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Program PWSCF v.7.2 starts on 3Jun2023 at 10:25:12
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 4 processors
MPI processes distributed on 1 nodes
23451 MiB available memory on the printing compute node when the environment starts
Reading input from vc-relax-scf-1.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
gamma-point specific algorithms are used
R & G space division: proc/nbgrp/npool/nimage = 4
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 86 86 20 1039 1039 130
Max 89 89 22 1040 1040 134
Sum 349 349 85 4159 4159 531
Using Slab Decomposition
bravais-lattice index = 14
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 245.3705 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 9
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
scf convergence threshold = 1.0E-07
mixing beta = 0.7000
number of iterations used = 8 plain mixing
energy convergence thresh.= 1.0E-04
force convergence thresh. = 1.0E-03
press convergence thresh. = 5.0E-01
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
nstep = 50
celldm(1)= 7.010336 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.495175 celldm(5)= 0.495175 celldm(6)= 0.495175
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.495175 0.868793 0.000000 )
a(3) = ( 0.495175 0.287729 0.819765 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.569957 -0.403996 )
b(2) = ( 0.000000 1.151022 -0.403996 )
b(3) = ( 0.000000 0.000000 1.219862 )
PseudoPot. # 1 for As read from file:
/home/giannozz/q-e-dev/test-suite/..//pseudo/As.pz-bhs.UPF
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
As 5.00 74.90000 As( 1.00)
cell mass = 0.00700 AMU/(a.u.)^2
2 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.2900100 0.2900100 0.2900100 )
2 As tau( 2) = ( -0.2900100 -0.2900100 -0.2900100 )
number of k points= 1 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 2080 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 0.65 MB
Estimated total dynamical RAM > 2.60 MB
Initial potential from superposition of free atoms
starting charge 9.9996, renormalised to 10.0000
Starting wfcs are 8 randomized atomic wfcs + 1 random wfcs
total cpu time spent up to now is 0.1 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.0
total cpu time spent up to now is 0.1 secs
total energy = -23.07861408 Ry
estimated scf accuracy < 0.62968250 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.30E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -23.19760945 Ry
estimated scf accuracy < 0.02895699 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.90E-04, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -23.20399076 Ry
estimated scf accuracy < 0.00164576 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.65E-05, avg # of iterations = 4.0
total cpu time spent up to now is 0.1 secs
total energy = -23.20479639 Ry
estimated scf accuracy < 0.00012891 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.29E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -23.20482492 Ry
estimated scf accuracy < 0.00000484 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.84E-08, avg # of iterations = 3.0
total cpu time spent up to now is 0.1 secs
total energy = -23.20482644 Ry
estimated scf accuracy < 0.00000065 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.49E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -23.20482655 Ry
estimated scf accuracy < 0.00000036 Ry
iteration # 8 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.55E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-7.7478 4.5693 6.8302 7.5466 8.0697 10.1839 13.2750 14.3345
15.1417
the Fermi energy is 9.7595 ev
! total energy = -23.20482661 Ry
estimated scf accuracy < 4.6E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -23.20482661 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.41672165 1.56259969 -1.42723182
atom 2 type 1 force = -0.41672165 -1.56259969 1.42723182
Total force = 3.050366 Total SCF correction = 0.000025
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 2824.69
0.00949070 0.00449605 -0.00327222 1396.13 661.39 -481.36
0.00449605 0.02745473 -0.01270854 661.39 4038.73 -1869.49
-0.00327222 -0.01270854 0.02066022 -481.36 -1869.49 3039.22
Wentzcovitch Damped Cell Dynamics Minimization:
convergence thresholds EPSE = 1.00E-04 EPSF = 1.00E-03
Entering Dynamics; it = 1 time = 0.00000 pico-seconds
new lattice vectors (alat unit) :
1.090936623 0.043079658 -0.031353273
0.577631538 1.118671852 -0.121317386
0.526897156 0.284929125 0.931483051
new unit-cell volume = 400.2927 (a.u.)^3
new positions in cryst coord
As 0.010772940 0.291090165 0.299203249
As -0.010772940 -0.291090165 -0.299203249
new positions in cart coord (alat unit)
As 0.337544796 0.411350188 0.243050690
As -0.337544796 -0.411350188 -0.243050690
Ekin = 0.00000000 Ry T = 0.0 K Etot = -23.20482661
new unit-cell volume = 400.29266 a.u.^3 ( 59.31725 Ang^3 )
density = 4.19353 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.090936623 0.043079658 -0.031353273
0.577631538 1.118671852 -0.121317386
0.526897156 0.284929125 0.931483051
ATOMIC_POSITIONS (alat)
As 0.3375447959 0.4113501884 0.2430506900
As -0.3375447959 -0.4113501884 -0.2430506900
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 2.975E-02 0.000E+00
total cpu time spent up to now is 0.1 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 13.0
total cpu time spent up to now is 0.1 secs
total energy = -24.74628858 Ry
estimated scf accuracy < 0.51476522 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.15E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -24.87385381 Ry
estimated scf accuracy < 0.10321799 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.03E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -24.89104495 Ry
estimated scf accuracy < 0.00196361 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.96E-05, avg # of iterations = 4.0
total cpu time spent up to now is 0.1 secs
total energy = -24.89159941 Ry
estimated scf accuracy < 0.00132535 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.33E-05, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -24.89145374 Ry
estimated scf accuracy < 0.00507836 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.33E-05, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -24.89184943 Ry
estimated scf accuracy < 0.00004981 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.98E-07, avg # of iterations = 3.0
total cpu time spent up to now is 0.1 secs
total energy = -24.89187127 Ry
estimated scf accuracy < 0.00000450 Ry
iteration # 8 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.50E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -24.89187222 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 9 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.80E-09, avg # of iterations = 4.0
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-8.4249 -2.4096 0.6716 3.3464 4.3611 5.3191 5.3263 7.6525
9.2705
the Fermi energy is 4.8891 ev
! total energy = -24.89187238 Ry
estimated scf accuracy < 0.00000008 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -24.89187238 Ry
convergence has been achieved in 9 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.06748653 0.02825029 -0.03218818
atom 2 type 1 force = -0.06748653 -0.02825029 0.03218818
Total force = 0.113036 Total SCF correction = 0.000371
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 200.03
0.00119901 -0.00184359 -0.00091012 176.38 -271.20 -133.88
-0.00184359 0.00156624 0.00060283 -271.20 230.40 88.68
-0.00091012 0.00060283 0.00131413 -133.88 88.68 193.31
Entering Dynamics; it = 2 time = 0.00726 pico-seconds
new lattice vectors (alat unit) :
1.214974217 0.029155601 -0.028960477
0.571224116 1.091087961 -0.099077036
0.569316234 0.286960449 1.052336477
new unit-cell volume = 490.4742 (a.u.)^3
new positions in cryst coord
As 0.011374445 0.240195356 0.334770112
As -0.011374445 -0.240195356 -0.334770112
new positions in cart coord (alat unit)
As 0.341615096 0.358471671 0.328163547
As -0.341615096 -0.358471671 -0.328163547
Ekin = 4.47008855 Ry T = ****** K Etot = -20.42178384
new unit-cell volume = 490.47420 a.u.^3 ( 72.68078 Ang^3 )
density = 3.42248 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.214974217 0.029155601 -0.028960477
0.571224116 1.091087961 -0.099077036
0.569316234 0.286960449 1.052336477
ATOMIC_POSITIONS (alat)
As 0.3416150959 0.3584716712 0.3281635468
As -0.3416150959 -0.3584716712 -0.3281635468
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 6.542E-03 0.000E+00
total cpu time spent up to now is 0.2 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 14.0
total cpu time spent up to now is 0.2 secs
total energy = -24.87786667 Ry
estimated scf accuracy < 0.17549746 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.75E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -24.94147053 Ry
estimated scf accuracy < 0.27614527 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.75E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -24.94048155 Ry
estimated scf accuracy < 0.06728756 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.73E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -24.94621008 Ry
estimated scf accuracy < 0.15461577 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.73E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -24.94646316 Ry
estimated scf accuracy < 0.13821418 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.73E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -24.94938482 Ry
estimated scf accuracy < 0.00019992 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.00E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -24.94928872 Ry
estimated scf accuracy < 0.00392324 Ry
iteration # 8 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.00E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -24.94948657 Ry
estimated scf accuracy < 0.00000168 Ry
iteration # 9 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.68E-08, avg # of iterations = 5.0
total cpu time spent up to now is 0.2 secs
total energy = -24.94949099 Ry
estimated scf accuracy < 0.00000771 Ry
iteration # 10 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.68E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -24.94948902 Ry
estimated scf accuracy < 0.00004512 Ry
iteration # 11 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.68E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -24.94949258 Ry
estimated scf accuracy < 0.00000546 Ry
iteration # 12 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.68E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-9.9739 -4.3338 -0.9748 1.5906 2.2323 2.2467 3.8249 6.7115
7.1467
the Fermi energy is 2.2395 ev
! total energy = -24.94949275 Ry
estimated scf accuracy < 0.00000007 Ry
smearing contrib. (-TS) = -0.00272776 Ry
internal energy E=F+TS = -24.94676499 Ry
convergence has been achieved in 12 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00627731 0.00624124 -0.00970349
atom 2 type 1 force = -0.00627731 -0.00624124 0.00970349
Total force = 0.018575 Total SCF correction = 0.000392
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 107.20
0.00105123 -0.00070941 -0.00035321 154.64 -104.36 -51.96
-0.00070941 0.00079835 0.00061282 -104.36 117.44 90.15
-0.00035321 0.00061282 0.00033666 -51.96 90.15 49.52
Entering Dynamics; it = 3 time = 0.01451 pico-seconds
new lattice vectors (alat unit) :
1.214439860 0.043460041 -0.035737543
0.583580803 1.137788194 -0.112358827
0.564066659 0.297798282 1.001224095
new unit-cell volume = 486.6987 (a.u.)^3
new positions in cryst coord
As 0.012862400 0.250467608 0.322905969
As -0.012862400 -0.250467608 -0.322905969
new positions in cart coord (alat unit)
As 0.343929191 0.381698930 0.294699320
As -0.343929191 -0.381698930 -0.294699320
Ekin = 1.56497175 Ry T = ****** K Etot = -23.38452099
new unit-cell volume = 486.69869 a.u.^3 ( 72.12130 Ang^3 )
density = 3.44903 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.214439860 0.043460041 -0.035737543
0.583580803 1.137788194 -0.112358827
0.564066659 0.297798282 1.001224095
ATOMIC_POSITIONS (alat)
As 0.3439291907 0.3816989304 0.2946993200
As -0.3439291907 -0.3816989304 -0.2946993200
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.2 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 10.0
total cpu time spent up to now is 0.2 secs
total energy = -24.94368889 Ry
estimated scf accuracy < 0.02879207 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.88E-04, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -24.92969257 Ry
estimated scf accuracy < 0.09447824 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.88E-04, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -24.95292739 Ry
estimated scf accuracy < 0.02650265 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.65E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -24.95250742 Ry
estimated scf accuracy < 0.01099305 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.10E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -24.95078235 Ry
estimated scf accuracy < 0.00637286 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.37E-05, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -24.95079460 Ry
estimated scf accuracy < 0.00104298 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.04E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -24.95102087 Ry
estimated scf accuracy < 0.00018495 Ry
iteration # 8 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.85E-06, avg # of iterations = 4.0
total cpu time spent up to now is 0.2 secs
total energy = -24.95107946 Ry
estimated scf accuracy < 0.00011804 Ry
iteration # 9 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.18E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -24.95104152 Ry
estimated scf accuracy < 0.00014821 Ry
iteration # 10 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.18E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -24.95106135 Ry
estimated scf accuracy < 0.00000553 Ry
iteration # 11 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.53E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -24.95106203 Ry
estimated scf accuracy < 0.00000476 Ry
iteration # 12 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.76E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -24.95106248 Ry
estimated scf accuracy < 0.00000149 Ry
iteration # 13 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.49E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -24.95106248 Ry
estimated scf accuracy < 0.00000063 Ry
iteration # 14 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.25E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-9.6858 -4.3892 -0.9673 1.8706 2.4528 2.5561 3.7294 6.7661
7.0256
the Fermi energy is 2.5045 ev
! total energy = -24.95106248 Ry
estimated scf accuracy < 0.00000007 Ry
smearing contrib. (-TS) = 0.00024411 Ry
internal energy E=F+TS = -24.95130659 Ry
convergence has been achieved in 14 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.04800338 0.10776690 -0.05625912
atom 2 type 1 force = -0.04800338 -0.10776690 0.05625912
Total force = 0.184841 Total SCF correction = 0.000272
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 82.90
0.00055892 -0.00116028 -0.00052237 82.22 -170.68 -76.84
-0.00116028 0.00036667 0.00021587 -170.68 53.94 31.76
