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Program PWSCF v.6.2 starts on 22Jan2018 at 22: 6:11
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Reading input from x3lyp-h2o.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
IMPORTANT: XC functional enforced from input :
Exchange-correlation = X3LYP ( 9 14 28 13 0 0)
EXX-fraction = 0.22
Any further DFT definition will be discarded
Please, verify this is what you really want
gamma-point specific algorithms are used
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: grid of k+q points same as grid of k-points
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 917 917 227 41757 41757 5201
Max 920 920 230 41764 41764 5206
Sum 3673 3673 917 167037 167037 20815
bravais-lattice index = 1
lattice parameter (alat) = 12.0000 a.u.
unit-cell volume = 1728.0000 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
cutoff for Fock operator = 160.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = X3LYP ( 9 14 28 13 0 0)
EXX-fraction = 0.22
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/espresso/pseudo/O.blyp-mt.UPF
MD5 check sum: c45e57fb60a4aba32d51192b46cad255
Pseudo is Norm-conserving, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 285 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for H read from file:
/home/giannozz/espresso/pseudo/H.blyp-vbc.UPF
MD5 check sum: 64d25ad537c4b939b17faee1147b797b
Pseudo is Norm-conserving, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 243 points, 0 beta functions with:
atomic species valence mass pseudopotential
O 6.00 16.00000 O ( 1.00)
H 1.00 1.00000 H ( 1.00)
2 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 O tau( 1) = ( 0.0008250 0.0008250 0.0000000 )
2 H tau( 2) = ( 0.1527083 -0.0186917 -0.0000083 )
3 H tau( 3) = ( -0.0186917 0.1527083 0.0000167 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
Estimated max dynamical RAM per process > 24.63 MB
Estimated total dynamical RAM > 98.51 MB
Initial potential from superposition of free atoms
Check: negative starting charge= -0.004488
starting charge 7.99998, renormalised to 8.00000
negative rho (up, down): 4.488E-03 0.000E+00
Starting wfc are 6 randomized atomic wfcs
total cpu time spent up to now is 0.7 secs
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 1.186E-03 0.000E+00
total cpu time spent up to now is 1.2 secs
total energy = -34.20916265 Ry
Harris-Foulkes estimate = -34.60161351 Ry
estimated scf accuracy < 0.51922370 Ry
iteration # 2 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.49E-03, avg # of iterations = 3.0
negative rho (up, down): 5.387E-04 0.000E+00
total cpu time spent up to now is 1.8 secs
total energy = -34.31415145 Ry
Harris-Foulkes estimate = -34.58977534 Ry
estimated scf accuracy < 0.58963132 Ry
iteration # 3 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.49E-03, avg # of iterations = 2.0
negative rho (up, down): 7.054E-05 0.000E+00
total cpu time spent up to now is 2.3 secs
total energy = -34.43693874 Ry
Harris-Foulkes estimate = -34.43830852 Ry
estimated scf accuracy < 0.00566653 Ry
iteration # 4 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.08E-05, avg # of iterations = 2.0
negative rho (up, down): 1.525E-08 0.000E+00
total cpu time spent up to now is 2.9 secs
total energy = -34.43831330 Ry
Harris-Foulkes estimate = -34.43850870 Ry
estimated scf accuracy < 0.00069483 Ry
iteration # 5 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.69E-06, avg # of iterations = 2.0
negative rho (up, down): 1.363E-07 0.000E+00
total cpu time spent up to now is 3.4 secs
total energy = -34.43835522 Ry
Harris-Foulkes estimate = -34.43837964 Ry
estimated scf accuracy < 0.00005081 Ry
iteration # 6 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.35E-07, avg # of iterations = 2.0
total cpu time spent up to now is 3.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-24.6106 -12.5838 -8.8098 -6.7847
highest occupied level (ev): -6.7847
! total energy = -34.43836580 Ry
Harris-Foulkes estimate = -34.43836485 Ry
estimated scf accuracy < 0.00000040 Ry
convergence has been achieved in 6 iterations
Using ACE for calculation of exact exchange
EXX grid: 29447 G-vectors FFT dimensions: ( 50, 50, 50)
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 4.4 secs
