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Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23: 6:34
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 & OpenMP), running on 8 processor cores
Number of MPI processes: 4
Threads/MPI process: 2
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
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
Found symmetry operation: I + ( -0.5000 0.0000 0.0000)
This is a supercell, fractional translations are disabled
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 187 187 54 8037 8037 1261
Max 188 188 56 8044 8044 1262
Sum 749 749 221 32157 32157 5047
bravais-lattice index = 0
lattice parameter (alat) = 10.8223 a.u.
unit-cell volume = 2655.9321 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 1
number of electrons = 12.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 80.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
Effective Screening Medium Method
=================================
Boundary Conditions: Metal-Slab-Metal
grid points for fit at edges = 4
celldm(1)= 10.822273 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 2.095374 )
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 0.477242 )
PseudoPot. # 1 for Al read from file:
/Users/otani/ESPRESSO/qe-6.1_stress/pseudo/Al.pbe-n-van.UPF
MD5 check sum: b11ded24487aef5bc42d5c7a2e22a7b6
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 893 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900
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 )
2 Al tau( 2) = ( 0.5000000 0.0000000 0.0000000 )
3 Al tau( 3) = ( 0.0000000 0.5000000 0.0000000 )
4 Al tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
number of k points= 18 Methfessel-Paxton smearing, width (Ry)= 0.0300
cart. coord. in units 2pi/alat
k( 1) = ( 0.0833333 0.0833333 0.0000000), wk = 0.1111111
k( 2) = ( 0.0833333 0.2500000 0.0000000), wk = 0.1111111
k( 3) = ( 0.0833333 0.4166667 0.0000000), wk = 0.1111111
k( 4) = ( 0.0833333 -0.4166667 0.0000000), wk = 0.1111111
k( 5) = ( 0.0833333 -0.2500000 0.0000000), wk = 0.1111111
k( 6) = ( 0.0833333 -0.0833333 0.0000000), wk = 0.1111111
k( 7) = ( 0.2500000 0.0833333 0.0000000), wk = 0.1111111
k( 8) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1111111
k( 9) = ( 0.2500000 0.4166667 0.0000000), wk = 0.1111111
k( 10) = ( 0.2500000 -0.4166667 0.0000000), wk = 0.1111111
k( 11) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.1111111
k( 12) = ( 0.2500000 -0.0833333 0.0000000), wk = 0.1111111
k( 13) = ( 0.4166667 0.0833333 0.0000000), wk = 0.1111111
k( 14) = ( 0.4166667 0.2500000 0.0000000), wk = 0.1111111
k( 15) = ( 0.4166667 0.4166667 0.0000000), wk = 0.1111111
k( 16) = ( 0.4166667 -0.4166667 0.0000000), wk = 0.1111111
k( 17) = ( 0.4166667 -0.2500000 0.0000000), wk = 0.1111111
k( 18) = ( 0.4166667 -0.0833333 0.0000000), wk = 0.1111111
Dense grid: 32157 G-vectors FFT dimensions: ( 32, 32, 72)
Estimated max dynamical RAM per process > 8.92MB
Estimated total allocated dynamical RAM > 35.66MB
Check: negative/imaginary core charge= -0.000012 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge= -0.000169
starting charge 11.99014, renormalised to 12.00000
negative rho (up, down): 1.687E-04 0.000E+00
Starting wfc are 16 randomized atomic wfcs
total cpu time spent up to now is 0.6 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.6
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.68E-04, avg # of iterations = 4.1
negative rho (up, down): 9.433E-05 0.000E+00
total cpu time spent up to now is 2.1 secs
total energy = -49.52107828 Ry
Harris-Foulkes estimate = -49.54041920 Ry
estimated scf accuracy < 0.07836736 Ry
iteration # 2 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.53E-04, avg # of iterations = 1.0
negative rho (up, down): 8.562E-06 0.000E+00
total cpu time spent up to now is 2.6 secs
total energy = -49.51180317 Ry
Harris-Foulkes estimate = -49.52313698 Ry
estimated scf accuracy < 0.02686367 Ry
iteration # 3 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.24E-04, avg # of iterations = 1.6
negative rho (up, down): 1.232E-07 0.000E+00
total cpu time spent up to now is 3.1 secs
total energy = -49.51558863 Ry
Harris-Foulkes estimate = -49.51581593 Ry
estimated scf accuracy < 0.00074740 Ry
iteration # 4 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.23E-06, avg # of iterations = 5.9
negative rho (up, down): 1.098E-08 0.000E+00
total cpu time spent up to now is 4.2 secs
total energy = -49.51665250 Ry
Harris-Foulkes estimate = -49.51665561 Ry
estimated scf accuracy < 0.00003306 Ry
iteration # 5 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.75E-07, avg # of iterations = 4.3
total cpu time spent up to now is 5.0 secs
total energy = -49.51666824 Ry
Harris-Foulkes estimate = -49.51666872 Ry
estimated scf accuracy < 0.00001102 Ry
iteration # 6 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.18E-08, avg # of iterations = 2.4
total cpu time spent up to now is 5.6 secs
