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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:14:27
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-damped.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
Message from routine setup:
Dynamics, you should have no symmetries
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) = ( 0.1880000 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 > 37.37 MB
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 1.1 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 = 2.0
negative rho (up, down): 5.477E-03 0.000E+00
total cpu time spent up to now is 1.3 secs
total energy = -43.00560028 Ry
Harris-Foulkes estimate = -43.13946473 Ry
estimated scf accuracy < 0.20142084 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): 1.128E-02 0.000E+00
total cpu time spent up to now is 1.4 secs
total energy = -42.97192905 Ry
Harris-Foulkes estimate = -43.22189611 Ry
estimated scf accuracy < 0.69794621 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): 4.952E-03 0.000E+00
total cpu time spent up to now is 1.6 secs
total energy = -43.09499395 Ry
Harris-Foulkes estimate = -43.09749186 Ry
estimated scf accuracy < 0.00768862 Ry
iteration # 4 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.69E-05, avg # of iterations = 2.0
negative rho (up, down): 4.579E-03 0.000E+00
total cpu time spent up to now is 1.7 secs
total energy = -43.09571104 Ry
Harris-Foulkes estimate = -43.09617585 Ry
estimated scf accuracy < 0.00118904 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 1.9 secs
total energy = -43.09622618 Ry
Harris-Foulkes estimate = -43.09637952 Ry
estimated scf accuracy < 0.00054718 Ry
iteration # 6 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.47E-06, avg # of iterations = 1.0
negative rho (up, down): 4.621E-03 0.000E+00
total cpu time spent up to now is 2.0 secs
total energy = -43.09619459 Ry
Harris-Foulkes estimate = -43.09625737 Ry
estimated scf accuracy < 0.00019300 Ry
iteration # 7 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.93E-06, avg # of iterations = 3.0
negative rho (up, down): 4.627E-03 0.000E+00
total cpu time spent up to now is 2.1 secs
total energy = -43.09625490 Ry
Harris-Foulkes estimate = -43.09626006 Ry
estimated scf accuracy < 0.00001788 Ry
iteration # 8 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.79E-07, avg # of iterations = 2.0
negative rho (up, down): 4.628E-03 0.000E+00
total cpu time spent up to now is 2.3 secs
total energy = -43.09625733 Ry
Harris-Foulkes estimate = -43.09625777 Ry
estimated scf accuracy < 0.00000256 Ry
iteration # 9 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.56E-08, avg # of iterations = 3.0
negative rho (up, down): 4.628E-03 0.000E+00
total cpu time spent up to now is 2.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-27.8990 -13.4027 -10.8557 -10.8557 -8.5036
highest occupied level (ev): -8.5036
! total energy = -43.09625738 Ry
Harris-Foulkes estimate = -43.09625770 Ry
estimated scf accuracy < 0.00000039 Ry
convergence has been achieved in 9 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = -0.21576369 0.00000000 0.00000000
atom 2 type 1 force = 0.21576369 0.00000000 0.00000000
Total force = 0.215764 Total SCF correction = 0.000570
Damped Dynamics Calculation
Entering Dynamics: iteration = 1
ATOMIC_POSITIONS (bohr)
C 2.161309101 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
Writing output data file pwscf.save
Check: negative starting charge= -0.003742
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.003769
negative rho (up, down): 4.642E-03 0.000E+00
total cpu time spent up to now is 2.7 secs
per-process dynamical memory: 36.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
negative rho (up, down): 4.835E-03 0.000E+00
total cpu time spent up to now is 2.9 secs
total energy = -43.10825672 Ry
Harris-Foulkes estimate = -43.11074971 Ry
estimated scf accuracy < 0.00435174 Ry
