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|
Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:37:16
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 4 processors
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
file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
gamma-point specific algorithms are used
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 411 274 68 12632 6898 848
Max 414 276 70 12638 6904 854
Sum 1649 1101 277 50541 27609 3407
bravais-lattice index = 0
lattice parameter (alat) = 12.0000 a.u.
unit-cell volume = 1728.0000 (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 = 24.0000 Ry
charge density cutoff = 144.0000 Ry
convergence threshold = 1.0E-07
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
nstep = 50
celldm(1)= 12.000000 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/pietro/espresso-svn/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/pietro/espresso-svn/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 1.00000 O ( 1.00)
C 4.00 1.00000 C ( 1.00)
8 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.1880000 0.0000000 0.0000000 )
2 O tau( 2) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 25271 G-vectors FFT dimensions: ( 45, 45, 45)
Smooth grid: 13805 G-vectors FFT dimensions: ( 40, 40, 40)
Estimated max dynamical RAM per process > 4.68Mb
Estimated total allocated dynamical RAM > 18.72Mb
Initial potential from superposition of free atoms
Check: negative starting charge= -0.003742
starting charge 9.99996, renormalised to 10.00000
negative rho (up, down): 3.742E-03 0.000E+00
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.7 secs
per-process dynamical memory: 13.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 5.457E-03 0.000E+00
total cpu time spent up to now is 0.7 secs
total energy = -43.00569160 Ry
Harris-Foulkes estimate = -43.13933545 Ry
estimated scf accuracy < 0.20128604 Ry
iteration # 2 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.01E-03, avg # of iterations = 4.0
negative rho (up, down): 1.126E-02 0.000E+00
total cpu time spent up to now is 0.9 secs
total energy = -42.97205789 Ry
Harris-Foulkes estimate = -43.22172221 Ry
estimated scf accuracy < 0.69708829 Ry
iteration # 3 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.01E-03, avg # of iterations = 3.0
negative rho (up, down): 4.948E-03 0.000E+00
total cpu time spent up to now is 0.9 secs
total energy = -43.09499626 Ry
Harris-Foulkes estimate = -43.09748352 Ry
estimated scf accuracy < 0.00766219 Ry
iteration # 4 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.66E-05, avg # of iterations = 2.0
negative rho (up, down): 4.578E-03 0.000E+00
total cpu time spent up to now is 1.0 secs
total energy = -43.09571145 Ry
Harris-Foulkes estimate = -43.09617646 Ry
estimated scf accuracy < 0.00118649 Ry
iteration # 5 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.19E-05, avg # of iterations = 3.0
negative rho (up, down): 4.609E-03 0.000E+00
total cpu time spent up to now is 1.0 secs
total energy = -43.09622678 Ry
Harris-Foulkes estimate = -43.09637987 Ry
estimated scf accuracy < 0.00054793 Ry
iteration # 6 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.48E-06, avg # of iterations = 1.0
negative rho (up, down): 4.621E-03 0.000E+00
total cpu time spent up to now is 1.1 secs
total energy = -43.09619450 Ry
Harris-Foulkes estimate = -43.09625778 Ry
estimated scf accuracy < 0.00019545 Ry
iteration # 7 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.95E-06, avg # of iterations = 3.0
negative rho (up, down): 4.627E-03 0.000E+00
total cpu time spent up to now is 1.1 secs
total energy = -43.09625486 Ry
Harris-Foulkes estimate = -43.09625992 Ry
estimated scf accuracy < 0.00001725 Ry
iteration # 8 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.73E-07, avg # of iterations = 2.0
negative rho (up, down): 4.628E-03 0.000E+00
total cpu time spent up to now is 1.2 secs
total energy = -43.09625734 Ry
