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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:14:40
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
Serial version
Reading input from relax-el.in
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
Presently no symmetry can be used with electric field
file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 2385 793 193 87655 16879 2103
bravais-lattice index = 1
lattice parameter (alat) = 10.0000 a.u.
unit-cell volume = 1000.0000 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 10.00
number of Kohn-Sham states= 5
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 300.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.5000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
nstep = 50
celldm(1)= 10.000000 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 O read from file:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/O.pz-rrkjus.UPF
MD5 check sum: 24fb942a68ef5d262e498166c462ef4a
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1269 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for C read from file:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/C.pz-rrkjus.UPF
MD5 check sum: a648be5dbf3fafdfb4e35f5396849845
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1425 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
O 6.00 15.99940 O ( 1.00)
C 4.00 12.01070 C ( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 O tau( 1) = ( 0.0000000 0.0000000 -0.1100000 )
2 C tau( 2) = ( 0.0000000 0.0000000 0.1100000 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 87655 G-vectors FFT dimensions: ( 60, 60, 60)
Smooth grid: 16879 G-vectors FFT dimensions: ( 32, 32, 32)
Estimated max dynamical RAM per process > 118.89 MB
Adding external electric field
E field amplitude [Ha a.u.]: 1.0000E-03
Potential amp. 0.0180 Ry
Total length 9.0000 bohr
Initial potential from superposition of free atoms
starting charge 9.99996, renormalised to 10.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 1.5 secs
per-process dynamical memory: 35.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
total cpu time spent up to now is 2.0 secs
total energy = -43.05880401 Ry
Harris-Foulkes estimate = -43.17209775 Ry
estimated scf accuracy < 0.20682944 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 2.07E-03, avg # of iterations = 4.0
negative rho (up, down): 2.589E-04 0.000E+00
total cpu time spent up to now is 2.4 secs
total energy = -43.08760496 Ry
Harris-Foulkes estimate = -43.16506846 Ry
estimated scf accuracy < 0.20572372 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 2.06E-03, avg # of iterations = 2.0
negative rho (up, down): 1.063E-05 0.000E+00
total cpu time spent up to now is 2.8 secs
total energy = -43.11976114 Ry
Harris-Foulkes estimate = -43.12236322 Ry
estimated scf accuracy < 0.00594316 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 5.94E-05, avg # of iterations = 3.0
negative rho (up, down): 4.558E-06 0.000E+00
total cpu time spent up to now is 3.3 secs
total energy = -43.12352614 Ry
Harris-Foulkes estimate = -43.12406769 Ry
estimated scf accuracy < 0.00308951 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 3.09E-05, avg # of iterations = 1.0
total cpu time spent up to now is 3.8 secs
total energy = -43.12242224 Ry
Harris-Foulkes estimate = -43.12359281 Ry
estimated scf accuracy < 0.00209224 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 2.09E-05, avg # of iterations = 2.0
total cpu time spent up to now is 4.2 secs
total energy = -43.12296464 Ry
Harris-Foulkes estimate = -43.12317487 Ry
estimated scf accuracy < 0.00070633 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 7.06E-06, avg # of iterations = 2.0
negative rho (up, down): 1.085E-08 0.000E+00
total cpu time spent up to now is 4.7 secs
total energy = -43.12297547 Ry
Harris-Foulkes estimate = -43.12302115 Ry
estimated scf accuracy < 0.00016452 Ry
iteration # 8 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.65E-06, avg # of iterations = 3.0
total cpu time spent up to now is 5.1 secs
total energy = -43.12301712 Ry
Harris-Foulkes estimate = -43.12301807 Ry
