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Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 15: 8:46
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 2 processors
R & G space division: proc/nbgrp/npool/nimage = 2
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 126 126 42 1365 1365 264
Max 127 127 43 1368 1368 267
Sum 253 253 85 2733 2733 531
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 18.0000 Ry
charge density cutoff = 72.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.200000 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 Si read from file:
/home/pietro/espresso-svn/pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
48 Sym. Ops., with inversion, found (24 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 10
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: 2733 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 1.01MB
Estimated total allocated dynamical RAM > 2.01MB
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 4.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 18.00 Ry beta=0.70
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 = 7.76E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -15.84097902 Ry
Harris-Foulkes estimate = -15.86196351 Ry
estimated scf accuracy < 0.06138430 Ry
iteration # 2 ecut= 18.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.67E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -15.84406671 Ry
Harris-Foulkes estimate = -15.84437190 Ry
estimated scf accuracy < 0.00214543 Ry
iteration # 3 ecut= 18.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.68E-05, avg # of iterations = 2.5
total cpu time spent up to now is 0.1 secs
total energy = -15.84451033 Ry
Harris-Foulkes estimate = -15.84454240 Ry
estimated scf accuracy < 0.00007065 Ry
iteration # 4 ecut= 18.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.83E-07, avg # of iterations = 2.2
total cpu time spent up to now is 0.1 secs
total energy = -15.84452622 Ry
Harris-Foulkes estimate = -15.84452930 Ry
estimated scf accuracy < 0.00000678 Ry
iteration # 5 ecut= 18.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.48E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -15.84452724 Ry
Harris-Foulkes estimate = -15.84452726 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 6 ecut= 18.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.23E-10, avg # of iterations = 2.6
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev):
-5.6039 4.6467 5.9568 5.9568
k = 0.1250 0.1250 0.3750 ( 338 PWs) bands (ev):
-5.0584 3.0175 4.9012 4.9909
k = 0.1250 0.1250 0.6250 ( 337 PWs) bands (ev):
-3.9883 1.3106 3.5165 3.9919
k = 0.1250 0.1250 0.8750 ( 343 PWs) bands (ev):
-2.4615 -0.5936 2.7226 3.5069
k = 0.1250 0.3750 0.3750 ( 341 PWs) bands (ev):
-4.5395 1.5909 3.8905 5.4637
k = 0.1250 0.3750 0.6250 ( 340 PWs) bands (ev):
-3.5491 0.3750 2.8565 4.2745
k = 0.1250 0.3750 0.8750 ( 347 PWs) bands (ev):
-2.2719 -0.7033 2.0783 3.2106
k = 0.1250 0.6250 0.6250 ( 344 PWs) bands (ev):
-2.8220 -0.4390 2.1614 4.3230
k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev):
-4.0849 0.2304 5.1432 5.1432
k = 0.3750 0.3750 0.6250 ( 343 PWs) bands (ev):
-3.3347 -0.5842 3.9340 4.6556
highest occupied level (ev): 5.9568
! total energy = -15.84452726 Ry
Harris-Foulkes estimate = -15.84452726 Ry
estimated scf accuracy < 8.6E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.79352707 Ry
hartree contribution = 1.07664111 Ry
xc contribution = -4.81493678 Ry
ewald contribution = -16.89975867 Ry
convergence has been achieved in 6 iterations
Writing output data file si.save
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
electrons : 0.08s CPU 0.08s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.06s CPU 0.06s WALL ( 7 calls)
sum_band : 0.02s CPU 0.02s WALL ( 7 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 7 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.00s WALL ( 150 calls)
cegterg : 0.05s CPU 0.06s WALL ( 70 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.04s CPU 0.05s WALL ( 213 calls)
g_psi : 0.00s CPU 0.00s WALL ( 133 calls)
cdiaghg : 0.00s CPU 0.01s WALL ( 193 calls)
Called by h_psi:
h_psi:pot : 0.04s CPU 0.04s WALL ( 213 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 213 calls)
vloc_psi : 0.04s CPU 0.04s WALL ( 213 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 213 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 213 calls)
fft : 0.00s CPU 0.00s WALL ( 29 calls)
fftw : 0.04s CPU 0.04s WALL ( 1954 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
Parallel routines
fft_scatter : 0.01s CPU 0.01s WALL ( 1983 calls)
PWSCF : 0.16s CPU 0.16s WALL
This run was terminated on: 15: 8:46 7Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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