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Program PWSCF v.7.0rc1 starts on 10Dec2021 at 12:32:47
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);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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 1 processors
MPI processes distributed on 1 nodes
1231 MiB available memory on the printing compute node when the environment starts
Reading input from relax-fire.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) = 4
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
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1649 1101 277 50541 27609 3407
Using Slab Decomposition
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
scf convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
energy convergence thresh.= 1.0E-04
force convergence thresh. = 1.0E-03
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 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/matic/programming/ARTn-pluggin/q-e.devel/test-suite/..//pseudo/O.pz-rrkjus.UPF
MD5 check sum: b574877712b4ae31214c077877edcb7d
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/matic/programming/ARTn-pluggin/q-e.devel/test-suite/..//pseudo/C.pz-rrkjus.UPF
MD5 check sum: b6daa4d29350031528385b7e2af80775
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 > 35.71 MB
Initial potential from superposition of free atoms
starting charge 9.99996, renormalised to 10.00000
negative rho (up, down): 3.742E-03 0.000E+00
Starting wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 1.2 secs
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): 5.331E-03 0.000E+00
total cpu time spent up to now is 1.2 secs
total energy = -43.00325640 Ry
estimated scf accuracy < 0.19531502 Ry
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.95E-03, avg # of iterations = 5.0
negative rho (up, down): 1.045E-02 0.000E+00
total cpu time spent up to now is 1.3 secs
total energy = -42.99662591 Ry
estimated scf accuracy < 0.61623270 Ry
iteration # 3 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.95E-03, avg # of iterations = 3.0
negative rho (up, down): 5.476E-03 0.000E+00
total cpu time spent up to now is 1.5 secs
total energy = -43.08811282 Ry
estimated scf accuracy < 0.00849746 Ry
iteration # 4 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.50E-05, avg # of iterations = 5.0
negative rho (up, down): 4.692E-03 0.000E+00
total cpu time spent up to now is 1.6 secs
total energy = -43.09362548 Ry
estimated scf accuracy < 0.01795558 Ry
iteration # 5 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.50E-05, avg # of iterations = 2.0
negative rho (up, down): 4.639E-03 0.000E+00
total cpu time spent up to now is 1.7 secs
total energy = -43.09550566 Ry
estimated scf accuracy < 0.00080032 Ry
iteration # 6 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.00E-06, avg # of iterations = 5.0
negative rho (up, down): 4.623E-03 0.000E+00
total cpu time spent up to now is 1.8 secs
total energy = -43.09615601 Ry
estimated scf accuracy < 0.00254620 Ry
iteration # 7 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.00E-06, avg # of iterations = 2.0
negative rho (up, down): 4.626E-03 0.000E+00
total cpu time spent up to now is 1.9 secs
total energy = -43.09612285 Ry
estimated scf accuracy < 0.00057824 Ry
iteration # 8 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.78E-06, avg # of iterations = 3.0
negative rho (up, down): 4.624E-03 0.000E+00
total cpu time spent up to now is 2.0 secs
total energy = -43.09625504 Ry
estimated scf accuracy < 0.00000340 Ry
iteration # 9 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.40E-08, avg # of iterations = 3.0
negative rho (up, down): 4.629E-03 0.000E+00
total cpu time spent up to now is 2.1 secs
total energy = -43.09625777 Ry
estimated scf accuracy < 0.00000451 Ry
iteration # 10 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.40E-08, avg # of iterations = 1.0
negative rho (up, down): 4.630E-03 0.000E+00
total cpu time spent up to now is 2.2 secs
total energy = -43.09625771 Ry