Harris-Foulkes estimate = -43.09625774 Ry
estimated scf accuracy < 0.00000233 Ry
iteration # 9 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.33E-08, avg # of iterations = 3.0
negative rho (up, down): 4.628E-03 0.000E+00
total cpu time spent up to now is 1.2 secs
total energy = -43.09625759 Ry
Harris-Foulkes estimate = -43.09625769 Ry
estimated scf accuracy < 0.00000034 Ry
iteration # 10 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.41E-09, avg # of iterations = 3.0
negative rho (up, down): 4.628E-03 0.000E+00
total cpu time spent up to now is 1.3 secs
total energy = -43.09625764 Ry
Harris-Foulkes estimate = -43.09625770 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 11 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.26E-09, avg # of iterations = 2.0
negative rho (up, down): 4.627E-03 0.000E+00
total cpu time spent up to now is 1.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-27.8982 -13.4019 -10.8551 -10.8551 -8.5036
highest occupied level (ev): -8.5036
! total energy = -43.09625764 Ry
Harris-Foulkes estimate = -43.09625767 Ry
estimated scf accuracy < 0.00000004 Ry
The total energy is the sum of the following terms:
one-electron contribution = -64.82286139 Ry
hartree contribution = 33.55249734 Ry
xc contribution = -9.77009386 Ry
ewald contribution = -2.05579972 Ry
convergence has been achieved in 11 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 2 force = -0.21586909 0.00000000 0.00000000
atom 2 type 1 force = 0.21586909 0.00000000 0.00000000
Total force = 0.215869 Total SCF correction = 0.000092
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
energy new = -43.0962576376 Ry
new trust radius = 0.2158690910 bohr
new conv_thr = 0.0000001000 Ry
ATOMIC_POSITIONS (bohr)
C 2.040130909 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
Writing output data file CO.save
Check: negative starting charge= -0.003742
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.003805
negative rho (up, down): 4.684E-03 0.000E+00
total cpu time spent up to now is 1.5 secs
per-process dynamical memory: 14.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.0
negative rho (up, down): 5.192E-03 0.000E+00
total cpu time spent up to now is 1.6 secs
total energy = -43.09139545 Ry
Harris-Foulkes estimate = -43.10567908 Ry
estimated scf accuracy < 0.02449684 Ry
iteration # 2 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.45E-04, avg # of iterations = 2.0
negative rho (up, down): 4.955E-03 0.000E+00
total cpu time spent up to now is 1.6 secs
total energy = -43.09628192 Ry
Harris-Foulkes estimate = -43.09715901 Ry
estimated scf accuracy < 0.00175708 Ry
iteration # 3 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.76E-05, avg # of iterations = 2.0
negative rho (up, down): 4.888E-03 0.000E+00
total cpu time spent up to now is 1.7 secs
total energy = -43.09658665 Ry
Harris-Foulkes estimate = -43.09671990 Ry
estimated scf accuracy < 0.00023369 Ry
iteration # 4 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.34E-06, avg # of iterations = 3.0
negative rho (up, down): 4.845E-03 0.000E+00
total cpu time spent up to now is 1.7 secs
total energy = -43.09662054 Ry
Harris-Foulkes estimate = -43.09671785 Ry
estimated scf accuracy < 0.00022963 Ry
iteration # 5 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.30E-06, avg # of iterations = 2.0
negative rho (up, down): 4.859E-03 0.000E+00
total cpu time spent up to now is 1.8 secs
total energy = -43.09665960 Ry
Harris-Foulkes estimate = -43.09666006 Ry
estimated scf accuracy < 0.00000116 Ry
iteration # 6 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.16E-08, avg # of iterations = 4.0
negative rho (up, down): 4.857E-03 0.000E+00
total cpu time spent up to now is 1.8 secs
total energy = -43.09666294 Ry
Harris-Foulkes estimate = -43.09666483 Ry
estimated scf accuracy < 0.00000491 Ry
iteration # 7 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.16E-08, avg # of iterations = 3.0