estimated scf accuracy < 0.00000300 Ry
iteration # 9 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 3.00E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.6 secs
total energy = -43.12301761 Ry
Harris-Foulkes estimate = -43.12301786 Ry
estimated scf accuracy < 0.00000091 Ry
iteration # 10 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 9.15E-09, avg # of iterations = 3.0
total cpu time spent up to now is 6.0 secs
total energy = -43.12301773 Ry
Harris-Foulkes estimate = -43.12301775 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 11 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.08E-09, avg # of iterations = 4.0
total cpu time spent up to now is 6.5 secs
total energy = -43.12301774 Ry
Harris-Foulkes estimate = -43.12301780 Ry
estimated scf accuracy < 0.00000043 Ry
iteration # 12 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.08E-09, avg # of iterations = 1.0
total cpu time spent up to now is 6.9 secs
total energy = -43.12301773 Ry
Harris-Foulkes estimate = -43.12301775 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 13 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.08E-09, avg # of iterations = 1.0
total cpu time spent up to now is 7.4 secs
total energy = -43.12301771 Ry
Harris-Foulkes estimate = -43.12301773 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 14 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.08E-09, avg # of iterations = 1.0
total cpu time spent up to now is 7.8 secs
total energy = -43.12301768 Ry
Harris-Foulkes estimate = -43.12301772 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 15 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.07E-09, avg # of iterations = 3.0
total cpu time spent up to now is 8.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev):
-27.8000 -12.8530 -10.5718 -10.5718 -8.0073
highest occupied level (ev): -8.0073
! total energy = -43.12301771 Ry
Harris-Foulkes estimate = -43.12301772 Ry
estimated scf accuracy < 7.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -57.17358204 Ry
hartree contribution = 29.88182871 Ry
xc contribution = -9.81279041 Ry
ewald contribution = -6.03287397 Ry
electric field correction = 0.01440000 Ry
convergence has been achieved in 15 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000006 -0.00000007 0.11753844
atom 2 type 2 force = -0.00000006 0.00000007 -0.11753844
Total force = 0.166224 Total SCF correction = 0.000195
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
energy new = -43.1230177103 Ry
new trust radius = 0.1175384425 bohr
new conv_thr = 0.0000000100 Ry
ATOMIC_POSITIONS (bohr)
O 0.000000063 -0.000000070 -0.982461558
C -0.000000063 0.000000070 0.982461558
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
Adding external electric field
E field amplitude [Ha a.u.]: 1.0000E-03
Potential amp. 0.0180 Ry
Total length 9.0000 bohr
total cpu time spent up to now is 8.9 secs
per-process dynamical memory: 51.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.0
total cpu time spent up to now is 9.4 secs
total energy = -43.07677514 Ry
Harris-Foulkes estimate = -43.09327416 Ry
estimated scf accuracy < 0.02933153 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 2.93E-04, avg # of iterations = 2.0
total cpu time spent up to now is 9.9 secs
total energy = -43.08043707 Ry
Harris-Foulkes estimate = -43.08087293 Ry
estimated scf accuracy < 0.00117402 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.17E-05, avg # of iterations = 3.0
total cpu time spent up to now is 10.4 secs
total energy = -43.08060035 Ry
Harris-Foulkes estimate = -43.08081405 Ry
estimated scf accuracy < 0.00060094 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 6.01E-06, avg # of iterations = 2.0
total cpu time spent up to now is 10.8 secs
total energy = -43.08066536 Ry
Harris-Foulkes estimate = -43.08067685 Ry
estimated scf accuracy < 0.00005978 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 5.98E-07, avg # of iterations = 3.0
total cpu time spent up to now is 11.3 secs
total energy = -43.08065886 Ry
Harris-Foulkes estimate = -43.08069780 Ry
estimated scf accuracy < 0.00008943 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 5.98E-07, avg # of iterations = 3.0
