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Program PWSCF v.7.2 starts on 3Jun2023 at 10:25: 7
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
23460 MiB available memory on the printing compute node when the environment starts
Reading input from vc-relax-dos-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 96 96 23 1280 1280 160
Max 98 98 26 1282 1282 163
Sum 389 389 97 5125 5125 645
Using Slab Decomposition
bravais-lattice index = 14
lattice parameter (alat) = 7.5589 a.u.
unit-cell volume = 307.5972 (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)= 7.558904 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)
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: 2563 G-vectors FFT dimensions: ( 25, 25, 25)
Estimated max dynamical RAM per process > 0.78 MB
Estimated total dynamical RAM > 3.11 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 = -23.99523736 Ry
estimated scf accuracy < 0.47335048 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.73E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -24.08796062 Ry
estimated scf accuracy < 0.02041264 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.04E-04, avg # of iterations = 4.0
total cpu time spent up to now is 0.1 secs
total energy = -24.09321200 Ry
estimated scf accuracy < 0.00111566 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.12E-05, avg # of iterations = 4.0
total cpu time spent up to now is 0.1 secs
total energy = -24.09377072 Ry
estimated scf accuracy < 0.00014271 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.43E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -24.09378276 Ry
estimated scf accuracy < 0.00000292 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.92E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -24.09378391 Ry
estimated scf accuracy < 0.00000039 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.91E-09, avg # of iterations = 3.0
total cpu time spent up to now is 0.1 secs
total energy = -24.09378403 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 8 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.30E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 323 PWs) bands (ev):
-9.1612 1.8924 3.0775 4.4419 5.0745 7.4258 10.0029 11.2137
12.4522
the Fermi energy is 5.9531 ev
! total energy = -24.09378406 Ry
estimated scf accuracy < 2.6E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -24.09378406 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 1.33834502 Ry
hartree contribution = 4.21875023 Ry
xc contribution = -6.88968147 Ry
ewald contribution = -22.76119784 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.23969762 0.98422522 -0.92309359
atom 2 type 1 force = -0.23969762 -0.98422522 0.92309359
Total force = 1.938172 Total SCF correction = 0.000030
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 1520.33
0.00536577 0.00240160 -0.00192254 789.33 353.29 -282.82
0.00240160 0.01491303 -0.00673969 353.29 2193.78 -991.44
-0.00192254 -0.00673969 0.01072618 -282.82 -991.44 1577.88
BFGS Geometry Optimization
Energy error = 0.0E+00 Ry
Gradient error = 9.8E-01 Ry/Bohr
Cell gradient error = 2.2E+03 kbar
number of scf cycles = 1
number of bfgs steps = 0
enthalpy new = -24.0937840581 Ry
new trust radius = 0.5000000000 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 395.43935 a.u.^3 ( 58.59807 Ang^3 )
density = 4.24500 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.046241380 0.020696651 -0.016568170
0.536053376 0.990697719 -0.058665130
0.510445278 0.287342119 0.870625189
ATOMIC_POSITIONS (alat)
As 0.3176807523 0.3697636086 0.2463925279
As -0.3176807523 -0.3697636086 -0.2463925279
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 4.950E-03 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 = 12.0
total cpu time spent up to now is 0.1 secs
total energy = -24.78078941 Ry
estimated scf accuracy < 0.42412957 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.24E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -24.88880189 Ry
estimated scf accuracy < 0.07876140 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.88E-04, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -24.90081386 Ry
estimated scf accuracy < 0.00182524 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.83E-05, avg # of iterations = 4.0
total cpu time spent up to now is 0.1 secs
total energy = -24.90136298 Ry
estimated scf accuracy < 0.00083623 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.36E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -24.90135125 Ry
estimated scf accuracy < 0.00150319 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.36E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -24.90147049 Ry
estimated scf accuracy < 0.00006361 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.36E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -24.90148704 Ry
estimated scf accuracy < 0.00000132 Ry
iteration # 8 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.32E-08, avg # of iterations = 4.0
total cpu time spent up to now is 0.2 secs
total energy = -24.90148807 Ry
estimated scf accuracy < 0.00000041 Ry