-0.00052237 0.00021587 0.00076504 -76.84 31.76 112.54
Entering Dynamics; it = 4 time = 0.02177 pico-seconds
new lattice vectors (alat unit) :
1.221745546 0.037265453 -0.046544049
0.579598948 1.135591342 -0.126714586
0.561237267 0.295145400 1.008064437
new unit-cell volume = 496.6498 (a.u.)^3
new positions in cryst coord
As 0.014190429 0.264866416 0.317912815
As -0.014190429 -0.264866416 -0.317912815
new positions in cart coord (alat unit)
As 0.349277910 0.395139327 0.286253685
As -0.349277910 -0.395139327 -0.286253685
Ekin = 0.15487229 Ry T = ****** K Etot = -24.79619019
new unit-cell volume = 496.64980 a.u.^3 ( 73.59591 Ang^3 )
density = 3.37993 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.221745546 0.037265453 -0.046544049
0.579598948 1.135591342 -0.126714586
0.561237267 0.295145400 1.008064437
ATOMIC_POSITIONS (alat)
As 0.3492779099 0.3951393273 0.2862536850
As -0.3492779099 -0.3951393273 -0.2862536850
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 9.0
total cpu time spent up to now is 0.3 secs
total energy = -24.99681767 Ry
estimated scf accuracy < 0.00110752 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.11E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -24.99692426 Ry
estimated scf accuracy < 0.00015563 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.56E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -24.99684651 Ry
estimated scf accuracy < 0.00083639 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.56E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -24.99695151 Ry
estimated scf accuracy < 0.00024224 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.56E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -24.99696940 Ry
estimated scf accuracy < 0.00000096 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.64E-09, avg # of iterations = 4.0
total cpu time spent up to now is 0.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-9.4667 -4.6621 -0.8114 1.8600 1.9963 2.9324 3.5079 6.3407
6.6404
the Fermi energy is 2.4079 ev
! total energy = -24.99696982 Ry
estimated scf accuracy < 0.00000007 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -24.99696982 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.04738222 0.09137607 -0.02601847
atom 2 type 1 force = -0.04738222 -0.09137607 0.02601847
Total force = 0.150144 Total SCF correction = 0.000191
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 47.16
0.00060212 -0.00127621 -0.00057787 88.57 -187.74 -85.01
-0.00127621 0.00003762 0.00044734 -187.74 5.53 65.81
-0.00057787 0.00044734 0.00032196 -85.01 65.81 47.36
Entering Dynamics; it = 5 time = 0.02903 pico-seconds
new lattice vectors (alat unit) :
1.234872324 0.027028273 -0.062145627
0.573587411 1.132656993 -0.120699845
0.554413973 0.293754372 1.016319197
new unit-cell volume = 508.6122 (a.u.)^3
new positions in cryst coord
As 0.014235268 0.282558706 0.316922346
As -0.014235268 -0.282558706 -0.316922346
new positions in cart coord (alat unit)
As 0.355357032 0.413524174 0.287104812
As -0.355357032 -0.413524174 -0.287104812
Ekin = 0.08516677 Ry T = ****** K Etot = -24.91180305
new unit-cell volume = 508.61221 a.u.^3 ( 75.36855 Ang^3 )
density = 3.30043 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.234872324 0.027028273 -0.062145627
0.573587411 1.132656993 -0.120699845
0.554413973 0.293754372 1.016319197
ATOMIC_POSITIONS (alat)
As 0.3553570317 0.4135241739 0.2871048119
As -0.3553570317 -0.4135241739 -0.2871048119
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 9.0
total cpu time spent up to now is 0.3 secs
total energy = -25.05440542 Ry
estimated scf accuracy < 0.00112084 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.12E-05, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -25.05449502 Ry
estimated scf accuracy < 0.00010728 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.07E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -25.05445459 Ry
estimated scf accuracy < 0.00032708 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.07E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -25.05450953 Ry
estimated scf accuracy < 0.00012591 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.07E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -25.05452164 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.22E-09, avg # of iterations = 5.0
total cpu time spent up to now is 0.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-9.4252 -4.8401 -0.6707 1.4336 1.6245 3.2838 3.4285 5.5152
6.3833
the Fermi energy is 2.7714 ev
! total energy = -25.05452189 Ry
estimated scf accuracy < 0.00000008 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.05452189 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.04090314 0.08044962 -0.00862128
atom 2 type 1 force = -0.04090314 -0.08044962 0.00862128
Total force = 0.128215 Total SCF correction = 0.000367
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 20.00
0.00066055 -0.00118641 -0.00058914 97.17 -174.53 -86.66
-0.00118641 -0.00018180 0.00050293 -174.53 -26.74 73.98
-0.00058914 0.00050293 -0.00007081 -86.66 73.98 -10.42
Entering Dynamics; it = 6 time = 0.03628 pico-seconds
new lattice vectors (alat unit) :
1.255408911 0.008385806 -0.082616496
0.563942565 1.127465597 -0.119548372
0.544849712 0.292193747 1.013208978
new unit-cell volume = 520.1518 (a.u.)^3
new positions in cryst coord
As 0.014620063 0.303084411 0.317559832
As -0.014620063 -0.303084411 -0.317559832
new positions in cart coord (alat unit)
As 0.362298741 0.434628845 0.284313367
As -0.362298741 -0.434628845 -0.284313367
Ekin = 0.13365562 Ry T = ****** K Etot = -24.92086627
new unit-cell volume = 520.15181 a.u.^3 ( 77.07855 Ang^3 )
density = 3.22721 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.255408911 0.008385806 -0.082616496
0.563942565 1.127465597 -0.119548372
0.544849712 0.292193747 1.013208978
ATOMIC_POSITIONS (alat)
As 0.3622987407 0.4346288448 0.2843133666
As -0.3622987407 -0.4346288448 -0.2843133666
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 9.0
total cpu time spent up to now is 0.3 secs
total energy = -25.11823925 Ry
estimated scf accuracy < 0.00108223 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.08E-05, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -25.11832693 Ry
estimated scf accuracy < 0.00008510 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.51E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -25.11832256 Ry
estimated scf accuracy < 0.00002628 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.63E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -25.11832715 Ry
estimated scf accuracy < 0.00005689 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.63E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -25.11833378 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.32E-09, avg # of iterations = 4.0
total cpu time spent up to now is 0.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-9.5598 -4.9033 -0.4499 0.6973 1.2282 3.4727 3.7970 4.5583
6.0582
the Fermi energy is 2.4939 ev
! total energy = -25.11833389 Ry
estimated scf accuracy < 0.00000003 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.11833389 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01974910 0.05743242 0.00100036
atom 2 type 1 force = -0.01974910 -0.05743242 -0.00100036
Total force = 0.085901 Total SCF correction = 0.000154
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 0.13
0.00062844 -0.00096220 -0.00053694 92.45 -141.54 -78.99
-0.00096220 -0.00027601 0.00045429 -141.54 -40.60 66.83
-0.00053694 0.00045429 -0.00034971 -78.99 66.83 -51.44
Entering Dynamics; it = 7 time = 0.04354 pico-seconds
new lattice vectors (alat unit) :
1.284524712 -0.016263250 -0.107583712
0.553327444 1.122002255 -0.117318995
0.534119448 0.293535298 1.011684309
new unit-cell volume = 537.2600 (a.u.)^3
new positions in cryst coord
As 0.012155962 0.326405250 0.320625796
As -0.012155962 -0.326405250 -0.320625796
new positions in cart coord (alat unit)
As 0.367476090 0.460144720 0.284770768
As -0.367476090 -0.460144720 -0.284770768
Ekin = 0.19742870 Ry T = ****** K Etot = -24.92090520
new unit-cell volume = 537.25998 a.u.^3 ( 79.61371 Ang^3 )
density = 3.12445 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.284524712 -0.016263250 -0.107583712
0.553327444 1.122002255 -0.117318995
0.534119448 0.293535298 1.011684309
ATOMIC_POSITIONS (alat)
As 0.3674760898 0.4601447199 0.2847707678
As -0.3674760898 -0.4601447199 -0.2847707678
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 3.034E-04 0.000E+00
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 9.0
total cpu time spent up to now is 0.4 secs
total energy = -25.16630129 Ry
estimated scf accuracy < 0.00198100 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.98E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -25.16664982 Ry
estimated scf accuracy < 0.00022410 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.24E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -25.16668244 Ry
estimated scf accuracy < 0.00001962 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.96E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -25.16668178 Ry
estimated scf accuracy < 0.00004967 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.96E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -25.16668831 Ry
estimated scf accuracy < 0.00000059 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.92E-09, avg # of iterations = 4.0
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-9.9932 -4.9389 -0.3006 -0.1710 0.6002 3.3635 3.5265 4.3738
5.5867
the Fermi energy is 2.0319 ev
! total energy = -25.16668856 Ry
estimated scf accuracy < 0.00000007 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.16668856 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01311617 0.00181532 -0.00322291
atom 2 type 1 force = 0.01311617 -0.00181532 0.00322291
Total force = 0.019273 Total SCF correction = 0.000279
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -8.67
0.00051761 -0.00061948 -0.00038886 76.14 -91.13 -57.20
-0.00061948 -0.00021170 0.00041222 -91.13 -31.14 60.64
-0.00038886 0.00041222 -0.00048263 -57.20 60.64 -71.00
Entering Dynamics; it = 8 time = 0.05080 pico-seconds
new lattice vectors (alat unit) :
1.321689067 -0.043968647 -0.135562537
0.559465237 1.126990150 -0.113685733
0.537911339 0.296199725 1.009282060
new unit-cell volume = 563.3256 (a.u.)^3
new positions in cryst coord
As 0.013549837 0.334998202 0.309646334
As -0.013549837 -0.334998202 -0.309646334
new positions in cart coord (alat unit)
As 0.371890794 0.468661065 0.272599123
As -0.371890794 -0.468661065 -0.272599123
Ekin = 0.25071463 Ry T = ****** K Etot = -24.91597393
new unit-cell volume = 563.32564 a.u.^3 ( 83.47625 Ang^3 )
density = 2.97987 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.321689067 -0.043968647 -0.135562537
0.559465237 1.126990150 -0.113685733
0.537911339 0.296199725 1.009282060
ATOMIC_POSITIONS (alat)
As 0.3718907941 0.4686610647 0.2725991233
As -0.3718907941 -0.4686610647 -0.2725991233
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 1.225E-03 0.000E+00
total cpu time spent up to now is 0.4 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 8.0
total cpu time spent up to now is 0.4 secs
total energy = -25.18475181 Ry
estimated scf accuracy < 0.00102673 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.03E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -25.18496773 Ry
estimated scf accuracy < 0.00011998 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.20E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -25.18498750 Ry
estimated scf accuracy < 0.00001320 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.32E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -25.18498750 Ry
estimated scf accuracy < 0.00003935 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.32E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -25.18499301 Ry
estimated scf accuracy < 0.00000046 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.63E-09, avg # of iterations = 4.0
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.3398 -5.2480 -0.9704 -0.2073 0.0551 2.7969 3.3026 4.2031
5.1070
the Fermi energy is 1.5855 ev
! total energy = -25.18499325 Ry
estimated scf accuracy < 0.00000004 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.18499325 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01890897 -0.00691572 0.03037418
atom 2 type 1 force = 0.01890897 0.00691572 -0.03037418
Total force = 0.051536 Total SCF correction = 0.000221
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -24.32
0.00027030 -0.00046541 -0.00028218 39.76 -68.46 -41.51
-0.00046541 -0.00027739 0.00027945 -68.46 -40.81 41.11
-0.00028218 0.00027945 -0.00048883 -41.51 41.11 -71.91
Entering Dynamics; it = 9 time = 0.05805 pico-seconds
new lattice vectors (alat unit) :
1.362520200 -0.074676865 -0.165469174
0.558672101 1.126348124 -0.109563879
0.537282685 0.299018795 1.006812943
new unit-cell volume = 588.6706 (a.u.)^3
new positions in cryst coord
As 0.012827159 0.334631695 0.310480414
As -0.012827159 -0.334631695 -0.310480414
new positions in cart coord (alat unit)
As 0.371242406 0.468793369 0.273809653
As -0.371242406 -0.468793369 -0.273809653
Ekin = 0.17083396 Ry T = ****** K Etot = -25.01415929
new unit-cell volume = 588.67059 a.u.^3 ( 87.23198 Ang^3 )
density = 2.85158 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.362520200 -0.074676865 -0.165469174
0.558672101 1.126348124 -0.109563879
0.537282685 0.299018795 1.006812943
ATOMIC_POSITIONS (alat)
As 0.3712424058 0.4687933694 0.2738096530
As -0.3712424058 -0.4687933694 -0.2738096530
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 1.413E-03 0.000E+00
total cpu time spent up to now is 0.4 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 8.0
negative rho (up, down): 4.776E-07 0.000E+00
total cpu time spent up to now is 0.4 secs
total energy = -25.20153834 Ry
estimated scf accuracy < 0.00036785 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.68E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -25.20161127 Ry
estimated scf accuracy < 0.00002650 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.65E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -25.20161473 Ry
estimated scf accuracy < 0.00000667 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.67E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -25.20161653 Ry
estimated scf accuracy < 0.00000982 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.67E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.6155 -5.4930 -1.2736 -0.5260 -0.4166 2.5112 3.1005 3.8713
4.6782
the Fermi energy is 1.1949 ev
! total energy = -25.20161797 Ry
estimated scf accuracy < 0.00000005 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.20161797 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02393205 -0.00820233 0.03493638
atom 2 type 1 force = 0.02393205 0.00820233 -0.03493638
Total force = 0.061001 Total SCF correction = 0.000124
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -37.47
0.00008930 -0.00034133 -0.00016814 13.14 -50.21 -24.73
-0.00034133 -0.00035313 0.00021603 -50.21 -51.95 31.78
-0.00016814 0.00021603 -0.00050034 -24.73 31.78 -73.60
Entering Dynamics; it = 10 time = 0.06531 pico-seconds
new lattice vectors (alat unit) :
1.405650735 -0.107236507 -0.196297377