estimated scf accuracy < 0.00000233 Ry
iteration # 11 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.33E-08, avg # of iterations = 1.0
negative rho (up, down): 4.631E-03 0.000E+00
total cpu time spent up to now is 2.3 secs
total energy = -43.09625745 Ry
estimated scf accuracy < 0.00000181 Ry
iteration # 12 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.81E-08, avg # of iterations = 2.0
negative rho (up, down): 4.630E-03 0.000E+00
total cpu time spent up to now is 2.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-27.9005 -13.4035 -10.8567 -10.8567 -8.5047
highest occupied level (ev): -8.5047
! total energy = -43.09625714 Ry
estimated scf accuracy < 0.00000054 Ry
convergence has been achieved in 12 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = -0.21561123 0.00000000 0.00000000
atom 2 type 1 force = 0.21561123 0.00000000 0.00000000
Total force = 0.215611 Total SCF correction = 0.000904
Minimization using the FIRE algorithm
FIRE input parameters:
fire_nmin = 5 fire_f_inc = 1.10 fire_f_dec = 0.50 fire_alpha = 0.20 fire_falpha = 0.99 dtmax = 200.0
Entering FIRE : iteration = 1
FIRE Parameters: P = 0.00000000, dt = 20.00, alpha = 0.200 nsteppos = 1 at step 1
ATOMIC_POSITIONS (bohr)
C 2.1613760074 0.0000000000 0.0000000000
O 0.0000000000 0.0000000000 0.0000000000 0 0 0
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 4.643E-03 0.000E+00
total cpu time spent up to now is 2.5 secs
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.0
negative rho (up, down): 4.836E-03 0.000E+00
total cpu time spent up to now is 2.6 secs
total energy = -43.10826201 Ry
estimated scf accuracy < 0.00434057 Ry
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.34E-05, avg # of iterations = 2.0
negative rho (up, down): 4.760E-03 0.000E+00
total cpu time spent up to now is 2.7 secs
total energy = -43.10922249 Ry
estimated scf accuracy < 0.00030852 Ry
iteration # 3 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.09E-06, avg # of iterations = 2.0
negative rho (up, down): 4.693E-03 0.000E+00
total cpu time spent up to now is 2.8 secs
total energy = -43.10924323 Ry
estimated scf accuracy < 0.00002394 Ry
iteration # 4 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.39E-07, avg # of iterations = 3.0
negative rho (up, down): 4.698E-03 0.000E+00
total cpu time spent up to now is 2.9 secs
total energy = -43.10925096 Ry
estimated scf accuracy < 0.00000882 Ry
iteration # 5 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.82E-08, avg # of iterations = 2.0
negative rho (up, down): 4.703E-03 0.000E+00
total cpu time spent up to now is 3.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-28.6524 -13.3887 -11.2930 -11.2930 -8.4060
highest occupied level (ev): -8.4060
! total energy = -43.10925116 Ry
estimated scf accuracy < 0.00000095 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = -0.04765196 0.00000000 0.00000000
atom 2 type 1 force = 0.04765196 0.00000000 0.00000000
Total force = 0.047652 Total SCF correction = 0.000372
Entering FIRE : iteration = 2
FIRE Parameters: P = 0.00001879, dt = 20.00, alpha = 0.200 nsteppos = 2 at step 2
ATOMIC_POSITIONS (bohr)
C 2.0458392895 0.0000000000 0.0000000000
O 0.0000000000 0.0000000000 0.0000000000 0 0 0
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 4.721E-03 0.000E+00
total cpu time spent up to now is 3.1 secs
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.0
negative rho (up, down): 5.038E-03 0.000E+00
total cpu time spent up to now is 3.2 secs
total energy = -43.09653589 Ry
estimated scf accuracy < 0.00765047 Ry
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.65E-05, avg # of iterations = 2.0
negative rho (up, down): 4.919E-03 0.000E+00
total cpu time spent up to now is 3.3 secs
total energy = -43.09814555 Ry
estimated scf accuracy < 0.00039480 Ry
iteration # 3 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.95E-06, avg # of iterations = 2.0
negative rho (up, down): 4.874E-03 0.000E+00
total cpu time spent up to now is 3.4 secs
total energy = -43.09818096 Ry
estimated scf accuracy < 0.00007806 Ry
iteration # 4 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.81E-07, avg # of iterations = 2.0
negative rho (up, down): 4.845E-03 0.000E+00
total cpu time spent up to now is 3.5 secs
total energy = -43.09819980 Ry
estimated scf accuracy < 0.00000913 Ry
iteration # 5 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.13E-08, avg # of iterations = 2.0
negative rho (up, down): 4.845E-03 0.000E+00
total cpu time spent up to now is 3.6 secs
total energy = -43.09819895 Ry
estimated scf accuracy < 0.00000309 Ry
iteration # 6 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.09E-08, avg # of iterations = 3.0
negative rho (up, down): 4.847E-03 0.000E+00
total cpu time spent up to now is 3.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-29.5986 -13.3848 -11.8682 -11.8682 -8.2608
highest occupied level (ev): -8.2608
! total energy = -43.09819981 Ry
estimated scf accuracy < 0.00000015 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = 0.25945183 0.00000000 0.00000000
atom 2 type 1 force = -0.25945183 0.00000000 0.00000000
Total force = 0.259452 Total SCF correction = 0.000466
Entering FIRE : iteration = 3
FIRE Parameters: P = -.00012490, dt = 10.00, alpha = 0.200 nsteppos = 0 at step 3
ATOMIC_POSITIONS (bohr)
C 2.1320736611 0.0000000000 0.0000000000
O 0.0000000000 0.0000000000 0.0000000000 0 0 0
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 4.837E-03 0.000E+00
total cpu time spent up to now is 3.9 secs
Self-consistent Calculation
iteration # 1 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.0
negative rho (up, down): 4.579E-03 0.000E+00
total cpu time spent up to now is 4.0 secs
total energy = -43.10867522 Ry
estimated scf accuracy < 0.00449716 Ry
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.50E-05, avg # of iterations = 2.0
negative rho (up, down): 4.673E-03 0.000E+00
total cpu time spent up to now is 4.1 secs
total energy = -43.10966045 Ry
estimated scf accuracy < 0.00026359 Ry
iteration # 3 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.64E-06, avg # of iterations = 2.0
negative rho (up, down): 4.721E-03 0.000E+00
total cpu time spent up to now is 4.2 secs
total energy = -43.10968564 Ry
estimated scf accuracy < 0.00003224 Ry
iteration # 4 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.22E-07, avg # of iterations = 2.0
negative rho (up, down): 4.734E-03 0.000E+00
total cpu time spent up to now is 4.3 secs
total energy = -43.10969275 Ry
estimated scf accuracy < 0.00001139 Ry
iteration # 5 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.14E-07, avg # of iterations = 2.0
negative rho (up, down): 4.731E-03 0.000E+00
total cpu time spent up to now is 4.3 secs
total energy = -43.10969307 Ry
estimated scf accuracy < 0.00000126 Ry
iteration # 6 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.26E-08, avg # of iterations = 5.0
negative rho (up, down): 4.728E-03 0.000E+00
total cpu time spent up to now is 4.4 secs
total energy = -43.10969394 Ry
estimated scf accuracy < 0.00000351 Ry
iteration # 7 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.26E-08, avg # of iterations = 2.0
negative rho (up, down): 4.730E-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):
-28.8836 -13.3807 -11.4290 -11.4290 -8.3707
highest occupied level (ev): -8.3707
! total energy = -43.10969331 Ry
estimated scf accuracy < 0.00000094 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = 0.01837998 0.00000000 0.00000000
atom 2 type 1 force = -0.01837998 0.00000000 0.00000000
Total force = 0.018380 Total SCF correction = 0.000963
Entering FIRE : iteration = 4
FIRE Parameters: P = 0.00000436, dt = 10.00, alpha = 0.200 nsteppos = 1 at step 4
ATOMIC_POSITIONS (bohr)
C 2.1625562508 0.0000000000 0.0000000000
O 0.0000000000 0.0000000000 0.0000000000 0 0 0
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 4.727E-03 0.000E+00
total cpu time spent up to now is 4.7 secs
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): 4.655E-03 0.000E+00
total cpu time spent up to now is 4.8 secs
total energy = -43.10906762 Ry
estimated scf accuracy < 0.00053087 Ry
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.31E-06, avg # of iterations = 2.0
negative rho (up, down): 4.680E-03 0.000E+00
total cpu time spent up to now is 4.8 secs
total energy = -43.10919122 Ry
estimated scf accuracy < 0.00003719 Ry
iteration # 3 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.72E-07, avg # of iterations = 2.0
negative rho (up, down): 4.705E-03 0.000E+00
total cpu time spent up to now is 4.9 secs
total energy = -43.10919320 Ry
estimated scf accuracy < 0.00000333 Ry
iteration # 4 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.33E-08, avg # of iterations = 2.0
negative rho (up, down): 4.702E-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):
-28.6351 -13.3846 -11.2817 -11.2817 -8.4005
highest occupied level (ev): -8.4005
! total energy = -43.10919406 Ry
estimated scf accuracy < 0.00000089 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = -0.04988569 0.00000000 0.00000000
atom 2 type 1 force = 0.04988569 0.00000000 0.00000000
Total force = 0.049886 Total SCF correction = 0.000674
Entering FIRE : iteration = 5
FIRE Parameters: P = -.00001267, dt = 5.00, alpha = 0.200 nsteppos = 0 at step 5
ATOMIC_POSITIONS (bohr)
C 2.1459466416 0.0000000000 0.0000000000
O 0.0000000000 0.0000000000 0.0000000000 0 0 0
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 4.703E-03 0.000E+00
total cpu time spent up to now is 5.2 secs
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): 4.743E-03 0.000E+00
total cpu time spent up to now is 5.3 secs
total energy = -43.10969059 Ry
estimated scf accuracy < 0.00015689 Ry
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.57E-06, avg # of iterations = 2.0
negative rho (up, down): 4.728E-03 0.000E+00
total cpu time spent up to now is 5.4 secs
total energy = -43.10972646 Ry
estimated scf accuracy < 0.00001120 Ry
iteration # 3 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.12E-07, avg # of iterations = 2.0
negative rho (up, down): 4.714E-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):
-28.7702 -13.3831 -11.3613 -11.3613 -8.3804
highest occupied level (ev): -8.3804
! total energy = -43.10972718 Ry
estimated scf accuracy < 0.00000092 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = -0.01343734 0.00000000 0.00000000
atom 2 type 1 force = 0.01343734 0.00000000 0.00000000
Total force = 0.013437 Total SCF correction = 0.000442
Entering FIRE : iteration = 6
FIRE Parameters: P = 0.00000031, dt = 5.00, alpha = 0.200 nsteppos = 1 at step 6
ATOMIC_POSITIONS (bohr)
C 2.1442097545 0.0000000000 0.0000000000
O 0.0000000000 0.0000000000 0.0000000000 0 0 0
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 4.714E-03 0.000E+00
total cpu time spent up to now is 5.6 secs
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 = 2.62E-08, avg # of iterations = 2.0
negative rho (up, down): 4.720E-03 0.000E+00
total cpu time spent up to now is 5.8 secs
total energy = -43.10974672 Ry
estimated scf accuracy < 0.00000309 Ry
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.09E-08, avg # of iterations = 5.0
negative rho (up, down): 4.721E-03 0.000E+00
total cpu time spent up to now is 5.9 secs
total energy = -43.10974695 Ry
estimated scf accuracy < 0.00000277 Ry
iteration # 3 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.77E-08, avg # of iterations = 3.0
negative rho (up, down): 4.717E-03 0.000E+00
total cpu time spent up to now is 5.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-28.7830 -13.3803 -11.3685 -11.3685 -8.3832
highest occupied level (ev): -8.3832
! total energy = -43.10974763 Ry
estimated scf accuracy < 0.00000021 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = -0.00959869 0.00000000 0.00000000
atom 2 type 1 force = 0.00959869 0.00000000 0.00000000
Total force = 0.009599 Total SCF correction = 0.000487
Entering FIRE : iteration = 7
FIRE Parameters: P = 0.00000028, dt = 5.00, alpha = 0.200 nsteppos = 2 at step 7
ATOMIC_POSITIONS (bohr)
C 2.1422095851 0.0000000000 0.0000000000
O 0.0000000000 0.0000000000 0.0000000000 0 0 0
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 4.717E-03 0.000E+00
total cpu time spent up to now is 6.1 secs
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 = 2.36E-08, avg # of iterations = 2.0
negative rho (up, down): 4.725E-03 0.000E+00
total cpu time spent up to now is 6.2 secs
total energy = -43.10976179 Ry
estimated scf accuracy < 0.00000262 Ry
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.62E-08, avg # of iterations = 2.0
negative rho (up, down): 4.719E-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):
-28.7976 -13.3792 -11.3769 -11.3769 -8.3790
highest occupied level (ev): -8.3790
! total energy = -43.10976236 Ry
estimated scf accuracy < 0.00000027 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = -0.00520010 0.00000000 0.00000000
atom 2 type 1 force = 0.00520010 0.00000000 0.00000000
Total force = 0.005200 Total SCF correction = 0.000442
Entering FIRE : iteration = 8
FIRE Parameters: P = 0.00000017, dt = 5.00, alpha = 0.200 nsteppos = 3 at step 8
ATOMIC_POSITIONS (bohr)
C 2.1400667821 0.0000000000 0.0000000000
O 0.0000000000 0.0000000000 0.0000000000 0 0 0
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 4.719E-03 0.000E+00
total cpu time spent up to now is 6.5 secs
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 = 3.03E-08, avg # of iterations = 2.0
negative rho (up, down): 4.728E-03 0.000E+00
total cpu time spent up to now is 6.6 secs
total energy = -43.10976718 Ry
estimated scf accuracy < 0.00000332 Ry
iteration # 2 ecut= 24.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.32E-08, avg # of iterations = 2.0
negative rho (up, down): 4.721E-03 0.000E+00
total cpu time spent up to now is 6.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev):
-28.8149 -13.3790 -11.3872 -11.3872 -8.3760
highest occupied level (ev): -8.3760
! total energy = -43.10976791 Ry
estimated scf accuracy < 0.00000026 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = -0.00030839 0.00000000 0.00000000
atom 2 type 1 force = 0.00030839 0.00000000 0.00000000
Total force = 0.000308 Total SCF correction = 0.000382
SCF correction compared to forces is large: reduce conv_thr to get better values
FIRE: convergence achieved in 8 steps
End of FIRE minimization
Final energy = -43.1097679135 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 2.1400667821 0.0000000000 0.0000000000
O 0.0000000000 0.0000000000 0.0000000000 0 0 0
End final coordinates
Writing all to output data dir ./pwscf.save/
init_run : 1.06s CPU 1.07s WALL ( 1 calls)
electrons : 4.23s CPU 4.27s WALL ( 9 calls)
update_pot : 0.45s CPU 0.45s WALL ( 8 calls)
forces : 0.55s CPU 0.56s WALL ( 9 calls)
Called by init_run:
wfcinit : 0.19s CPU 0.19s WALL ( 1 calls)
potinit : 0.26s CPU 0.27s WALL ( 1 calls)
hinit0 : 0.57s CPU 0.57s WALL ( 1 calls)
Called by electrons:
c_bands : 0.88s CPU 0.88s WALL ( 47 calls)
sum_band : 1.51s CPU 1.53s WALL ( 47 calls)
v_of_rho : 0.49s CPU 0.50s WALL ( 53 calls)
newd : 1.16s CPU 1.17s WALL ( 53 calls)
mix_rho : 0.25s CPU 0.25s WALL ( 47 calls)
Called by c_bands:
init_us_2 : 0.06s CPU 0.06s WALL ( 95 calls)
init_us_2:cp : 0.06s CPU 0.06s WALL ( 95 calls)
regterg : 0.82s CPU 0.82s WALL ( 47 calls)
Called by *egterg:
rdiaghg : 0.01s CPU 0.01s WALL ( 167 calls)
h_psi : 0.91s CPU 0.91s WALL ( 179 calls)
s_psi : 0.01s CPU 0.01s WALL ( 179 calls)
g_psi : 0.01s CPU 0.01s WALL ( 131 calls)
Called by h_psi:
h_psi:calbec : 0.02s CPU 0.02s WALL ( 179 calls)
vloc_psi : 0.86s CPU 0.87s WALL ( 179 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 179 calls)
General routines
calbec : 0.03s CPU 0.03s WALL ( 262 calls)
fft : 0.85s CPU 0.86s WALL ( 329 calls)
ffts : 0.33s CPU 0.33s WALL ( 100 calls)
fftw : 0.84s CPU 0.84s WALL ( 1033 calls)
interpolate : 0.43s CPU 0.44s WALL ( 53 calls)
Parallel routines
PWSCF : 6.68s CPU 6.76s WALL
This run was terminated on: 12:32:54 10Dec2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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