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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:15: 6
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-extfor.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
file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
gamma-point specific algorithms are used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1649 1101 277 50541 27609 3407
bravais-lattice index = 1
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-06
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/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 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) = ( 0.1783333 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 > 37.37 MB
Initial potential from superposition of free atoms
Check: negative starting charge= -0.003775
starting charge 9.99996, renormalised to 10.00000
negative rho (up, down): 3.775E-03 0.000E+00
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 1.2 secs
per-process dynamical memory: 30.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
negative rho (up, down): 5.607E-03 0.000E+00
total cpu time spent up to now is 1.3 secs
total energy = -43.49301327 Ry
Harris-Foulkes estimate = -43.62695786 Ry
estimated scf accuracy < 0.20618221 Ry
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.06E-03, avg # of iterations = 4.0
negative rho (up, down): 8.885E-03 0.000E+00
total cpu time spent up to now is 1.5 secs
total energy = -43.48453642 Ry
Harris-Foulkes estimate = -43.65502795 Ry
estimated scf accuracy < 0.40644458 Ry
iteration # 3 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.06E-03, avg # of iterations = 3.0
negative rho (up, down): 4.900E-03 0.000E+00
total cpu time spent up to now is 1.6 secs
total energy = -43.56913650 Ry
Harris-Foulkes estimate = -43.57402117 Ry
estimated scf accuracy < 0.01314920 Ry
iteration # 4 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.31E-04, avg # of iterations = 2.0
negative rho (up, down): 4.695E-03 0.000E+00
total cpu time spent up to now is 1.7 secs
total energy = -43.57091609 Ry
Harris-Foulkes estimate = -43.57130745 Ry
estimated scf accuracy < 0.00094444 Ry
iteration # 5 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.44E-06, avg # of iterations = 4.0
negative rho (up, down): 4.715E-03 0.000E+00
total cpu time spent up to now is 1.9 secs
total energy = -43.57146222 Ry
Harris-Foulkes estimate = -43.57163990 Ry
estimated scf accuracy < 0.00057355 Ry
iteration # 6 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.74E-06, avg # of iterations = 2.0
negative rho (up, down): 4.727E-03 0.000E+00
total cpu time spent up to now is 2.0 secs
total energy = -43.57148848 Ry
Harris-Foulkes estimate = -43.57150874 Ry
estimated scf accuracy < 0.00006220 Ry
iteration # 7 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.22E-07, avg # of iterations = 3.0
negative rho (up, down): 4.727E-03 0.000E+00
total cpu time spent up to now is 2.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-28.8250 -13.3841 -11.3944 -11.3944 -8.3802
highest occupied level (ev): -8.3802
! total energy = -43.57150190 Ry
Harris-Foulkes estimate = -43.57150220 Ry
estimated scf accuracy < 0.00000072 Ry
The total energy is the sum of the following terms:
one-electron contribution = -66.74661056 Ry
hartree contribution = 34.45247999 Ry
xc contribution = -9.88049032 Ry
ewald contribution = -0.93514672 Ry
External forces energy = -0.46173430 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = 0.21566227 0.00000000 0.00000000
atom 2 type 1 force = -0.21566227 0.00000000 0.00000000
Total force = 0.304993 Total SCF correction = 0.003089
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
energy new = -43.5715018971 Ry
new trust radius = 0.2156622705 bohr
new conv_thr = 0.0000010000 Ry
ATOMIC_POSITIONS (bohr)
C 2.355662270 0.000000000 0.000000000
O -0.215662270 0.000000000 0.000000000
Writing output data file pwscf.save
Check: negative starting charge= -0.003775
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.003627
