[Pw_forum] The jobs always cut after couple iterations
Ihsan Erikat
ihsanas at yahoo.com
Fri Oct 19 11:15:45 CEST 2012
Dear all
I am trying to study adsorption on 4x2 es using PWSCF v.5.0.1 using this script
#!/bin/bash
#PBS -q batch
#PBS -V
#PBS -N 4x2h
#PBS -j oe
#PBS -l nodes=1:ppn=6,walltime=168:00:00
cd $PBS_O_WORKDIR
module load espresso
mpirun -np 6 pw.x -npools 6 < 4x2h > 4x2h.out2
and the running always stops after few iterations the output file is
Parallel version (MPI), running on 6 processors
K-points division: npool = 6
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
Reading input from standard input
file N.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 10367 3467 885 3144005 605201 78869
bravais-lattice index = 8
lattice parameter (alat) = 20.8382 a.u.
unit-cell volume = 12667.9332 (a.u.)^3
number of atoms/cell = 41
number of atomic types = 2
number of electrons = 365.00
number of Kohn-Sham states= 220
kinetic-energy cutoff = 50.0000 Ry
: charge density cutoff = 600.0000 Ry
convergence threshold = 1.0E-07
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)
EXX-fraction = 0.00
nstep = 50
celldm(1)= 20.838154 celldm(2)= 0.500000 celldm(3)= 2.800000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 0.500000 0.000000 )
a(3) = ( 0.000000 0.000000 2.800000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 2.000000 0.000000 )
b(3) = ( 0.000000 0.000000 0.357143 )
PseudoPot. # 1 for Ir read from file:
./Ir.pbe-n-rrkjus.UPF
MD5 check sum: 10f47d4d639fccc42edbe235d6a20f7b
Pseudo is Ultrasoft + core correction, Zval = 9.0
Generated by new atomic code, or converted to UPF format
: Using radial grid of 1277 points, 3 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for N read from file:
./N.pbe-rrkjus.UPF
MD5 check sum: 0c3fbe5807a93f9ba59d5a7019aa238b
Pseudo is Ultrasoft, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1257 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ir 9.00 192.21700 Ir( 1.00)
N 5.00 14.00674 N ( 1.00)
2 Sym. Ops. (no inversion) found ( 1 have fractional translation)
(note: 2 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
Cartesian axes
site n. atom positions (alat units)
:
1 N tau( 1) = ( 0.1249982 0.1250002 -0.4200000 )
.
.
.
.
41 Ir tau( 41) = ( 0.7500021 0.2500000 0.3494947 )
number of k points= 8 Methfessel-Paxton smearing, width (Ry)= 0.0150
cart. coord. in units 2pi/alat
:
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1111111
k( 2) = ( 0.0000000 0.3333333 0.0000000), wk = 0.2222222
k( 3) = ( 0.0000000 0.6666667 0.0000000), wk = 0.2222222
k( 4) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.1111111
k( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.2222222
k( 6) = ( 0.3333333 0.3333333 0.0000000), wk = 0.4444444
k( 7) = ( 0.3333333 0.6666667 0.0000000), wk = 0.4444444
k( 8) = ( 0.3333333 -1.0000000 0.0000000), wk = 0.2222222
Dense grid: 3144005 G-vectors FFT dimensions: ( 180, 81, 480)
Smooth grid: 605201 G-vectors FFT dimensions: ( 96, 48, 270)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 254.00 Mb ( 75664, 220)
NL pseudopotentials 609.60 Mb ( 75664, 528)
Each V/rho on FFT grid 106.79 Mb (6998400)
Each G-vector array 23.99 Mb (3144005)
G-vector shells 1.15 Mb ( 151170)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1016.00 Mb ( 75664, 880)
Each subspace H/S matrix 11.82 Mb ( 880, 880)
Each <psi_i|beta_j> matrix 1.77 Mb ( 528, 220)
Arrays for rho mixing 854.30 Mb (6998400, 8)
Initial potential from superposition of free atoms
starting charge 364.99404, renormalised to 365.00000
negative rho (up, down): 0.225E-04 0.000E+00
Starting wfc are 364 atomic wfcs
: negative rho (up, down): 0.225E-04 0.000E+00
Starting wfc are 364 atomic wfcs
total cpu time spent up to now is 516.2 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.57E-04, avg # of iterations = 2.6
negative rho (up, down): 0.203E-04 0.000E+00
total cpu time spent up to now is 23323.2 secs
total energy = -2370.26630636 Ry
Harris-Foulkes estimate = -2370.89820074 Ry
estimated scf accuracy < 1.54621035 Ry
iteration # 2 ecut= 50.00 Ry beta=0.30
Davidson diagonalization with overlap
and it stops
please tell me what is the problem
Dr.Ihsan Erikat
assistant Prof.
Jerash University
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