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quantum-espresso/PW/examples/ESM_example/reference/Al001_bc1.out

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Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23: 6:28
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: Vacuum-Slab-Vacuum
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 0.4 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.58E-04, avg # of iterations = 4.3
negative rho (up, down): 9.330E-05 0.000E+00
total cpu time spent up to now is 2.0 secs
total energy = -49.52113822 Ry
Harris-Foulkes estimate = -49.54027277 Ry
estimated scf accuracy < 0.07752354 Ry
iteration # 2 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.46E-04, avg # of iterations = 1.0
negative rho (up, down): 8.497E-06 0.000E+00
total cpu time spent up to now is 2.5 secs
total energy = -49.51166366 Ry
Harris-Foulkes estimate = -49.52314146 Ry
estimated scf accuracy < 0.02700307 Ry
iteration # 3 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.25E-04, avg # of iterations = 1.3
negative rho (up, down): 4.205E-07 0.000E+00
total cpu time spent up to now is 3.0 secs
total energy = -49.51549944 Ry
Harris-Foulkes estimate = -49.51574027 Ry
estimated scf accuracy < 0.00076829 Ry
iteration # 4 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.40E-06, avg # of iterations = 5.6
negative rho (up, down): 6.214E-08 0.000E+00
total cpu time spent up to now is 4.1 secs
total energy = -49.51665262 Ry
Harris-Foulkes estimate = -49.51665312 Ry
estimated scf accuracy < 0.00002013 Ry
iteration # 5 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.68E-07, avg # of iterations = 5.3
total cpu time spent up to now is 5.0 secs
total energy = -49.51666920 Ry
Harris-Foulkes estimate = -49.51666842 Ry
estimated scf accuracy < 0.00000538 Ry
iteration # 6 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.49E-08, avg # of iterations = 2.1
total cpu time spent up to now is 5.6 secs
End of self-consistent calculation
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.3477 -7.7722 -7.7722 -6.0637 -6.0637 -5.3081 -4.2864 -3.4133
-2.1203 -2.0725
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.0996 -8.9048 -7.5280 -5.8359 -5.3854 -5.0705 -4.4922 -3.9320
-3.0030 -1.8417
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.6053 -9.8699 -7.0423 -6.3226 -5.3845 -4.7285 -4.5980 -3.8990
-2.6570 -1.3836
k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.6053 -9.8699 -7.0423 -6.3226 -5.3845 -4.7285 -4.5980 -3.8990
-2.6572 -1.3836
k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.0996 -8.9048 -7.5280 -5.8359 -5.3854 -5.0705 -4.4922 -3.9320
-3.0030 -1.8416
k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.3477 -7.7722 -7.7722 -6.0637 -6.0637 -5.3081 -4.2864 -3.4133
-2.1201 -2.0725
k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.0996 -8.9048 -7.5280 -5.8359 -5.3854 -5.0705 -4.4922 -3.9320
-3.0030 -1.8417
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.8518 -8.6604 -8.6604 -6.5058 -4.8331 -4.2702 -4.2701 -2.9567
-2.7690 -2.7690
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.3582 -9.6239 -8.1740 -7.4519 -4.3613 -3.8401 -3.6634 -3.2575
-2.4574 -2.3032
k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.3582 -9.6239 -8.1740 -7.4519 -4.3613 -3.8401 -3.6634 -3.2575
-2.4573 -2.3032
k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.8518 -8.6604 -8.6604 -6.5058 -4.8331 -4.2702 -4.2701 -2.9566
-2.7690 -2.7690
k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.0996 -8.9048 -7.5280 -5.8359 -5.3854 -5.0705 -4.4922 -3.9320
-3.0030 -1.8417
k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.6053 -9.8699 -7.0423 -6.3226 -5.3845 -4.7285 -4.5980 -3.8990
-2.6572 -1.3834
k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.3582 -9.6239 -8.1740 -7.4519 -4.3613 -3.8401 -3.6634 -3.2575
-2.4574 -2.3032
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.8662 -9.1344 -9.1344 -8.4064 -3.8903 -3.1943 -3.1943 -2.5007
-2.1094 -2.0454
k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.8662 -9.1344 -9.1344 -8.4064 -3.8903 -3.1943 -3.1943 -2.5004
-2.1095 -2.0454
k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.3582 -9.6239 -8.1740 -7.4519 -4.3613 -3.8401 -3.6634 -3.2575
-2.4574 -2.3033
k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.6053 -9.8699 -7.0423 -6.3226 -5.3845 -4.7285 -4.5980 -3.8990
-2.6572 -1.3835
the Fermi energy is -4.2469 ev
! total energy = -49.51666959 Ry
Harris-Foulkes estimate = -49.51666972 Ry
estimated scf accuracy < 0.00000070 Ry
The total energy is the sum of the following terms:
one-electron contribution = 30.18424823 Ry
hartree contribution = -14.53156021 Ry
xc contribution = -39.22087884 Ry
ewald contribution = -25.94825331 Ry
smearing contrib. (-TS) = -0.00022547 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000048 -0.00000031 -0.00000523
atom 2 type 1 force = -0.00000086 0.00000398 -0.00000351
atom 3 type 1 force = -0.00000030 -0.00000013 -0.00000468
atom 4 type 1 force = 0.00000068 -0.00000354 -0.00000473
Total force = 0.000011 Total SCF correction = 0.000115
SCF correction compared to forces is large: reduce conv_thr to get better values
Writing output data file Al001_bc1.save
init_run : 0.39s CPU 0.42s WALL ( 1 calls)
electrons : 4.39s CPU 5.15s WALL ( 1 calls)
forces : 0.13s CPU 0.22s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.27s CPU 0.28s WALL ( 1 calls)
potinit : 0.04s CPU 0.05s WALL ( 1 calls)
Called by electrons:
c_bands : 3.72s CPU 4.28s WALL ( 7 calls)
sum_band : 0.53s CPU 0.67s WALL ( 7 calls)
v_of_rho : 0.11s CPU 0.16s WALL ( 7 calls)
newd : 0.03s CPU 0.03s WALL ( 7 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.06s CPU 0.09s WALL ( 288 calls)
cegterg : 3.65s CPU 4.18s WALL ( 126 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.01s WALL ( 126 calls)
addusdens : 0.03s CPU 0.03s WALL ( 7 calls)
Called by *egterg:
h_psi : 2.99s CPU 3.64s WALL ( 546 calls)
s_psi : 0.10s CPU 0.07s WALL ( 546 calls)
g_psi : 0.02s CPU 0.02s WALL ( 402 calls)
cdiaghg : 0.12s CPU 0.13s WALL ( 510 calls)
Called by h_psi:
h_psi:pot : 2.97s CPU 3.62s WALL ( 546 calls)
h_psi:calbec : 0.11s CPU 0.11s WALL ( 546 calls)
vloc_psi : 2.76s CPU 3.43s WALL ( 546 calls)
add_vuspsi : 0.10s CPU 0.07s WALL ( 546 calls)
General routines
calbec : 0.16s CPU 0.17s WALL ( 744 calls)
fft : 0.07s CPU 0.08s WALL ( 106 calls)
fftw : 2.90s CPU 3.55s WALL ( 9502 calls)
davcio : 0.00s CPU 0.00s WALL ( 18 calls)
Parallel routines
fft_scatter : 0.94s CPU 0.98s WALL ( 9608 calls)
PWSCF : 4.97s CPU 5.85s WALL
This run was terminated on: 23: 6:34 21Aug2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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