[Pw_forum] ph.x Error in routine phq_readin (1): reading inputph namelist

Kemal Ramic kramic12 at gmail.com
Sat Jun 17 12:36:22 CEST 2017


Dear all,

After searching through mail list, even though there are many posts with
similar error, I havent been able to find the solution to the error. I am
adding my pw.x scf and ph.x file.

Can somebody please help me find the error and thanks in advance,
Kemal.

ph.x input file


PW91 CH2 phonons
 &INPUTPH
  prefix='PEpw91',
  ldisp=.true.,
  fildyn='PEpw91.dyn',
  nq1=4,
  nq2=4,
  nq3=4,
  tr2_ph=1.0d-12,
  amass(1)=1.00794,
  amass(2)=12.011,
  outdir="./PEpw91phx",
 /


pw.x input file:

 &control
    calculation = 'scf'
    pseudo_dir = './'
    prefix='PEpw91',
    verbosity='high',
    restart_mode='from_scratch',
    outdir='./PEpw91',
wf_collect = .true.,
 /

 &system
    ibrav= 8,
    celldm(1)=7.417,
    celldm(2)=2.54,
    celldm(3)=4.939,
    nat=12, ntyp=2,
    ecutwfc=80,
    ecutrho=400.0,
 /

&electrons
    electron_maxstep = 100,
    diagonalization="cg"
    mixing_mode = "plain"
    mixing_beta = 0.5
 /

ATOMIC_SPECIES
 H   1   H.pw91-van_ak.UPF
 C  12   C.pw91-van_ak.UPF
ATOMIC_POSITIONS (crystal)
 H 0.18640000000000 0.25000000000000 0.01150000000000
 H 0.31360000000000 0.75000000000000 0.51150000000000
 H 0.81360000000000 0.75000000000000 0.98850000000000
 H 0.68640000000000 0.25000000000000 0.48850000000000
 H 0.02710000000000 0.25000000000000 0.27760000000000
 H 0.47290000000000 0.75000000000000 0.77760000000000
 H 0.97290000000000 0.75000000000000 0.72240000000000
 H 0.52710000000000 0.25000000000000 0.22240000000000
 C 0.04420000000000 0.25000000000000 0.05990000000000
 C 0.45580000000000 0.75000000000000 0.55990000000000
 C 0.95580000000000 0.75000000000000 0.94010000000000
 C 0.54420000000000 0.25000000000000 0.44010000000000
K_POINTS {automatic}
10 10 10 0 0 0




-- 
Kemal Ramic
PhD Graduate Student
RPI Nuclear Data Research Group
Department of Mechanical, Aerospace, and Nuclear Engineering
Rensselaer Polytechnic Institute, Troy, NY 12180
(330)689-8613
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