negative rho (up, down): 4.856E-03 0.000E+00
total cpu time spent up to now is 1.9 secs
total energy = -43.09666358 Ry
Harris-Foulkes estimate = -43.09666359 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 8 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.11E-09, avg # of iterations = 1.0
negative rho (up, down): 4.856E-03 0.000E+00
total cpu time spent up to now is 1.9 secs
total energy = -43.09666356 Ry
Harris-Foulkes estimate = -43.09666359 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 9 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.01E-09, avg # of iterations = 1.0
negative rho (up, down): 4.856E-03 0.000E+00
total cpu time spent up to now is 2.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-29.6438 -13.3825 -11.8961 -11.8961 -8.2540
highest occupied level (ev): -8.2540
! total energy = -43.09666353 Ry
Harris-Foulkes estimate = -43.09666356 Ry
estimated scf accuracy < 0.00000004 Ry
The total energy is the sum of the following terms:
one-electron contribution = -68.53878253 Ry
hartree contribution = 35.29197503 Ry
xc contribution = -9.98620676 Ry
ewald contribution = 0.13635074 Ry
convergence has been achieved in 9 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 2 force = 0.27832570 0.00000000 0.00000000
atom 2 type 1 force = -0.27832570 0.00000000 0.00000000
Total force = 0.278326 Total SCF correction = 0.000174
number of scf cycles = 2
number of bfgs steps = 1
energy old = -43.0962576376 Ry
energy new = -43.0966635313 Ry
CASE: energy _new > energy _old
new trust radius = 0.1088829449 bohr
new conv_thr = 0.0000001000 Ry
ATOMIC_POSITIONS (bohr)
C 2.147117055 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
Writing output data file CO.save
Check: negative starting charge= -0.003805
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.003773
negative rho (up, down): 4.842E-03 0.000E+00
total cpu time spent up to now is 2.2 secs
per-process dynamical memory: 14.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.0
negative rho (up, down): 4.520E-03 0.000E+00
total cpu time spent up to now is 2.2 secs
total energy = -43.10821916 Ry
Harris-Foulkes estimate = -43.11218673 Ry
estimated scf accuracy < 0.00676019 Ry
iteration # 2 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.76E-05, avg # of iterations = 2.0
negative rho (up, down): 4.658E-03 0.000E+00
total cpu time spent up to now is 2.3 secs
total energy = -43.10959196 Ry
Harris-Foulkes estimate = -43.10983997 Ry
estimated scf accuracy < 0.00050201 Ry
iteration # 3 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.02E-06, avg # of iterations = 2.0
negative rho (up, down): 4.677E-03 0.000E+00
total cpu time spent up to now is 2.3 secs
total energy = -43.10966825 Ry
Harris-Foulkes estimate = -43.10974309 Ry
estimated scf accuracy < 0.00013475 Ry
iteration # 4 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.35E-06, avg # of iterations = 3.0
negative rho (up, down): 4.718E-03 0.000E+00
total cpu time spent up to now is 2.4 secs
total energy = -43.10970195 Ry
Harris-Foulkes estimate = -43.10971898 Ry
estimated scf accuracy < 0.00004377 Ry
iteration # 5 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.38E-07, avg # of iterations = 2.0
negative rho (up, down): 4.714E-03 0.000E+00
total cpu time spent up to now is 2.4 secs
total energy = -43.10970922 Ry
Harris-Foulkes estimate = -43.10970929 Ry
estimated scf accuracy < 0.00000025 Ry
iteration # 6 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.45E-09, avg # of iterations = 4.0
negative rho (up, down): 4.716E-03 0.000E+00
total cpu time spent up to now is 2.5 secs
total energy = -43.10970984 Ry
Harris-Foulkes estimate = -43.10971032 Ry
estimated scf accuracy < 0.00000114 Ry
iteration # 7 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.45E-09, avg # of iterations = 3.0
negative rho (up, down): 4.716E-03 0.000E+00
total cpu time spent up to now is 2.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-28.7620 -13.3833 -11.3569 -11.3569 -8.3870