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.35E-05, avg # of iterations = 2.0
negative rho (up, down): 4.752E-03 0.000E+00
total cpu time spent up to now is 3.0 secs
total energy = -43.10912901 Ry
Harris-Foulkes estimate = -43.10942463 Ry
estimated scf accuracy < 0.00053892 Ry
iteration # 3 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.39E-06, avg # of iterations = 2.0
negative rho (up, down): 4.705E-03 0.000E+00
total cpu time spent up to now is 3.1 secs
total energy = -43.10924328 Ry
Harris-Foulkes estimate = -43.10925158 Ry
estimated scf accuracy < 0.00002323 Ry
iteration # 4 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.32E-07, avg # of iterations = 4.0
negative rho (up, down): 4.697E-03 0.000E+00
total cpu time spent up to now is 3.3 secs
total energy = -43.10925024 Ry
Harris-Foulkes estimate = -43.10928148 Ry
estimated scf accuracy < 0.00012258 Ry
iteration # 5 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.32E-07, avg # of iterations = 3.0
negative rho (up, down): 4.701E-03 0.000E+00
total cpu time spent up to now is 3.4 secs
total energy = -43.10925169 Ry
Harris-Foulkes estimate = -43.10925836 Ry
estimated scf accuracy < 0.00001614 Ry
iteration # 6 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.61E-07, avg # of iterations = 3.0
negative rho (up, down): 4.704E-03 0.000E+00
total cpu time spent up to now is 3.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-28.6470 -13.3852 -11.2890 -11.2890 -8.4016
highest occupied level (ev): -8.4016
! total energy = -43.10925498 Ry
Harris-Foulkes estimate = -43.10925531 Ry
estimated scf accuracy < 0.00000042 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = -0.04702064 0.00000000 0.00000000
atom 2 type 1 force = 0.04702064 0.00000000 0.00000000
Total force = 0.047021 Total SCF correction = 0.000602
Entering Dynamics: iteration = 2
<vel(dt)|acc(dt)> = 1.00000000
ATOMIC_POSITIONS (bohr)
C 2.055038410 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
Writing output data file pwscf.save
Check: negative starting charge= -0.003769
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.003800
negative rho (up, down): 4.719E-03 0.000E+00
total cpu time spent up to now is 3.8 secs
per-process dynamical memory: 36.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
negative rho (up, down): 5.003E-03 0.000E+00
total cpu time spent up to now is 4.0 secs
total energy = -43.09901792 Ry
Harris-Foulkes estimate = -43.10284311 Ry
estimated scf accuracy < 0.00652404 Ry
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.52E-05, avg # of iterations = 2.0
negative rho (up, down): 4.883E-03 0.000E+00
total cpu time spent up to now is 4.1 secs
total energy = -43.10034879 Ry
Harris-Foulkes estimate = -43.10058877 Ry
estimated scf accuracy < 0.00048248 Ry
iteration # 3 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.82E-06, avg # of iterations = 2.0
negative rho (up, down): 4.848E-03 0.000E+00
total cpu time spent up to now is 4.2 secs
total energy = -43.10043294 Ry
Harris-Foulkes estimate = -43.10046987 Ry
estimated scf accuracy < 0.00006432 Ry
iteration # 4 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.43E-07, avg # of iterations = 3.0
negative rho (up, down): 4.825E-03 0.000E+00
total cpu time spent up to now is 4.4 secs
total energy = -43.10044299 Ry
Harris-Foulkes estimate = -43.10046877 Ry
estimated scf accuracy < 0.00006082 Ry
iteration # 5 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.08E-07, avg # of iterations = 2.0
negative rho (up, down): 4.834E-03 0.000E+00
total cpu time spent up to now is 4.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-29.5199 -13.3829 -11.8190 -11.8190 -8.2731
highest occupied level (ev): -8.2731
! total energy = -43.10045352 Ry
Harris-Foulkes estimate = -43.10045363 Ry
estimated scf accuracy < 0.00000029 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = 0.22972886 0.00000000 0.00000000
atom 2 type 1 force = -0.22972886 0.00000000 0.00000000