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.35E-07, avg # of iterations = 4.0
total cpu time spent up to now is 5.0 secs
total energy = -34.37973488 Ry
Harris-Foulkes estimate = -34.37984778 Ry
estimated scf accuracy < 0.00020291 Ry
iteration # 2 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.54E-06, avg # of iterations = 2.0
total cpu time spent up to now is 5.5 secs
total energy = -34.37974064 Ry
Harris-Foulkes estimate = -34.37975794 Ry
estimated scf accuracy < 0.00002472 Ry
iteration # 3 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.09E-07, avg # of iterations = 2.0
total cpu time spent up to now is 6.1 secs
total energy = -34.37974493 Ry
Harris-Foulkes estimate = -34.37975169 Ry
estimated scf accuracy < 0.00001118 Ry
iteration # 4 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.40E-07, avg # of iterations = 2.0
total cpu time spent up to now is 6.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-27.3738 -14.1225 -10.3932 -8.3488
highest occupied level (ev): -8.3488
! total energy = -34.37974708 Ry
Harris-Foulkes estimate = -34.37974724 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 4 iterations
Using ACE for calculation of exact exchange
total energy = -34.37981971 Ry
Harris-Foulkes estimate = -34.37981987 Ry
est. exchange err (dexx) = 0.00007263 Ry
- averaged Fock potential = 3.41215217 Ry
+ Fock energy (ACE) = -1.70749032 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 6.7 secs
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.40E-07, avg # of iterations = 2.0
total cpu time spent up to now is 7.2 secs
total energy = -34.37982429 Ry
Harris-Foulkes estimate = -34.37982623 Ry
estimated scf accuracy < 0.00000186 Ry
iteration # 2 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.32E-08, avg # of iterations = 2.0
total cpu time spent up to now is 7.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-27.3681 -14.1140 -10.3878 -8.3422
highest occupied level (ev): -8.3422
! total energy = -34.37982420 Ry
Harris-Foulkes estimate = -34.37982489 Ry
estimated scf accuracy < 0.00000063 Ry
convergence has been achieved in 2 iterations
Using ACE for calculation of exact exchange
!! total energy = -34.37982467 Ry
Harris-Foulkes estimate = -34.37982536 Ry
est. exchange err (dexx) = 0.00000047 Ry
- averaged Fock potential = 3.41511885 Ry
+ Fock energy (ACE) = -1.70762901 Ry
EXX self-consistency reached
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01928957 0.01928957 0.00000000
atom 2 type 2 force = -0.02235010 0.00306053 0.00000199
atom 3 type 2 force = 0.00306053 -0.02235010 -0.00000199
Total force = 0.041976 Total SCF correction = 0.000518
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
energy new = -34.3798246716 Ry
new trust radius = 0.0272795729 bohr
new conv_thr = 0.0000010000 Ry
ATOMIC_POSITIONS (bohr)
O 0.029189571 0.029189571 0.000000000
H 1.810149895 -0.221239466 -0.000098010
H -0.221239466 1.810149895 0.000198010
Writing output data file pwscf.save
Check: negative starting charge= -0.004488
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.004489
negative rho (up, down): 2.016E-03 0.000E+00
total cpu time spent up to now is 8.4 secs
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
negative rho (up, down): 3.079E-04 0.000E+00
total cpu time spent up to now is 9.1 secs
total energy = -36.08474873 Ry
Harris-Foulkes estimate = -36.08421145 Ry
estimated scf accuracy < 0.00080105 Ry
iteration # 2 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-05, avg # of iterations = 2.0
negative rho (up, down): 1.379E-04 0.000E+00
total cpu time spent up to now is 9.6 secs
total energy = -36.08515321 Ry
Harris-Foulkes estimate = -36.08529879 Ry
estimated scf accuracy < 0.00056769 Ry
iteration # 3 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.10E-06, avg # of iterations = 2.0
negative rho (up, down): 4.072E-07 0.000E+00
total cpu time spent up to now is 10.1 secs
total energy = -36.08533712 Ry
Harris-Foulkes estimate = -36.08527208 Ry
estimated scf accuracy < 0.00000181 Ry
iteration # 4 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.26E-08, avg # of iterations = 2.0
total cpu time spent up to now is 10.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-27.6028 -14.4151 -10.3830 -8.4041