total energy = -49.51666936 Ry
Harris-Foulkes estimate = -49.51667001 Ry
estimated scf accuracy < 0.00000115 Ry
iteration # 7 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.60E-09, avg # of iterations = 3.8
total cpu time spent up to now is 6.3 secs
End of self-consistent calculation
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.3506 -7.7751 -7.7751 -6.0666 -6.0665 -5.3114 -4.2893 -3.4162
-2.1233 -2.0759
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.1024 -8.9077 -7.5309 -5.8388 -5.3883 -5.0737 -4.4950 -3.9349
-3.0062 -1.8451
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.6082 -9.8728 -7.0452 -6.3255 -5.3873 -4.7314 -4.6012 -3.9023
-2.6600 -1.3867
k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.6082 -9.8728 -7.0452 -6.3255 -5.3873 -4.7314 -4.6012 -3.9023
-2.6601 -1.3867
k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.1024 -8.9077 -7.5309 -5.8388 -5.3883 -5.0737 -4.4950 -3.9349
-3.0062 -1.8451
k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.3506 -7.7751 -7.7751 -6.0666 -6.0665 -5.3114 -4.2893 -3.4162
-2.1231 -2.0758
k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.1024 -8.9077 -7.5309 -5.8388 -5.3883 -5.0737 -4.4950 -3.9349
-3.0062 -1.8451
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.8547 -8.6633 -8.6633 -6.5087 -4.8363 -4.2730 -4.2730 -2.9596
-2.7723 -2.7723
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.3611 -9.6268 -8.1769 -7.4548 -4.3646 -3.8430 -3.6666 -3.2604
-2.4603 -2.3065
k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.3611 -9.6268 -8.1769 -7.4548 -4.3646 -3.8430 -3.6666 -3.2604
-2.4605 -2.3065
k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.8547 -8.6633 -8.6633 -6.5087 -4.8363 -4.2730 -4.2730 -2.9596
-2.7723 -2.7723
k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.1024 -8.9077 -7.5309 -5.8388 -5.3883 -5.0737 -4.4950 -3.9349
-3.0062 -1.8451
k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.6082 -9.8728 -7.0452 -6.3255 -5.3873 -4.7314 -4.6012 -3.9023
-2.6601 -1.3866
k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.3611 -9.6268 -8.1769 -7.4548 -4.3646 -3.8430 -3.6666 -3.2604
-2.4603 -2.3065
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.8690 -9.1373 -9.1373 -8.4093 -3.8936 -3.1976 -3.1976 -2.5040
-2.1123 -2.0483
k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.8690 -9.1373 -9.1373 -8.4093 -3.8936 -3.1976 -3.1976 -2.5038
-2.1124 -2.0482
k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.3611 -9.6268 -8.1769 -7.4548 -4.3646 -3.8430 -3.6666 -3.2604
-2.4603 -2.3065
k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.6082 -9.8728 -7.0452 -6.3255 -5.3873 -4.7314 -4.6012 -3.9023
-2.6601 -1.3867
the Fermi energy is -4.2499 ev
! total energy = -49.51666983 Ry
Harris-Foulkes estimate = -49.51666975 Ry
estimated scf accuracy < 0.00000010 Ry
The total energy is the sum of the following terms:
one-electron contribution = -144.99471656 Ry
hartree contribution = 73.05709722 Ry
xc contribution = -39.22075664 Ry
ewald contribution = 61.64193118 Ry
smearing contrib. (-TS) = -0.00022502 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000176 -0.00000156 -0.00000071
atom 2 type 1 force = -0.00000160 0.00000045 -0.00000073
atom 3 type 1 force = -0.00000017 0.00000140 0.00000000
atom 4 type 1 force = 0.00000001 -0.00000029 -0.00000008
Total force = 0.000003 Total SCF correction = 0.000018
SCF correction compared to forces is large: reduce conv_thr to get better values
Writing output data file Al001_bc2.save
init_run : 0.44s CPU 0.55s WALL ( 1 calls)
electrons : 4.88s CPU 5.73s WALL ( 1 calls)
forces : 0.15s CPU 0.22s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.28s CPU 0.35s WALL ( 1 calls)
potinit : 0.06s CPU 0.07s WALL ( 1 calls)
Called by electrons:
c_bands : 4.13s CPU 4.77s WALL ( 8 calls)
sum_band : 0.60s CPU 0.75s WALL ( 8 calls)
v_of_rho : 0.14s CPU 0.18s WALL ( 8 calls)
newd : 0.03s CPU 0.05s WALL ( 8 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.07s CPU 0.10s WALL ( 324 calls)
cegterg : 4.05s CPU 4.66s WALL ( 144 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.01s WALL ( 144 calls)
addusdens : 0.04s CPU 0.04s WALL ( 8 calls)
Called by *egterg:
h_psi : 3.31s CPU 4.12s WALL ( 625 calls)
s_psi : 0.11s CPU 0.06s WALL ( 625 calls)
g_psi : 0.02s CPU 0.02s WALL ( 463 calls)
cdiaghg : 0.14s CPU 0.15s WALL ( 589 calls)
Called by h_psi:
h_psi:pot : 3.28s CPU 4.09s WALL ( 625 calls)
h_psi:calbec : 0.13s CPU 0.13s WALL ( 625 calls)
vloc_psi : 3.04s CPU 3.87s WALL ( 625 calls)
add_vuspsi : 0.11s CPU 0.08s WALL ( 625 calls)
General routines
calbec : 0.18s CPU 0.18s WALL ( 841 calls)
fft : 0.11s CPU 0.11s WALL ( 119 calls)
fftw : 3.21s CPU 4.02s WALL ( 10574 calls)
davcio : 0.00s CPU 0.00s WALL ( 18 calls)
Parallel routines
fft_scatter : 1.15s CPU 1.20s WALL ( 10693 calls)
PWSCF : 5.52s CPU 6.56s WALL
This run was terminated on: 23: 6:41 21Aug2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