highest occupied level (ev): -8.3870
! total energy = -43.10971003 Ry
Harris-Foulkes estimate = -43.10971003 Ry
estimated scf accuracy < 5.7E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -66.62245119 Ry
hartree contribution = 34.39338063 Ry
xc contribution = -9.87308934 Ry
ewald contribution = -1.00755013 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 2 force = -0.01606318 0.00000000 0.00000000
atom 2 type 1 force = 0.01606318 0.00000000 0.00000000
Total force = 0.016063 Total SCF correction = 0.000036
number of scf cycles = 3
number of bfgs steps = 1
energy old = -43.0962576376 Ry
energy new = -43.1097100303 Ry
CASE: energy _new < energy _old
new trust radius = 0.0087535272 bohr
new conv_thr = 0.0000000161 Ry
ATOMIC_POSITIONS (bohr)
C 2.138363528 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
Writing output data file CO.save
Check: negative starting charge= -0.003773
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.003775
negative rho (up, down): 4.717E-03 0.000E+00
total cpu time spent up to now is 2.8 secs
per-process dynamical memory: 14.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
negative rho (up, down): 4.739E-03 0.000E+00
total cpu time spent up to now is 2.9 secs
total energy = -43.10975503 Ry
Harris-Foulkes estimate = -43.10977925 Ry
estimated scf accuracy < 0.00004173 Ry
iteration # 2 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.17E-07, avg # of iterations = 2.0
negative rho (up, down): 4.729E-03 0.000E+00
total cpu time spent up to now is 2.9 secs
total energy = -43.10976393 Ry
Harris-Foulkes estimate = -43.10976609 Ry
estimated scf accuracy < 0.00000413 Ry
iteration # 3 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.13E-08, avg # of iterations = 2.0
negative rho (up, down): 4.724E-03 0.000E+00
total cpu time spent up to now is 3.0 secs
total energy = -43.10976473 Ry
Harris-Foulkes estimate = -43.10976480 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 4 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.84E-09, avg # of iterations = 4.0
negative rho (up, down): 4.724E-03 0.000E+00
total cpu time spent up to now is 3.0 secs
total energy = -43.10976477 Ry
Harris-Foulkes estimate = -43.10976497 Ry
estimated scf accuracy < 0.00000075 Ry
iteration # 5 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.84E-09, avg # of iterations = 3.0
negative rho (up, down): 4.724E-03 0.000E+00
total cpu time spent up to now is 3.1 secs
total energy = -43.10976479 Ry
Harris-Foulkes estimate = -43.10976482 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 6 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.40E-10, avg # of iterations = 3.0
negative rho (up, down): 4.724E-03 0.000E+00
total cpu time spent up to now is 3.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-28.8328 -13.3823 -11.3990 -11.3990 -8.3765
highest occupied level (ev): -8.3765
! total energy = -43.10976481 Ry
Harris-Foulkes estimate = -43.10976481 Ry
estimated scf accuracy < 1.9E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -66.77348324 Ry
hartree contribution = 34.46400565 Ry
xc contribution = -9.88185975 Ry
ewald contribution = -0.91842746 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 2 force = 0.00390083 0.00000000 0.00000000
atom 2 type 1 force = -0.00390083 0.00000000 0.00000000
Total force = 0.003901 Total SCF correction = 0.000041
number of scf cycles = 4
number of bfgs steps = 2
energy old = -43.1097100303 Ry
energy new = -43.1097648097 Ry
CASE: energy _new < energy _old
new trust radius = 0.0017103793 bohr
new conv_thr = 0.0000000010 Ry
ATOMIC_POSITIONS (bohr)
C 2.140073907 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
Writing output data file CO.save
Check: negative starting charge= -0.003775
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.003775
negative rho (up, down): 4.724E-03 0.000E+00
total cpu time spent up to now is 3.3 secs
