
 &inputph
  tr2_ph=1.0d-14,
  prefix='H2',
  epsil=.true.,
  amass(1)=1.008,
  outdir='$OUT/',
  fildyn='H2.dynG',
 /
0.0  0.0  0.0



-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.