iteration # 9 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.15E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 323 PWs) bands (ev):
-8.6309 -1.5526 0.2996 3.8163 3.8852 4.7604 5.9371 8.1912
8.8023
the Fermi energy is 4.1968 ev
! total energy = -24.90148814 Ry
estimated scf accuracy < 0.00000002 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -24.90148814 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 1.43571951 Ry
hartree contribution = 3.24310821 Ry
xc contribution = -6.31879594 Ry
ewald contribution = -23.26151992 Ry
convergence has been achieved in 9 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.08515450 0.09681407 0.01533748
atom 2 type 1 force = -0.08515450 -0.09681407 -0.01533748
Total force = 0.183627 Total SCF correction = 0.000090
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 295.92
0.00157581 -0.00158504 -0.00090866 231.81 -233.17 -133.67
-0.00158504 0.00222876 -0.00010132 -233.17 327.86 -14.91
-0.00090866 -0.00010132 0.00223020 -133.67 -14.91 328.07
Energy error = 8.1E-01 Ry
Gradient error = 9.7E-02 Ry/Bohr
Cell gradient error = 3.3E+02 kbar
number of scf cycles = 2
number of bfgs steps = 1
enthalpy old = -24.0937840581 Ry
enthalpy new = -24.9014881423 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.3011130069 bohr
new conv_thr = 0.0000000968 Ry
new unit-cell volume = 456.16328 a.u.^3 ( 67.59642 Ang^3 )
density = 3.67991 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.094238326 -0.038277536 -0.044267973
0.510980808 1.007813791 -0.064072643
0.493844829 0.280142143 0.908494415
ATOMIC_POSITIONS (alat)
As 0.3182644673 0.3825860568 0.2637697898
As -0.3182644673 -0.3825860568 -0.2637697898
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 5.367E-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 = 10.0
total cpu time spent up to now is 0.2 secs
total energy = -25.09239607 Ry
estimated scf accuracy < 0.00379415 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.79E-05, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -25.09285747 Ry
estimated scf accuracy < 0.00019327 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.93E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -25.09289877 Ry
estimated scf accuracy < 0.00002535 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.54E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -25.09289810 Ry
estimated scf accuracy < 0.00011147 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.54E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -25.09291301 Ry
estimated scf accuracy < 0.00000079 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.91E-09, avg # of iterations = 4.0
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 323 PWs) bands (ev):
-9.1925 -3.2959 -0.2951 2.1254 2.1599 4.2063 4.9151 6.3015
7.0420
the Fermi energy is 3.3235 ev
! total energy = -25.09291339 Ry
estimated scf accuracy < 0.00000004 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.09291339 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -0.64392110 Ry
hartree contribution = 3.74171723 Ry
xc contribution = -6.20152808 Ry
ewald contribution = -21.98918144 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.04303538 0.09176429 0.01453714
atom 2 type 1 force = -0.04303538 -0.09176429 -0.01453714
Total force = 0.144804 Total SCF correction = 0.000127
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 119.78
0.00105232 -0.00112304 -0.00068346 154.80 -165.20 -100.54
-0.00112304 0.00066637 0.00003327 -165.20 98.03 4.89
-0.00068346 0.00003327 0.00072412 -100.54 4.89 106.52
Energy error = 1.9E-01 Ry
Gradient error = 9.2E-02 Ry/Bohr
Cell gradient error = 1.7E+02 kbar
number of scf cycles = 3
number of bfgs steps = 2
enthalpy old = -24.9014881423 Ry
enthalpy new = -25.0929133904 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.4383733113 bohr
new conv_thr = 0.0000000918 Ry
new unit-cell volume = 516.96885 a.u.^3 ( 76.60688 Ang^3 )
density = 3.24708 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.165656462 -0.127187642 -0.091558850
0.473503988 0.998193282 -0.077462894
0.465805657 0.255384197 0.929773983
ATOMIC_POSITIONS (alat)
As 0.3108879538 0.3979178248 0.2750117604
As -0.3108879538 -0.3979178248 -0.2750117604
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 1.637E-02 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 = 9.0
negative rho (up, down): 1.357E-04 0.000E+00
total cpu time spent up to now is 0.2 secs
total energy = -25.22754404 Ry
estimated scf accuracy < 0.00605484 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.05E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -25.22859141 Ry
estimated scf accuracy < 0.00051841 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.18E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -25.22869090 Ry
estimated scf accuracy < 0.00003333 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.33E-07, avg # of iterations = 3.0
total cpu time spent up to now is 0.2 secs
total energy = -25.22869883 Ry
estimated scf accuracy < 0.00001132 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.13E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -25.22870030 Ry