0.557409065 1.125193055 -0.104735343
0.536504461 0.302152182 1.004339421
new unit-cell volume = 614.7896 (a.u.)^3
new positions in cryst coord
As 0.011357943 0.333219962 0.312675331
As -0.011357943 -0.333219962 -0.312675331
new positions in cart coord (alat unit)
As 0.369456838 0.468194334 0.276902719
As -0.369456838 -0.468194334 -0.276902719
Ekin = 0.16310152 Ry T = ****** K Etot = -25.03851645
new unit-cell volume = 614.78959 a.u.^3 ( 91.10242 Ang^3 )
density = 2.73043 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.405650735 -0.107236507 -0.196297377
0.557409065 1.125193055 -0.104735343
0.536504461 0.302152182 1.004339421
ATOMIC_POSITIONS (alat)
As 0.3694568383 0.4681943338 0.2769027190
As -0.3694568383 -0.4681943338 -0.2769027190
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 1.785E-03 0.000E+00
total cpu time spent up to now is 0.4 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 10.0
negative rho (up, down): 4.314E-05 0.000E+00
total cpu time spent up to now is 0.4 secs
total energy = -25.21181617 Ry
estimated scf accuracy < 0.00034068 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.41E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -25.21187771 Ry
estimated scf accuracy < 0.00002355 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.36E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -25.21188265 Ry
estimated scf accuracy < 0.00000077 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.74E-09, avg # of iterations = 4.0
total cpu time spent up to now is 0.4 secs
total energy = -25.21188286 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.95E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -25.21188290 Ry
estimated scf accuracy < 0.00000032 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.95E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.8687 -5.7056 -1.5229 -0.8713 -0.8436 2.2913 2.8972 3.5096
4.2965
the Fermi energy is 0.8453 ev
! total energy = -25.21188294 Ry
estimated scf accuracy < 1.3E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.21188294 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02503285 -0.00804635 0.03458869
atom 2 type 1 force = 0.02503285 0.00804635 -0.03458869
Total force = 0.061445 Total SCF correction = 0.000019
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -47.81
-0.00005839 -0.00023552 -0.00007700 -8.59 -34.65 -11.33
-0.00023552 -0.00041310 0.00016393 -34.65 -60.77 24.12
-0.00007700 0.00016393 -0.00050355 -11.33 24.12 -74.07
Entering Dynamics; it = 11 time = 0.07257 pico-seconds
new lattice vectors (alat unit) :
1.449885223 -0.140700934 -0.227349787
0.555906608 1.123658950 -0.099352467
0.536820950 0.305488206 1.006769955
new unit-cell volume = 643.9078 (a.u.)^3
new positions in cryst coord
As 0.009125717 0.330800252 0.316137830
As -0.009125717 -0.330800252 -0.316137830
new positions in cart coord (alat unit)
As 0.366834698 0.466999045 0.283337518
As -0.366834698 -0.466999045 -0.283337518
Ekin = 0.17486229 Ry T = ****** K Etot = -25.03702065
new unit-cell volume = 643.90781 a.u.^3 ( 95.41729 Ang^3 )
density = 2.60696 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.449885223 -0.140700934 -0.227349787
0.555906608 1.123658950 -0.099352467
0.536820950 0.305488206 1.006769955
ATOMIC_POSITIONS (alat)
As 0.3668346985 0.4669990451 0.2833375175
As -0.3668346985 -0.4669990451 -0.2833375175
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 2.121E-03 0.000E+00
total cpu time spent up to now is 0.5 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 8.0
negative rho (up, down): 1.002E-04 0.000E+00
total cpu time spent up to now is 0.5 secs
total energy = -25.21487280 Ry
estimated scf accuracy < 0.00038843 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.88E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -25.21493602 Ry
estimated scf accuracy < 0.00002282 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.28E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -25.21494169 Ry
estimated scf accuracy < 0.00000105 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.05E-08, avg # of iterations = 4.0
total cpu time spent up to now is 0.5 secs
total energy = -25.21494207 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.37E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -25.21494208 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.37E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-11.0919 -5.9384 -1.7357 -1.2505 -1.2314 2.1119 2.6565 3.0826
3.9474
the Fermi energy is 0.5277 ev
! total energy = -25.21494211 Ry
estimated scf accuracy < 4.9E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.21494211 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02222812 -0.00568567 0.02814430
atom 2 type 1 force = 0.02222812 0.00568567 -0.02814430
Total force = 0.051352 Total SCF correction = 0.000028
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -57.28
-0.00017579 -0.00015189 -0.00001527 -25.86 -22.34 -2.25
-0.00015189 -0.00046707 0.00012780 -22.34 -68.71 18.80
-0.00001527 0.00012780 -0.00052519 -2.25 18.80 -77.26
Entering Dynamics; it = 12 time = 0.07982 pico-seconds
new lattice vectors (alat unit) :
1.445678469 -0.174211278 -0.210079823
0.554306807 1.121687218 -0.093556880
0.536980593 0.308922244 1.006745006
new unit-cell volume = 644.5490 (a.u.)^3
new positions in cryst coord
As 0.006429341 0.327372412 0.320515545
As -0.006429341 -0.327372412 -0.320515545
new positions in cart coord (alat unit)
As 0.362870144 0.465103768 0.290698808
As -0.362870144 -0.465103768 -0.290698808
Ekin = 0.17988213 Ry T = ****** K Etot = -25.03505998
new unit-cell volume = 644.54904 a.u.^3 ( 95.51231 Ang^3 )
density = 2.60436 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.445678469 -0.174211278 -0.210079823
0.554306807 1.121687218 -0.093556880
0.536980593 0.308922244 1.006745006
ATOMIC_POSITIONS (alat)
As 0.3628701436 0.4651037678 0.2906988077
As -0.3628701436 -0.4651037678 -0.2906988077
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.5 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.0
total cpu time spent up to now is 0.5 secs
total energy = -25.21943471 Ry
estimated scf accuracy < 0.00019711 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.97E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -25.21947330 Ry
estimated scf accuracy < 0.00001981 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.98E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -25.21947661 Ry
estimated scf accuracy < 0.00000151 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.51E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -25.21947663 Ry
estimated scf accuracy < 0.00000250 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.51E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-11.0727 -5.9165 -1.6544 -1.3554 -1.2458 2.2750 2.6941 2.9101
3.9121
the Fermi energy is 0.5060 ev
! total energy = -25.21947701 Ry
estimated scf accuracy < 0.00000005 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.21947701 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01391306 0.00007756 0.01645528
atom 2 type 1 force = 0.01391306 -0.00007756 -0.01645528
Total force = 0.030475 Total SCF correction = 0.000256
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -57.60
-0.00017497 -0.00013449 -0.00002690 -25.74 -19.78 -3.96
-0.00013449 -0.00048682 0.00011781 -19.78 -71.61 17.33
-0.00002690 0.00011781 -0.00051296 -3.96 17.33 -75.46
Entering Dynamics; it = 13 time = 0.08708 pico-seconds
new lattice vectors (alat unit) :
1.444850146 -0.208287392 -0.209914576
0.551805306 1.117833554 -0.087078162
0.536863631 0.306474461 1.004718761
new unit-cell volume = 646.6573 (a.u.)^3
new positions in cryst coord
As 0.002384768 0.324665698 0.325118326
As -0.002384768 -0.324665698 -0.325118326
new positions in cart coord (alat unit)
As 0.357142092 0.462065958 0.297880592
As -0.357142092 -0.462065958 -0.297880592
Ekin = 0.06524532 Ry T = ****** K Etot = -25.15423169
new unit-cell volume = 646.65727 a.u.^3 ( 95.82472 Ang^3 )
density = 2.59587 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.444850146 -0.208287392 -0.209914576
0.551805306 1.117833554 -0.087078162
0.536863631 0.306474461 1.004718761
ATOMIC_POSITIONS (alat)
As 0.3571420918 0.4620659575 0.2978805917
As -0.3571420918 -0.4620659575 -0.2978805917
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 1.035E-05 0.000E+00
total cpu time spent up to now is 0.5 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.0
total cpu time spent up to now is 0.5 secs
total energy = -25.22226834 Ry
estimated scf accuracy < 0.00024437 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.44E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -25.22231187 Ry
estimated scf accuracy < 0.00001691 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.69E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -25.22231435 Ry
estimated scf accuracy < 0.00000202 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.02E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -25.22231443 Ry
estimated scf accuracy < 0.00000360 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.02E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-11.1013 -5.8771 -1.6958 -1.3907 -1.3096 2.3794 2.7304 2.7784
3.8533
the Fermi energy is 0.4548 ev
! total energy = -25.22231505 Ry
estimated scf accuracy < 0.00000003 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.22231505 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00248415 0.00180393 0.00269414
atom 2 type 1 force = 0.00248415 -0.00180393 -0.00269414
Total force = 0.005776 Total SCF correction = 0.000070
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -56.63
-0.00018041 -0.00010109 -0.00002208 -26.54 -14.87 -3.25
-0.00010109 -0.00048604 0.00010041 -14.87 -71.50 14.77
-0.00002208 0.00010041 -0.00048846 -3.25 14.77 -71.85
Entering Dynamics; it = 14 time = 0.09434 pico-seconds
new lattice vectors (alat unit) :
1.443136867 -0.242800570 -0.209674390
0.548485877 1.112183743 -0.079971827
0.536361099 0.306292047 1.000857693
new unit-cell volume = 646.0862 (a.u.)^3
new positions in cryst coord
As -0.000438183 0.320240392 0.329562161
As 0.000438183 -0.320240392 -0.329562161
new positions in cart coord (alat unit)
As 0.351779297 0.457214817 0.304326490
As -0.351779297 -0.457214817 -0.304326490
Ekin = 0.06930561 Ry T = ****** K Etot = -25.15300944
new unit-cell volume = 646.08618 a.u.^3 ( 95.74009 Ang^3 )
density = 2.59817 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.443136867 -0.242800570 -0.209674390
0.548485877 1.112183743 -0.079971827
0.536361099 0.306292047 1.000857693
ATOMIC_POSITIONS (alat)
As 0.3517792973 0.4572148172 0.3043264904
As -0.3517792973 -0.4572148172 -0.3043264904
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 2.250E-05 0.000E+00
total cpu time spent up to now is 0.6 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.0
total cpu time spent up to now is 0.6 secs
total energy = -25.22356701 Ry
estimated scf accuracy < 0.00028472 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.85E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -25.22362543 Ry
estimated scf accuracy < 0.00002987 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.99E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -25.22363016 Ry
estimated scf accuracy < 0.00000289 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.89E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -25.22363017 Ry
estimated scf accuracy < 0.00000603 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.89E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-11.1217 -5.7885 -1.8459 -1.3539 -1.2720 2.4553 2.7355 2.7971
3.8236
the Fermi energy is 0.4274 ev
! total energy = -25.22363109 Ry
estimated scf accuracy < 0.00000004 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.22363109 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00847061 0.01099426 -0.01070091
atom 2 type 1 force = -0.00847061 -0.01099426 0.01070091
Total force = 0.024784 Total SCF correction = 0.000231
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -53.10
-0.00018447 -0.00006507 -0.00001593 -27.14 -9.57 -2.34
-0.00006507 -0.00046149 0.00005924 -9.57 -67.89 8.71
-0.00001593 0.00005924 -0.00043692 -2.34 8.71 -64.27
Entering Dynamics; it = 15 time = 0.10159 pico-seconds
new lattice vectors (alat unit) :
1.440454051 -0.277549413 -0.209287936
0.544481614 1.105102840 -0.072475283
0.535430575 0.305857480 0.995409208
new unit-cell volume = 643.1025 (a.u.)^3
new positions in cryst coord
As -0.000313692 0.320569188 0.329325096
As 0.000313692 -0.320569188 -0.329325096
new positions in cart coord (alat unit)
As 0.350422895 0.455075529 0.304645542
As -0.350422895 -0.455075529 -0.304645542
Ekin = 0.07075712 Ry T = ****** K Etot = -25.15287397
new unit-cell volume = 643.10251 a.u.^3 ( 95.29796 Ang^3 )
density = 2.61022 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.440454051 -0.277549413 -0.209287936
0.544481614 1.105102840 -0.072475283
0.535430575 0.305857480 0.995409208
ATOMIC_POSITIONS (alat)
As 0.3504228949 0.4550755285 0.3046455424
As -0.3504228949 -0.4550755285 -0.3046455424
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 1.101E-04 0.000E+00
total cpu time spent up to now is 0.6 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.0
negative rho (up, down): 2.390E-06 0.000E+00
total cpu time spent up to now is 0.6 secs
total energy = -25.22548717 Ry
estimated scf accuracy < 0.00005698 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.70E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.6 secs
total energy = -25.22549374 Ry
estimated scf accuracy < 0.00000401 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.01E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.6 secs
total energy = -25.22549407 Ry
estimated scf accuracy < 0.00000034 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.44E-09, avg # of iterations = 3.0
total cpu time spent up to now is 0.6 secs
total energy = -25.22549416 Ry
estimated scf accuracy < 0.00000049 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.44E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-11.1678 -5.6363 -1.8650 -1.4007 -1.2774 2.5146 2.7436 2.9179
3.8108
the Fermi energy is 0.4063 ev
! total energy = -25.22549424 Ry
estimated scf accuracy < 6.4E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.22549424 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00814570 0.01084611 -0.00889364
atom 2 type 1 force = -0.00814570 -0.01084611 0.00889364
Total force = 0.022938 Total SCF correction = 0.000021
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -46.58
-0.00017888 -0.00001547 -0.00000136 -26.31 -2.28 -0.20
-0.00001547 -0.00041321 0.00001428 -2.28 -60.79 2.10
-0.00000136 0.00001428 -0.00035781 -0.20 2.10 -52.64
Entering Dynamics; it = 16 time = 0.10885 pico-seconds
new lattice vectors (alat unit) :
1.436712820 -0.275489805 -0.208579714
0.539966151 1.097046287 -0.064739137
0.534243997 0.305180455 0.988748944
new unit-cell volume = 630.9148 (a.u.)^3
new positions in cryst coord
As -0.000043923 0.321535992 0.328776854
As 0.000043923 -0.321535992 -0.328776854
new positions in cart coord (alat unit)
As 0.349202508 0.453088237 0.304270966
As -0.349202508 -0.453088237 -0.304270966
Ekin = 0.06501225 Ry T = ****** K Etot = -25.16048199