total cpu time spent up to now is 11.8 secs
total energy = -43.08067565 Ry
Harris-Foulkes estimate = -43.08067568 Ry
estimated scf accuracy < 0.00000050 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 5.04E-09, avg # of iterations = 2.0
total cpu time spent up to now is 12.2 secs
total energy = -43.08067584 Ry
Harris-Foulkes estimate = -43.08067585 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 8 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 9.78E-10, avg # of iterations = 2.0
total cpu time spent up to now is 12.7 secs
total energy = -43.08067584 Ry
Harris-Foulkes estimate = -43.08067584 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 9 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 2.72E-10, avg # of iterations = 2.0
total cpu time spent up to now is 13.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev):
-29.7633 -12.8684 -11.7911 -11.7911 -7.7260
highest occupied level (ev): -7.7260
! total energy = -43.08067584 Ry
Harris-Foulkes estimate = -43.08067584 Ry
estimated scf accuracy < 1.3E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -61.30746481 Ry
hartree contribution = 31.81086010 Ry
xc contribution = -10.06403890 Ry
ewald contribution = -3.53396208 Ry
electric field correction = 0.01392985 Ry
convergence has been achieved in 9 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000004 -0.00000004 -0.57554674
atom 2 type 2 force = -0.00000004 0.00000004 0.57554674
Total force = 0.813946 Total SCF correction = 0.000123
number of scf cycles = 2
number of bfgs steps = 1
energy old = -43.1230177103 Ry
energy new = -43.0806758410 Ry
CASE: energy _new > energy _old
new trust radius = 0.0232066672 bohr
new conv_thr = 0.0000000100 Ry
ATOMIC_POSITIONS (bohr)
O 0.000000012 -0.000000014 -1.076793333
C -0.000000012 0.000000014 1.076793333
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
Adding external electric field
E field amplitude [Ha a.u.]: 1.0000E-03
Potential amp. 0.0180 Ry
Total length 9.0000 bohr
total cpu time spent up to now is 13.8 secs
per-process dynamical memory: 51.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 8.0
total cpu time spent up to now is 14.3 secs
total energy = -43.12350353 Ry
Harris-Foulkes estimate = -43.13471658 Ry
estimated scf accuracy < 0.01996795 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 2.00E-04, avg # of iterations = 2.0
total cpu time spent up to now is 14.7 secs
total energy = -43.12620086 Ry
Harris-Foulkes estimate = -43.12646599 Ry
estimated scf accuracy < 0.00083041 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 8.30E-06, avg # of iterations = 3.0
total cpu time spent up to now is 15.2 secs
total energy = -43.12627892 Ry
Harris-Foulkes estimate = -43.12648916 Ry
estimated scf accuracy < 0.00069209 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 6.92E-06, avg # of iterations = 2.0
total cpu time spent up to now is 15.6 secs
total energy = -43.12631976 Ry
Harris-Foulkes estimate = -43.12634949 Ry
estimated scf accuracy < 0.00007920 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 7.92E-07, avg # of iterations = 3.0
total cpu time spent up to now is 16.0 secs
total energy = -43.12634298 Ry
Harris-Foulkes estimate = -43.12639473 Ry
estimated scf accuracy < 0.00020473 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 7.92E-07, avg # of iterations = 2.0
total cpu time spent up to now is 16.5 secs
total energy = -43.12634159 Ry
Harris-Foulkes estimate = -43.12635549 Ry
estimated scf accuracy < 0.00003311 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 3.31E-07, avg # of iterations = 3.0
total cpu time spent up to now is 16.9 secs
total energy = -43.12635022 Ry
Harris-Foulkes estimate = -43.12635064 Ry
estimated scf accuracy < 0.00000180 Ry
iteration # 8 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.80E-08, avg # of iterations = 2.0
total cpu time spent up to now is 17.4 secs
total energy = -43.12635015 Ry
Harris-Foulkes estimate = -43.12635032 Ry
estimated scf accuracy < 0.00000062 Ry
iteration # 9 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 6.22E-09, avg # of iterations = 3.0