Total force = 0.229729 Total SCF correction = 0.000224
Entering Dynamics: iteration = 3
<vel(dt)|acc(dt)> = -1.00000000
ATOMIC_POSITIONS (bohr)
C 2.111613831 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
Writing output data file pwscf.save
Check: negative starting charge= -0.003800
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.003782
negative rho (up, down): 4.827E-03 0.000E+00
total cpu time spent up to now is 4.8 secs
per-process dynamical memory: 36.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
negative rho (up, down): 4.653E-03 0.000E+00
total cpu time spent up to now is 5.0 secs
total energy = -43.10834553 Ry
Harris-Foulkes estimate = -43.10952579 Ry
estimated scf accuracy < 0.00199952 Ry
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.00E-05, avg # of iterations = 2.0
negative rho (up, down): 4.722E-03 0.000E+00
total cpu time spent up to now is 5.1 secs
total energy = -43.10876348 Ry
Harris-Foulkes estimate = -43.10883933 Ry
estimated scf accuracy < 0.00015055 Ry
iteration # 3 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.51E-06, avg # of iterations = 2.0
negative rho (up, down): 4.740E-03 0.000E+00
total cpu time spent up to now is 5.2 secs
total energy = -43.10879034 Ry
Harris-Foulkes estimate = -43.10880265 Ry
estimated scf accuracy < 0.00002306 Ry
iteration # 4 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.31E-07, avg # of iterations = 3.0
negative rho (up, down): 4.756E-03 0.000E+00
total cpu time spent up to now is 5.4 secs
total energy = -43.10879483 Ry
Harris-Foulkes estimate = -43.10880208 Ry
estimated scf accuracy < 0.00001729 Ry
iteration # 5 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.73E-07, avg # of iterations = 2.0
negative rho (up, down): 4.751E-03 0.000E+00
total cpu time spent up to now is 5.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-29.0510 -13.3798 -11.5296 -11.5296 -8.3451
highest occupied level (ev): -8.3451
! total energy = -43.10879794 Ry
Harris-Foulkes estimate = -43.10879796 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = 0.06931723 0.00000000 0.00000000
atom 2 type 1 force = -0.06931723 0.00000000 0.00000000
Total force = 0.069317 Total SCF correction = 0.000020
Entering Dynamics: iteration = 4
<vel(dt)|acc(dt)> = 1.00000000
ATOMIC_POSITIONS (bohr)
C 2.178918345 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
Writing output data file pwscf.save
Check: negative starting charge= -0.003782
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.003764
negative rho (up, down): 4.746E-03 0.000E+00
total cpu time spent up to now is 5.8 secs
per-process dynamical memory: 36.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
negative rho (up, down): 4.577E-03 0.000E+00
total cpu time spent up to now is 6.0 secs
total energy = -43.10753695 Ry
Harris-Foulkes estimate = -43.10895232 Ry
estimated scf accuracy < 0.00243803 Ry
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.44E-05, avg # of iterations = 2.0
negative rho (up, down): 4.651E-03 0.000E+00
total cpu time spent up to now is 6.1 secs
total energy = -43.10804643 Ry
Harris-Foulkes estimate = -43.10816059 Ry
estimated scf accuracy < 0.00022290 Ry
iteration # 3 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.23E-06, avg # of iterations = 2.0
negative rho (up, down): 4.683E-03 0.000E+00
total cpu time spent up to now is 6.2 secs
total energy = -43.10808784 Ry
Harris-Foulkes estimate = -43.10809655 Ry
estimated scf accuracy < 0.00001679 Ry
iteration # 4 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.68E-07, avg # of iterations = 4.0
negative rho (up, down): 4.694E-03 0.000E+00
total cpu time spent up to now is 6.4 secs
total energy = -43.10808706 Ry
Harris-Foulkes estimate = -43.10810564 Ry
estimated scf accuracy < 0.00005311 Ry
iteration # 5 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.68E-07, avg # of iterations = 3.0
negative rho (up, down): 4.687E-03 0.000E+00
