scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/PW/examples/ESM_example/reference/Al001_pbc.out

391 lines
15 KiB
Plaintext
Raw Permalink Blame History

Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23: 6:23
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
=================================
Ordinary Periodic Boundary Conditions
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 = 2.4
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.49E-04, avg # of iterations = 1.7
negative rho (up, down): 1.049E-04 0.000E+00
total cpu time spent up to now is 1.8 secs
total energy = -49.52134522 Ry
Harris-Foulkes estimate = -49.54106766 Ry
estimated scf accuracy < 0.07949827 Ry
iteration # 2 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.62E-04, avg # of iterations = 1.0
negative rho (up, down): 2.172E-05 0.000E+00
total cpu time spent up to now is 2.3 secs
total energy = -49.51374576 Ry
Harris-Foulkes estimate = -49.52355258 Ry
estimated scf accuracy < 0.02458799 Ry
iteration # 3 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.05E-04, avg # of iterations = 1.0
negative rho (up, down): 1.123E-06 0.000E+00
total cpu time spent up to now is 2.8 secs
total energy = -49.51646867 Ry
Harris-Foulkes estimate = -49.51683742 Ry
estimated scf accuracy < 0.00101124 Ry
iteration # 4 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.43E-06, avg # of iterations = 2.6
negative rho (up, down): 1.933E-07 0.000E+00
total cpu time spent up to now is 3.4 secs
total energy = -49.51661936 Ry
Harris-Foulkes estimate = -49.51674442 Ry
estimated scf accuracy < 0.00026902 Ry
iteration # 5 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.24E-06, avg # of iterations = 2.5
total cpu time spent up to now is 4.0 secs
total energy = -49.51666561 Ry
Harris-Foulkes estimate = -49.51666484 Ry
estimated scf accuracy < 0.00000150 Ry
iteration # 6 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.25E-08, avg # of iterations = 3.1
total cpu time spent up to now is 4.6 secs
total energy = -49.51666665 Ry
Harris-Foulkes estimate = -49.51666713 Ry
estimated scf accuracy < 0.00000112 Ry
iteration # 7 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.34E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5.2 secs
End of self-consistent calculation
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
-9.1434 -5.5679 -5.5679 -3.8593 -3.8593 -3.1045 -2.0821 -1.2091
0.0839 0.1309
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
-8.8952 -6.7004 -5.3237 -3.6316 -3.1811 -2.8668 -2.2878 -1.7277
-0.7994 0.3618
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
-8.4010 -7.6655 -4.8380 -4.1183 -3.1801 -2.5242 -2.3943 -1.6954
-0.4530 0.8200
k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev):
-8.4010 -7.6655 -4.8380 -4.1183 -3.1801 -2.5242 -2.3943 -1.6954
-0.4530 0.8200
k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev):
-8.8952 -6.7004 -5.3237 -3.6316 -3.1811 -2.8668 -2.2878 -1.7277
-0.7994 0.3618
k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev):
-9.1434 -5.5679 -5.5679 -3.8593 -3.8593 -3.1045 -2.0821 -1.2091
0.0840 0.1310
k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev):
-8.8952 -6.7004 -5.3237 -3.6316 -3.1811 -2.8668 -2.2878 -1.7277
-0.7994 0.3618
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
-8.6475 -6.4561 -6.4561 -4.3015 -2.6294 -2.0658 -2.0658 -0.7524
-0.5654 -0.5654
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
-8.1539 -7.4195 -5.9697 -5.2475 -2.1577 -1.6357 -1.4598 -1.0532