estimated scf accuracy < 0.00000177 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.77E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -25.22870057 Ry
estimated scf accuracy < 0.00000055 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.55E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 323 PWs) bands (ev):
-10.0567 -4.3174 -0.4400 0.1047 0.4702 3.9273 4.2801 4.5471
5.5130
the Fermi energy is 1.9607 ev
! total energy = -25.22870068 Ry
estimated scf accuracy < 3.5E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.22870068 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -3.40339486 Ry
hartree contribution = 4.66233922 Ry
xc contribution = -6.14464113 Ry
ewald contribution = -20.34300390 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01140064 0.01148041 -0.00701083
atom 2 type 1 force = 0.01140064 -0.01148041 0.00701083
Total force = 0.024937 Total SCF correction = 0.000066
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 31.89
0.00058174 -0.00046532 -0.00032672 85.58 -68.45 -48.06
-0.00046532 0.00008624 0.00017772 -68.45 12.69 26.14
-0.00032672 0.00017772 -0.00001767 -48.06 26.14 -2.60
Energy error = 1.4E-01 Ry
Gradient error = 1.1E-02 Ry/Bohr
Cell gradient error = 8.6E+01 kbar
number of scf cycles = 4
number of bfgs steps = 3
enthalpy old = -25.0929133904 Ry
enthalpy new = -25.2287006791 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.2509002454 bohr
new conv_thr = 0.0000000115 Ry
new unit-cell volume = 546.91225 a.u.^3 ( 81.04403 Ang^3 )
density = 3.06930 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.214509252 -0.177209644 -0.121950824
0.457786617 0.988792865 -0.083442031
0.452717576 0.243939369 0.931283111
ATOMIC_POSITIONS (alat)
As 0.3022544363 0.4024951842 0.2743097130
As -0.3022544363 -0.4024951842 -0.2743097130
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 3.165E-03 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
negative rho (up, down): 1.439E-06 0.000E+00
total cpu time spent up to now is 0.3 secs
total energy = -25.25243234 Ry
estimated scf accuracy < 0.00182051 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.82E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -25.25281436 Ry
estimated scf accuracy < 0.00016671 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.67E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -25.25284590 Ry
estimated scf accuracy < 0.00001029 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.03E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -25.25284755 Ry
estimated scf accuracy < 0.00000063 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.33E-09, avg # of iterations = 4.0
total cpu time spent up to now is 0.3 secs
total energy = -25.25284777 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 = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -25.25284780 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.82E-10, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 323 PWs) bands (ev):
-10.6463 -4.5940 -0.7336 -0.5575 -0.3234 3.0603 4.0628 4.6315
4.8767
the Fermi energy is 1.3361 ev
! total energy = -25.25284780 Ry
estimated scf accuracy < 1.4E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.25284780 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -5.10573466 Ry
hartree contribution = 5.31846251 Ry
xc contribution = -6.14031222 Ry
ewald contribution = -19.32526342 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.03404815 -0.04283645 -0.02339980
atom 2 type 1 force = 0.03404815 0.04283645 0.02339980
Total force = 0.084164 Total SCF correction = 0.000046
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 18.03
0.00038933 -0.00012905 -0.00010877 57.27 -18.98 -16.00
-0.00012905 0.00006837 0.00023501 -18.98 10.06 34.57
-0.00010877 0.00023501 -0.00008999 -16.00 34.57 -13.24
Energy error = 2.4E-02 Ry
Gradient error = 4.3E-02 Ry/Bohr
Cell gradient error = 5.7E+01 kbar
number of scf cycles = 5
number of bfgs steps = 4
enthalpy old = -25.2287006791 Ry
enthalpy new = -25.2528477989 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.1555894697 bohr
new conv_thr = 0.0000000428 Ry
new unit-cell volume = 568.43774 a.u.^3 ( 84.23378 Ang^3 )
density = 2.95308 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.252458920 -0.202009577 -0.139009367
0.457367611 0.987803068 -0.081290341
0.452079073 0.245609300 0.930568969
ATOMIC_POSITIONS (alat)
As 0.2982386366 0.4010351067 0.2701115120
As -0.2982386366 -0.4010351067 -0.2701115120
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 1.267E-03 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 = 8.0
total cpu time spent up to now is 0.3 secs
total energy = -25.26523679 Ry
estimated scf accuracy < 0.00031979 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.20E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -25.26529544 Ry
estimated scf accuracy < 0.00002342 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.34E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -25.26529969 Ry
estimated scf accuracy < 0.00000121 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.21E-08, avg # of iterations = 3.0