negative rho (up, down): 4.802E-03 0.000E+00
total cpu time spent up to now is 2.5 secs
per-process dynamical memory: 35.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 8.0
negative rho (up, down): 4.045E-03 0.000E+00
total cpu time spent up to now is 2.6 secs
total energy = -43.50881382 Ry
Harris-Foulkes estimate = -43.55586574 Ry
estimated scf accuracy < 0.06905352 Ry
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.91E-04, avg # of iterations = 4.0
negative rho (up, down): 5.283E-03 0.000E+00
total cpu time spent up to now is 2.8 secs
total energy = -43.48519299 Ry
Harris-Foulkes estimate = -43.56386485 Ry
estimated scf accuracy < 0.22127223 Ry
iteration # 3 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.91E-04, avg # of iterations = 3.0
negative rho (up, down): 4.484E-03 0.000E+00
total cpu time spent up to now is 2.9 secs
total energy = -43.52885696 Ry
Harris-Foulkes estimate = -43.53915377 Ry
estimated scf accuracy < 0.03701623 Ry
iteration # 4 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.70E-04, avg # of iterations = 2.0
negative rho (up, down): 4.471E-03 0.000E+00
total cpu time spent up to now is 3.1 secs
total energy = -43.53169725 Ry
Harris-Foulkes estimate = -43.53272217 Ry
estimated scf accuracy < 0.00333015 Ry
iteration # 5 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.33E-05, avg # of iterations = 4.0
negative rho (up, down): 4.370E-03 0.000E+00
total cpu time spent up to now is 3.2 secs
total energy = -43.53333712 Ry
Harris-Foulkes estimate = -43.53369315 Ry
estimated scf accuracy < 0.00170559 Ry
iteration # 6 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.71E-05, avg # of iterations = 1.0
negative rho (up, down): 4.366E-03 0.000E+00
total cpu time spent up to now is 3.3 secs
total energy = -43.53333918 Ry
Harris-Foulkes estimate = -43.53341058 Ry
estimated scf accuracy < 0.00049749 Ry
iteration # 7 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.97E-06, avg # of iterations = 3.0
negative rho (up, down): 4.378E-03 0.000E+00
total cpu time spent up to now is 3.5 secs
total energy = -43.53340332 Ry
Harris-Foulkes estimate = -43.53341065 Ry
estimated scf accuracy < 0.00002594 Ry
iteration # 8 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.59E-07, avg # of iterations = 3.0
negative rho (up, down): 4.378E-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):
-25.7021 -13.5370 -9.6431 -9.6431 -8.7447
highest occupied level (ev): -8.7447
! total energy = -43.53341143 Ry
Harris-Foulkes estimate = -43.53341164 Ry
estimated scf accuracy < 0.00000098 Ry
The total energy is the sum of the following terms:
one-electron contribution = -60.35911848 Ry
hartree contribution = 31.47751961 Ry
xc contribution = -9.53143532 Ry
ewald contribution = -4.56557875 Ry
External forces energy = -0.55479847 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = -0.25339612 0.00000000 0.00000000
atom 2 type 1 force = 0.25339612 0.00000000 0.00000000
Total force = 0.358356 Total SCF correction = 0.001009
number of scf cycles = 2
number of bfgs steps = 1
energy old = -43.5715018971 Ry
energy new = -43.5334114269 Ry
CASE: energy _new > energy _old
new trust radius = 0.0765039257 bohr
new conv_thr = 0.0000010000 Ry
ATOMIC_POSITIONS (bohr)
C 2.216503926 0.000000000 0.000000000
O -0.076503926 0.000000000 0.000000000
Writing output data file pwscf.save
Check: negative starting charge= -0.003627
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.003716
negative rho (up, down): 4.549E-03 0.000E+00
total cpu time spent up to now is 3.9 secs
per-process dynamical memory: 35.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 8.0
negative rho (up, down): 4.827E-03 0.000E+00
total cpu time spent up to now is 4.1 secs
total energy = -43.57492858 Ry
Harris-Foulkes estimate = -43.58977244 Ry
estimated scf accuracy < 0.02233837 Ry
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.23E-04, avg # of iterations = 4.0
negative rho (up, down): 4.997E-03 0.000E+00
total cpu time spent up to now is 4.2 secs
total energy = -43.57558121 Ry