total cpu time spent up to now is 6.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-28.5063 -13.3873 -11.2059 -11.2059 -8.4220
highest occupied level (ev): -8.4220
! total energy = -43.10809419 Ry
Harris-Foulkes estimate = -43.10809441 Ry
estimated scf accuracy < 0.00000036 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = -0.08322947 0.00000000 0.00000000
atom 2 type 1 force = 0.08322947 0.00000000 0.00000000
Total force = 0.083229 Total SCF correction = 0.000632
Entering Dynamics: iteration = 5
<vel(dt)|acc(dt)> = -1.00000000
ATOMIC_POSITIONS (bohr)
C 2.166035881 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
Writing output data file pwscf.save
Check: negative starting charge= -0.003764
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.003768
negative rho (up, down): 4.688E-03 0.000E+00
total cpu time spent up to now is 6.9 secs
per-process dynamical memory: 36.3 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): 4.719E-03 0.000E+00
total cpu time spent up to now is 7.0 secs
total energy = -43.10898535 Ry
Harris-Foulkes estimate = -43.10903872 Ry
estimated scf accuracy < 0.00009066 Ry
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.07E-07, avg # of iterations = 2.0
negative rho (up, down): 4.707E-03 0.000E+00
total cpu time spent up to now is 7.2 secs
total energy = -43.10900360 Ry
Harris-Foulkes estimate = -43.10901149 Ry
estimated scf accuracy < 0.00001401 Ry
iteration # 3 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.40E-07, avg # of iterations = 2.0
negative rho (up, down): 4.697E-03 0.000E+00
total cpu time spent up to now is 7.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-28.6088 -13.3830 -11.2650 -11.2650 -8.4098
highest occupied level (ev): -8.4098
! total energy = -43.10900685 Ry
Harris-Foulkes estimate = -43.10900690 Ry
estimated scf accuracy < 0.00000032 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = -0.05716575 0.00000000 0.00000000
atom 2 type 1 force = 0.05716575 0.00000000 0.00000000
Total force = 0.057166 Total SCF correction = 0.000174
Entering Dynamics: iteration = 6
<vel(dt)|acc(dt)> = 1.00000000
ATOMIC_POSITIONS (bohr)
C 2.140753228 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
Writing output data file pwscf.save
Check: negative starting charge= -0.003768
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.003774
negative rho (up, down): 4.700E-03 0.000E+00
total cpu time spent up to now is 7.6 secs
per-process dynamical memory: 36.3 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): 4.761E-03 0.000E+00
total cpu time spent up to now is 7.7 secs
total energy = -43.10969039 Ry
Harris-Foulkes estimate = -43.10988487 Ry
estimated scf accuracy < 0.00033653 Ry
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.37E-06, avg # of iterations = 2.0
negative rho (up, down): 4.734E-03 0.000E+00
total cpu time spent up to now is 7.9 secs
total energy = -43.10975976 Ry
Harris-Foulkes estimate = -43.10977820 Ry
estimated scf accuracy < 0.00003482 Ry
iteration # 3 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.48E-07, avg # of iterations = 2.0
negative rho (up, down): 4.723E-03 0.000E+00
total cpu time spent up to now is 8.0 secs
total energy = -43.10976646 Ry
Harris-Foulkes estimate = -43.10976749 Ry
estimated scf accuracy < 0.00000217 Ry
iteration # 4 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.17E-08, avg # of iterations = 3.0
negative rho (up, down): 4.719E-03 0.000E+00
total cpu time spent up to now is 8.2 secs
total energy = -43.10976648 Ry
Harris-Foulkes estimate = -43.10976919 Ry
estimated scf accuracy < 0.00000837 Ry
iteration # 5 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.17E-08, avg # of iterations = 4.0
negative rho (up, down): 4.721E-03 0.000E+00
total cpu time spent up to now is 8.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-28.8126 -13.3815 -11.3867 -11.3867 -8.3802
highest occupied level (ev): -8.3802
