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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 2:22
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 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
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:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 474 474 120 15666 15666 1952
Max 476 476 121 15668 15668 1953
Sum 1901 1901 481 62669 62669 7809
bravais-lattice index = 1
lattice parameter (alat) = 20.0000 a.u.
unit-cell volume = 8000.0000 (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-08
mixing beta = 0.3500
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 20.000000 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) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Al read from file:
/home/pietro/espresso-svn/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 26.98154 Al( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 62669 G-vectors FFT dimensions: ( 50, 50, 50)
Occupations read from input
2.0000 0.3333 0.3333 0.3333 0.0000 0.0000
Estimated max dynamical RAM per process > 9.54Mb
Estimated total allocated dynamical RAM > 38.17Mb
Initial potential from superposition of free atoms
Check: negative starting charge= -0.005717
starting charge 2.99794, renormalised to 3.00000
negative rho (up, down): 5.721E-03 0.000E+00
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: 9.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 15.00 Ry beta=0.35
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.33E-07, avg # of iterations = 11.0
negative rho (up, down): 2.909E-03 0.000E+00
total cpu time spent up to now is 0.3 secs
total energy = -3.87516236 Ry
Harris-Foulkes estimate = -3.87508899 Ry
estimated scf accuracy < 0.00000728 Ry
iteration # 2 ecut= 15.00 Ry beta=0.35
Davidson diagonalization with overlap
ethr = 2.43E-07, avg # of iterations = 3.0
negative rho (up, down): 3.284E-05 0.000E+00
total cpu time spent up to now is 0.4 secs
total energy = -3.87524740 Ry
Harris-Foulkes estimate = -3.87516257 Ry
estimated scf accuracy < 0.00000286 Ry
iteration # 3 ecut= 15.00 Ry beta=0.35
Davidson diagonalization with overlap
ethr = 9.54E-08, avg # of iterations = 5.0
negative rho (up, down): 9.165E-06 0.000E+00
total cpu time spent up to now is 0.4 secs
total energy = -3.87524880 Ry
Harris-Foulkes estimate = -3.87524796 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 4 ecut= 15.00 Ry beta=0.35
Davidson diagonalization with overlap
ethr = 1.74E-09, avg # of iterations = 3.0
negative rho (up, down): 1.331E-08 0.000E+00
total cpu time spent up to now is 0.5 secs
total energy = -3.87524911 Ry
Harris-Foulkes estimate = -3.87524883 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 5 ecut= 15.00 Ry beta=0.35
Davidson diagonalization with overlap
ethr = 6.28E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 7809 PWs) bands (ev):
-7.5788 -2.5531 -2.5531 -2.5531 -0.4278 0.7011
highest occupied, lowest unoccupied level (ev): -2.5531 -0.4278
! total energy = -3.87524912 Ry
Harris-Foulkes estimate = -3.87524911 Ry
estimated scf accuracy < 1.2E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -3.07453889 Ry
hartree contribution = 1.65114339 Ry
xc contribution = -1.17506967 Ry
ewald contribution = -1.27678394 Ry
convergence has been achieved in 5 iterations
Writing output data file pwscf.save
init_run : 0.06s CPU 0.07s WALL ( 1 calls)
electrons : 0.40s CPU 0.47s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.02s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.28s CPU 0.33s WALL ( 6 calls)
sum_band : 0.04s CPU 0.06s WALL ( 6 calls)
v_of_rho : 0.03s CPU 0.04s WALL ( 6 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.01s WALL ( 13 calls)
cegterg : 0.28s CPU 0.33s WALL ( 6 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.22s CPU 0.25s WALL ( 38 calls)
g_psi : 0.00s CPU 0.00s WALL ( 31 calls)
cdiaghg : 0.01s CPU 0.01s WALL ( 36 calls)
Called by h_psi:
h_psi:pot : 0.22s CPU 0.25s WALL ( 38 calls)
h_psi:calbec : 0.01s CPU 0.00s WALL ( 38 calls)
vloc_psi : 0.21s CPU 0.24s WALL ( 38 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 38 calls)
General routines
calbec : 0.01s CPU 0.00s WALL ( 38 calls)
fft : 0.03s CPU 0.04s WALL ( 25 calls)
fftw : 0.22s CPU 0.26s WALL ( 322 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
Parallel routines
fft_scatter : 0.04s CPU 0.07s WALL ( 347 calls)
PWSCF : 0.50s CPU 0.59s WALL
This run was terminated on: 15: 2:23 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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