highest occupied level (ev): -8.4041
! total energy = -36.08533935 Ry
Harris-Foulkes estimate = -36.08533910 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 4 iterations
Using ACE for calculation of exact exchange
total energy = -34.37990581 Ry
Harris-Foulkes estimate = -34.37990555 Ry
est. exchange err (dexx) = 0.00219546 Ry
- averaged Fock potential = 3.42193925 Ry
+ Fock energy (ACE) = -1.71650571 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 10.8 secs
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.26E-08, avg # of iterations = 4.0
total cpu time spent up to now is 11.4 secs
total energy = -34.38003466 Ry
Harris-Foulkes estimate = -34.38011559 Ry
estimated scf accuracy < 0.00010687 Ry
iteration # 2 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.34E-06, avg # of iterations = 2.0
total cpu time spent up to now is 11.9 secs
total energy = -34.38005677 Ry
Harris-Foulkes estimate = -34.38005945 Ry
estimated scf accuracy < 0.00000406 Ry
iteration # 3 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.08E-08, avg # of iterations = 2.0
total cpu time spent up to now is 12.4 secs
total energy = -34.38005792 Ry
Harris-Foulkes estimate = -34.38005880 Ry
estimated scf accuracy < 0.00000154 Ry
iteration # 4 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.93E-08, avg # of iterations = 2.0
total cpu time spent up to now is 12.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-27.5911 -14.4066 -10.3753 -8.3868
highest occupied level (ev): -8.3868
! total energy = -34.38005826 Ry
Harris-Foulkes estimate = -34.38005824 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 4 iterations
Using ACE for calculation of exact exchange
total energy = -34.38007053 Ry
Harris-Foulkes estimate = -34.38007051 Ry
est. exchange err (dexx) = 0.00001227 Ry
- averaged Fock potential = 3.43380370 Ry
+ Fock energy (ACE) = -1.71731026 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 13.1 secs
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.93E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-27.5948 -14.4096 -10.3757 -8.3869
highest occupied level (ev): -8.3869
! total energy = -34.38007140 Ry
Harris-Foulkes estimate = -34.38007207 Ry
estimated scf accuracy < 0.00000076 Ry
convergence has been achieved in 1 iterations
Using ACE for calculation of exact exchange
!! total energy = -34.38007161 Ry
Harris-Foulkes estimate = -34.38007227 Ry
est. exchange err (dexx) = 0.00000021 Ry
- averaged Fock potential = 3.43474907 Ry
+ Fock energy (ACE) = -1.71743901 Ry
EXX self-consistency reached
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01635341 -0.01635341 0.00000000
atom 2 type 2 force = 0.01655812 -0.00020471 -0.00000135
atom 3 type 2 force = -0.00020471 0.01655812 0.00000135
Total force = 0.032913 Total SCF correction = 0.003882
SCF correction compared to forces is large: reduce conv_thr to get better values
number of scf cycles = 2
number of bfgs steps = 1
energy old = -34.3798246716 Ry
energy new = -34.3800716054 Ry
CASE: energy _new < energy _old
new trust radius = 0.0129303924 bohr
new conv_thr = 0.0000000247 Ry
ATOMIC_POSITIONS (bohr)
O 0.020046403 0.020046403 0.000000000
H 1.819400200 -0.221346603 -0.000098761
H -0.221346603 1.819400200 0.000198761
Writing output data file pwscf.save
Check: negative starting charge= -0.004489
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.004488
negative rho (up, down): 5.523E-04 0.000E+00
total cpu time spent up to now is 14.3 secs
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
negative rho (up, down): 7.823E-05 0.000E+00
total cpu time spent up to now is 14.9 secs
total energy = -36.09718525 Ry
Harris-Foulkes estimate = -36.09689657 Ry
estimated scf accuracy < 0.00014670 Ry
iteration # 2 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.83E-06, avg # of iterations = 2.0
negative rho (up, down): 3.469E-05 0.000E+00
total cpu time spent up to now is 15.4 secs
total energy = -36.09724392 Ry
Harris-Foulkes estimate = -36.09728099 Ry
estimated scf accuracy < 0.00009495 Ry
iteration # 3 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.19E-06, avg # of iterations = 2.0
negative rho (up, down): 2.429E-07 0.000E+00
total cpu time spent up to now is 15.9 secs
total energy = -36.09727185 Ry
Harris-Foulkes estimate = -36.09726559 Ry
estimated scf accuracy < 0.00000054 Ry
iteration # 4 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.80E-09, avg # of iterations = 2.0
total cpu time spent up to now is 16.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-27.4916 -14.2673 -10.3824 -8.3586
highest occupied level (ev): -8.3586
! total energy = -36.09727272 Ry
Harris-Foulkes estimate = -36.09727227 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Using ACE for calculation of exact exchange
total energy = -34.38031754 Ry
Harris-Foulkes estimate = -34.38031710 Ry
est. exchange err (dexx) = 0.00048384 Ry
- averaged Fock potential = 3.43048096 Ry
+ Fock energy (ACE) = -1.71352579 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 16.6 secs
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.80E-09, avg # of iterations = 4.0
total cpu time spent up to now is 17.2 secs
total energy = -34.38034634 Ry
Harris-Foulkes estimate = -34.38036335 Ry
estimated scf accuracy < 0.00002280 Ry
iteration # 2 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.85E-07, avg # of iterations = 2.0
total cpu time spent up to now is 17.7 secs
total energy = -34.38035102 Ry
Harris-Foulkes estimate = -34.38035126 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 3 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.70E-09, avg # of iterations = 2.0
total cpu time spent up to now is 18.2 secs
total energy = -34.38035109 Ry
Harris-Foulkes estimate = -34.38035114 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.31E-09, avg # of iterations = 2.0
total cpu time spent up to now is 18.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-27.4957 -14.2717 -10.3882 -8.3664
highest occupied level (ev): -8.3664
! total energy = -34.38035111 Ry
Harris-Foulkes estimate = -34.38035112 Ry
estimated scf accuracy < 2.4E-09 Ry
convergence has been achieved in 4 iterations
Using ACE for calculation of exact exchange
total energy = -34.38035378 Ry
Harris-Foulkes estimate = -34.38035379 Ry
est. exchange err (dexx) = 0.00000267 Ry
- averaged Fock potential = 3.42674200 Ry
+ Fock energy (ACE) = -1.71321888 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 18.8 secs
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.31E-09, avg # of iterations = 3.0
total cpu time spent up to now is 19.4 secs
total energy = -34.38035400 Ry
Harris-Foulkes estimate = -34.38035411 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 2 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.05E-09, avg # of iterations = 2.0
total cpu time spent up to now is 19.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-27.4961 -14.2720 -10.3884 -8.3673
highest occupied level (ev): -8.3673
! total energy = -34.38035403 Ry
Harris-Foulkes estimate = -34.38035403 Ry
estimated scf accuracy < 2.0E-09 Ry
convergence has been achieved in 2 iterations
Using ACE for calculation of exact exchange
!! total energy = -34.38035406 Ry
Harris-Foulkes estimate = -34.38035405 Ry
est. exchange err (dexx) = 0.00000002 Ry
- averaged Fock potential = 3.42641715 Ry
+ Fock energy (ACE) = -1.71319830 Ry
EXX self-consistency reached
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00050882 0.00050882 0.00000000
atom 2 type 2 force = -0.00130095 0.00079212 0.00000003
atom 3 type 2 force = 0.00079212 -0.00130095 -0.00000003
Total force = 0.002271 Total SCF correction = 0.000100
number of scf cycles = 3
number of bfgs steps = 2
energy old = -34.3800716054 Ry
energy new = -34.3803540563 Ry
CASE: energy _new < energy _old
new trust radius = 0.0011149623 bohr
new conv_thr = 0.0000000130 Ry
ATOMIC_POSITIONS (bohr)
O 0.020122416 0.020122416 0.000000000
H 1.818574713 -0.220597129 -0.000098768
H -0.220597129 1.818574713 0.000198768
Writing output data file pwscf.save
Check: negative starting charge= -0.004488
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.004487
negative rho (up, down): 3.365E-06 0.000E+00
total cpu time spent up to now is 20.6 secs
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.59E-09, avg # of iterations = 3.0
negative rho (up, down): 2.752E-07 0.000E+00
total cpu time spent up to now is 21.3 secs
total energy = -36.09355314 Ry
Harris-Foulkes estimate = -36.09354944 Ry
estimated scf accuracy < 0.00000032 Ry
iteration # 2 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.97E-09, avg # of iterations = 3.0
negative rho (up, down): 8.955E-08 0.000E+00
total cpu time spent up to now is 21.9 secs
total energy = -36.09355367 Ry
Harris-Foulkes estimate = -36.09355333 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 3 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.16E-09, avg # of iterations = 2.0
total cpu time spent up to now is 22.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-27.5032 -14.2761 -10.3918 -8.3694
highest occupied level (ev): -8.3694
! total energy = -36.09355410 Ry
Harris-Foulkes estimate = -36.09355371 Ry
estimated scf accuracy < 3.2E-09 Ry
convergence has been achieved in 3 iterations
Using ACE for calculation of exact exchange
total energy = -34.38035606 Ry
Harris-Foulkes estimate = -34.38035567 Ry
est. exchange err (dexx) = 0.00000026 Ry
- averaged Fock potential = 3.42662012 Ry
+ Fock energy (ACE) = -1.71342208 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 22.6 secs
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.16E-09, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.53E-10, avg # of iterations = 1.0
total cpu time spent up to now is 23.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
-27.5034 -14.2762 -10.3916 -8.3691
highest occupied level (ev): -8.3691
! total energy = -34.38035608 Ry
Harris-Foulkes estimate = -34.38035609 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 1 iterations
Using ACE for calculation of exact exchange
!! total energy = -34.38035608 Ry
Harris-Foulkes estimate = -34.38035609 Ry
est. exchange err (dexx) = 3.7E-09 Ry
- averaged Fock potential = 3.42686771 Ry
+ Fock energy (ACE) = -1.71344563 Ry
EXX self-consistency reached
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00044747 -0.00044747 0.00000000
atom 2 type 2 force = -0.00011804 0.00056550 -0.00000006
atom 3 type 2 force = 0.00056550 -0.00011804 0.00000006
Total force = 0.001033 Total SCF correction = 0.000370
SCF correction compared to forces is large: reduce conv_thr to get better values
bfgs converged in 4 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 = -34.3803560848 Ry
Begin final coordinates
ATOMIC_POSITIONS (bohr)
O 0.020122416 0.020122416 0.000000000
H 1.818574713 -0.220597129 -0.000098768
H -0.220597129 1.818574713 0.000198768
End final coordinates
Writing output data file pwscf.save
init_run : 0.40s CPU 0.60s WALL ( 1 calls)
electrons : 15.39s CPU 19.43s WALL ( 11 calls)
update_pot : 1.04s CPU 1.28s WALL ( 3 calls)
forces : 0.34s CPU 0.40s WALL ( 4 calls)
Called by init_run:
wfcinit : 0.05s CPU 0.08s WALL ( 1 calls)
potinit : 0.26s CPU 0.39s WALL ( 1 calls)
Called by electrons:
c_bands : 4.48s CPU 5.68s WALL ( 37 calls)
sum_band : 1.81s CPU 2.61s WALL ( 37 calls)
v_of_rho : 9.23s CPU 11.29s WALL ( 40 calls)
mix_rho : 0.68s CPU 0.84s WALL ( 37 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.03s WALL ( 75 calls)
regterg : 4.46s CPU 5.63s WALL ( 37 calls)
Called by sum_band:
Called by *egterg:
h_psi : 4.29s CPU 5.50s WALL ( 125 calls)
g_psi : 0.03s CPU 0.02s WALL ( 87 calls)
rdiaghg : 0.02s CPU 0.02s WALL ( 112 calls)
Called by h_psi:
h_psi:pot : 4.24s CPU 5.42s WALL ( 125 calls)
h_psi:calbec : 0.08s CPU 0.10s WALL ( 125 calls)
vloc_psi : 4.15s CPU 5.31s WALL ( 125 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 125 calls)
General routines
calbec : 0.12s CPU 0.17s WALL ( 299 calls)
fft : 5.58s CPU 7.29s WALL ( 404 calls)
ffts : 0.44s CPU 0.66s WALL ( 37 calls)
fftw : 4.18s CPU 5.47s WALL ( 560 calls)
fftc : 0.58s CPU 0.81s WALL ( 176 calls)
fftcw : 0.18s CPU 0.29s WALL ( 88 calls)
Parallel routines
fft_scatt_xy : 1.46s CPU 1.97s WALL ( 1265 calls)
fft_scatt_yz : 3.80s CPU 5.35s WALL ( 1265 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.08s CPU 0.10s WALL ( 11 calls)
vexx : 0.99s CPU 1.36s WALL ( 11 calls)
matcalc : 0.04s CPU 0.07s WALL ( 158 calls)
aceupdate : 0.00s CPU 0.00s WALL ( 11 calls)
vexxace : 0.04s CPU 0.09s WALL ( 126 calls)
aceinit : 1.00s CPU 1.37s WALL ( 11 calls)
PWSCF : 18.62s CPU 23.72s WALL
This run was terminated on: 22: 6:34 22Jan2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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