! total energy = -43.10976719 Ry
Harris-Foulkes estimate = -43.10976742 Ry
estimated scf accuracy < 0.00000027 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = -0.00179638 0.00000000 0.00000000
atom 2 type 1 force = 0.00179638 0.00000000 0.00000000
Total force = 0.001796 Total SCF correction = 0.000589
SCF correction compared to forces is large: reduce conv_thr to get better values
Entering Dynamics: iteration = 7
<vel(dt)|acc(dt)> = 1.00000000
ATOMIC_POSITIONS (bohr)
C 2.115110591 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
Writing output data file pwscf.save
Check: negative starting charge= -0.003774
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.003781
negative rho (up, down): 4.723E-03 0.000E+00
total cpu time spent up to now is 8.6 secs
per-process dynamical memory: 36.3 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): 4.793E-03 0.000E+00
total cpu time spent up to now is 8.7 secs
total energy = -43.10894342 Ry
Harris-Foulkes estimate = -43.10915529 Ry
estimated scf accuracy < 0.00036499 Ry
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.65E-06, avg # of iterations = 2.0
negative rho (up, down): 4.762E-03 0.000E+00
total cpu time spent up to now is 8.8 secs
total energy = -43.10901923 Ry
Harris-Foulkes estimate = -43.10903300 Ry
estimated scf accuracy < 0.00002773 Ry
iteration # 3 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.77E-07, avg # of iterations = 2.0
negative rho (up, down): 4.754E-03 0.000E+00
total cpu time spent up to now is 9.0 secs
total energy = -43.10902396 Ry
Harris-Foulkes estimate = -43.10902655 Ry
estimated scf accuracy < 0.00000442 Ry
iteration # 4 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.42E-08, avg # of iterations = 4.0
negative rho (up, down): 4.747E-03 0.000E+00
total cpu time spent up to now is 9.1 secs
total energy = -43.10902470 Ry
Harris-Foulkes estimate = -43.10902628 Ry
estimated scf accuracy < 0.00000382 Ry
iteration # 5 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.82E-08, avg # of iterations = 2.0
negative rho (up, down): 4.750E-03 0.000E+00
total cpu time spent up to now is 9.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-29.0227 -13.3812 -11.5131 -11.5131 -8.3482
highest occupied level (ev): -8.3482
! total energy = -43.10902539 Ry
Harris-Foulkes estimate = -43.10902540 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = 0.06023025 0.00000000 0.00000000
atom 2 type 1 force = -0.06023025 0.00000000 0.00000000
Total force = 0.060230 Total SCF correction = 0.000056
Entering Dynamics: iteration = 8
<vel(dt)|acc(dt)> = -1.00000000
ATOMIC_POSITIONS (bohr)
C 2.127180324 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
Writing output data file pwscf.save
Check: negative starting charge= -0.003781
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.003778
negative rho (up, down): 4.749E-03 0.000E+00
total cpu time spent up to now is 9.5 secs
per-process dynamical memory: 36.3 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): 4.713E-03 0.000E+00
total cpu time spent up to now is 9.7 secs
total energy = -43.10955328 Ry
Harris-Foulkes estimate = -43.10960346 Ry
estimated scf accuracy < 0.00008548 Ry
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.55E-07, avg # of iterations = 2.0
negative rho (up, down): 4.728E-03 0.000E+00
total cpu time spent up to now is 9.8 secs
total energy = -43.10957201 Ry
Harris-Foulkes estimate = -43.10957598 Ry
estimated scf accuracy < 0.00000768 Ry
iteration # 3 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.68E-08, avg # of iterations = 2.0
negative rho (up, down): 4.736E-03 0.000E+00
total cpu time spent up to now is 9.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-28.9220 -13.3805 -11.4526 -11.4526 -8.3634
highest occupied level (ev): -8.3634
! total energy = -43.10957346 Ry
Harris-Foulkes estimate = -43.10957364 Ry
estimated scf accuracy < 0.00000042 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = 0.03018207 0.00000000 0.00000000