total cpu time spent up to now is 0.3 secs
total energy = -25.26530007 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.54E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 323 PWs) bands (ev):
-10.8378 -4.8480 -1.0315 -0.7839 -0.6839 3.0023 3.8255 4.1760
4.5385
the Fermi energy is 1.0345 ev
! total energy = -25.26530009 Ry
estimated scf accuracy < 0.00000002 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.26530009 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -6.06185559 Ry
hartree contribution = 5.68874976 Ry
xc contribution = -6.12511778 Ry
ewald contribution = -18.76707648 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02150249 -0.03128923 -0.00253704
atom 2 type 1 force = 0.02150249 0.03128923 0.00253704
Total force = 0.053811 Total SCF correction = 0.000120
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 3.52
0.00021898 -0.00007783 -0.00006583 32.21 -11.45 -9.68
-0.00007783 -0.00004425 0.00011825 -11.45 -6.51 17.39
-0.00006583 0.00011825 -0.00010285 -9.68 17.39 -15.13
Energy error = 1.2E-02 Ry
Gradient error = 3.1E-02 Ry/Bohr
Cell gradient error = 3.2E+01 kbar
number of scf cycles = 6
number of bfgs steps = 5
enthalpy old = -25.2528477989 Ry
enthalpy new = -25.2653000904 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.1665725267 bohr
new conv_thr = 0.0000000313 Ry
new unit-cell volume = 589.49061 a.u.^3 ( 87.35350 Ang^3 )
density = 2.84761 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.294949848 -0.227661973 -0.158253072
0.459651376 0.984703577 -0.081574084
0.452755982 0.245091560 0.926138858
ATOMIC_POSITIONS (alat)
As 0.2937336627 0.3959095846 0.2656143591
As -0.2937336627 -0.3959095846 -0.2656143591
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 1.492E-03 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 = 8.0
negative rho (up, down): 1.759E-06 0.000E+00
total cpu time spent up to now is 0.3 secs
total energy = -25.27163764 Ry
estimated scf accuracy < 0.00036057 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.61E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -25.27170725 Ry
estimated scf accuracy < 0.00002408 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.41E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -25.27171127 Ry
estimated scf accuracy < 0.00000164 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.64E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -25.27171158 Ry
estimated scf accuracy < 0.00000138 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.38E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -25.27171189 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.85E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 323 PWs) bands (ev):
-11.0249 -5.0652 -1.4268 -1.0182 -0.8700 3.0180 3.6030 3.7288
4.2398
the Fermi energy is 0.7638 ev
! total energy = -25.27171191 Ry
estimated scf accuracy < 2.3E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.27171191 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -7.07784979 Ry
hartree contribution = 6.09883025 Ry
xc contribution = -6.11246772 Ry
ewald contribution = -18.18022465 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00334915 -0.01468832 0.01311601
atom 2 type 1 force = 0.00334915 0.01468832 -0.01311601
Total force = 0.028249 Total SCF correction = 0.000053
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -7.52
0.00005893 -0.00004510 -0.00003511 8.67 -6.63 -5.16
-0.00004510 -0.00012778 -0.00000958 -6.63 -18.80 -1.41
-0.00003511 -0.00000958 -0.00008454 -5.16 -1.41 -12.44
Energy error = 6.4E-03 Ry
Gradient error = 1.5E-02 Ry/Bohr
Cell gradient error = 1.9E+01 kbar
number of scf cycles = 7
number of bfgs steps = 6
enthalpy old = -25.2653000904 Ry
enthalpy new = -25.2717119107 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0599854261 bohr
new conv_thr = 0.0000000147 Ry
new unit-cell volume = 594.49070 a.u.^3 ( 88.09443 Ang^3 )
density = 2.82366 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.310693541 -0.237396958 -0.166513092
0.461273070 0.980412049 -0.085386002
0.452905234 0.240784561 0.921392397
ATOMIC_POSITIONS (alat)
As 0.2926020284 0.3903518201 0.2634870860
As -0.2926020284 -0.3903518201 -0.2634870860
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 1.466E-05 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 = 6.0
total cpu time spent up to now is 0.4 secs
total energy = -25.27314376 Ry
estimated scf accuracy < 0.00005181 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.18E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -25.27315229 Ry
estimated scf accuracy < 0.00000384 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.84E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -25.27315300 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.17E-09, avg # of iterations = 4.0
total cpu time spent up to now is 0.4 secs
total energy = -25.27315305 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.08E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -25.27315307 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.19E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 323 PWs) bands (ev):