Harris-Foulkes estimate = -43.58692279 Ry
estimated scf accuracy < 0.02321721 Ry
iteration # 3 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.23E-04, avg # of iterations = 3.0
negative rho (up, down): 4.612E-03 0.000E+00
total cpu time spent up to now is 4.4 secs
total energy = -43.58097034 Ry
Harris-Foulkes estimate = -43.58320019 Ry
estimated scf accuracy < 0.00606950 Ry
iteration # 4 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.07E-05, avg # of iterations = 2.0
negative rho (up, down): 4.563E-03 0.000E+00
total cpu time spent up to now is 4.5 secs
total energy = -43.58186390 Ry
Harris-Foulkes estimate = -43.58192073 Ry
estimated scf accuracy < 0.00013325 Ry
iteration # 5 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.33E-06, avg # of iterations = 4.0
negative rho (up, down): 4.571E-03 0.000E+00
total cpu time spent up to now is 4.7 secs
total energy = -43.58205202 Ry
Harris-Foulkes estimate = -43.58210924 Ry
estimated scf accuracy < 0.00023755 Ry
iteration # 6 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.33E-06, avg # of iterations = 2.0
negative rho (up, down): 4.572E-03 0.000E+00
total cpu time spent up to now is 4.8 secs
total energy = -43.58204822 Ry
Harris-Foulkes estimate = -43.58206356 Ry
estimated scf accuracy < 0.00005059 Ry
iteration # 7 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.06E-07, avg # of iterations = 2.0
negative rho (up, down): 4.567E-03 0.000E+00
total cpu time spent up to now is 4.9 secs
total energy = -43.58205444 Ry
Harris-Foulkes estimate = -43.58205506 Ry
estimated scf accuracy < 0.00000298 Ry
iteration # 8 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.98E-08, avg # of iterations = 2.0
negative rho (up, down): 4.572E-03 0.000E+00
total cpu time spent up to now is 5.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-27.6110 -13.4095 -10.6920 -10.6920 -8.5379
highest occupied level (ev): -8.5379
! total energy = -43.58205445 Ry
Harris-Foulkes estimate = -43.58205505 Ry
estimated scf accuracy < 0.00000083 Ry
The total energy is the sum of the following terms:
one-electron contribution = -64.24367017 Ry
hartree contribution = 33.28239037 Ry
xc contribution = -9.73768671 Ry
ewald contribution = -2.38834010 Ry
External forces energy = -0.49474784 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = -0.05164527 0.00000000 0.00000000
atom 2 type 1 force = 0.05164527 0.00000000 0.00000000
Total force = 0.073037 Total SCF correction = 0.002486
number of scf cycles = 3
number of bfgs steps = 1
energy old = -43.5715018971 Ry
energy new = -43.5820544495 Ry
CASE: energy _new < energy _old
new trust radius = 0.0147809747 bohr
new conv_thr = 0.0000005165 Ry
ATOMIC_POSITIONS (bohr)
C 2.201722951 0.000000000 0.000000000
O -0.061722951 0.000000000 0.000000000
Writing output data file pwscf.save
Check: negative starting charge= -0.003716
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.003728
negative rho (up, down): 4.567E-03 0.000E+00
total cpu time spent up to now is 5.3 secs
per-process dynamical memory: 35.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
negative rho (up, down): 4.628E-03 0.000E+00
total cpu time spent up to now is 5.5 secs
total energy = -43.58289316 Ry
Harris-Foulkes estimate = -43.58314031 Ry
estimated scf accuracy < 0.00036465 Ry
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.65E-06, avg # of iterations = 4.0
negative rho (up, down): 4.636E-03 0.000E+00
total cpu time spent up to now is 5.6 secs
total energy = -43.58291518 Ry
Harris-Foulkes estimate = -43.58306309 Ry
estimated scf accuracy < 0.00028462 Ry
iteration # 3 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.85E-06, avg # of iterations = 3.0
negative rho (up, down): 4.601E-03 0.000E+00
total cpu time spent up to now is 5.8 secs
total energy = -43.58298412 Ry
Harris-Foulkes estimate = -43.58302465 Ry
estimated scf accuracy < 0.00011134 Ry
iteration # 4 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.11E-06, avg # of iterations = 2.0
negative rho (up, down): 4.600E-03 0.000E+00
total cpu time spent up to now is 5.9 secs