atom 2 type 1 force = -0.03018207 0.00000000 0.00000000
Total force = 0.030182 Total SCF correction = 0.000531
Entering Dynamics: iteration = 9
<vel(dt)|acc(dt)> = 1.00000000
ATOMIC_POSITIONS (bohr)
C 2.144570629 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
Writing output data file pwscf.save
Check: negative starting charge= -0.003778
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.003773
negative rho (up, down): 4.735E-03 0.000E+00
total cpu time spent up to now is 10.2 secs
per-process dynamical memory: 36.3 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): 4.690E-03 0.000E+00
total cpu time spent up to now is 10.4 secs
total energy = -43.10970375 Ry
Harris-Foulkes estimate = -43.10980381 Ry
estimated scf accuracy < 0.00017021 Ry
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.70E-06, avg # of iterations = 2.0
negative rho (up, down): 4.709E-03 0.000E+00
total cpu time spent up to now is 10.5 secs
total energy = -43.10973953 Ry
Harris-Foulkes estimate = -43.10975061 Ry
estimated scf accuracy < 0.00002032 Ry
iteration # 3 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.03E-07, avg # of iterations = 2.0
negative rho (up, down): 4.718E-03 0.000E+00
total cpu time spent up to now is 10.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-28.7792 -13.3817 -11.3676 -11.3676 -8.3830
highest occupied level (ev): -8.3830
! total energy = -43.10974361 Ry
Harris-Foulkes estimate = -43.10974402 Ry
estimated scf accuracy < 0.00000096 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = -0.01076174 0.00000000 0.00000000
atom 2 type 1 force = 0.01076174 0.00000000 0.00000000
Total force = 0.010762 Total SCF correction = 0.000813
Entering Dynamics: iteration = 10
<vel(dt)|acc(dt)> = -1.00000000
ATOMIC_POSITIONS (bohr)
C 2.142564627 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
Writing output data file pwscf.save
Check: negative starting charge= -0.003773
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.003774
negative rho (up, down): 4.718E-03 0.000E+00
total cpu time spent up to now is 10.9 secs
per-process dynamical memory: 36.3 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 = 4.72E-08, avg # of iterations = 2.0
negative rho (up, down): 4.726E-03 0.000E+00
total cpu time spent up to now is 11.1 secs
total energy = -43.10975884 Ry
Harris-Foulkes estimate = -43.10976234 Ry
estimated scf accuracy < 0.00000512 Ry
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.12E-08, avg # of iterations = 2.0
negative rho (up, down): 4.720E-03 0.000E+00
total cpu time spent up to now is 11.3 secs
total energy = -43.10975993 Ry
Harris-Foulkes estimate = -43.10976118 Ry
estimated scf accuracy < 0.00000218 Ry
iteration # 3 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.18E-08, avg # of iterations = 2.0
negative rho (up, down): 4.720E-03 0.000E+00
total cpu time spent up to now is 11.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-28.7994 -13.3835 -11.3791 -11.3791 -8.3809
highest occupied level (ev): -8.3809
! total energy = -43.10976047 Ry
Harris-Foulkes estimate = -43.10976049 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = -0.00582469 0.00000000 0.00000000
atom 2 type 1 force = 0.00582469 0.00000000 0.00000000
Total force = 0.005825 Total SCF correction = 0.000114
Entering Dynamics: iteration = 11
<vel(dt)|acc(dt)> = 1.00000000
ATOMIC_POSITIONS (bohr)
C 2.139519983 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
Writing output data file pwscf.save
Check: negative starting charge= -0.003774
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.003775
negative rho (up, down): 4.721E-03 0.000E+00
total cpu time spent up to now is 11.7 secs
per-process dynamical memory: 36.3 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
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.55E-08, avg # of iterations = 1.0
negative rho (up, down): 4.727E-03 0.000E+00