total cpu time spent up to now is 17.8 secs
total energy = -43.12635025 Ry
Harris-Foulkes estimate = -43.12635026 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 10 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.87E-10, avg # of iterations = 3.0
total cpu time spent up to now is 18.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev):
-28.1761 -12.8496 -10.7935 -10.7935 -7.9565
highest occupied level (ev): -7.9565
! total energy = -43.12635026 Ry
Harris-Foulkes estimate = -43.12635026 Ry
estimated scf accuracy < 1.6E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -57.93151161 Ry
hartree contribution = 30.23439301 Ry
xc contribution = -9.85766028 Ry
ewald contribution = -5.58587854 Ry
electric field correction = 0.01430717 Ry
convergence has been achieved in 10 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 0.02344701
atom 2 type 2 force = 0.00000000 -0.00000000 -0.02344701
Total force = 0.033159 Total SCF correction = 0.000068
number of scf cycles = 3
number of bfgs steps = 1
energy old = -43.1230177103 Ry
energy new = -43.1263502600 Ry
CASE: energy _new < energy _old
new trust radius = 0.0057829600 bohr
new conv_thr = 0.0000000023 Ry
ATOMIC_POSITIONS (bohr)
O -0.000000001 0.000000001 -1.071010373
C 0.000000001 -0.000000001 1.071010373
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
Adding external electric field
E field amplitude [Ha a.u.]: 1.0000E-03
Potential amp. 0.0180 Ry
Total length 9.0000 bohr
total cpu time spent up to now is 18.9 secs
per-process dynamical memory: 51.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 19.4 secs
total energy = -43.12646412 Ry
Harris-Foulkes estimate = -43.12649566 Ry
estimated scf accuracy < 0.00005710 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 5.71E-07, avg # of iterations = 2.0
total cpu time spent up to now is 19.8 secs
total energy = -43.12647078 Ry
Harris-Foulkes estimate = -43.12647336 Ry
estimated scf accuracy < 0.00000423 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 4.23E-08, avg # of iterations = 2.0
total cpu time spent up to now is 20.3 secs
total energy = -43.12647134 Ry
Harris-Foulkes estimate = -43.12647163 Ry
estimated scf accuracy < 0.00000081 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 8.12E-09, avg # of iterations = 2.0
total cpu time spent up to now is 20.8 secs
total energy = -43.12647144 Ry
Harris-Foulkes estimate = -43.12647147 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.03E-09, avg # of iterations = 2.0
total cpu time spent up to now is 21.3 secs
total energy = -43.12647144 Ry
Harris-Foulkes estimate = -43.12647149 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.03E-09, avg # of iterations = 2.0
total cpu time spent up to now is 21.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev):
-28.2708 -12.8491 -10.8500 -10.8500 -7.9437
highest occupied level (ev): -7.9437
! total energy = -43.12647146 Ry
Harris-Foulkes estimate = -43.12647146 Ry
estimated scf accuracy < 8.0E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -58.12453872 Ry
hartree contribution = 30.32417392 Ry
xc contribution = -9.86916882 Ry
ewald contribution = -5.47122188 Ry
electric field correction = 0.01428404 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.00265915
atom 2 type 2 force = 0.00000000 -0.00000000 0.00265915
Total force = 0.003761 Total SCF correction = 0.000032
number of scf cycles = 4
number of bfgs steps = 2
energy old = -43.1263502600 Ry
energy new = -43.1264714603 Ry
CASE: energy _new < energy _old
new trust radius = 0.0005890469 bohr
new conv_thr = 0.0000000001 Ry
ATOMIC_POSITIONS (bohr)
O 0.000000001 -0.000000001 -1.071599420
C -0.000000001 0.000000001 1.071599420
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
Adding external electric field
E field amplitude [Ha a.u.]: 1.0000E-03
Potential amp. 0.0180 Ry
Total length 9.0000 bohr
total cpu time spent up to now is 22.4 secs
per-process dynamical memory: 54.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.09E-09, avg # of iterations = 1.0
total cpu time spent up to now is 23.1 secs
total energy = -43.12647347 Ry
Harris-Foulkes estimate = -43.12647383 Ry
