[Pw_forum] A question about Gamma-point calculation

[Chaohao Hu]

Dear Mr Paolo,
Sorry, more details about my input file for LaNi4Al scf and phonon
 calculation in my script file is listed as below.

For scf:
==================================
 &control
    calculation='scf'
    restart_mode='from_scratch',
    tstress = .true.
    tprnfor = .true.
    prefix='lani4al',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
  &system    
    ibrav= 4, celldm(1) =16.4146, celldm(3) =0.4587, nat=  18, ntyp= 3,
    ecutwfc = 24.0, ecutrho = 240.0,
    occupations='smearing', smearing='methfessel-paxton', degauss=0.02
 /
 &electrons
    conv_thr =  1.0d-8
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
 La 138.91 La.pbe-nsp-van.UPF
 Ni 58.69 Ni.pbe-nd-rrkjus.UPF
 Al 26.98 Al.pbe-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
 La 0.0000000 0.0000000 0.0000000
 ...
 ...
K_POINTS {automatic}
 4 4 2 1 1 1
================================

For phonon:
================================
 &inputph
  tr2_ph=1.0d-12,
  prefix='lani4al',
  epsil=.false.,
  amass(1)=138.91,
  amass(2)=58.69,
  amass(3)=26.98,
  outdir='$TMP_DIR/',
  fildyn='lani4al.dynG',
 /
0.0 0.0 0.0
================================
Finally, some error informtion shows in my bash terminal:
================================
  cleaning /home/hchfox/tmp0-1... done
  running the scf calculation... done
  running the phonon calculation at Gamma..../run_lani4al_gamma: line 151:  4032 block error                 $PH_COMMAND <lani4al.phG.in >lani4al.phG.out
 done
================================
What's wrong with it?


>why, nobody can tell for sure on the basis of available information!
>Likely explanations:
>- not enough memory
My computer memory is 2 Gb
>- not enough disk space
I just intall my linux system and leave about 25 Gb space
>- cpu time limit
Maybe it is a reason. But my supercell only contains 18 atoms.
If it is, how to resolve it?  


Thanks in advance.
Best regards,
Chaohao

============================================================
Dr.Ch.H.Hu
Institute of Metal Research,Chinese Academy of Sciences--IMR
Wenhua Road, 72
110016, Shenyang, Liaoning (China)
Phone: +086-024-23971641
Email: chhu at imr.ac.cn