[Pw_forum] Segmentation fault in Berry Phase calculation

[Eyvaz Isaev]

Hi,

Most likely, you have insufficient memory. 
Try reduce ecutwfc down to 30 Ry, and ecutrho to 360 Ry.  Usually ultrasoft pseudopotentials are 
optimized for the cutoff energy around 30Ry.  Just for test case try 2x2x2 k-mesh.
Are you running a serial (single CPU) or parallel  job?

Bests,
Eyvaz.

----- Original Message ----
From: "yukihiro_okuno at fujifilm.co.jp" <yukihiro_okuno at fujifilm.co.jp>
To: pw_forum at pwscf.org
Sent: Thursday, March 29, 2007 9:53:20 AM
Subject: [Pw_forum] Segmentation fault in Berry Phase calculation


Dear PWScf Users.

I'm now calculationg Berry Phase of PZT with shear stress (
so the structure of crystal is monoclinic) in order to
get piezoelectric coefficient e15.

But when I do the Berry Phase calculation, calculation was crushed
with segmentation fault.

Why such a problem occurs?
Are there any need to correct  memory allocation in the program ?

My enviroment is

compiler Intel FCC 8.1
OS         linux FedoraCore
math lib  mkl721


My input file is as follow
(with the stress = 0 case)

:scf calculation


&control
    calculation  = 'scf',
    restart_mode = 'from_scratch',
    pseudo_dir   = '/home/okuno/PWSCF/espresso-3.2/pseudo/',
    outdir       = './',
    prefix='PZT'
 /
 &system
    ibrav=12
    celldm(1)=7.57696068724
    celldm(2)=2.09
    celldm(3)=1.00
    celldm(4)=0.00
    nat=10
    ntyp=4
    nbnd=44
    ecutwfc=60.0
    ecutrho = 600.0
    occupations = 'fixed'
    degauss=0.00
 /
 &electrons
    conv_thr = 1e-10,
    mixing_beta=0.3,
 /
ATOMIC_SPECIES
  Pb  207.2     pb_ps.uspp.UPF
  Zr  91.224    zr_ps.uspp.UPF
  Ti  47.867    ti_ps.uspp.UPF
  O   15.9994   o_ps.uspp.UPF
ATOMIC_POSITIONS {crystal}
Pb       0.000000000   0.006012264   0.000000000
Pb       0.000000000   0.537853199   0.000000000
Zr       0.500000000   0.244190014   0.500000000
Ti       0.500000000   0.740640879   0.500000000
O        0.500000000   0.951075914   0.500000000
O        0.500000000   0.478306726   0.500000000
O        0.500000000   0.189000664   0.000000000
O        0.000000000   0.189000664   0.500000000
O        0.500000000   0.711889837   0.000000000
O        0.000000000   0.711889837   0.500000000
K_POINTS {automatic}
  6 6 6 0 0 0


For berry phase calculation.

&control
    calculation  = 'nscf'
    restart_mode = 'from_scratch'
    pseudo_dir   = '/home/okuno/PWSCF/espresso-3.2/pseudo/'
    outdir       = './'
    lberry  = .true.
    gdir = 2
    nppstr = 10
    prefix = 'PZT'
 /
 &system
    ibrav=12
    celldm(1)=7.57696068724
    celldm(2)=2.09
    celldm(3)=1.00
    celldm(4)=0.00
    nat=10
    ntyp=4
    nbnd=44
    ecutwfc=60.0
    ecutrho = 600.0
    occupations = 'fixed'
    degauss=0.00
 /
 &electrons
    conv_thr = 1e-8,
    mixing_beta=0.3,
 /
ATOMIC_SPECIES
  Pb  207.2     pb_ps.uspp.UPF
  Zr  91.224    zr_ps.uspp.UPF
  Ti  47.867    ti_ps.uspp.UPF
  O   15.9994   o_ps.uspp.UPF
ATOMIC_POSITIONS {crystal}
Pb       0.000000000   0.006012264   0.000000000
Pb       0.000000000   0.537853199   0.000000000
Zr       0.500000000   0.244190014   0.500000000
Ti       0.500000000   0.740640879   0.500000000
O        0.500000000   0.951075914   0.500000000
O        0.500000000   0.478306726   0.500000000
O        0.500000000   0.189000664   0.000000000
O        0.000000000   0.189000664   0.500000000
O        0.500000000   0.711889837   0.000000000
O        0.000000000   0.711889837   0.500000000
K_POINTS {automatic}
  6 6 6 0 0 0




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