new unit-cell volume = 630.91481 a.u.^3 ( 93.49193 Ang^3 )
density = 2.66064 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.436712820 -0.275489805 -0.208579714
0.539966151 1.097046287 -0.064739137
0.534243997 0.305180455 0.988748944
ATOMIC_POSITIONS (alat)
As 0.3492025081 0.4530882366 0.3042709665
As -0.3492025081 -0.4530882366 -0.3042709665
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.6 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.0
total cpu time spent up to now is 0.6 secs
total energy = -25.22951040 Ry
estimated scf accuracy < 0.00008386 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.39E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -25.22952132 Ry
estimated scf accuracy < 0.00000240 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.40E-08, avg # of iterations = 4.0
total cpu time spent up to now is 0.6 secs
total energy = -25.22952216 Ry
estimated scf accuracy < 0.00000026 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.59E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -25.22952219 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.25E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-11.1501 -5.3898 -1.7787 -1.3448 -1.2081 2.6735 2.8459 3.1347
3.8859
the Fermi energy is 0.4670 ev
! total energy = -25.22952224 Ry
estimated scf accuracy < 0.00000003 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.22952224 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00723054 0.00888011 -0.00565949
atom 2 type 1 force = -0.00723054 -0.00888011 0.00565949
Total force = 0.018065 Total SCF correction = 0.000024
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -36.22
-0.00015090 0.00001429 0.00001283 -22.20 2.10 1.89
0.00001429 -0.00032734 -0.00002274 2.10 -48.15 -3.34
0.00001283 -0.00002274 -0.00026044 1.89 -3.34 -38.31
Entering Dynamics; it = 17 time = 0.11611 pico-seconds
new lattice vectors (alat unit) :
1.431883390 -0.275092120 -0.207572337
0.535257346 1.086842131 -0.056947131
0.532878233 0.303836821 0.980588713
new unit-cell volume = 616.6909 (a.u.)^3
new positions in cryst coord
As 0.000365684 0.323001930 0.328111846
As -0.000365684 -0.323001930 -0.328111846
new positions in cart coord (alat unit)
As 0.348256434 0.450643970 0.303272834
As -0.348256434 -0.450643970 -0.303272834
Ekin = 0.01290674 Ry T = ****** K Etot = -25.21661550
new unit-cell volume = 616.69091 a.u.^3 ( 91.38416 Ang^3 )
density = 2.72201 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.431883390 -0.275092120 -0.207572337
0.535257346 1.086842131 -0.056947131
0.532878233 0.303836821 0.980588713
ATOMIC_POSITIONS (alat)
As 0.3482564340 0.4506439697 0.3032728339
As -0.3482564340 -0.4506439697 -0.3032728339
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.6 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.0
total cpu time spent up to now is 0.6 secs
total energy = -25.23254719 Ry
estimated scf accuracy < 0.00011841 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.18E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -25.23256169 Ry
estimated scf accuracy < 0.00000341 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.41E-08, avg # of iterations = 4.0
total cpu time spent up to now is 0.7 secs
total energy = -25.23256265 Ry
estimated scf accuracy < 0.00000173 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.73E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -25.23256310 Ry
estimated scf accuracy < 0.00000064 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.45E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-11.1329 -5.0866 -1.6637 -1.2801 -1.1351 2.8356 2.9987 3.3990
3.9770
the Fermi energy is 0.5397 ev
! total energy = -25.23256322 Ry
estimated scf accuracy < 6.3E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.23256322 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00497103 0.00478700 -0.00150757
atom 2 type 1 force = -0.00497103 -0.00478700 0.00150757
Total force = 0.009990 Total SCF correction = 0.000027
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -22.53
-0.00011267 0.00005565 0.00003547 -16.57 8.19 5.22
0.00005565 -0.00021395 -0.00006520 8.19 -31.47 -9.59
0.00003547 -0.00006520 -0.00013284 5.22 -9.59 -19.54
Entering Dynamics; it = 18 time = 0.12336 pico-seconds
new lattice vectors (alat unit) :
1.426180527 -0.274028927 -0.206125116
0.537280800 1.075264204 -0.062670775
0.533424797 0.301907263 0.971586308
new unit-cell volume = 604.2678 (a.u.)^3
new positions in cryst coord
As 0.000904385 0.324637763 0.327726531
As -0.000904385 -0.324637763 -0.327726531
new positions in cart coord (alat unit)
As 0.350528911 0.447766558 0.297882894
As -0.350528911 -0.447766558 -0.297882894
Ekin = 0.01639972 Ry T = ****** K Etot = -25.21616350
new unit-cell volume = 604.26779 a.u.^3 ( 89.54325 Ang^3 )
density = 2.77797 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.426180527 -0.274028927 -0.206125116
0.537280800 1.075264204 -0.062670775
0.533424797 0.301907263 0.971586308
ATOMIC_POSITIONS (alat)
As 0.3505289110 0.4477665581 0.2978828936
As -0.3505289110 -0.4477665581 -0.2978828936
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.7 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
total cpu time spent up to now is 0.7 secs
total energy = -25.23447067 Ry
estimated scf accuracy < 0.00008639 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.64E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -25.23448549 Ry
estimated scf accuracy < 0.00000302 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.02E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -25.23448617 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.67E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-11.1091 -4.8532 -1.5196 -1.2062 -1.0920 2.9060 3.2256 3.6073
4.0709
the Fermi energy is 0.6160 ev
! total energy = -25.23448621 Ry
estimated scf accuracy < 0.00000005 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.23448621 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00093198 -0.00325946 -0.00053193
atom 2 type 1 force = 0.00093198 0.00325946 0.00053193
Total force = 0.004853 Total SCF correction = 0.000095
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -11.54
-0.00007208 0.00008468 0.00005477 -10.60 12.46 8.06
0.00008468 -0.00011940 -0.00007399 12.46 -17.56 -10.88
0.00005477 -0.00007399 -0.00004390 8.06 -10.88 -6.46
Entering Dynamics; it = 19 time = 0.13062 pico-seconds
new lattice vectors (alat unit) :
1.419757923 -0.272057187 -0.204091174
0.537713742 1.062999805 -0.062951455
0.533810788 0.299512277 0.962221819
new unit-cell volume = 589.7528 (a.u.)^3
new positions in cryst coord
As 0.000907070 0.324526596 0.327710732
As -0.000907070 -0.324526596 -0.327710732
new positions in cart coord (alat unit)
As 0.350725754 0.442878321 0.294715870
As -0.350725754 -0.442878321 -0.294715870
Ekin = 0.01258543 Ry T = ****** K Etot = -25.22190078
new unit-cell volume = 589.75275 a.u.^3 ( 87.39234 Ang^3 )
density = 2.84634 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.419757923 -0.272057187 -0.204091174
0.537713742 1.062999805 -0.062951455
0.533810788 0.299512277 0.962221819
ATOMIC_POSITIONS (alat)
As 0.3507257543 0.4428783214 0.2947158700
As -0.3507257543 -0.4428783214 -0.2947158700
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.7 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
total cpu time spent up to now is 0.7 secs
total energy = -25.23502170 Ry
estimated scf accuracy < 0.00009300 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.30E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -25.23503373 Ry
estimated scf accuracy < 0.00000242 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.42E-08, avg # of iterations = 4.0
total cpu time spent up to now is 0.7 secs
total energy = -25.23503457 Ry
estimated scf accuracy < 0.00000184 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.84E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
total energy = -25.23503503 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.40E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-11.0653 -4.5611 -1.4171 -1.1117 -0.9561 3.0910 3.4005 3.8646
4.1831
the Fermi energy is 0.7112 ev
! total energy = -25.23503508 Ry
estimated scf accuracy < 4.7E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.23503508 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00093617 -0.00381728 -0.00020898
atom 2 type 1 force = 0.00093617 0.00381728 0.00020898
Total force = 0.005566 Total SCF correction = 0.000055
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 3.08
-0.00002570 0.00011520 0.00007156 -3.78 16.95 10.53
0.00011520 0.00000243 -0.00011387 16.95 0.36 -16.75
0.00007156 -0.00011387 0.00008600 10.53 -16.75 12.65
Entering Dynamics; it = 20 time = 0.13788 pico-seconds
new lattice vectors (alat unit) :
1.412925945 -0.268984693 -0.201365724
0.538900301 1.065721138 -0.063751885
0.534877660 0.296733160 0.967036910
new unit-cell volume = 590.7901 (a.u.)^3
new positions in cryst coord
As 0.000965987 0.324249429 0.327692891
As -0.000965987 -0.324249429 -0.327692891
new positions in cart coord (alat unit)
As 0.351378590 0.442536982 0.296025092
As -0.351378590 -0.442536982 -0.296025092
Ekin = 0.01238288 Ry T = ****** K Etot = -25.22265221
new unit-cell volume = 590.79013 a.u.^3 ( 87.54607 Ang^3 )
density = 2.84135 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.412925945 -0.268984693 -0.201365724
0.538900301 1.065721138 -0.063751885
0.534877660 0.296733160 0.967036910
ATOMIC_POSITIONS (alat)
As 0.3513785899 0.4425369820 0.2960250915
As -0.3513785899 -0.4425369820 -0.2960250915
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.7 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
total cpu time spent up to now is 0.7 secs
total energy = -25.23604685 Ry
estimated scf accuracy < 0.00001851 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.85E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -25.23604936 Ry
estimated scf accuracy < 0.00000121 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.21E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-11.0317 -4.6500 -1.4053 -1.0773 -0.9519 3.0678 3.3928 3.8022
4.1934
the Fermi energy is 0.7272 ev
! total energy = -25.23604958 Ry
estimated scf accuracy < 0.00000007 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.23604958 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00126951 -0.00300537 -0.00174360
atom 2 type 1 force = 0.00126951 0.00300537 0.00174360
Total force = 0.005231 Total SCF correction = 0.000089
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -2.08
-0.00002524 0.00008550 0.00005166 -3.71 12.58 7.60
0.00008550 -0.00004437 -0.00008785 12.58 -6.53 -12.92
0.00005166 -0.00008785 0.00002718 7.60 -12.92 4.00
Entering Dynamics; it = 21 time = 0.14513 pico-seconds
new lattice vectors (alat unit) :
1.405754744 -0.265088298 -0.198144773
0.540634685 1.065784006 -0.065001745
0.536419811 0.293592144 0.967226108
new unit-cell volume = 587.6326 (a.u.)^3
new positions in cryst coord
As 0.001045343 0.323991934 0.327450920
As -0.001045343 -0.323991934 -0.327450920
new positions in cart coord (alat unit)
As 0.352281934 0.441165331 0.295451909
As -0.352281934 -0.441165331 -0.295451909
Ekin = 0.00271128 Ry T = ****** K Etot = -25.23333830
new unit-cell volume = 587.63259 a.u.^3 ( 87.07817 Ang^3 )
density = 2.85661 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.405754744 -0.265088298 -0.198144773
0.540634685 1.065784006 -0.065001745
0.536419811 0.293592144 0.967226108
ATOMIC_POSITIONS (alat)
As 0.3522819336 0.4411653309 0.2954519088
As -0.3522819336 -0.4411653309 -0.2954519088
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.8 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.46E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -25.23681996 Ry
estimated scf accuracy < 0.00000843 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.43E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -25.23682096 Ry
estimated scf accuracy < 0.00000085 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.48E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total energy = -25.23682096 Ry
estimated scf accuracy < 0.00000092 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.48E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.9884 -4.6462 -1.3687 -1.0183 -0.9033 3.1083 3.4316 3.8188
4.2383
the Fermi energy is 0.7718 ev
! total energy = -25.23682113 Ry
estimated scf accuracy < 7.4E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.23682113 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00101997 -0.00234606 -0.00175595
atom 2 type 1 force = 0.00101997 0.00234606 0.00175595
Total force = 0.004388 Total SCF correction = 0.000028
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -2.43
-0.00001255 0.00006522 0.00003741 -1.85 9.59 5.50
0.00006522 -0.00005237 -0.00007759 9.59 -7.70 -11.41
0.00003741 -0.00007759 0.00001541 5.50 -11.41 2.27
Entering Dynamics; it = 22 time = 0.15239 pico-seconds
new lattice vectors (alat unit) :
1.398433921 -0.260551048 -0.194555631
0.542851749 1.065760225 -0.066687850
0.538374096 0.290067043 0.967527978
new unit-cell volume = 584.3945 (a.u.)^3
new positions in cryst coord
As 0.001166167 0.323689006 0.327092397
As -0.001166167 -0.323689006 -0.327092397
new positions in cart coord (alat unit)
As 0.353444024 0.439549746 0.294658037
As -0.353444024 -0.439549746 -0.294658037
Ekin = 0.00344599 Ry T = ****** K Etot = -25.23337513
new unit-cell volume = 584.39451 a.u.^3 ( 86.59833 Ang^3 )
density = 2.87244 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.398433921 -0.260551048 -0.194555631
0.542851749 1.065760225 -0.066687850
0.538374096 0.290067043 0.967527978
ATOMIC_POSITIONS (alat)
As 0.3534440241 0.4395497459 0.2946580372
As -0.3534440241 -0.4395497459 -0.2946580372
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.8 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
total cpu time spent up to now is 0.8 secs
total energy = -25.23749500 Ry
estimated scf accuracy < 0.00001046 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.05E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -25.23749629 Ry
estimated scf accuracy < 0.00000089 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.93E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -25.23749630 Ry
estimated scf accuracy < 0.00000038 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.82E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.9410 -4.6472 -1.3311 -0.9540 -0.8505 3.1523 3.4698 3.8316
4.2859
the Fermi energy is 0.8194 ev
! total energy = -25.23749638 Ry
estimated scf accuracy < 0.00000001 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.23749638 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00062122 -0.00137981 -0.00138742
atom 2 type 1 force = 0.00062122 0.00137981 0.00138742
Total force = 0.002903 Total SCF correction = 0.000032
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -3.00
0.00000067 0.00004056 0.00002056 0.10 5.97 3.02
0.00004056 -0.00006284 -0.00006550 5.97 -9.24 -9.64
0.00002056 -0.00006550 0.00000102 3.02 -9.64 0.15
Entering Dynamics; it = 23 time = 0.15965 pico-seconds
new lattice vectors (alat unit) :
1.400271682 -0.255592260 -0.190746997
0.545459877 1.065584973 -0.068792304
0.540654434 0.286126214 0.967842200
new unit-cell volume = 584.3941 (a.u.)^3