-0.2534 -0.0997
k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev):
-8.1539 -7.4195 -5.9697 -5.2475 -2.1577 -1.6357 -1.4598 -1.0532
-0.2534 -0.0997
k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev):
-8.6475 -6.4561 -6.4561 -4.3015 -2.6294 -2.0658 -2.0658 -0.7524
-0.5654 -0.5654
k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev):
-8.8952 -6.7004 -5.3237 -3.6316 -3.1811 -2.8668 -2.2878 -1.7277
-0.7994 0.3618
k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev):
-8.4010 -7.6655 -4.8380 -4.1183 -3.1801 -2.5242 -2.3943 -1.6954
-0.4530 0.8200
k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev):
-8.1539 -7.4195 -5.9697 -5.2475 -2.1577 -1.6357 -1.4598 -1.0532
-0.2533 -0.0997
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
-7.6618 -6.9300 -6.9300 -6.2020 -1.6867 -0.9907 -0.9907 -0.2972
0.0947 0.1588
k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev):
-7.6618 -6.9300 -6.9300 -6.2020 -1.6867 -0.9907 -0.9907 -0.2971
0.0947 0.1588
k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev):
-8.1539 -7.4195 -5.9697 -5.2475 -2.1577 -1.6357 -1.4598 -1.0532
-0.2534 -0.0997
k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev):
-8.4010 -7.6655 -4.8380 -4.1183 -3.1801 -2.5242 -2.3943 -1.6954
-0.4530 0.8200
the Fermi energy is -2.0428 ev
! total energy = -49.51666681 Ry
Harris-Foulkes estimate = -49.51666691 Ry
estimated scf accuracy < 0.00000017 Ry
The total energy is the sum of the following terms:
one-electron contribution = -30.15242737 Ry
hartree contribution = 16.60811623 Ry
xc contribution = -39.22060569 Ry
ewald contribution = 3.24847485 Ry
smearing contrib. (-TS) = -0.00022483 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000002 -0.00000031 -0.00000002
atom 2 type 1 force = 0.00000000 0.00000017 0.00000005
atom 3 type 1 force = -0.00000005 0.00000028 0.00000000
atom 4 type 1 force = 0.00000006 -0.00000014 -0.00000003
Total force = 0.000000 Total SCF correction = 0.000003
SCF correction compared to forces is large: reduce conv_thr to get better values
Writing output data file Al001_pbc.save
init_run : 0.51s CPU 0.55s WALL ( 1 calls)
electrons : 4.03s CPU 4.68s WALL ( 1 calls)
forces : 0.10s CPU 0.13s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.40s CPU 0.43s WALL ( 1 calls)
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 3.29s CPU 3.78s WALL ( 8 calls)
sum_band : 0.59s CPU 0.74s WALL ( 8 calls)
v_of_rho : 0.10s CPU 0.10s WALL ( 8 calls)
newd : 0.03s CPU 0.04s 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 : 3.21s CPU 3.67s WALL ( 144 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.01s WALL ( 144 calls)
addusdens : 0.03s CPU 0.04s WALL ( 8 calls)
Called by *egterg:
h_psi : 2.91s CPU 3.47s WALL ( 456 calls)
s_psi : 0.09s CPU 0.05s WALL ( 456 calls)
g_psi : 0.01s CPU 0.02s WALL ( 294 calls)
cdiaghg : 0.08s CPU 0.09s WALL ( 420 calls)
Called by h_psi:
h_psi:pot : 2.89s CPU 3.45s WALL ( 456 calls)
h_psi:calbec : 0.10s CPU 0.10s WALL ( 456 calls)
vloc_psi : 2.70s CPU 3.28s WALL ( 456 calls)
add_vuspsi : 0.09s CPU 0.06s WALL ( 456 calls)
General routines
calbec : 0.15s CPU 0.16s WALL ( 672 calls)
fft : 0.08s CPU 0.09s WALL ( 118 calls)
fftw : 2.91s CPU 3.50s WALL ( 8994 calls)
davcio : 0.00s CPU 0.00s WALL ( 18 calls)
Parallel routines
fft_scatter : 1.11s CPU 1.14s WALL ( 9112 calls)
PWSCF : 4.69s CPU 5.42s WALL
This run was terminated on: 23: 6:28 21Aug2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink