mirror of https://gitlab.com/QEF/q-e.git
One EXX test for structural optimization
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10640 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz
parent
13d60ebac3
commit
681afcc2da
|
|
@ -12,7 +12,7 @@ atom O occupancies from input, also with spin polarization
|
|||
berry PbTiO3 scf: Q function in real space (tqr=.true.)
|
||||
nscf: Berry phase calculation (with and without empty bands)
|
||||
b3lyp-O O B3LYP hybrid functional (spin polarized), Gamma
|
||||
b3lyp-h2o H2O B3LYP hybrid functional, un polarized, Gamma
|
||||
b3lyp-h2o H2O structural optimization with B3LYP, unpolarized, Gamma
|
||||
cluster N,NH4,H2O Martyna-Tuckermann method for isolated systems
|
||||
NH4 Makov-Payne correction for isolated systems
|
||||
dipole CO on Ni dipole field correction
|
||||
|
|
|
|||
|
|
@ -1,7 +1,5 @@
|
|||
&control
|
||||
calculation = 'scf',
|
||||
tstress = .FALSE.,
|
||||
tprnfor = .TRUE.,
|
||||
calculation = 'relax',
|
||||
/
|
||||
&system
|
||||
ibrav = 1,
|
||||
|
|
@ -16,6 +14,8 @@
|
|||
/
|
||||
&electrons
|
||||
/
|
||||
&ions
|
||||
/
|
||||
ATOMIC_SPECIES
|
||||
O 16.0d0 O.blyp-mt.UPF
|
||||
H 1.00d0 H.blyp-vbc.UPF
|
||||
|
|
|
|||
|
|
@ -1,5 +1,5 @@
|
|||
|
||||
Program PWSCF v.5.0.2 (svn rev. 9400) starts on 7Dec2012 at 11:59:37
|
||||
Program PWSCF v.5.0.2 (svn rev. 9656) starts on 18Nov2013 at 9:40:13
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
|
|
@ -14,7 +14,7 @@
|
|||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
Reading input from /home/giannozz/trunk/espresso/PW/tests/b3lyp-h2o.in
|
||||
Reading input from /home/giannozz/trunk/espresso-5.0.3/PW/tests/b3lyp-h2o.in
|
||||
|
||||
IMPORTANT: XC functional enforced from input :
|
||||
Exchange-correlation = B3LYP ( 7 2 9 7 0)
|
||||
|
|
@ -25,13 +25,13 @@
|
|||
|
||||
gamma-point specific algorithms are used
|
||||
EXX: grid of k+q point setup nkqs = 1
|
||||
|
||||
|
||||
G-vector sticks info
|
||||
--------------------
|
||||
sticks: dense smooth PW G-vecs: dense smooth PW
|
||||
Sum 3673 3673 917 167037 167037 20815
|
||||
Tot 1837 1837 459
|
||||
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
|
|
@ -48,6 +48,8 @@
|
|||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = B3LYP ( 7 2 9 7 0)
|
||||
EXX-fraction = 0.20
|
||||
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
|
||||
|
|
@ -64,7 +66,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for O read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/O.blyp-mt.UPF
|
||||
/home/giannozz/trunk/espresso-5.0.3/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
|
||||
|
|
@ -72,7 +74,7 @@
|
|||
l(1) = 0
|
||||
|
||||
PseudoPot. # 2 for H read from file:
|
||||
/home/giannozz/trunk/espresso/pseudo/H.blyp-vbc.UPF
|
||||
/home/giannozz/trunk/espresso-5.0.3/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
|
||||
|
|
@ -119,9 +121,9 @@
|
|||
negative rho (up, down): 0.449E-02 0.000E+00
|
||||
Starting wfc are 6 randomized atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.7 secs
|
||||
total cpu time spent up to now is 1.2 secs
|
||||
|
||||
per-process dynamical memory: 48.7 Mb
|
||||
per-process dynamical memory: 46.6 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -131,7 +133,7 @@
|
|||
|
||||
negative rho (up, down): 0.119E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.4 secs
|
||||
total cpu time spent up to now is 1.9 secs
|
||||
|
||||
total energy = -34.45107749 Ry
|
||||
Harris-Foulkes estimate = -34.85510239 Ry
|
||||
|
|
@ -143,7 +145,7 @@
|
|||
|
||||
negative rho (up, down): 0.546E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.1 secs
|
||||
total cpu time spent up to now is 2.6 secs
|
||||
|
||||
total energy = -34.56066884 Ry
|
||||
Harris-Foulkes estimate = -34.83945893 Ry
|
||||
|
|
@ -155,7 +157,7 @@
|
|||
|
||||
negative rho (up, down): 0.821E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.7 secs
|
||||
total cpu time spent up to now is 3.2 secs
|
||||
|
||||
total energy = -34.68468125 Ry
|
||||
Harris-Foulkes estimate = -34.68607770 Ry
|
||||
|
|
@ -167,7 +169,7 @@
|
|||
|
||||
negative rho (up, down): 0.318E-07 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 3.4 secs
|
||||
total cpu time spent up to now is 3.8 secs
|
||||
|
||||
total energy = -34.68608260 Ry
|
||||
Harris-Foulkes estimate = -34.68628079 Ry
|
||||
|
|
@ -179,7 +181,7 @@
|
|||
|
||||
negative rho (up, down): 0.149E-06 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 4.1 secs
|
||||
total cpu time spent up to now is 4.5 secs
|
||||
|
||||
total energy = -34.68612620 Ry
|
||||
Harris-Foulkes estimate = -34.68615228 Ry
|
||||
|
|
@ -189,17 +191,17 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 6.72E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 4.7 secs
|
||||
total cpu time spent up to now is 5.0 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-24.9944 -12.9638 -9.1848 -7.1591
|
||||
|
||||
|
||||
|
||||
|
||||
EXX: now go back to refine exchange calculation
|
||||
-3.13244396678803
|
||||
-3.1324439667876134
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -207,7 +209,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 6.72E-07, avg # of iterations = 4.0
|
||||
|
||||
total cpu time spent up to now is 9.0 secs
|
||||
total cpu time spent up to now is 8.9 secs
|
||||
|
||||
total energy = -34.63982898 Ry
|
||||
Harris-Foulkes estimate = -34.63994338 Ry
|
||||
|
|
@ -217,7 +219,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.51E-06, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 11.5 secs
|
||||
total cpu time spent up to now is 11.0 secs
|
||||
|
||||
total energy = -34.63983542 Ry
|
||||
Harris-Foulkes estimate = -34.63985994 Ry
|
||||
|
|
@ -227,7 +229,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 4.49E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 14.2 secs
|
||||
total cpu time spent up to now is 13.3 secs
|
||||
|
||||
total energy = -34.63984294 Ry
|
||||
Harris-Foulkes estimate = -34.63985084 Ry
|
||||
|
|
@ -237,14 +239,14 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.61E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 16.6 secs
|
||||
total cpu time spent up to now is 15.4 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.5249 -14.3714 -10.6334 -8.5901
|
||||
-3.13244396678803 -3.13511743302477 -3.13790622576211
|
||||
-3.1324439667876134 -3.1351174330243619 -3.1379062257617685
|
||||
est. exchange err (dexx) = 0.00005766 Ry
|
||||
|
||||
! total energy = -34.63990290 Ry
|
||||
|
|
@ -267,7 +269,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.61E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 19.5 secs
|
||||
total cpu time spent up to now is 18.1 secs
|
||||
|
||||
total energy = -34.63990578 Ry
|
||||
Harris-Foulkes estimate = -34.63990758 Ry
|
||||
|
|
@ -277,14 +279,14 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.94E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 22.0 secs
|
||||
total cpu time spent up to now is 20.3 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.5183 -14.3627 -10.6276 -8.5834
|
||||
-3.13790622576211 -3.13801756935958 -3.13812948790833
|
||||
-3.1379062257617685 -3.1380175693592203 -3.1381294879079751
|
||||
est. exchange err (dexx) = 0.00000029 Ry
|
||||
|
||||
! total energy = -34.63990594 Ry
|
||||
|
|
@ -310,50 +312,619 @@
|
|||
|
||||
Total force = 0.049169 Total SCF correction = 0.000571
|
||||
|
||||
BFGS Geometry Optimization
|
||||
|
||||
number of scf cycles = 1
|
||||
number of bfgs steps = 0
|
||||
|
||||
energy new = -34.6399059444 Ry
|
||||
|
||||
new trust radius = 0.0318761033 bohr
|
||||
new conv_thr = 0.0000010000 Ry
|
||||
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
O 0.032439809 0.032439809 0.000000000
|
||||
H 1.806284923 -0.220624732 -0.000097142
|
||||
H -0.220624732 1.806284923 0.000197142
|
||||
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 0.57s CPU 0.65s WALL ( 1 calls)
|
||||
electrons : 19.19s CPU 21.89s WALL ( 1 calls)
|
||||
forces : 0.08s CPU 0.08s WALL ( 1 calls)
|
||||
Check: negative starting charge= -0.004488
|
||||
NEW-OLD atomic charge density approx. for the potential
|
||||
Check: negative starting charge= -0.004490
|
||||
|
||||
negative rho (up, down): 0.260E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 21.4 secs
|
||||
|
||||
per-process dynamical memory: 92.4 Mb
|
||||
|
||||
negative rho (up, down): 0.260E-02 0.000E+00
|
||||
|
||||
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): 0.409E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 25.0 secs
|
||||
|
||||
total energy = -34.63687793 Ry
|
||||
Harris-Foulkes estimate = -34.63559139 Ry
|
||||
estimated scf accuracy < 0.00116621 Ry
|
||||
|
||||
iteration # 2 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.46E-05, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.188E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 27.3 secs
|
||||
|
||||
total energy = -34.63753515 Ry
|
||||
Harris-Foulkes estimate = -34.63768395 Ry
|
||||
estimated scf accuracy < 0.00086838 Ry
|
||||
|
||||
iteration # 3 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.09E-05, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.301E-05 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 29.5 secs
|
||||
|
||||
total energy = -34.63788451 Ry
|
||||
Harris-Foulkes estimate = -34.63771600 Ry
|
||||
estimated scf accuracy < 0.00000271 Ry
|
||||
|
||||
iteration # 4 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.39E-08, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 32.0 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.7831 -14.7070 -10.6246 -8.6527
|
||||
-3.1381294879079751 -3.1456035355074481 -3.1575264710011846
|
||||
est. exchange err (dexx) = 0.00222444 Ry
|
||||
|
||||
! total energy = -34.64011408 Ry
|
||||
Harris-Foulkes estimate = -34.64011292 Ry
|
||||
estimated scf accuracy < 0.00000022 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -56.35247234 Ry
|
||||
hartree contribution = 28.24380481 Ry
|
||||
xc contribution = -7.17372265 Ry
|
||||
ewald contribution = -0.92456420 Ry
|
||||
- averaged Fock potential = 3.14560354 Ry
|
||||
+ Fock energy = -1.57876324 Ry
|
||||
NOW GO BACK TO REFINE HYBRID CALCULATION
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-06, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 34.9 secs
|
||||
|
||||
total energy = -34.64020710 Ry
|
||||
Harris-Foulkes estimate = -34.64027301 Ry
|
||||
estimated scf accuracy < 0.00008767 Ry
|
||||
|
||||
iteration # 2 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.10E-06, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 37.1 secs
|
||||
|
||||
total energy = -34.64022541 Ry
|
||||
Harris-Foulkes estimate = -34.64023041 Ry
|
||||
estimated scf accuracy < 0.00000765 Ry
|
||||
|
||||
iteration # 3 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.56E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 39.4 secs
|
||||
|
||||
total energy = -34.64022762 Ry
|
||||
Harris-Foulkes estimate = -34.64022881 Ry
|
||||
estimated scf accuracy < 0.00000210 Ry
|
||||
|
||||
iteration # 4 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.62E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 41.7 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.7792 -14.7043 -10.6124 -8.6353
|
||||
-3.1575264710011846 -3.1582512599272370 -3.1589897442101043
|
||||
est. exchange err (dexx) = 0.00000685 Ry
|
||||
|
||||
! total energy = -34.64023492 Ry
|
||||
Harris-Foulkes estimate = -34.64023491 Ry
|
||||
estimated scf accuracy < 0.00000001 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -56.38124009 Ry
|
||||
hartree contribution = 28.26334103 Ry
|
||||
xc contribution = -7.17652805 Ry
|
||||
ewald contribution = -0.92456420 Ry
|
||||
- averaged Fock potential = 3.15825126 Ry
|
||||
+ Fock energy = -1.57949487 Ry
|
||||
NOW GO BACK TO REFINE HYBRID CALCULATION
|
||||
|
||||
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 = 4.16E-09, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 45.0 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.7827 -14.7072 -10.6131 -8.6357
|
||||
-3.1589897442101043 -3.1591166901976893 -3.1592437871599586
|
||||
est. exchange err (dexx) = 0.00000008 Ry
|
||||
|
||||
! total energy = -34.64023530 Ry
|
||||
Harris-Foulkes estimate = -34.64023568 Ry
|
||||
estimated scf accuracy < 0.00000039 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -56.38494870 Ry
|
||||
hartree contribution = 28.26681847 Ry
|
||||
xc contribution = -7.17703567 Ry
|
||||
ewald contribution = -0.92456420 Ry
|
||||
- averaged Fock potential = 3.15911669 Ry
|
||||
+ Fock energy = -1.57962189 Ry
|
||||
|
||||
convergence has been achieved in 1 iterations
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = -0.01903535 -0.01903535 0.00000000
|
||||
atom 2 type 2 force = 0.01950913 -0.00047378 -0.00000112
|
||||
atom 3 type 2 force = -0.00047378 0.01950913 0.00000112
|
||||
|
||||
Total force = 0.038553 Total SCF correction = 0.002428
|
||||
|
||||
number of scf cycles = 2
|
||||
number of bfgs steps = 1
|
||||
|
||||
energy old = -34.6399059444 Ry
|
||||
energy new = -34.6402353013 Ry
|
||||
|
||||
CASE: energy _new < energy _old
|
||||
|
||||
new trust radius = 0.0150553597 bohr
|
||||
new conv_thr = 0.0000000329 Ry
|
||||
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
O 0.021794062 0.021794062 0.000000000
|
||||
H 1.817188542 -0.220882604 -0.000097763
|
||||
H -0.220882604 1.817188542 0.000197763
|
||||
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
Check: negative starting charge= -0.004490
|
||||
NEW-OLD atomic charge density approx. for the potential
|
||||
Check: negative starting charge= -0.004487
|
||||
|
||||
negative rho (up, down): 0.722E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 46.1 secs
|
||||
|
||||
per-process dynamical memory: 92.4 Mb
|
||||
|
||||
negative rho (up, down): 0.722E-03 0.000E+00
|
||||
|
||||
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): 0.105E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 49.5 secs
|
||||
|
||||
total energy = -34.63995900 Ry
|
||||
Harris-Foulkes estimate = -34.63930743 Ry
|
||||
estimated scf accuracy < 0.00021054 Ry
|
||||
|
||||
iteration # 2 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.63E-06, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 0.477E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 52.1 secs
|
||||
|
||||
total energy = -34.64006502 Ry
|
||||
Harris-Foulkes estimate = -34.64009645 Ry
|
||||
estimated scf accuracy < 0.00014044 Ry
|
||||
|
||||
iteration # 3 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.76E-06, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.193E-05 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 54.5 secs
|
||||
|
||||
total energy = -34.64011406 Ry
|
||||
Harris-Foulkes estimate = -34.64009725 Ry
|
||||
estimated scf accuracy < 0.00000098 Ry
|
||||
|
||||
iteration # 4 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.22E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 56.8 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.6660 -14.5446 -10.6185 -8.6037
|
||||
-3.1592437871599586 -3.1544581279865729 -3.1506449156186487
|
||||
est. exchange err (dexx) = 0.00048622 Ry
|
||||
|
||||
! total energy = -34.64060363 Ry
|
||||
Harris-Foulkes estimate = -34.64060110 Ry
|
||||
estimated scf accuracy < 0.00000002 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -56.14051670 Ry
|
||||
hartree contribution = 28.15537433 Ry
|
||||
xc contribution = -7.16143107 Ry
|
||||
ewald contribution = -1.07316586 Ry
|
||||
- averaged Fock potential = 3.15445813 Ry
|
||||
+ Fock energy = -1.57532246 Ry
|
||||
NOW GO BACK TO REFINE HYBRID CALCULATION
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-06, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 59.5 secs
|
||||
|
||||
total energy = -34.64062448 Ry
|
||||
Harris-Foulkes estimate = -34.64063709 Ry
|
||||
estimated scf accuracy < 0.00001736 Ry
|
||||
|
||||
iteration # 2 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.17E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 61.8 secs
|
||||
|
||||
total energy = -34.64062798 Ry
|
||||
Harris-Foulkes estimate = -34.64062841 Ry
|
||||
estimated scf accuracy < 0.00000052 Ry
|
||||
|
||||
iteration # 3 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.44E-09, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 64.1 secs
|
||||
|
||||
total energy = -34.64062813 Ry
|
||||
Harris-Foulkes estimate = -34.64062824 Ry
|
||||
estimated scf accuracy < 0.00000022 Ry
|
||||
|
||||
iteration # 4 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.74E-09, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 66.5 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.6677 -14.5472 -10.6267 -8.6120
|
||||
-3.1506449156186487 -3.1503669107372074 -3.1500917620989659
|
||||
est. exchange err (dexx) = 0.00000143 Ry
|
||||
|
||||
! total energy = -34.64062958 Ry
|
||||
Harris-Foulkes estimate = -34.64062961 Ry
|
||||
estimated scf accuracy < 2.1E-09 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -56.13045849 Ry
|
||||
hartree contribution = 28.14806836 Ry
|
||||
xc contribution = -7.16039462 Ry
|
||||
ewald contribution = -1.07316586 Ry
|
||||
- averaged Fock potential = 3.15036691 Ry
|
||||
+ Fock energy = -1.57504588 Ry
|
||||
NOW GO BACK TO REFINE HYBRID CALCULATION
|
||||
|
||||
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 = 7.92E-10, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 69.8 secs
|
||||
|
||||
total energy = -34.64062966 Ry
|
||||
Harris-Foulkes estimate = -34.64062972 Ry
|
||||
estimated scf accuracy < 0.00000007 Ry
|
||||
|
||||
iteration # 2 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.94E-10, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 72.1 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.6681 -14.5475 -10.6274 -8.6131
|
||||
-3.1500917620989659 -3.1500841175055125 -3.1500764889552721
|
||||
est. exchange err (dexx) = 0.00000001 Ry
|
||||
|
||||
! total energy = -34.64062967 Ry
|
||||
Harris-Foulkes estimate = -34.64062969 Ry
|
||||
estimated scf accuracy < 5.1E-09 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -56.12997378 Ry
|
||||
hartree contribution = 28.14783145 Ry
|
||||
xc contribution = -7.16036736 Ry
|
||||
ewald contribution = -1.07316586 Ry
|
||||
- averaged Fock potential = 3.15008412 Ry
|
||||
+ Fock energy = -1.57503824 Ry
|
||||
|
||||
convergence has been achieved in 2 iterations
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.00035734 0.00035734 0.00000000
|
||||
atom 2 type 2 force = -0.00143436 0.00107701 -0.00000097
|
||||
atom 3 type 2 force = 0.00107701 -0.00143436 0.00000097
|
||||
|
||||
Total force = 0.002587 Total SCF correction = 0.000058
|
||||
|
||||
number of scf cycles = 3
|
||||
number of bfgs steps = 2
|
||||
|
||||
energy old = -34.6402353013 Ry
|
||||
energy new = -34.6406296720 Ry
|
||||
|
||||
CASE: energy _new < energy _old
|
||||
|
||||
new trust radius = 0.0013899161 bohr
|
||||
new conv_thr = 0.0000000143 Ry
|
||||
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
O 0.021712682 0.021712682 0.000000000
|
||||
H 1.816247255 -0.219859938 -0.000098714
|
||||
H -0.219859938 1.816247255 0.000198714
|
||||
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
Check: negative starting charge= -0.004487
|
||||
NEW-OLD atomic charge density approx. for the potential
|
||||
Check: negative starting charge= -0.004487
|
||||
|
||||
negative rho (up, down): 0.567E-05 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 73.1 secs
|
||||
|
||||
per-process dynamical memory: 92.4 Mb
|
||||
|
||||
negative rho (up, down): 0.567E-05 0.000E+00
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 80.00 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 = 2.25E-09, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 0.522E-06 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 77.2 secs
|
||||
|
||||
total energy = -34.64063141 Ry
|
||||
Harris-Foulkes estimate = -34.64062431 Ry
|
||||
estimated scf accuracy < 0.00000032 Ry
|
||||
|
||||
iteration # 2 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.00E-09, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 0.155E-06 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 79.6 secs
|
||||
|
||||
total energy = -34.64063218 Ry
|
||||
Harris-Foulkes estimate = -34.64063162 Ry
|
||||
estimated scf accuracy < 0.00000014 Ry
|
||||
|
||||
iteration # 3 ecut= 80.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.80E-09, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 82.0 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.6757 -14.5501 -10.6320 -8.6153
|
||||
-3.1500764889552721 -3.1502887872622845 -3.1505015297103838
|
||||
est. exchange err (dexx) = 0.00000022 Ry
|
||||
|
||||
! total energy = -34.64063294 Ry
|
||||
Harris-Foulkes estimate = -34.64063245 Ry
|
||||
estimated scf accuracy < 6.8E-09 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -56.14250634 Ry
|
||||
hartree contribution = 28.15330338 Ry
|
||||
xc contribution = -7.16113910 Ry
|
||||
ewald contribution = -1.06532889 Ry
|
||||
- averaged Fock potential = 3.15028879 Ry
|
||||
+ Fock energy = -1.57525076 Ry
|
||||
NOW GO BACK TO REFINE HYBRID CALCULATION
|
||||
|
||||
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 = 2.47E-11, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 85.9 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
|
||||
|
||||
-27.6754 -14.5499 -10.6316 -8.6146
|
||||
-3.1505015297103838 -3.1505070909137523 -3.1505126562148740
|
||||
est. exchange err (dexx) = 0.00000000 Ry
|
||||
|
||||
! total energy = -34.64063299 Ry
|
||||
Harris-Foulkes estimate = -34.64063296 Ry
|
||||
estimated scf accuracy < 4.1E-09 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -56.14290361 Ry
|
||||
hartree contribution = 28.15350427 Ry
|
||||
xc contribution = -7.16115553 Ry
|
||||
ewald contribution = -1.06532889 Ry
|
||||
- averaged Fock potential = 3.15050709 Ry
|
||||
+ Fock energy = -1.57525633 Ry
|
||||
|
||||
convergence has been achieved in 1 iterations
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = -0.00041340 -0.00041340 0.00000000
|
||||
atom 2 type 2 force = -0.00027582 0.00068922 0.00000045
|
||||
atom 3 type 2 force = 0.00068922 -0.00027582 -0.00000045
|
||||
|
||||
Total force = 0.001202 Total SCF correction = 0.000081
|
||||
|
||||
bfgs converged in 4 scf cycles and 3 bfgs steps
|
||||
(criteria: energy < 0.10E-03, force < 0.10E-02)
|
||||
|
||||
End of BFGS Geometry Optimization
|
||||
|
||||
Final energy = -34.6406329926 Ry
|
||||
Begin final coordinates
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
O 0.021712682 0.021712682 0.000000000
|
||||
H 1.816247255 -0.219859938 -0.000098714
|
||||
H -0.219859938 1.816247255 0.000198714
|
||||
End final coordinates
|
||||
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 0.67s CPU 0.75s WALL ( 1 calls)
|
||||
electrons : 81.00s CPU 82.94s WALL ( 4 calls)
|
||||
update_pot : 1.54s CPU 1.58s WALL ( 3 calls)
|
||||
forces : 0.42s CPU 0.44s WALL ( 4 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.07s CPU 0.08s WALL ( 1 calls)
|
||||
potinit : 0.40s CPU 0.47s WALL ( 1 calls)
|
||||
wfcinit : 0.08s CPU 0.12s WALL ( 1 calls)
|
||||
potinit : 0.48s CPU 0.49s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 10.65s CPU 12.17s WALL ( 12 calls)
|
||||
sum_band : 0.69s CPU 0.76s WALL ( 12 calls)
|
||||
v_of_rho : 4.54s CPU 5.11s WALL ( 14 calls)
|
||||
mix_rho : 0.34s CPU 0.42s WALL ( 12 calls)
|
||||
c_bands : 51.35s CPU 52.37s WALL ( 39 calls)
|
||||
sum_band : 2.31s CPU 2.35s WALL ( 39 calls)
|
||||
v_of_rho : 15.71s CPU 16.18s WALL ( 43 calls)
|
||||
mix_rho : 0.66s CPU 0.73s WALL ( 39 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.02s CPU 0.03s WALL ( 25 calls)
|
||||
regterg : 10.63s CPU 12.08s WALL ( 12 calls)
|
||||
init_us_2 : 0.05s CPU 0.06s WALL ( 79 calls)
|
||||
regterg : 51.31s CPU 52.33s WALL ( 39 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 10.54s CPU 11.96s WALL ( 40 calls)
|
||||
g_psi : 0.04s CPU 0.05s WALL ( 27 calls)
|
||||
rdiaghg : 0.01s CPU 0.01s WALL ( 37 calls)
|
||||
h_psi : 51.16s CPU 52.12s WALL ( 129 calls)
|
||||
g_psi : 0.03s CPU 0.04s WALL ( 89 calls)
|
||||
rdiaghg : 0.00s CPU 0.03s WALL ( 114 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU 0.01s WALL ( 40 calls)
|
||||
add_vuspsi : 0.02s CPU 0.01s WALL ( 129 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.01s CPU 0.02s WALL ( 44 calls)
|
||||
fft : 1.85s CPU 1.99s WALL ( 150 calls)
|
||||
fftw : 1.37s CPU 1.52s WALL ( 182 calls)
|
||||
davcio : 0.00s CPU 0.01s WALL ( 12 calls)
|
||||
|
||||
calbec : 0.00s CPU 0.05s WALL ( 145 calls)
|
||||
fft : 6.88s CPU 6.86s WALL ( 469 calls)
|
||||
fftw : 5.24s CPU 5.28s WALL ( 568 calls)
|
||||
davcio : 0.01s CPU 0.04s WALL ( 35 calls)
|
||||
|
||||
EXX routines
|
||||
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
exxinit : 0.21s CPU 0.26s WALL ( 3 calls)
|
||||
vexx : 8.96s CPU 10.23s WALL ( 20 calls)
|
||||
exxen2 : 2.76s CPU 3.15s WALL ( 9 calls)
|
||||
|
||||
PWSCF : 19.89s CPU 22.72s WALL
|
||||
exxinit : 0.61s CPU 0.64s WALL ( 11 calls)
|
||||
vexx : 45.78s CPU 46.66s WALL ( 109 calls)
|
||||
exxen2 : 11.35s CPU 11.50s WALL ( 40 calls)
|
||||
|
||||
|
||||
This run was terminated on: 12: 0: 0 7Dec2012
|
||||
PWSCF : 1m23.95s CPU 1m26.47s WALL
|
||||
|
||||
|
||||
This run was terminated on: 9:41:39 18Nov2013
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
|
|
|
|||
Loading…
Reference in New Issue