per-process dynamical memory: 14.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta=0.70
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 = 1.61E-08, avg # of iterations = 2.0
negative rho (up, down): 4.720E-03 0.000E+00
total cpu time spent up to now is 3.4 secs
total energy = -43.10976763 Ry
Harris-Foulkes estimate = -43.10976855 Ry
estimated scf accuracy < 0.00000159 Ry
iteration # 2 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.59E-08, avg # of iterations = 2.0
negative rho (up, down): 4.722E-03 0.000E+00
total cpu time spent up to now is 3.4 secs
total energy = -43.10976797 Ry
Harris-Foulkes estimate = -43.10976803 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 3 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.30E-09, avg # of iterations = 2.0
negative rho (up, down): 4.722E-03 0.000E+00
total cpu time spent up to now is 3.5 secs
total energy = -43.10976799 Ry
Harris-Foulkes estimate = -43.10976800 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 4 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.98E-10, avg # of iterations = 4.0
negative rho (up, down): 4.723E-03 0.000E+00
total cpu time spent up to now is 3.5 secs
total energy = -43.10976799 Ry
Harris-Foulkes estimate = -43.10976800 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 5 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.98E-10, avg # of iterations = 2.0
negative rho (up, down): 4.723E-03 0.000E+00
total cpu time spent up to now is 3.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-28.8189 -13.3824 -11.3907 -11.3907 -8.3786
highest occupied level (ev): -8.3786
! total energy = -43.10976799 Ry
Harris-Foulkes estimate = -43.10976799 Ry
estimated scf accuracy < 1.0E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -66.74374710 Ry
hartree contribution = 34.44998693 Ry
xc contribution = -9.88010666 Ry
ewald contribution = -0.93590117 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 2 force = -0.00006320 0.00000000 0.00000000
atom 2 type 1 force = 0.00006320 0.00000000 0.00000000
Total force = 0.000063 Total SCF correction = 0.000008
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, force < 1.0E-03)
End of BFGS Geometry Optimization
Final energy = -43.1097679946 Ry
Begin final coordinates
ATOMIC_POSITIONS (bohr)
C 2.140073907 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
End final coordinates
Writing output data file CO.save
init_run : 0.36s CPU 0.49s WALL ( 1 calls)
electrons : 1.72s CPU 2.00s WALL ( 5 calls)
update_pot : 0.30s CPU 0.35s WALL ( 4 calls)
forces : 0.24s CPU 0.25s WALL ( 5 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.06s CPU 0.07s WALL ( 1 calls)
Called by electrons:
c_bands : 0.40s CPU 0.47s WALL ( 39 calls)
sum_band : 0.63s CPU 0.70s WALL ( 39 calls)
v_of_rho : 0.18s CPU 0.22s WALL ( 43 calls)
newd : 0.36s CPU 0.43s WALL ( 43 calls)
mix_rho : 0.09s CPU 0.09s WALL ( 39 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 79 calls)
regterg : 0.38s CPU 0.45s WALL ( 39 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 39 calls)
addusdens : 0.45s CPU 0.47s WALL ( 39 calls)
Called by *egterg:
h_psi : 0.35s CPU 0.40s WALL ( 145 calls)
s_psi : 0.00s CPU 0.01s WALL ( 145 calls)
g_psi : 0.00s CPU 0.00s WALL ( 105 calls)
rdiaghg : 0.01s CPU 0.01s WALL ( 139 calls)
Called by h_psi:
h_psi:pot : 0.34s CPU 0.40s WALL ( 145 calls)
h_psi:calbec : 0.01s CPU 0.02s WALL ( 145 calls)
vloc_psi : 0.32s CPU 0.37s WALL ( 145 calls)
add_vuspsi : 0.02s CPU 0.01s WALL ( 145 calls)
General routines
calbec : 0.02s CPU 0.02s WALL ( 204 calls)
fft : 0.41s CPU 0.53s WALL ( 385 calls)
ffts : 0.06s CPU 0.06s WALL ( 82 calls)
fftw : 0.33s CPU 0.42s WALL ( 851 calls)
interpolate : 0.16s CPU 0.16s WALL ( 82 calls)
davcio : 0.00s CPU 0.00s WALL ( 5 calls)
Parallel routines
fft_scatter : 0.27s CPU 0.43s WALL ( 1318 calls)
PWSCF : 3.17s CPU 3.74s WALL
This run was terminated on: 13:37:19 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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