new positions in cryst coord
As 0.001332401 0.323413559 0.326609441
As -0.001332401 -0.323413559 -0.326609441
new positions in cart coord (alat unit)
As 0.354857686 0.437735600 0.293603884
As -0.354857686 -0.437735600 -0.293603884
Ekin = 0.00409542 Ry T = ****** K Etot = -25.23340096
new unit-cell volume = 584.39406 a.u.^3 ( 86.59827 Ang^3 )
density = 2.87244 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.400271682 -0.255592260 -0.190746997
0.545459877 1.065584973 -0.068792304
0.540654434 0.286126214 0.967842200
ATOMIC_POSITIONS (alat)
As 0.3548576864 0.4377355997 0.2936038842
As -0.3548576864 -0.4377355997 -0.2936038842
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.8 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.82E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -25.23796444 Ry
estimated scf accuracy < 0.00000691 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.91E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -25.23796493 Ry
estimated scf accuracy < 0.00000064 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.41E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total energy = -25.23796492 Ry
estimated scf accuracy < 0.00000071 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.41E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.9252 -4.6820 -1.3279 -0.9359 -0.8354 3.1602 3.4721 3.8042
4.2968
the Fermi energy is 0.8314 ev
! total energy = -25.23796506 Ry
estimated scf accuracy < 0.00000002 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.23796506 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00043307 -0.00057226 -0.00065107
atom 2 type 1 force = 0.00043307 0.00057226 0.00065107
Total force = 0.001370 Total SCF correction = 0.000052
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -4.90
-0.00000323 0.00002280 0.00000935 -0.48 3.35 1.38
0.00002280 -0.00007869 -0.00005320 3.35 -11.58 -7.83
0.00000935 -0.00005320 -0.00001799 1.38 -7.83 -2.65
Entering Dynamics; it = 24 time = 0.16690 pico-seconds
new lattice vectors (alat unit) :
1.400293928 -0.250373186 -0.186816625
0.548305155 1.065064022 -0.071221806
0.543120475 0.281793514 0.967556829
new unit-cell volume = 583.2178 (a.u.)^3
new positions in cryst coord
As 0.001472219 0.323133204 0.326086109
As -0.001472219 -0.323133204 -0.326086109
new positions in cart coord (alat unit)
As 0.356341183 0.435677896 0.292217676
As -0.356341183 -0.435677896 -0.292217676
Ekin = 0.00298846 Ry T = ****** K Etot = -25.23497660
new unit-cell volume = 583.21776 a.u.^3 ( 86.42395 Ang^3 )
density = 2.87824 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.400293928 -0.250373186 -0.186816625
0.548305155 1.065064022 -0.071221806
0.543120475 0.281793514 0.967556829
ATOMIC_POSITIONS (alat)
As 0.3563411834 0.4356778959 0.2922176762
As -0.3563411834 -0.4356778959 -0.2922176762
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.8 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.69E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -25.23836509 Ry
estimated scf accuracy < 0.00000785 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.85E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -25.23836565 Ry
estimated scf accuracy < 0.00000089 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.88E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total energy = -25.23836565 Ry
estimated scf accuracy < 0.00000122 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.88E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.9003 -4.7016 -1.3132 -0.9035 -0.8066 3.1830 3.4897 3.7918
4.3204
the Fermi energy is 0.8554 ev
! total energy = -25.23836587 Ry
estimated scf accuracy < 0.00000001 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.23836587 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00004891 0.00016966 0.00012163
atom 2 type 1 force = 0.00004891 -0.00016966 -0.00012163
Total force = 0.000303 Total SCF correction = 0.000047
SCF correction compared to forces is large: reduce conv_thr to get better values
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -6.10
-0.00000222 0.00000295 -0.00000364 -0.33 0.43 -0.54
0.00000295 -0.00008981 -0.00004091 0.43 -13.21 -6.02
-0.00000364 -0.00004091 -0.00003241 -0.54 -6.02 -4.77
Entering Dynamics; it = 25 time = 0.17416 pico-seconds
new lattice vectors (alat unit) :
1.400407239 -0.245060952 -0.182873266
0.551276463 1.064066441 -0.073936446
0.545669061 0.277058700 0.967339342
new unit-cell volume = 581.8853 (a.u.)^3
new positions in cryst coord
As 0.001470833 0.323137351 0.326093362
As -0.001470833 -0.323137351 -0.326093362
new positions in cart coord (alat unit)
As 0.358136840 0.433826170 0.291282335
As -0.358136840 -0.433826170 -0.291282335
Ekin = 0.00334650 Ry T = ****** K Etot = -25.23501937
new unit-cell volume = 581.88531 a.u.^3 ( 86.22651 Ang^3 )
density = 2.88483 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.400407239 -0.245060952 -0.182873266
0.551276463 1.064066441 -0.073936446
0.545669061 0.277058700 0.967339342
ATOMIC_POSITIONS (alat)
As 0.3581368402 0.4338261704 0.2912823349
As -0.3581368402 -0.4338261704 -0.2912823349
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.9 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
total cpu time spent up to now is 0.9 secs
total energy = -25.23864829 Ry
estimated scf accuracy < 0.00001081 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.08E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -25.23865021 Ry
estimated scf accuracy < 0.00000124 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.24E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
total energy = -25.23865030 Ry
estimated scf accuracy < 0.00000042 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.22E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -25.23865040 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.95E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.8782 -4.7157 -1.2804 -0.8712 -0.7954 3.1816 3.5334 3.7829
4.3461
the Fermi energy is 0.8801 ev
! total energy = -25.23865045 Ry
estimated scf accuracy < 1.2E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.23865045 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00097702 -0.00103528 -0.00129364
atom 2 type 1 force = 0.00097702 0.00103528 0.00129364
Total force = 0.002720 Total SCF correction = 0.000043
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -6.98
0.00000323 -0.00001172 -0.00001405 0.48 -1.72 -2.07
-0.00001172 -0.00009505 -0.00002002 -1.72 -13.98 -2.94
-0.00001405 -0.00002002 -0.00005051 -2.07 -2.94 -7.43
Entering Dynamics; it = 26 time = 0.18142 pico-seconds
new lattice vectors (alat unit) :
1.400702661 -0.246695938 -0.186266943
0.554301961 1.062509821 -0.076832323
0.548230174 0.271991480 0.966805790
new unit-cell volume = 582.6359 (a.u.)^3
new positions in cryst coord
As 0.001473872 0.323112298 0.326036492
As -0.001473872 -0.323112298 -0.326036492
new positions in cart coord (alat unit)
As 0.359909279 0.431625539 0.290113966
As -0.359909279 -0.431625539 -0.290113966
Ekin = 0.00353635 Ry T = ****** K Etot = -25.23511409
new unit-cell volume = 582.63585 a.u.^3 ( 86.33773 Ang^3 )
density = 2.88111 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.400702661 -0.246695938 -0.186266943
0.554301961 1.062509821 -0.076832323
0.548230174 0.271991480 0.966805790
ATOMIC_POSITIONS (alat)
As 0.3599092789 0.4316255395 0.2901139658
As -0.3599092789 -0.4316255395 -0.2901139658
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.9 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.68E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
total energy = -25.23870077 Ry
estimated scf accuracy < 0.00000854 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.54E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -25.23870242 Ry
estimated scf accuracy < 0.00000064 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.40E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.8817 -4.7455 -1.2764 -0.8752 -0.8099 3.1564 3.5520 3.7571
4.3428
the Fermi energy is 0.8768 ev
! total energy = -25.23870253 Ry
estimated scf accuracy < 0.00000003 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.23870253 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00211767 -0.00224258 -0.00251711
atom 2 type 1 force = 0.00211767 0.00224258 0.00251711
Total force = 0.005630 Total SCF correction = 0.000062
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -8.59
-0.00000090 -0.00001675 -0.00001627 -0.13 -2.46 -2.39
-0.00001675 -0.00010496 -0.00000710 -2.46 -15.44 -1.04
-0.00001627 -0.00000710 -0.00006928 -2.39 -1.04 -10.19
Entering Dynamics; it = 27 time = 0.18867 pico-seconds
new lattice vectors (alat unit) :
1.401105040 -0.246787085 -0.186379522
0.553315291 1.060237925 -0.079830840
0.546080002 0.266612940 0.965806289
new unit-cell volume = 581.4097 (a.u.)^3
new positions in cryst coord
As 0.001481112 0.323017256 0.325855872
As -0.001481112 -0.323017256 -0.325855872
new positions in cart coord (alat unit)
As 0.358748956 0.428987018 0.288650863
As -0.358748956 -0.428987018 -0.288650863
Ekin = 0.00220357 Ry T = ****** K Etot = -25.23649896
new unit-cell volume = 581.40969 a.u.^3 ( 86.15603 Ang^3 )
density = 2.88719 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.401105040 -0.246787085 -0.186379522
0.553315291 1.060237925 -0.079830840
0.546080002 0.266612940 0.965806289
ATOMIC_POSITIONS (alat)
As 0.3587489556 0.4289870181 0.2886508628
As -0.3587489556 -0.4289870181 -0.2886508628
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.9 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
total cpu time spent up to now is 0.9 secs
total energy = -25.23888397 Ry
estimated scf accuracy < 0.00001816 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.82E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -25.23888788 Ry
estimated scf accuracy < 0.00000174 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.74E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.8878 -4.7335 -1.2597 -0.8746 -0.8110 3.1498 3.6158 3.7677
4.3527
the Fermi energy is 0.8827 ev
! total energy = -25.23888815 Ry
estimated scf accuracy < 0.00000007 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.23888815 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00391847 -0.00437848 -0.00426161
atom 2 type 1 force = 0.00391847 0.00437848 0.00426161
Total force = 0.010265 Total SCF correction = 0.000014
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -8.25
0.00000039 -0.00001310 -0.00001408 0.06 -1.93 -2.07
-0.00001310 -0.00009776 0.00000171 -1.93 -14.38 0.25
-0.00001408 0.00000171 -0.00007092 -2.07 0.25 -10.43
Entering Dynamics; it = 28 time = 0.19593 pico-seconds
new lattice vectors (alat unit) :
1.401594719 -0.246929262 -0.186577891
0.553314183 1.057316037 -0.082861882
0.546038221 0.261011628 0.964355900
new unit-cell volume = 579.8727 (a.u.)^3
new positions in cryst coord
As 0.001496946 0.322767883 0.325468771
As -0.001496946 -0.322767883 -0.325468771
new positions in cart coord (alat unit)
As 0.358408547 0.425849153 0.286843278
As -0.358408547 -0.425849153 -0.286843278
Ekin = 0.00187881 Ry T = ****** K Etot = -25.23700934
new unit-cell volume = 579.87274 a.u.^3 ( 85.92827 Ang^3 )
density = 2.89484 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.401594719 -0.246929262 -0.186577891
0.553314183 1.057316037 -0.082861882
0.546038221 0.261011628 0.964355900
ATOMIC_POSITIONS (alat)
As 0.3584085470 0.4258491528 0.2868432781
As -0.3584085470 -0.4258491528 -0.2868432781
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.0 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
total cpu time spent up to now is 1.0 secs
total energy = -25.23910854 Ry
estimated scf accuracy < 0.00001058 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.06E-07, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
total energy = -25.23911035 Ry
estimated scf accuracy < 0.00000087 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.66E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
total energy = -25.23911045 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.24E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
total energy = -25.23911047 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.24E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.8870 -4.7184 -1.2472 -0.8672 -0.7979 3.1628 3.6672 3.7810
4.3667
the Fermi energy is 0.8934 ev
! total energy = -25.23911050 Ry
estimated scf accuracy < 1.2E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.23911050 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00478175 -0.00539239 -0.00510549
atom 2 type 1 force = 0.00478175 0.00539239 0.00510549
Total force = 0.012491 Total SCF correction = 0.000041
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -7.74
0.00000121 -0.00001354 -0.00001501 0.18 -1.99 -2.21
-0.00001354 -0.00009056 0.00000722 -1.99 -13.32 1.06
-0.00001501 0.00000722 -0.00006847 -2.21 1.06 -10.07
Entering Dynamics; it = 29 time = 0.20319 pico-seconds
new lattice vectors (alat unit) :
1.402187088 -0.247136481 -0.186877131
0.553307419 1.053789293 -0.085894634
0.545945883 0.255233975 0.962476596
new unit-cell volume = 577.8411 (a.u.)^3
new positions in cryst coord
As 0.001528282 0.322334674 0.324819846
As -0.001528282 -0.322334674 -0.324819846
new positions in cart coord (alat unit)
As 0.357827162 0.422200194 0.284659080
As -0.357827162 -0.422200194 -0.284659080
Ekin = 0.00219177 Ry T = 9895.0 K Etot = -25.23691873
new unit-cell volume = 577.84110 a.u.^3 ( 85.62722 Ang^3 )
density = 2.90502 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.402187088 -0.247136481 -0.186877131
0.553307419 1.053789293 -0.085894634
0.545945883 0.255233975 0.962476596
ATOMIC_POSITIONS (alat)
As 0.3578271617 0.4222001939 0.2846590800
As -0.3578271617 -0.4222001939 -0.2846590800
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.0 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.59E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -25.23941207 Ry
estimated scf accuracy < 0.00000862 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.62E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
total energy = -25.23941307 Ry
estimated scf accuracy < 0.00000053 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.34E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.8831 -4.6934 -1.2391 -0.8563 -0.7710 3.1969 3.7145 3.8028
4.3842
the Fermi energy is 0.9075 ev
! total energy = -25.23941314 Ry
estimated scf accuracy < 0.00000004 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.23941314 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00485290 -0.00544425 -0.00500382
atom 2 type 1 force = 0.00485290 0.00544425 0.00500382
Total force = 0.012508 Total SCF correction = 0.000090
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -6.80
0.00000102 -0.00001589 -0.00001682 0.15 -2.34 -2.47
-0.00001589 -0.00008066 0.00000656 -2.34 -11.86 0.97
-0.00001682 0.00000656 -0.00005896 -2.47 0.97 -8.67
Entering Dynamics; it = 30 time = 0.21044 pico-seconds
new lattice vectors (alat unit) :
1.402894281 -0.247436752 -0.187298580
0.553276669 1.049716499 -0.088942495
0.545783448 0.249287506 0.960219773
new unit-cell volume = 575.3872 (a.u.)^3
new positions in cryst coord
As 0.001573121 0.321702758 0.323916245
As -0.001573121 -0.321702758 -0.323916245
new positions in cart coord (alat unit)
As 0.356985677 0.418055718 0.282123094
As -0.356985677 -0.418055718 -0.282123094
Ekin = 0.00259112 Ry T = 9556.9 K Etot = -25.23682202
new unit-cell volume = 575.38722 a.u.^3 ( 85.26359 Ang^3 )
density = 2.91741 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.402894281 -0.247436752 -0.187298580
0.553276669 1.049716499 -0.088942495
0.545783448 0.249287506 0.960219773
ATOMIC_POSITIONS (alat)
As 0.3569856773 0.4180557184 0.2821230939
As -0.3569856773 -0.4180557184 -0.2821230939
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.0 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.89E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -25.23978026 Ry
estimated scf accuracy < 0.00000792 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.92E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -25.23978086 Ry
estimated scf accuracy < 0.00000040 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.05E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.8762 -4.6602 -1.2366 -0.8428 -0.7302 3.2516 3.7574 3.8315
4.4051
the Fermi energy is 0.9249 ev
! total energy = -25.23978090 Ry
estimated scf accuracy < 0.00000002 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.23978090 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00412799 -0.00461641 -0.00411230
atom 2 type 1 force = 0.00412799 0.00461641 0.00411230
Total force = 0.010513 Total SCF correction = 0.000073
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -5.49
-0.00000038 -0.00002032 -0.00001963 -0.06 -2.99 -2.89
-0.00002032 -0.00006862 0.00000012 -2.99 -10.09 0.02
-0.00001963 0.00000012 -0.00004305 -2.89 0.02 -6.33
Entering Dynamics; it = 31 time = 0.21770 pico-seconds
new lattice vectors (alat unit) :
1.403723890 -0.247873477 -0.187870834
0.553187986 1.045167592 -0.092061476
0.545518744 0.243141520 0.957663973
new unit-cell volume = 572.6110 (a.u.)^3
new positions in cryst coord
As 0.001636676 0.320885495 0.322803046
As -0.001636676 -0.320885495 -0.322803046
new positions in cart coord (alat unit)
As 0.355902554 0.413460255 0.279288171
As -0.355902554 -0.413460255 -0.279288171
Ekin = 0.00306156 Ry T = 9241.9 K Etot = -25.23671933
new unit-cell volume = 572.61096 a.u.^3 ( 84.85219 Ang^3 )
density = 2.93155 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.403723890 -0.247873477 -0.187870834
0.553187986 1.045167592 -0.092061476
0.545518744 0.243141520 0.957663973
ATOMIC_POSITIONS (alat)
As 0.3559025543 0.4134602550 0.2792881714
As -0.3559025543 -0.4134602550 -0.2792881714
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.0 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.64E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -25.24016813 Ry
estimated scf accuracy < 0.00000866 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.66E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -25.24016862 Ry
estimated scf accuracy < 0.00000043 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.34E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.8672 -4.6208 -1.2391 -0.8273 -0.6777 3.3229 3.7979 3.8653
4.4283
the Fermi energy is 0.9446 ev
! total energy = -25.24016865 Ry
estimated scf accuracy < 0.00000002 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.24016865 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00281753 -0.00301618 -0.00258027
atom 2 type 1 force = 0.00281753 0.00301618 0.00258027
Total force = 0.006884 Total SCF correction = 0.000092
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -3.94
-0.00000354 -0.00002646 -0.00002335 -0.52 -3.89 -3.44
-0.00002646 -0.00005489 -0.00001160 -3.89 -8.07 -1.71
-0.00002335 -0.00001160 -0.00002199 -3.44 -1.71 -3.23
Entering Dynamics; it = 32 time = 0.22496 pico-seconds
new lattice vectors (alat unit) :
1.404672775 -0.248502384 -0.188628748
0.552991398 1.040223391 -0.095347227
0.545105607 0.236730360 0.954909856
new unit-cell volume = 569.6317 (a.u.)^3
new positions in cryst coord
As 0.001703739 0.319920524 0.321570141
As -0.001703739 -0.319920524 -0.321570141
new positions in cart coord (alat unit)
As 0.354596181 0.408490845 0.276245588
As -0.354596181 -0.408490845 -0.276245588
Ekin = 0.00356077 Ry T = 8947.8 K Etot = -25.23660788
new unit-cell volume = 569.63174 a.u.^3 ( 84.41072 Ang^3 )
density = 2.94689 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.404672775 -0.248502384 -0.188628748
0.552991398 1.040223391 -0.095347227
0.545105607 0.236730360 0.954909856
ATOMIC_POSITIONS (alat)
As 0.3545961814 0.4084908445 0.2762455884
As -0.3545961814 -0.4084908445 -0.2762455884
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.1 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
total cpu time spent up to now is 1.1 secs
total energy = -25.24052999 Ry
estimated scf accuracy < 0.00001012 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.01E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
total energy = -25.24053056 Ry
estimated scf accuracy < 0.00000062 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.18E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
total energy = -25.24053056 Ry
estimated scf accuracy < 0.00000053 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.33E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.8573 -4.5777 -1.2447 -0.8111 -0.6179 3.4044 3.8396 3.9021
4.4530
the Fermi energy is 0.9656 ev
! total energy = -25.24053067 Ry
estimated scf accuracy < 0.00000002 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.24053067 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00119098 -0.00102238 -0.00086218
atom 2 type 1 force = 0.00119098 0.00102238 0.00086218
Total force = 0.002533 Total SCF correction = 0.000061
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -2.27
-0.00000808 -0.00003377 -0.00002778 -1.19 -4.97 -4.09
-0.00003377 -0.00004026 -0.00002671 -4.97 -5.92 -3.93
-0.00002778 -0.00002671 0.00000205 -4.09 -3.93 0.30
Entering Dynamics; it = 33 time = 0.23221 pico-seconds
new lattice vectors (alat unit) :
1.405729222 -0.249387905 -0.189612400
0.552625129 1.034972549 -0.098922662
0.544486847 0.229964796 0.952071697
new unit-cell volume = 566.5796 (a.u.)^3
new positions in cryst coord
As 0.001756666 0.318870932 0.320313397
As -0.001756666 -0.318870932 -0.320313397
new positions in cart coord (alat unit)
As 0.353091918 0.403245375 0.273084673
As -0.353091918 -0.403245375 -0.273084673
Ekin = 0.00404527 Ry T = 8672.7 K Etot = -25.23648540
new unit-cell volume = 566.57958 a.u.^3 ( 83.95843 Ang^3 )
density = 2.96276 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.405729222 -0.249387905 -0.189612400
0.552625129 1.034972549 -0.098922662
0.544486847 0.229964796 0.952071697
ATOMIC_POSITIONS (alat)
As 0.3530919181 0.4032453745 0.2730846725
As -0.3530919181 -0.4032453745 -0.2730846725
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.1 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
total cpu time spent up to now is 1.1 secs
total energy = -25.24085373 Ry
estimated scf accuracy < 0.00001256 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.26E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
total energy = -25.24085447 Ry
estimated scf accuracy < 0.00000080 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.02E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
total energy = -25.24085447 Ry
estimated scf accuracy < 0.00000078 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.80E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.8483 -4.5339 -1.2507 -0.7959 -0.5568 3.4879 3.8874 3.9393
4.4779
the Fermi energy is 0.9865 ev
! total energy = -25.24085462 Ry
estimated scf accuracy < 0.00000003 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.24085462 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00035034 0.00090327 0.00060564
atom 2 type 1 force = -0.00035034 -0.00090327 -0.00060564
Total force = 0.001616 Total SCF correction = 0.000073
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -0.57
-0.00001363 -0.00004136 -0.00003245 -2.01 -6.08 -4.77
-0.00004136 -0.00002484 -0.00004287 -6.08 -3.65 -6.31
-0.00003245 -0.00004287 0.00002693 -4.77 -6.31 3.96
Entering Dynamics; it = 34 time = 0.23947 pico-seconds
new lattice vectors (alat unit) :
1.406873936 -0.250597079 -0.190864097
0.552021379 1.029514292 -0.102921038
0.543598935 0.222749517 0.952946178
new unit-cell volume = 565.5979 (a.u.)^3
new positions in cryst coord
As 0.001754510 0.318888781 0.320332637
As -0.001754510 -0.318888781 -0.320332637
new positions in cart coord (alat unit)
As 0.352634279 0.399214822 0.272104524
As -0.352634279 -0.399214822 -0.272104524
Ekin = 0.00450545 Ry T = 8414.6 K Etot = -25.23634918
new unit-cell volume = 565.59790 a.u.^3 ( 83.81296 Ang^3 )
density = 2.96790 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.406873936 -0.250597079 -0.190864097
0.552021379 1.029514292 -0.102921038
0.543598935 0.222749517 0.952946178
ATOMIC_POSITIONS (alat)
As 0.3526342794 0.3992148221 0.2721045242
As -0.3526342794 -0.3992148221 -0.2721045242
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.1 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
total cpu time spent up to now is 1.1 secs
total energy = -25.24117385 Ry
estimated scf accuracy < 0.00004056 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.06E-07, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
total energy = -25.24118242 Ry
estimated scf accuracy < 0.00000414 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.14E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
total energy = -25.24118299 Ry
estimated scf accuracy < 0.00000074 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.45E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
total energy = -25.24118318 Ry
estimated scf accuracy < 0.00000058 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.78E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.8598 -4.5274 -1.2151 -0.8002 -0.5860 3.4515 3.9427 3.9865
4.4866
the Fermi energy is 0.9902 ev
! total energy = -25.24118327 Ry
estimated scf accuracy < 2.2E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.24118327 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00373670 -0.00327863 -0.00341813
atom 2 type 1 force = 0.00373670 0.00327863 0.00341813
Total force = 0.008532 Total SCF correction = 0.000048
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -0.60
-0.00001046 -0.00003281 -0.00002727 -1.54 -4.83 -4.01
-0.00003281 -0.00001613 -0.00002087 -4.83 -2.37 -3.07
-0.00002727 -0.00002087 0.00001435 -4.01 -3.07 2.11
Entering Dynamics; it = 35 time = 0.24673 pico-seconds
new lattice vectors (alat unit) :
1.408115803 -0.252075795 -0.192353686
0.551231561 1.023965497 -0.107180219
0.542486560 0.215280050 0.952985725
new unit-cell volume = 564.2108 (a.u.)^3
new positions in cryst coord
As 0.001746366 0.318787977 0.320171061
As -0.001746366 -0.318787977 -0.320171061
new positions in cart coord (alat unit)
As 0.351873578 0.394914115 0.270614766
As -0.351873578 -0.394914115 -0.270614766
Ekin = 0.00415507 Ry T = 8171.4 K Etot = -25.23702821
new unit-cell volume = 564.21077 a.u.^3 ( 83.60741 Ang^3 )
density = 2.97520 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.408115803 -0.252075795 -0.192353686
0.551231561 1.023965497 -0.107180219
0.542486560 0.215280050 0.952985725
ATOMIC_POSITIONS (alat)
As 0.3518735780 0.3949141151 0.2706147657
As -0.3518735780 -0.3949141151 -0.2706147657
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.2 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
total cpu time spent up to now is 1.2 secs
total energy = -25.24139454 Ry
estimated scf accuracy < 0.00003881 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.88E-07, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -25.24140303 Ry
estimated scf accuracy < 0.00000363 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.63E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -25.24140359 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.45E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.8722 -4.5125 -1.1827 -0.8043 -0.6053 3.4285 3.9532 4.0905
4.4977
the Fermi energy is 0.9954 ev
! total energy = -25.24140361 Ry
estimated scf accuracy < 6.8E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.24140361 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00750862 -0.00720777 -0.00691767
atom 2 type 1 force = 0.00750862 0.00720777 0.00691767
Total force = 0.017674 Total SCF correction = 0.000087
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -0.24
-0.00000751 -0.00002396 -0.00002161 -1.10 -3.53 -3.18
-0.00002396 -0.00000499 -0.00000251 -3.53 -0.73 -0.37
-0.00002161 -0.00000251 0.00000761 -3.18 -0.37 1.12
Entering Dynamics; it = 36 time = 0.25398 pico-seconds
new lattice vectors (alat unit) :
1.409467593 -0.253768892 -0.194048201
0.550309921 1.024861415 -0.111560011
0.541198943 0.207727301 0.953077408
new unit-cell volume = 566.1384 (a.u.)^3
new positions in cryst coord
As 0.001739011 0.318417234 0.319640353
As -0.001739011 -0.318417234 -0.319640353
new positions in cart coord (alat unit)
As 0.350668263 0.392290257 0.268781917
As -0.350668263 -0.392290257 -0.268781917
Ekin = 0.00444822 Ry T = 7942.4 K Etot = -25.23695539
new unit-cell volume = 566.13845 a.u.^3 ( 83.89306 Ang^3 )
density = 2.96507 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.409467593 -0.253768892 -0.194048201
0.550309921 1.024861415 -0.111560011
0.541198943 0.207727301 0.953077408
ATOMIC_POSITIONS (alat)
As 0.3506682629 0.3922902575 0.2687819171
As -0.3506682629 -0.3922902575 -0.2687819171
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.2 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
total cpu time spent up to now is 1.2 secs
total energy = -25.24155292 Ry
estimated scf accuracy < 0.00004889 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.89E-07, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -25.24156249 Ry
estimated scf accuracy < 0.00000362 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.62E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -25.24156312 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.65E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -25.24156314 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.45E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.8894 -4.5846 -1.1895 -0.8267 -0.6375 3.3872 3.8917 4.1293
4.4828
the Fermi energy is 0.9799 ev
! total energy = -25.24156317 Ry
estimated scf accuracy < 6.6E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.24156317 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00935316 -0.00911101 -0.00876338
atom 2 type 1 force = 0.00935316 0.00911101 0.00876338
Total force = 0.022239 Total SCF correction = 0.000042
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -4.62
-0.00002109 -0.00002909 -0.00002510 -3.10 -4.28 -3.69
-0.00002909 -0.00003698 0.00002428 -4.28 -5.44 3.57
-0.00002510 0.00002428 -0.00003610 -3.69 3.57 -5.31
Entering Dynamics; it = 37 time = 0.26124 pico-seconds
new lattice vectors (alat unit) :
1.409330673 -0.255678430 -0.195942974
0.549194104 1.024663071 -0.109427365
0.539678750 0.211015144 0.953004812
new unit-cell volume = 566.1630 (a.u.)^3
new positions in cryst coord
As 0.001735288 0.317718423 0.318626092
As -0.001735288 -0.317718423 -0.318626092
new positions in cart coord (alat unit)
As 0.348890411 0.392345590 0.268545092
As -0.348890411 -0.392345590 -0.268545092
Ekin = 0.00373502 Ry T = 7725.4 K Etot = -25.23782815
new unit-cell volume = 566.16302 a.u.^3 ( 83.89670 Ang^3 )
density = 2.96494 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.409330673 -0.255678430 -0.195942974
0.549194104 1.024663071 -0.109427365
0.539678750 0.211015144 0.953004812
ATOMIC_POSITIONS (alat)
As 0.3488904110 0.3923455898 0.2685450917
As -0.3488904110 -0.3923455898 -0.2685450917
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.2 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
total cpu time spent up to now is 1.2 secs
total energy = -25.24189164 Ry
estimated scf accuracy < 0.00001848 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.85E-07, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -25.24189630 Ry
estimated scf accuracy < 0.00000219 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.19E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -25.24189661 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.95E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -25.24189663 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.95E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.8848 -4.5697 -1.2393 -0.8325 -0.5909 3.4621 3.9055 4.0539
4.4739
the Fermi energy is 0.9743 ev
! total energy = -25.24189668 Ry
estimated scf accuracy < 3.1E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.24189668 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00452666 -0.00429697 -0.00397499
atom 2 type 1 force = 0.00452666 0.00429697 0.00397499
Total force = 0.010465 Total SCF correction = 0.000070
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -3.93
-0.00003409 -0.00003738 -0.00002821 -5.01 -5.50 -4.15
-0.00003738 -0.00003710 -0.00001490 -5.50 -5.46 -2.19
-0.00002821 -0.00001490 -0.00000896 -4.15 -2.19 -1.32
Entering Dynamics; it = 38 time = 0.26850 pico-seconds
new lattice vectors (alat unit) :
1.409143939 -0.257845589 -0.198034509
0.547762001 1.024121012 -0.109592892
0.537830667 0.210751740 0.952861761
new unit-cell volume = 566.2727 (a.u.)^3
new positions in cryst coord
As 0.001667908 0.316858466 0.317433601
As -0.001667908 -0.316858466 -0.317433601
new positions in cart coord (alat unit)
As 0.346638876 0.390971034 0.267414601
As -0.346638876 -0.390971034 -0.267414601
Ekin = 0.00090016 Ry T = 7517.5 K Etot = -25.24099652
new unit-cell volume = 566.27269 a.u.^3 ( 83.91296 Ang^3 )
density = 2.96437 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.409143939 -0.257845589 -0.198034509
0.547762001 1.024121012 -0.109592892
0.537830667 0.210751740 0.952861761
ATOMIC_POSITIONS (alat)
As 0.3466388758 0.3909710335 0.2674146009
As -0.3466388758 -0.3909710335 -0.2674146009
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.3 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.92E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
total energy = -25.24210997 Ry
estimated scf accuracy < 0.00000789 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.89E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
total energy = -25.24211108 Ry
estimated scf accuracy < 0.00000053 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.34E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.8830 -4.5748 -1.2832 -0.8394 -0.5499 3.5254 3.9029 4.0110
4.4677
the Fermi energy is 0.9701 ev
! total energy = -25.24211116 Ry
estimated scf accuracy < 0.00000003 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.24211116 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00071237 -0.00069947 -0.00044031
atom 2 type 1 force = 0.00071237 0.00069947 0.00044031
Total force = 0.001543 Total SCF correction = 0.000056
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -4.55
-0.00004913 -0.00004835 -0.00003351 -7.23 -7.11 -4.93
-0.00004835 -0.00004614 -0.00004132 -7.11 -6.79 -6.08
-0.00003351 -0.00004132 0.00000250 -4.93 -6.08 0.37
Entering Dynamics; it = 39 time = 0.27575 pico-seconds
new lattice vectors (alat unit) :
1.408669579 -0.260331718 -0.200346036
0.545910355 1.023156629 -0.110113194
0.535568042 0.210010865 0.952594781
new unit-cell volume = 566.0795 (a.u.)^3
new positions in cryst coord
As 0.001431893 0.315840912 0.316496453
As -0.001431893 -0.315840912 -0.316496453
new positions in cart coord (alat unit)
As 0.343943274 0.389249650 0.266427743
As -0.343943274 -0.389249650 -0.266427743
Ekin = 0.00113585 Ry T = 7320.7 K Etot = -25.24097530
new unit-cell volume = 566.07947 a.u.^3 ( 83.88432 Ang^3 )
density = 2.96538 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.408669579 -0.260331718 -0.200346036
0.545910355 1.023156629 -0.110113194
0.535568042 0.210010865 0.952594781
ATOMIC_POSITIONS (alat)
As 0.3439432737 0.3892496498 0.2664277432
As -0.3439432737 -0.3892496498 -0.2664277432
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.3 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.55E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
total energy = -25.24223528 Ry
estimated scf accuracy < 0.00000764 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.64E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
total energy = -25.24223614 Ry
estimated scf accuracy < 0.00000044 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.39E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.8824 -4.5747 -1.3249 -0.8461 -0.5068 3.5889 3.9049 3.9812
4.4625
the Fermi energy is 0.9664 ev
! total energy = -25.24223620 Ry
estimated scf accuracy < 0.00000005 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.24223620 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00316322 0.00262801 0.00165350
atom 2 type 1 force = -0.00316322 -0.00262801 -0.00165350
Total force = 0.006268 Total SCF correction = 0.000076
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -4.91
-0.00006272 -0.00005745 -0.00003795 -9.23 -8.45 -5.58
-0.00005745 -0.00005240 -0.00006690 -8.45 -7.71 -9.84
-0.00003795 -0.00006690 0.00001501 -5.58 -9.84 2.21
Entering Dynamics; it = 40 time = 0.28301 pico-seconds
new lattice vectors (alat unit) :
1.407818041 -0.263185765 -0.202898071
0.543552294 1.021716595 -0.111173987
0.532815625 0.208592999 0.952231101
new unit-cell volume = 565.5633 (a.u.)^3
new positions in cryst coord
As 0.001448639 0.315914198 0.316564315
As -0.001448639 -0.315914198 -0.316564315
new positions in cart coord (alat unit)
As 0.342425720 0.388426617 0.266027019
As -0.342425720 -0.388426617 -0.266027019
Ekin = 0.00129624 Ry T = 7134.2 K Etot = -25.24093995
new unit-cell volume = 565.56326 a.u.^3 ( 83.80783 Ang^3 )
density = 2.96808 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.407818041 -0.263185765 -0.202898071
0.543552294 1.021716595 -0.111173987
0.532815625 0.208592999 0.952231101
ATOMIC_POSITIONS (alat)
As 0.3424257204 0.3884266169 0.2660270188
As -0.3424257204 -0.3884266169 -0.2660270188
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.3 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 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 = 9.19E-08, avg # of iterations = 4.0
total cpu time spent up to now is 1.3 secs
total energy = -25.24248770 Ry
estimated scf accuracy < 0.00000828 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.28E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
total energy = -25.24248943 Ry
estimated scf accuracy < 0.00000137 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.37E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
total energy = -25.24248967 Ry
estimated scf accuracy < 0.00000056 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.61E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.8986 -4.5557 -1.3145 -0.8597 -0.5244 3.5724 3.9212 4.0317
4.4604
the Fermi energy is 0.9608 ev
! total energy = -25.24248979 Ry
estimated scf accuracy < 0.00000006 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.24248979 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00101769 0.00041023 -0.00008434
atom 2 type 1 force = -0.00101769 -0.00041023 0.00008434
Total force = 0.001556 Total SCF correction = 0.000054
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -4.13
-0.00005998 -0.00004433 -0.00002935 -8.82 -6.52 -4.32
-0.00004433 -0.00004338 -0.00006603 -6.52 -6.38 -9.71
-0.00002935 -0.00006603 0.00001907 -4.32 -9.71 2.81
Entering Dynamics; it = 41 time = 0.29027 pico-seconds
new lattice vectors (alat unit) :
1.406585423 -0.266311400 -0.205630240
0.540769579 1.019905203 -0.112752150
0.529648697 0.206558193 0.951826127
new unit-cell volume = 564.7825 (a.u.)^3
new positions in cryst coord
As 0.001534363 0.315991417 0.316564844
As -0.001534363 -0.315991417 -0.316564844
new positions in cart coord (alat unit)
As 0.340704916 0.387261734 0.265370467
As -0.340704916 -0.387261734 -0.265370467
Ekin = 0.00108841 Ry T = 6956.8 K Etot = -25.24140138
new unit-cell volume = 564.78248 a.u.^3 ( 83.69213 Ang^3 )
density = 2.97219 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.406585423 -0.266311400 -0.205630240
0.540769579 1.019905203 -0.112752150
0.529648697 0.206558193 0.951826127
ATOMIC_POSITIONS (alat)
As 0.3407049157 0.3872617342 0.2653704667
As -0.3407049157 -0.3872617342 -0.2653704667
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.3 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 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 1.3 secs
total energy = -25.24274220 Ry
estimated scf accuracy < 0.00001485 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.49E-07, avg # of iterations = 3.0
total cpu time spent up to now is 1.4 secs
total energy = -25.24274906 Ry
estimated scf accuracy < 0.00000310 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.10E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.4 secs
total energy = -25.24274952 Ry
estimated scf accuracy < 0.00000060 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.04E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.4 secs
total energy = -25.24274970 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.63E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.9164 -4.5342 -1.2987 -0.8730 -0.5447 3.5532 3.9400 4.0976
4.4601
the Fermi energy is 0.9561 ev
! total energy = -25.24274972 Ry
estimated scf accuracy < 2.9E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.24274972 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00191809 -0.00245798 -0.00212247
atom 2 type 1 force = 0.00191809 0.00245798 0.00212247
Total force = 0.005334 Total SCF correction = 0.000061
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -3.28
-0.00005605 -0.00002966 -0.00001980 -8.25 -4.36 -2.91
-0.00002966 -0.00003317 -0.00006262 -4.36 -4.88 -9.21
-0.00001980 -0.00006262 0.00002227 -2.91 -9.21 3.28
Entering Dynamics; it = 42 time = 0.29752 pico-seconds
new lattice vectors (alat unit) :
1.404979473 -0.269596468 -0.208472826
0.537663486 1.017845432 -0.114802167
0.526160515 0.203994691 0.951956653
new unit-cell volume = 564.0874 (a.u.)^3
new positions in cryst coord
As 0.001538239 0.315929289 0.316489545
As -0.001538239 -0.315929289 -0.316489545
new positions in cart coord (alat unit)
As 0.338549139 0.385714666 0.264694280
As -0.338549139 -0.385714666 -0.264694280
Ekin = 0.00140815 Ry T = 6788.3 K Etot = -25.24134157
new unit-cell volume = 564.08737 a.u.^3 ( 83.58912 Ang^3 )
density = 2.97585 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.404979473 -0.269596468 -0.208472826
0.537663486 1.017845432 -0.114802167
0.526160515 0.203994691 0.951956653
ATOMIC_POSITIONS (alat)
As 0.3385491390 0.3857146662 0.2646942797
As -0.3385491390 -0.3857146662 -0.2646942797
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.4 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
total cpu time spent up to now is 1.4 secs
total energy = -25.24300886 Ry
estimated scf accuracy < 0.00001639 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.64E-07, avg # of iterations = 2.0
total cpu time spent up to now is 1.4 secs
total energy = -25.24301285 Ry
estimated scf accuracy < 0.00000168 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.68E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.9333 -4.5198 -1.2839 -0.8857 -0.5640 3.5352 3.9536 4.1668
4.4615
the Fermi energy is 0.9529 ev
! total energy = -25.24301310 Ry
estimated scf accuracy < 0.00000007 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.24301310 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00457768 -0.00524873 -0.00443170
atom 2 type 1 force = 0.00457768 0.00524873 0.00443170
Total force = 0.011674 Total SCF correction = 0.000057
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -2.91
-0.00005330 -0.00001726 -0.00001154 -7.84 -2.54 -1.70
-0.00001726 -0.00002687 -0.00005740 -2.54 -3.95 -8.44
-0.00001154 -0.00005740 0.00002079 -1.70 -8.44 3.06
Entering Dynamics; it = 43 time = 0.30478 pico-seconds
new lattice vectors (alat unit) :
1.403003657 -0.272942497 -0.211363257
0.534321281 1.015628149 -0.117267934
0.522432424 0.200988901 0.952009334
new unit-cell volume = 563.1642 (a.u.)^3
new positions in cryst coord
As 0.001549267 0.315675316 0.316173420
As -0.001549267 -0.315675316 -0.316173420
new positions in cart coord (alat unit)
As 0.336024913 0.383733224 0.263653996
As -0.336024913 -0.383733224 -0.263653996
Ekin = 0.00171678 Ry T = 6628.1 K Etot = -25.24129632
new unit-cell volume = 563.16424 a.u.^3 ( 83.45233 Ang^3 )
density = 2.98073 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.403003657 -0.272942497 -0.211363257
0.534321281 1.015628149 -0.117267934
0.522432424 0.200988901 0.952009334
ATOMIC_POSITIONS (alat)
As 0.3360249127 0.3837332242 0.2636539964
As -0.3360249127 -0.3837332242 -0.2636539964
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.4 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
total cpu time spent up to now is 1.4 secs
total energy = -25.24331414 Ry
estimated scf accuracy < 0.00001778 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.78E-07, avg # of iterations = 2.0
total cpu time spent up to now is 1.4 secs
total energy = -25.24331765 Ry
estimated scf accuracy < 0.00000145 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.45E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.4 secs
total energy = -25.24331787 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.64E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.4 secs
total energy = -25.24331790 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.64E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.9476 -4.5070 -1.2727 -0.8960 -0.5743 3.5304 3.9665 4.2367
4.4633
the Fermi energy is 0.9507 ev
! total energy = -25.24331793 Ry
estimated scf accuracy < 1.0E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.24331793 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00678685 -0.00767782 -0.00638660
atom 2 type 1 force = 0.00678685 0.00767782 0.00638660
Total force = 0.017076 Total SCF correction = 0.000033
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -2.72
-0.00005210 -0.00000774 -0.00000491 -7.66 -1.14 -0.72
-0.00000774 -0.00002258 -0.00005377 -1.14 -3.32 -7.91
-0.00000491 -0.00005377 0.00001927 -0.72 -7.91 2.83
Entering Dynamics; it = 44 time = 0.31204 pico-seconds
new lattice vectors (alat unit) :
1.400650946 -0.272278618 -0.211150760
0.530805556 1.013320385 -0.120108089
0.518525157 0.197603108 0.952139436
new unit-cell volume = 560.8768 (a.u.)^3
new positions in cryst coord