estimated scf accuracy < 0.00000065 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 6.49E-09, avg # of iterations = 2.0
total cpu time spent up to now is 23.5 secs
total energy = -43.12647355 Ry
Harris-Foulkes estimate = -43.12647356 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 3.30E-10, avg # of iterations = 3.0
total cpu time spent up to now is 24.0 secs
total energy = -43.12647355 Ry
Harris-Foulkes estimate = -43.12647356 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.69E-10, avg # of iterations = 2.0
total cpu time spent up to now is 24.4 secs
total energy = -43.12647356 Ry
Harris-Foulkes estimate = -43.12647356 Ry
estimated scf accuracy < 1.5E-09 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.45E-11, avg # of iterations = 3.0
total cpu time spent up to now is 24.9 secs
total energy = -43.12647356 Ry
Harris-Foulkes estimate = -43.12647356 Ry
estimated scf accuracy < 1.2E-09 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.23E-11, avg # of iterations = 1.0
total cpu time spent up to now is 25.3 secs
total energy = -43.12647356 Ry
Harris-Foulkes estimate = -43.12647356 Ry
estimated scf accuracy < 3.4E-10 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 3.44E-12, avg # of iterations = 3.0
total cpu time spent up to now is 25.8 secs
total energy = -43.12647356 Ry
Harris-Foulkes estimate = -43.12647356 Ry
estimated scf accuracy < 2.0E-10 Ry
iteration # 8 ecut= 25.00 Ry beta= 0.50
Davidson diagonalization with overlap
ethr = 1.96E-12, avg # of iterations = 1.0
total cpu time spent up to now is 26.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev):
-28.2611 -12.8491 -10.8442 -10.8442 -7.9450
highest occupied level (ev): -7.9450
! total energy = -43.12647356 Ry
Harris-Foulkes estimate = -43.12647356 Ry
estimated scf accuracy < 7.0E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -58.10474695 Ry
hartree contribution = 30.31492284 Ry
xc contribution = -9.86797398 Ry
ewald contribution = -5.48296186 Ry
electric field correction = 0.01428640 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 -0.00000000 0.00005899
atom 2 type 2 force = -0.00000000 0.00000000 -0.00005899
Total force = 0.000083 Total SCF correction = 0.000019
SCF correction compared to forces is large: reduce conv_thr to get better values
bfgs converged in 5 scf cycles and 3 bfgs steps
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr)
End of BFGS Geometry Optimization
Final energy = -43.1264735566 Ry
Begin final coordinates
ATOMIC_POSITIONS (bohr)
O 0.000000001 -0.000000001 -1.071599420
C -0.000000001 0.000000001 1.071599420
End final coordinates
Writing output data file pwscf.save
init_run : 1.36s CPU 1.41s WALL ( 1 calls)
electrons : 18.38s CPU 22.01s WALL ( 5 calls)
update_pot : 0.72s CPU 0.73s WALL ( 4 calls)
forces : 1.28s CPU 1.48s WALL ( 5 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.12s CPU 0.12s WALL ( 1 calls)
Called by electrons:
c_bands : 1.21s CPU 1.22s WALL ( 49 calls)
sum_band : 8.80s CPU 10.80s WALL ( 49 calls)
v_of_rho : 2.05s CPU 2.08s WALL ( 53 calls)
newd : 5.38s CPU 7.10s WALL ( 53 calls)
mix_rho : 0.94s CPU 0.96s WALL ( 49 calls)
Called by c_bands:
init_us_2 : 0.10s CPU 0.09s WALL ( 99 calls)
cegterg : 1.11s CPU 1.13s WALL ( 49 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 49 calls)
addusdens : 7.28s CPU 9.24s WALL ( 49 calls)
Called by *egterg:
h_psi : 0.92s CPU 0.93s WALL ( 173 calls)
s_psi : 0.03s CPU 0.05s WALL ( 173 calls)
g_psi : 0.02s CPU 0.01s WALL ( 123 calls)
cdiaghg : 0.00s CPU 0.01s WALL ( 167 calls)
Called by h_psi:
h_psi:pot : 0.92s CPU 0.92s WALL ( 173 calls)
h_psi:calbec : 0.05s CPU 0.06s WALL ( 173 calls)
vloc_psi : 0.80s CPU 0.81s WALL ( 173 calls)
add_vuspsi : 0.07s CPU 0.05s WALL ( 173 calls)
General routines
calbec : 0.08s CPU 0.09s WALL ( 242 calls)
fft : 3.34s CPU 3.42s WALL ( 475 calls)
ffts : 0.09s CPU 0.07s WALL ( 102 calls)
fftw : 0.67s CPU 0.65s WALL ( 1693 calls)
interpolate : 0.95s CPU 0.95s WALL ( 102 calls)
PWSCF : 22.53s CPU 26.60s WALL
This run was terminated on: 10:15: 6 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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