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Calling PW library interface with these flags:
communicator index: 3
communicator size: 8
nimage: 1
npot: 1
npool: 2
ntaskg: 1
nband: 1
ndiag: 4
input: "/home/akohlmey/compile/espresso-qmmm/COUPLE/tests/metal.pw.in"
Program PWSCF v.5.1.a (svn rev. mpi-refactor) starts on 27Sep2013 at 11:51:40
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 8 processors
K-points division: npool = 2
R & G space division: proc/nbgrp/npool/nimage = 4
Reading input from /home/akohlmey/compile/espresso-qmmm/COUPLE/tests/metal.pw.in
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
Subspace diagonalization in iterative solution of the eigenvalue problem:
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 30 30 9 217 217 41
Max 31 31 10 218 218 44
Sum 121 121 37 869 869 169
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Al read from file:
/home/akohlmey/compile/espresso-qmmm/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000
k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000
k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000
k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000
k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000
k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.00 Mb ( 29, 6)
NL pseudopotentials 0.00 Mb ( 29, 4)
Each V/rho on FFT grid 0.01 Mb ( 900)
Each G-vector array 0.00 Mb ( 217)
G-vector shells 0.00 Mb ( 30)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.01 Mb ( 29, 24)
Each subspace H/S matrix 0.00 Mb ( 12, 12)
Each <psi_i|beta_j> matrix 0.00 Mb ( 4, 6)
Arrays for rho mixing 0.11 Mb ( 900, 8)
Initial potential from superposition of free atoms
starting charge 2.99794, renormalised to 3.00000
Starting wfc are 4 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 3.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.98E-04, avg # of iterations = 1.2
total cpu time spent up to now is 0.3 secs
total energy = -4.18547350 Ry
Harris-Foulkes estimate = -4.18624124 Ry
estimated scf accuracy < 0.00592498 Ry
iteration # 2 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.97E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -4.18546703 Ry
Harris-Foulkes estimate = -4.18549537 Ry
estimated scf accuracy < 0.00046569 Ry
iteration # 3 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.55E-05, avg # of iterations = 1.2
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 107 PWs) bands (ev):
-2.7428 16.7431 20.1796 20.1796 23.2680 24.1724
k = 0.1250 0.1250 0.3750 ( 105 PWs) bands (ev):
-1.5642 13.6751 17.3099 18.8472 20.1257 22.7028
k = 0.1250 0.1250 0.6250 ( 102 PWs) bands (ev):
0.7488 11.5557 13.9822 15.3803 16.8437 20.9947
k = 0.1250 0.1250 0.8750 ( 104 PWs) bands (ev):
4.0828 8.6646 10.5472 14.4194 15.7421 20.0604
k = 0.1250 0.3750 0.3750 ( 100 PWs) bands (ev):
-0.4004 10.5636 15.0575 20.2794 22.2922 22.3024
k = 0.1250 0.3750 0.6250 ( 103 PWs) bands (ev):
1.8826 8.4273 12.9757 15.1047 21.3122 23.4591
k = 0.1250 0.3750 0.8750 ( 104 PWs) bands (ev):
5.1681 7.3418 9.7864 12.0728 20.3592 24.5663
k = 0.1250 0.6250 0.6250 ( 101 PWs) bands (ev):
4.1109 6.2842 10.9033 16.3672 18.2373 26.3764
k = 0.3750 0.3750 0.3750 ( 99 PWs) bands (ev):
0.7475 7.4153 19.3070 19.3070 21.3017 21.3022
k = 0.3750 0.3750 0.6250 ( 103 PWs) bands (ev):
3.0033 5.2361 16.0323 17.3399 19.1721 23.3127
the Fermi energy is 8.3513 ev
! total energy = -4.18546970 Ry
Harris-Foulkes estimate = -4.18546962 Ry
estimated scf accuracy < 0.00000026 Ry
The total energy is the sum of the following terms:
one-electron contribution = 2.94161250 Ry
hartree contribution = 0.01022684 Ry
xc contribution = -1.63496634 Ry
ewald contribution = -5.50183453 Ry
smearing contrib. (-TS) = -0.00050817 Ry
convergence has been achieved in 3 iterations
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -14.54
-0.00009886 0.00000000 0.00000000 -14.54 0.00 0.00
0.00000000 -0.00009886 -0.00000000 0.00 -14.54 -0.00
0.00000000 -0.00000000 -0.00009886 0.00 -0.00 -14.54
Writing output data file pwscf.save
init_run : 0.02s CPU 0.05s WALL ( 1 calls)
electrons : 0.10s CPU 0.24s WALL ( 1 calls)
stress : 0.00s CPU 0.01s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.02s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.09s CPU 0.22s WALL ( 4 calls)
sum_band : 0.00s CPU 0.01s WALL ( 4 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 4 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 4 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 50 calls)
cegterg : 0.08s CPU 0.18s WALL ( 20 calls)
Called by *egterg:
h_psi : 0.01s CPU 0.05s WALL ( 63 calls)
g_psi : 0.00s CPU 0.00s WALL ( 38 calls)
cdiaghg : 0.06s CPU 0.12s WALL ( 53 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.00s WALL ( 63 calls)
General routines
calbec : 0.00s CPU 0.01s WALL ( 68 calls)
fft : 0.00s CPU 0.00s WALL ( 20 calls)
fftw : 0.01s CPU 0.05s WALL ( 798 calls)
davcio : 0.00s CPU 0.00s WALL ( 5 calls)
Parallel routines
fft_scatter : 0.00s CPU 0.04s WALL ( 818 calls)
PWSCF : 0.21s CPU 0.51s WALL
This run was terminated on: 11:51:40 27Sep2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Call to libpwscf finished with exit status 0
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