total energy = -43.58299945 Ry
Harris-Foulkes estimate = -43.58300059 Ry
estimated scf accuracy < 0.00000261 Ry
iteration # 5 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.61E-08, avg # of iterations = 4.0
negative rho (up, down): 4.601E-03 0.000E+00
total cpu time spent up to now is 6.1 secs
total energy = -43.58300274 Ry
Harris-Foulkes estimate = -43.58300362 Ry
estimated scf accuracy < 0.00000361 Ry
iteration # 6 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.61E-08, avg # of iterations = 1.0
negative rho (up, down): 4.601E-03 0.000E+00
total cpu time spent up to now is 6.2 secs
total energy = -43.58300244 Ry
Harris-Foulkes estimate = -43.58300287 Ry
estimated scf accuracy < 0.00000118 Ry
iteration # 7 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.18E-08, avg # of iterations = 3.0
negative rho (up, down): 4.600E-03 0.000E+00
total cpu time spent up to now is 6.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-27.8401 -13.4032 -10.8218 -10.8218 -8.5120
highest occupied level (ev): -8.5120
! total energy = -43.58300270 Ry
Harris-Foulkes estimate = -43.58300279 Ry
estimated scf accuracy < 0.00000011 Ry
The total energy is the sum of the following terms:
one-electron contribution = -64.70394170 Ry
hartree contribution = 33.49624210 Ry
xc contribution = -9.76330818 Ry
ewald contribution = -2.12362549 Ry
External forces energy = -0.48836944 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = -0.01180087 0.00000000 0.00000000
atom 2 type 1 force = 0.01180087 0.00000000 0.00000000
Total force = 0.016689 Total SCF correction = 0.000523
number of scf cycles = 4
number of bfgs steps = 2
energy old = -43.5820544495 Ry
energy new = -43.5830027033 Ry
CASE: energy _new < energy _old
new trust radius = 0.0043777390 bohr
new conv_thr = 0.0000000948 Ry
ATOMIC_POSITIONS (bohr)
C 2.197345212 0.000000000 0.000000000
O -0.057345212 0.000000000 0.000000000
Writing output data file pwscf.save
Check: negative starting charge= -0.003728
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.003731
negative rho (up, down): 4.599E-03 0.000E+00
total cpu time spent up to now is 6.6 secs
per-process dynamical memory: 35.9 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): 4.622E-03 0.000E+00
total cpu time spent up to now is 6.7 secs
total energy = -43.58303924 Ry
Harris-Foulkes estimate = -43.58305843 Ry
estimated scf accuracy < 0.00002582 Ry
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.58E-07, avg # of iterations = 2.0
negative rho (up, down): 4.613E-03 0.000E+00
total cpu time spent up to now is 6.9 secs
total energy = -43.58304469 Ry
Harris-Foulkes estimate = -43.58304727 Ry
estimated scf accuracy < 0.00000417 Ry
iteration # 3 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.17E-08, avg # of iterations = 2.0
negative rho (up, down): 4.612E-03 0.000E+00
total cpu time spent up to now is 7.0 secs
total energy = -43.58304575 Ry
Harris-Foulkes estimate = -43.58304608 Ry
estimated scf accuracy < 0.00000065 Ry
iteration # 4 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.45E-09, avg # of iterations = 2.0
negative rho (up, down): 4.610E-03 0.000E+00
total cpu time spent up to now is 7.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-27.9081 -13.4014 -10.8606 -10.8606 -8.5032
highest occupied level (ev): -8.5032
! total energy = -43.58304589 Ry
Harris-Foulkes estimate = -43.58304589 Ry
estimated scf accuracy < 9.9E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -64.84365395 Ry
hartree contribution = 33.56221929 Ry
xc contribution = -9.77130898 Ry
ewald contribution = -2.04382193 Ry
External forces energy = -0.48648033 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = 0.00114460 0.00000000 0.00000000
atom 2 type 1 force = -0.00114460 0.00000000 0.00000000
Total force = 0.001619 Total SCF correction = 0.000182
SCF correction compared to forces is large: reduce conv_thr to get better values
number of scf cycles = 5
number of bfgs steps = 3
energy old = -43.5830027033 Ry
energy new = -43.5830458894 Ry
CASE: energy _new < energy _old