-11.0902 -5.0989 -1.5281 -1.1209 -0.8966 3.0784 3.5575 3.6184
4.1634
the Fermi energy is 0.6902 ev
! total energy = -25.27315308 Ry
estimated scf accuracy < 1.6E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.27315308 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -7.43061248 Ry
hartree contribution = 6.25027375 Ry
xc contribution = -6.11139597 Ry
ewald contribution = -17.98141837 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00009668 -0.00718487 0.00998942
atom 2 type 1 force = -0.00009668 0.00718487 -0.00998942
Total force = 0.017402 Total SCF correction = 0.000056
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -9.36
0.00001146 -0.00002971 -0.00002271 1.69 -4.37 -3.34
-0.00002971 -0.00013370 -0.00004487 -4.37 -19.67 -6.60
-0.00002271 -0.00004487 -0.00006868 -3.34 -6.60 -10.10
Energy error = 1.4E-03 Ry
Gradient error = 1.0E-02 Ry/Bohr
Cell gradient error = 2.0E+01 kbar
number of scf cycles = 8
number of bfgs steps = 7
enthalpy old = -25.2717119107 Ry
enthalpy new = -25.2731530783 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0630453014 bohr
new conv_thr = 0.0000000100 Ry
new unit-cell volume = 594.79279 a.u.^3 ( 88.13920 Ang^3 )
density = 2.82223 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.326868166 -0.248565182 -0.176810390
0.463410300 0.970283967 -0.094493058
0.452576194 0.229959499 0.911798164
ATOMIC_POSITIONS (alat)
As 0.2915415017 0.3793185970 0.2591078578
As -0.2915415017 -0.3793185970 -0.2591078578
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 2.076E-05 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 = 6.0
total cpu time spent up to now is 0.4 secs
total energy = -25.27460130 Ry
estimated scf accuracy < 0.00012593 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.26E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -25.27462359 Ry
estimated scf accuracy < 0.00001074 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.07E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -25.27462547 Ry
estimated scf accuracy < 0.00000059 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.94E-09, avg # of iterations = 4.0
total cpu time spent up to now is 0.4 secs
total energy = -25.27462565 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.89E-10, avg # of iterations = 4.0
total cpu time spent up to now is 0.4 secs
total energy = -25.27462569 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 323 PWs) bands (ev):
-11.1555 -5.0565 -1.6124 -1.2057 -0.8715 3.1880 3.5762 3.6363
4.1250
the Fermi energy is 0.6450 ev
! total energy = -25.27462568 Ry
estimated scf accuracy < 7.2E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.27462568 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -7.76245243 Ry
hartree contribution = 6.40723947 Ry
xc contribution = -6.11642177 Ry
ewald contribution = -17.80299095 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00001001 0.00149946 -0.00074983
atom 2 type 1 force = 0.00001001 -0.00149946 0.00074983
Total force = 0.002371 Total SCF correction = 0.000048
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -8.01
-0.00002801 -0.00000763 -0.00000698 -4.12 -1.12 -1.03
-0.00000763 -0.00010755 -0.00008030 -1.12 -15.82 -11.81
-0.00000698 -0.00008030 -0.00002785 -1.03 -11.81 -4.10
Energy error = 1.5E-03 Ry
Gradient error = 1.5E-03 Ry/Bohr
Cell gradient error = 1.6E+01 kbar
number of scf cycles = 9
number of bfgs steps = 8
enthalpy old = -25.2731530783 Ry
enthalpy new = -25.2746256849 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0726582707 bohr
new conv_thr = 0.0000000015 Ry
new unit-cell volume = 588.84726 a.u.^3 ( 87.25816 Ang^3 )
density = 2.85072 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.333936898 -0.255445266 -0.183546551
0.464515935 0.958075221 -0.105053577
0.451713590 0.216702767 0.902117646
ATOMIC_POSITIONS (alat)
As 0.2903401109 0.3678953546 0.2534173449
As -0.2903401109 -0.3678953546 -0.2534173449
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 = -25.27569574 Ry
estimated scf accuracy < 0.00011566 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.16E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -25.27571472 Ry
estimated scf accuracy < 0.00000987 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.87E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs
total energy = -25.27571615 Ry
estimated scf accuracy < 0.00000066 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.62E-09, avg # of iterations = 4.0
total cpu time spent up to now is 0.5 secs
total energy = -25.27571629 Ry
estimated scf accuracy < 0.00000070 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.62E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs
total energy = -25.27571639 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.59E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 323 PWs) bands (ev):
-11.1840 -4.9449 -1.6258 -1.2215 -0.7938 3.2716 3.6648 3.8477
4.1543
the Fermi energy is 0.6598 ev
! total energy = -25.27571640 Ry
estimated scf accuracy < 5.7E-10 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.27571640 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -7.86333200 Ry
hartree contribution = 6.47345141 Ry
xc contribution = -6.12572883 Ry
ewald contribution = -17.76010699 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00302499 0.00448133 -0.01082587
atom 2 type 1 force = 0.00302499 -0.00448133 0.01082587
Total force = 0.017113 Total SCF correction = 0.000015
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -3.70
-0.00003835 0.00000823 0.00000289 -5.64 1.21 0.43
0.00000823 -0.00006061 -0.00010194 1.21 -8.92 -15.00
0.00000289 -0.00010194 0.00002354 0.43 -15.00 3.46
Energy error = 1.1E-03 Ry
Gradient error = 1.1E-02 Ry/Bohr
Cell gradient error = 1.5E+01 kbar
number of scf cycles = 10
number of bfgs steps = 9
enthalpy old = -25.2746256849 Ry
enthalpy new = -25.2757163976 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0808111979 bohr
new conv_thr = 0.0000000108 Ry
new unit-cell volume = 580.77384 a.u.^3 ( 86.06180 Ang^3 )
density = 2.89035 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.337468011 -0.260918318 -0.188845759
0.465026583 0.944918119 -0.116482015
0.450614465 0.202032444 0.892968110
ATOMIC_POSITIONS (alat)
As 0.2885886461 0.3561572391 0.2467040699
As -0.2885886461 -0.3561572391 -0.2467040699
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 = -25.27687469 Ry
estimated scf accuracy < 0.00012890 Ry
iteration # 2 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 0.5 secs
total energy = -25.27689439 Ry
estimated scf accuracy < 0.00000950 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.50E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -25.27689586 Ry
estimated scf accuracy < 0.00000048 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.83E-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 ( 323 PWs) bands (ev):
-11.1961 -4.8179 -1.6072 -1.2106 -0.7007 3.3750 3.7714 4.1196
4.2086
the Fermi energy is 0.6976 ev
! total energy = -25.27689589 Ry
estimated scf accuracy < 8.2E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.27689589 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -7.86324090 Ry
hartree contribution = 6.49704141 Ry
xc contribution = -6.13517740 Ry
ewald contribution = -17.77551901 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00661879 0.00431140 -0.01882141
atom 2 type 1 force = 0.00661879 -0.00431140 0.01882141
Total force = 0.028867 Total SCF correction = 0.000091
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 1.05
-0.00004043 0.00001760 0.00000840 -5.95 2.59 1.24
0.00001760 -0.00001308 -0.00011945 2.59 -1.92 -17.57
0.00000840 -0.00011945 0.00007501 1.24 -17.57 11.03
Energy error = 1.2E-03 Ry
Gradient error = 1.9E-02 Ry/Bohr
Cell gradient error = 1.8E+01 kbar
number of scf cycles = 11
number of bfgs steps = 10
enthalpy old = -25.2757163976 Ry
enthalpy new = -25.2768958905 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.1226516609 bohr
new conv_thr = 0.0000000118 Ry
new unit-cell volume = 568.78046 a.u.^3 ( 84.28457 Ang^3 )
density = 2.95130 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.341954889 -0.268985598 -0.196339311
0.465380205 0.925448303 -0.133698539
0.448826185 0.179847862 0.880276786
ATOMIC_POSITIONS (alat)
As 0.2854381266 0.3388285050 0.2363895831
As -0.2854381266 -0.3388285050 -0.2363895831
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 = 8.0
total cpu time spent up to now is 0.5 secs
total energy = -25.27872449 Ry
estimated scf accuracy < 0.00031663 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.17E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -25.27877233 Ry
estimated scf accuracy < 0.00002317 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.32E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -25.27877621 Ry
estimated scf accuracy < 0.00000113 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.13E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -25.27877632 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.89E-10, avg # of iterations = 4.0
total cpu time spent up to now is 0.5 secs
total energy = -25.27877634 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.42E-10, 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 ( 323 PWs) bands (ev):
-11.2091 -4.6375 -1.5645 -1.1879 -0.5666 3.5464 3.9241 4.2945
4.5533
the Fermi energy is 0.9528 ev
! total energy = -25.27877634 Ry
estimated scf accuracy < 6.9E-10 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.27877634 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -7.83296077 Ry
hartree contribution = 6.51701873 Ry
xc contribution = -6.14756307 Ry
ewald contribution = -17.81527123 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01262772 0.00193592 -0.02956768
atom 2 type 1 force = 0.01262772 -0.00193592 0.02956768
Total force = 0.045551 Total SCF correction = 0.000020
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 7.50
-0.00004202 0.00002886 0.00001544 -6.18 4.25 2.27
0.00002886 0.00005049 -0.00013989 4.25 7.43 -20.58
0.00001544 -0.00013989 0.00014450 2.27 -20.58 21.26
Energy error = 1.9E-03 Ry
Gradient error = 3.0E-02 Ry/Bohr
Cell gradient error = 2.1E+01 kbar
number of scf cycles = 12
number of bfgs steps = 11
enthalpy old = -25.2768958905 Ry
enthalpy new = -25.2787763445 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.1873143392 bohr
new conv_thr = 0.0000000188 Ry
new unit-cell volume = 550.78696 a.u.^3 ( 81.61821 Ang^3 )
density = 3.04771 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.348988500 -0.281419631 -0.207678710
0.465775232 0.896336491 -0.159596302
0.446089020 0.146458824 0.861679449
ATOMIC_POSITIONS (alat)
As 0.2803285892 0.3131346320 0.2210364969
As -0.2803285892 -0.3131346320 -0.2210364969
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 = 9.0
total cpu time spent up to now is 0.6 secs
total energy = -25.28146356 Ry
estimated scf accuracy < 0.00079511 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.95E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -25.28159220 Ry
estimated scf accuracy < 0.00005992 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.99E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -25.28160196 Ry
estimated scf accuracy < 0.00000258 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.58E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -25.28160214 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.42E-10, avg # of iterations = 4.0
total cpu time spent up to now is 0.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 323 PWs) bands (ev):
-11.2246 -4.3556 -1.4712 -1.1467 -0.3738 3.8235 4.1614 4.4306
5.2961
the Fermi energy is 1.5061 ev
! total energy = -25.28160216 Ry
estimated scf accuracy < 0.00000001 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.28160216 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -7.77861550 Ry
hartree contribution = 6.54567654 Ry
xc contribution = -6.16608806 Ry
ewald contribution = -17.88257515 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02493706 -0.00531928 -0.04660012
atom 2 type 1 force = 0.02493706 0.00531928 0.04660012
Total force = 0.075123 Total SCF correction = 0.000049
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 17.65
-0.00003197 0.00005820 0.00003418 -4.70 8.56 5.03
0.00005820 0.00015065 -0.00015152 8.56 22.16 -22.29
0.00003418 -0.00015152 0.00024122 5.03 -22.29 35.48
Energy error = 2.8E-03 Ry
Gradient error = 4.7E-02 Ry/Bohr
Cell gradient error = 3.5E+01 kbar
number of scf cycles = 13
number of bfgs steps = 12
enthalpy old = -25.2787763445 Ry
enthalpy new = -25.2816021648 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.2889243474 bohr
new conv_thr = 0.0000000283 Ry
new unit-cell volume = 522.70623 a.u.^3 ( 77.45707 Ang^3 )
density = 3.21144 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.359853881 -0.299510600 -0.224365342
0.467235079 0.852597643 -0.198329640
0.442769095 0.096515292 0.833766363
ATOMIC_POSITIONS (alat)
As 0.2723348384 0.2753337083 0.1985552402
As -0.2723348384 -0.2753337083 -0.1985552402
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 = 10.0
total cpu time spent up to now is 0.6 secs
total energy = -25.28411492 Ry
estimated scf accuracy < 0.00178538 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.79E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -25.28442239 Ry
estimated scf accuracy < 0.00016074 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.61E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -25.28444915 Ry
estimated scf accuracy < 0.00000687 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.87E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -25.28444961 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.89E-09, avg # of iterations = 4.0
total cpu time spent up to now is 0.6 secs
total energy = -25.28444974 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.49E-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 ( 323 PWs) bands (ev):
-11.2154 -3.8498 -1.2582 -1.0440 -0.0652 4.3138 4.5787 4.6672
6.6458
the Fermi energy is 2.5206 ev
! total energy = -25.28444977 Ry
estimated scf accuracy < 1.7E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.28444977 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -7.64033834 Ry
hartree contribution = 6.58178969 Ry
xc contribution = -6.19900687 Ry
ewald contribution = -18.02689424 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.04960497 -0.02190003 -0.07292063
atom 2 type 1 force = 0.04960497 0.02190003 0.07292063
Total force = 0.128512 Total SCF correction = 0.000024
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 37.77
0.00004941 0.00015594 0.00009472 7.27 22.94 13.93
0.00015594 0.00034196 -0.00011293 22.94 50.30 -16.61
0.00009472 -0.00011293 0.00037885 13.93 -16.61 55.73
Energy error = 2.8E-03 Ry
Gradient error = 7.3E-02 Ry/Bohr
Cell gradient error = 5.6E+01 kbar
number of scf cycles = 14
number of bfgs steps = 13
enthalpy old = -25.2816021648 Ry
enthalpy new = -25.2844497664 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.1211505649 bohr
new conv_thr = 0.0000000285 Ry
new unit-cell volume = 509.36210 a.u.^3 ( 75.47968 Ang^3 )
density = 3.29557 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.360192052 -0.300214733 -0.226597021
0.472358331 0.835554920 -0.212810080
0.445975305 0.077845503 0.823138346
ATOMIC_POSITIONS (alat)
As 0.2697409025 0.2611022853 0.1897051393