total cpu time spent up to now is 12.0 secs
total energy = -43.10976664 Ry
Harris-Foulkes estimate = -43.10976925 Ry
estimated scf accuracy < 0.00000459 Ry
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.59E-08, avg # of iterations = 2.0
negative rho (up, down): 4.722E-03 0.000E+00
total cpu time spent up to now is 12.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-28.8213 -13.3817 -11.3917 -11.3917 -8.3738
highest occupied level (ev): -8.3738
! total energy = -43.10976752 Ry
Harris-Foulkes estimate = -43.10976788 Ry
estimated scf accuracy < 0.00000054 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = 0.00132450 0.00000000 0.00000000
atom 2 type 1 force = -0.00132450 0.00000000 0.00000000
Total force = 0.001325 Total SCF correction = 0.000172
SCF correction compared to forces is large: reduce conv_thr to get better values
Entering Dynamics: iteration = 12
<vel(dt)|acc(dt)> = -1.00000000
ATOMIC_POSITIONS (bohr)
C 2.139767533 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
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= -0.003775
negative rho (up, down): 4.722E-03 0.000E+00
total cpu time spent up to now is 12.4 secs
per-process dynamical memory: 36.3 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 = 3.75E-09, avg # of iterations = 1.0
negative rho (up, down): 4.724E-03 0.000E+00
total cpu time spent up to now is 12.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-28.8231 -13.3830 -11.3935 -11.3935 -8.3810
highest occupied level (ev): -8.3810
! total energy = -43.10976774 Ry
Harris-Foulkes estimate = -43.10976805 Ry
estimated scf accuracy < 0.00000039 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = 0.00059445 0.00000000 0.00000000
atom 2 type 1 force = -0.00059445 0.00000000 0.00000000
Total force = 0.000594 Total SCF correction = 0.000409
SCF correction compared to forces is large: reduce conv_thr to get better values
Damped Dynamics: convergence achieved in 12 steps
End of damped dynamics calculation
Final energy = -43.1097677388 Ry
Begin final coordinates
new unit-cell volume = 1728.00000 a.u.^3 ( 256.06318 Ang^3 )
density = 0.01297 g/cm^3
CELL_PARAMETERS (alat= 12.00000000)
1.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 1.000000000
ATOMIC_POSITIONS (bohr)
C 2.139767533 0.000000000 0.000000000
O 0.000000000 0.000000000 0.000000000 0 0 0
End final coordinates
Writing output data file pwscf.save
init_run : 1.01s CPU 1.03s WALL ( 1 calls)
electrons : 7.78s CPU 7.84s WALL ( 13 calls)
update_pot : 1.11s CPU 1.11s WALL ( 12 calls)
forces : 1.12s CPU 1.13s WALL ( 13 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.01s WALL ( 1 calls)
potinit : 0.05s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 1.69s CPU 1.68s WALL ( 58 calls)
sum_band : 2.86s CPU 2.86s WALL ( 58 calls)
v_of_rho : 1.08s CPU 1.09s WALL ( 68 calls)
newd : 1.95s CPU 1.95s WALL ( 68 calls)
mix_rho : 0.38s CPU 0.37s WALL ( 58 calls)
Called by c_bands:
init_us_2 : 0.07s CPU 0.08s WALL ( 117 calls)
regterg : 1.60s CPU 1.60s WALL ( 58 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 58 calls)
addusdens : 1.85s CPU 1.87s WALL ( 58 calls)
Called by *egterg:
h_psi : 1.36s CPU 1.39s WALL ( 213 calls)
s_psi : 0.07s CPU 0.04s WALL ( 213 calls)
g_psi : 0.01s CPU 0.01s WALL ( 154 calls)
rdiaghg : 0.02s CPU 0.01s WALL ( 197 calls)
Called by h_psi:
h_psi:pot : 1.34s CPU 1.38s WALL ( 213 calls)
h_psi:calbec : 0.09s CPU 0.07s WALL ( 213 calls)
vloc_psi : 1.20s CPU 1.27s WALL ( 213 calls)
add_vuspsi : 0.04s CPU 0.04s WALL ( 213 calls)
General routines
calbec : 0.13s CPU 0.11s WALL ( 323 calls)
fft : 1.90s CPU 1.82s WALL ( 610 calls)
ffts : 0.21s CPU 0.23s WALL ( 126 calls)
fftw : 1.22s CPU 1.32s WALL ( 1276 calls)
interpolate : 0.67s CPU 0.71s WALL ( 126 calls)
PWSCF : 12.53s CPU 12.75s WALL
This run was terminated on: 10:14:40 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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