new trust radius = 0.0003870651 bohr
new conv_thr = 0.0000000100 Ry
ATOMIC_POSITIONS (bohr)
C 2.197732277 0.000000000 0.000000000
O -0.057732277 0.000000000 0.000000000
Writing output data file pwscf.save
Check: negative starting charge= -0.003731
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.003731
negative rho (up, down): 4.610E-03 0.000E+00
total cpu time spent up to now is 7.4 secs
per-process dynamical memory: 35.9 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 = 1.68E-09, avg # of iterations = 1.0
negative rho (up, down): 4.608E-03 0.000E+00
total cpu time spent up to now is 7.6 secs
total energy = -43.58304744 Ry
Harris-Foulkes estimate = -43.58304754 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.63E-09, avg # of iterations = 2.0
negative rho (up, down): 4.609E-03 0.000E+00
total cpu time spent up to now is 7.8 secs
total energy = -43.58304747 Ry
Harris-Foulkes estimate = -43.58304749 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 3 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.93E-10, avg # of iterations = 4.0
negative rho (up, down): 4.609E-03 0.000E+00
total cpu time spent up to now is 7.9 secs
total energy = -43.58304747 Ry
Harris-Foulkes estimate = -43.58304749 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 4 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.57E-10, avg # of iterations = 2.0
negative rho (up, down): 4.609E-03 0.000E+00
total cpu time spent up to now is 8.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-27.9028 -13.4022 -10.8578 -10.8578 -8.5041
highest occupied level (ev): -8.5041
! total energy = -43.58304748 Ry
Harris-Foulkes estimate = -43.58304748 Ry
estimated scf accuracy < 9.3E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -64.83150078 Ry
hartree contribution = 33.55666335 Ry
xc contribution = -9.77065856 Ry
ewald contribution = -2.05090413 Ry
External forces energy = -0.48664735 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = -0.00002120 0.00000000 0.00000000
atom 2 type 1 force = 0.00002120 0.00000000 0.00000000
Total force = 0.000030 Total SCF correction = 0.000061
SCF correction compared to forces is large: reduce conv_thr to get better values
bfgs converged in 6 scf cycles and 4 bfgs steps
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr)
End of BFGS Geometry Optimization
Final energy = -43.5830474799 Ry
Begin final coordinates
ATOMIC_POSITIONS (bohr)
C 2.197732277 0.000000000 0.000000000
O -0.057732277 0.000000000 0.000000000
End final coordinates
Writing output data file pwscf.save
init_run : 1.04s CPU 1.04s WALL ( 1 calls)
electrons : 5.35s CPU 5.38s WALL ( 6 calls)
update_pot : 0.47s CPU 0.47s WALL ( 5 calls)
forces : 0.52s CPU 0.53s WALL ( 6 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.07s CPU 0.07s WALL ( 1 calls)
Called by electrons:
c_bands : 1.17s CPU 1.18s WALL ( 39 calls)
sum_band : 1.94s CPU 1.94s WALL ( 39 calls)
v_of_rho : 0.70s CPU 0.70s WALL ( 44 calls)
newd : 1.24s CPU 1.25s WALL ( 44 calls)
mix_rho : 0.29s CPU 0.30s WALL ( 39 calls)
Called by c_bands:
init_us_2 : 0.05s CPU 0.05s WALL ( 79 calls)
regterg : 1.12s CPU 1.13s WALL ( 39 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 39 calls)
addusdens : 1.27s CPU 1.25s WALL ( 39 calls)
Called by *egterg:
h_psi : 1.00s CPU 0.98s WALL ( 157 calls)
s_psi : 0.02s CPU 0.03s WALL ( 157 calls)
g_psi : 0.01s CPU 0.01s WALL ( 117 calls)
rdiaghg : 0.01s CPU 0.01s WALL ( 150 calls)
Called by h_psi:
h_psi:pot : 0.99s CPU 0.98s WALL ( 157 calls)
h_psi:calbec : 0.05s CPU 0.05s WALL ( 157 calls)
vloc_psi : 0.89s CPU 0.90s WALL ( 157 calls)
add_vuspsi : 0.05s CPU 0.03s WALL ( 157 calls)
General routines
calbec : 0.06s CPU 0.07s WALL ( 220 calls)
fft : 1.12s CPU 1.17s WALL ( 393 calls)
ffts : 0.17s CPU 0.16s WALL ( 83 calls)
fftw : 0.95s CPU 0.93s WALL ( 875 calls)
interpolate : 0.44s CPU 0.47s WALL ( 83 calls)
PWSCF : 8.15s CPU 8.21s WALL
This run was terminated on: 10:15:15 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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