As 0.001564689 0.315131067 0.315510629
As -0.001564689 -0.315131067 -0.315510629
new positions in cart coord (alat unit)
As 0.333065102 0.381248583 0.262229937
As -0.333065102 -0.381248583 -0.262229937
Ekin = 0.00204774 Ry T = 6475.6 K Etot = -25.24127020
new unit-cell volume = 560.87683 a.u.^3 ( 83.11337 Ang^3 )
density = 2.99288 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.400650946 -0.272278618 -0.211150760
0.530805556 1.013320385 -0.120108089
0.518525157 0.197603108 0.952139436
ATOMIC_POSITIONS (alat)
As 0.3330651023 0.3812485832 0.2622299371
As -0.3330651023 -0.3812485832 -0.2622299371
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.4 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
total cpu time spent up to now is 1.4 secs
total energy = -25.24380218 Ry
estimated scf accuracy < 0.00001536 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.54E-07, avg # of iterations = 2.0
total cpu time spent up to now is 1.4 secs
total energy = -25.24380438 Ry
estimated scf accuracy < 0.00000079 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.93E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.9423 -4.4862 -1.2520 -0.8821 -0.5555 3.5612 3.9887 4.3158
4.4847
the Fermi energy is 0.9681 ev
! total energy = -25.24380449 Ry
estimated scf accuracy < 0.00000004 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.24380449 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00786210 -0.00886537 -0.00740473
atom 2 type 1 force = 0.00786210 0.00886537 0.00740473
Total force = 0.019760 Total SCF correction = 0.000024
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -2.38
-0.00004975 -0.00000995 -0.00000607 -7.32 -1.46 -0.89
-0.00000995 -0.00001847 -0.00005099 -1.46 -2.72 -7.50
-0.00000607 -0.00005099 0.00001971 -0.89 -7.50 2.90
Entering Dynamics; it = 45 time = 0.31929 pico-seconds
new lattice vectors (alat unit) :
1.397943424 -0.272283167 -0.211158029
0.527110186 1.010932302 -0.123331580
0.514434929 0.193830901 0.952348483
new unit-cell volume = 558.6427 (a.u.)^3
new positions in cryst coord
As 0.001592087 0.314247357 0.314435877
As -0.001592087 -0.314247357 -0.314435877
new positions in cart coord (alat unit)
As 0.329625428 0.378196696 0.260359725
As -0.329625428 -0.378196696 -0.260359725
Ekin = 0.00183368 Ry T = 6329.9 K Etot = -25.24197081
new unit-cell volume = 558.64266 a.u.^3 ( 82.78230 Ang^3 )
density = 3.00485 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.397943424 -0.272283167 -0.211158029
0.527110186 1.010932302 -0.123331580
0.514434929 0.193830901 0.952348483
ATOMIC_POSITIONS (alat)
As 0.3296254283 0.3781966955 0.2603597255
As -0.3296254283 -0.3781966955 -0.2603597255
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.5 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
total cpu time spent up to now is 1.5 secs
total energy = -25.24447017 Ry
estimated scf accuracy < 0.00001888 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.89E-07, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
total energy = -25.24447243 Ry
estimated scf accuracy < 0.00000098 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.83E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
total energy = -25.24447261 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 25.00 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 1.5 secs
total energy = -25.24447263 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.31E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.9327 -4.4734 -1.2419 -0.8667 -0.5240 3.6130 4.0051 4.3842
4.5067
the Fermi energy is 0.9870 ev
! total energy = -25.24447265 Ry
estimated scf accuracy < 6.2E-10 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.24447265 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00790361 -0.00890977 -0.00740611
atom 2 type 1 force = 0.00790361 0.00890977 0.00740611
Total force = 0.019834 Total SCF correction = 0.000018
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -2.66
-0.00005201 -0.00001811 -0.00001100 -7.65 -2.66 -1.62
-0.00001811 -0.00002100 -0.00005333 -2.66 -3.09 -7.85
-0.00001100 -0.00005333 0.00001878 -1.62 -7.85 2.76
Entering Dynamics; it = 46 time = 0.32655 pico-seconds
new lattice vectors (alat unit) :
1.394891889 -0.272353629 -0.211208022
0.523187204 1.008437878 -0.126969851
0.510120366 0.189630236 0.952628793
new unit-cell volume = 556.2958 (a.u.)^3
new positions in cryst coord
As 0.001624421 0.313009118 0.312951036
As -0.001624421 -0.313009118 -0.312951036
new positions in cart coord (alat unit)
As 0.325670953 0.374552813 0.258040355
As -0.325670953 -0.374552813 -0.258040355
Ekin = 0.00249662 Ry T = 6191.2 K Etot = -25.24197603
new unit-cell volume = 556.29579 a.u.^3 ( 82.43453 Ang^3 )
density = 3.01753 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.394891889 -0.272353629 -0.211208022
0.523187204 1.008437878 -0.126969851
0.510120366 0.189630236 0.952628793
ATOMIC_POSITIONS (alat)
As 0.3256709531 0.3745528128 0.2580403555
As -0.3256709531 -0.3745528128 -0.2580403555
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.5 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
total cpu time spent up to now is 1.5 secs
total energy = -25.24533979 Ry
estimated scf accuracy < 0.00002639 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.64E-07, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
total energy = -25.24534210 Ry
estimated scf accuracy < 0.00000100 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.9171 -4.4674 -1.2397 -0.8474 -0.4790 3.6872 4.0172 4.4449
4.5303
the Fermi energy is 1.0086 ev
! total energy = -25.24534223 Ry
estimated scf accuracy < 0.00000004 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.24534223 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00679566 -0.00765787 -0.00637679
atom 2 type 1 force = 0.00679566 0.00765787 0.00637679
Total force = 0.017058 Total SCF correction = 0.000125
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -3.54
-0.00005875 -0.00003360 -0.00002055 -8.64 -4.94 -3.02
-0.00003360 -0.00002985 -0.00006098 -4.94 -4.39 -8.97
-0.00002055 -0.00006098 0.00001650 -3.02 -8.97 2.43
Entering Dynamics; it = 47 time = 0.33381 pico-seconds
new lattice vectors (alat unit) :
1.391491011 -0.272601832 -0.211366273
0.518936817 1.005753240 -0.131100997
0.505492930 0.184893233 0.952947854
new unit-cell volume = 553.7937 (a.u.)^3
new positions in cryst coord
As 0.001659376 0.311455229 0.311105988
As -0.001659376 -0.311455229 -0.311105988
new positions in cart coord (alat unit)
As 0.321196469 0.370316149 0.255284956
As -0.321196469 -0.370316149 -0.255284956
Ekin = 0.00335718 Ry T = 6059.2 K Etot = -25.24198505
new unit-cell volume = 553.79369 a.u.^3 ( 82.06376 Ang^3 )
density = 3.03116 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.391491011 -0.272601832 -0.211366273
0.518936817 1.005753240 -0.131100997
0.505492930 0.184893233 0.952947854
ATOMIC_POSITIONS (alat)
As 0.3211964686 0.3703161489 0.2552849563
As -0.3211964686 -0.3703161489 -0.2552849563
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.5 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
total cpu time spent up to now is 1.5 secs
total energy = -25.24638904 Ry
estimated scf accuracy < 0.00003542 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.54E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.5 secs
total energy = -25.24639147 Ry
estimated scf accuracy < 0.00000139 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.39E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
total energy = -25.24639166 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.31E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
total energy = -25.24639172 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.78E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.8967 -4.4659 -1.2412 -0.8248 -0.4241 3.7804 4.0266 4.5061
4.5566
the Fermi energy is 1.0334 ev
! total energy = -25.24639176 Ry
estimated scf accuracy < 1.5E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.24639176 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00521231 -0.00588735 -0.00486061
atom 2 type 1 force = 0.00521231 0.00588735 0.00486061
Total force = 0.013073 Total SCF correction = 0.000018
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -4.98
-0.00006951 -0.00005404 -0.00003323 -10.22 -7.95 -4.89
-0.00005404 -0.00004408 -0.00007178 -7.95 -6.48 -10.56
-0.00003323 -0.00007178 0.00001201 -4.89 -10.56 1.77
Entering Dynamics; it = 48 time = 0.34106 pico-seconds
new lattice vectors (alat unit) :
1.387719239 -0.273173131 -0.211718718
0.514222068 1.002750668 -0.135832800
0.500429678 0.179467906 0.952858346
new unit-cell volume = 550.8515 (a.u.)^3
new positions in cryst coord
As 0.001689525 0.309628388 0.308994089
As -0.001689525 -0.309628388 -0.308994089
new positions in cart coord (alat unit)
As 0.316192149 0.365473062 0.252012201
As -0.316192149 -0.365473062 -0.252012201
Ekin = 0.00439691 Ry T = 5933.5 K Etot = -25.24199484
new unit-cell volume = 550.85151 a.u.^3 ( 81.62777 Ang^3 )
density = 3.04735 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.387719239 -0.273173131 -0.211718718
0.514222068 1.002750668 -0.135832800
0.500429678 0.179467906 0.952858346
ATOMIC_POSITIONS (alat)
As 0.3161921494 0.3654730617 0.2520122011
As -0.3161921494 -0.3654730617 -0.2520122011
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.6 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.0
total cpu time spent up to now is 1.6 secs
total energy = -25.24761783 Ry
estimated scf accuracy < 0.00004881 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.88E-07, avg # of iterations = 2.0
total cpu time spent up to now is 1.6 secs
total energy = -25.24762187 Ry
estimated scf accuracy < 0.00000194 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.94E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.8735 -4.4618 -1.2415 -0.7989 -0.3616 3.8904 4.0396 4.5797
4.5867
the Fermi energy is 1.0618 ev
! total energy = -25.24762209 Ry
estimated scf accuracy < 0.00000009 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.24762209 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00339540 -0.00384253 -0.00321056
atom 2 type 1 force = 0.00339540 0.00384253 0.00321056
Total force = 0.008556 Total SCF correction = 0.000236
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -6.50
-0.00008140 -0.00007742 -0.00004817 -11.97 -11.39 -7.09
-0.00007742 -0.00005938 -0.00008507 -11.39 -8.74 -12.51
-0.00004817 -0.00008507 0.00000816 -7.09 -12.51 1.20
Entering Dynamics; it = 49 time = 0.34832 pico-seconds
new lattice vectors (alat unit) :
1.383558769 -0.274237810 -0.212368807
0.508886201 0.999291956 -0.141301544
0.494787996 0.173171829 0.952787000
new unit-cell volume = 547.6471 (a.u.)^3
new positions in cryst coord
As 0.001716319 0.307609516 0.306685176
As -0.001716319 -0.307609516 -0.306685176
new positions in cart coord (alat unit)
As 0.310657010 0.360030268 0.248375456
As -0.310657010 -0.360030268 -0.248375456
Ekin = 0.00560585 Ry T = 5814.0 K Etot = -25.24201624
new unit-cell volume = 547.64705 a.u.^3 ( 81.15292 Ang^3 )
density = 3.06519 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.383558769 -0.274237810 -0.212368807
0.508886201 0.999291956 -0.141301544
0.494787996 0.173171829 0.952787000
ATOMIC_POSITIONS (alat)
As 0.3106570102 0.3600302683 0.2483754560
As -0.3106570102 -0.3600302683 -0.2483754560
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.6 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.0
total cpu time spent up to now is 1.6 secs
total energy = -25.24908956 Ry
estimated scf accuracy < 0.00006551 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.55E-07, avg # of iterations = 2.0
total cpu time spent up to now is 1.6 secs
total energy = -25.24909551 Ry
estimated scf accuracy < 0.00000288 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.88E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.6 secs
total energy = -25.24909576 Ry
estimated scf accuracy < 0.00000056 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.59E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.6 secs
total energy = -25.24909589 Ry
estimated scf accuracy < 0.00000046 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.56E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 266 PWs) bands (ev):
-10.8492 -4.4567 -1.2337 -0.7718 -0.3014 4.0067 4.0540 4.6201
4.6761
the Fermi energy is 1.1349 ev
! total energy = -25.24909597 Ry
estimated scf accuracy < 2.6E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.24909597 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00239079 -0.00263561 -0.00215748
atom 2 type 1 force = 0.00239079 0.00263561 0.00215748
Total force = 0.005885 Total SCF correction = 0.000016
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -8.36
-0.00009391 -0.00010026 -0.00006285 -13.81 -14.75 -9.25
-0.00010026 -0.00007664 -0.00009524 -14.75 -11.27 -14.01
-0.00006285 -0.00009524 0.00000013 -9.25 -14.01 0.02
Entering Dynamics; it = 50 time = 0.35558 pico-seconds
new lattice vectors (alat unit) :
1.379000901 -0.275963121 -0.213420830
0.502779599 0.995238700 -0.147623884
0.488429958 0.165842432 0.952580374
new unit-cell volume = 544.0453 (a.u.)^3
new positions in cryst coord
As 0.001685893 0.305403958 0.304288855
As -0.001685893 -0.305403958 -0.304288855
new positions in cart coord (alat unit)
As 0.304499521 0.353948598 0.244414868
As -0.304499521 -0.353948598 -0.244414868
Ekin = 0.00710481 Ry T = 5700.5 K Etot = -25.24199116
new unit-cell volume = 544.04532 a.u.^3 ( 80.61920 Ang^3 )
density = 3.08548 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.379000901 -0.275963121 -0.213420830
0.502779599 0.995238700 -0.147623884
0.488429958 0.165842432 0.952580374
ATOMIC_POSITIONS (alat)
As 0.3044995208 0.3539485979 0.2444148681
As -0.3044995208 -0.3539485979 -0.2444148681
Maximum number of iterations reached, stopping
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
Writing all to output data dir ./pwscf.save/
init_run : 0.02s CPU 0.04s WALL ( 1 calls)
electrons : 0.51s CPU 0.58s WALL ( 50 calls)
update_pot : 0.15s CPU 0.17s WALL ( 50 calls)
forces : 0.16s CPU 0.16s WALL ( 50 calls)
stress : 0.20s CPU 0.21s WALL ( 50 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.01s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 0.31s CPU 0.35s WALL ( 257 calls)
sum_band : 0.07s CPU 0.08s WALL ( 257 calls)
v_of_rho : 0.08s CPU 0.09s WALL ( 298 calls)
mix_rho : 0.03s CPU 0.03s WALL ( 257 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 515 calls)
init_us_2:cp : 0.01s CPU 0.01s WALL ( 515 calls)
regterg : 0.29s CPU 0.33s WALL ( 257 calls)
Called by *egterg:
rdiaghg : 0.07s CPU 0.09s WALL ( 884 calls)
h_psi : 0.17s CPU 0.19s WALL ( 944 calls)
g_psi : 0.00s CPU 0.00s WALL ( 686 calls)
Called by h_psi:
h_psi:calbec : 0.01s CPU 0.01s WALL ( 944 calls)
vloc_psi : 0.15s CPU 0.17s WALL ( 944 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 944 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 1194 calls)
fft : 0.05s CPU 0.08s WALL ( 1154 calls)
ffts : 0.01s CPU 0.01s WALL ( 257 calls)
fftw : 0.13s CPU 0.15s WALL ( 8475 calls)
Parallel routines
PWSCF : 1.41s CPU 1.65s WALL
This run was terminated on: 10:25:13 3Jun2023
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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