As -0.2697409025 -0.2611022853 -0.1897051393
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 = 8.0
total cpu time spent up to now is 0.7 secs
total energy = -25.28720688 Ry
estimated scf accuracy < 0.00023689 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.37E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -25.28722866 Ry
estimated scf accuracy < 0.00001672 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.67E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
total energy = -25.28723057 Ry
estimated scf accuracy < 0.00000097 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.71E-09, avg # of iterations = 3.0
total cpu time spent up to now is 0.7 secs
total energy = -25.28723073 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.66E-10, 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 ( 323 PWs) bands (ev):
-11.1093 -3.6257 -1.1081 -0.9083 0.1188 4.6566 4.7751 4.8043
7.1379
the Fermi energy is 2.9162 ev
! total energy = -25.28723074 Ry
estimated scf accuracy < 2.8E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.28723074 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -7.26348585 Ry
hartree contribution = 6.45919072 Ry
xc contribution = -6.20974145 Ry
ewald contribution = -18.27319416 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.04915580 -0.02317933 -0.07676664
atom 2 type 1 force = 0.04915580 0.02317933 0.07676664
Total force = 0.133016 Total SCF correction = 0.000056
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 45.66
0.00009540 0.00014413 0.00008869 14.03 21.20 13.05
0.00014413 0.00040180 -0.00011202 21.20 59.11 -16.48
0.00008869 -0.00011202 0.00043404 13.05 -16.48 63.85
Energy error = 2.8E-03 Ry
Gradient error = 7.7E-02 Ry/Bohr
Cell gradient error = 6.4E+01 kbar
number of scf cycles = 15
number of bfgs steps = 14
enthalpy old = -25.2844497664 Ry
enthalpy new = -25.2872307418 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.1354497541 bohr
new conv_thr = 0.0000000278 Ry
new unit-cell volume = 495.98139 a.u.^3 ( 73.49686 Ang^3 )
density = 3.38448 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.361418866 -0.297783293 -0.226168457
0.482866889 0.817091476 -0.227509605
0.454854113 0.058365345 0.813419082
ATOMIC_POSITIONS (alat)
As 0.2676875643 0.2465322251 0.1796058483
As -0.2676875643 -0.2465322251 -0.1796058483
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 = 9.0
total cpu time spent up to now is 0.7 secs
total energy = -25.29288213 Ry
estimated scf accuracy < 0.00037441 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.74E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -25.29290505 Ry
estimated scf accuracy < 0.00002351 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.35E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
total energy = -25.29290666 Ry
estimated scf accuracy < 0.00000098 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.79E-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 ( 323 PWs) bands (ev):
-10.9126 -3.4354 -0.8891 -0.6988 0.3035 4.8736 5.0400 5.1556
7.4871
the Fermi energy is 3.2273 ev
! total energy = -25.29290684 Ry
estimated scf accuracy < 0.00000002 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.29290684 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -6.64128440 Ry
hartree contribution = 6.22391087 Ry
xc contribution = -6.21319184 Ry
ewald contribution = -18.66234147 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.03609877 -0.02038541 -0.07119025
atom 2 type 1 force = 0.03609877 0.02038541 0.07119025
Total force = 0.116505 Total SCF correction = 0.000078
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 49.04
0.00010950 0.00005313 0.00003588 16.11 7.82 5.28
0.00005313 0.00041636 -0.00013432 7.82 61.25 -19.76
0.00003588 -0.00013432 0.00047417 5.28 -19.76 69.75
Energy error = 5.7E-03 Ry
Gradient error = 7.1E-02 Ry/Bohr
Cell gradient error = 7.0E+01 kbar
number of scf cycles = 16
number of bfgs steps = 15
enthalpy old = -25.2872307418 Ry
enthalpy new = -25.2929068448 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.2069685195 bohr
new conv_thr = 0.0000000568 Ry
new unit-cell volume = 481.21466 a.u.^3 ( 71.30866 Ang^3 )
density = 3.48834 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.375885681 -0.306782435 -0.233514361
0.494344995 0.787431968 -0.251453774
0.464193410 0.026069689 0.799163308
ATOMIC_POSITIONS (alat)
As 0.2634384221 0.2235802373 0.1637227237
As -0.2634384221 -0.2235802373 -0.1637227237
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 = 10.0
total cpu time spent up to now is 0.7 secs
total energy = -25.29889795 Ry
estimated scf accuracy < 0.00075058 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.51E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -25.29896406 Ry
estimated scf accuracy < 0.00006408 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.41E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -25.29897283 Ry
estimated scf accuracy < 0.00000429 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.29E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -25.29897312 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.28E-09, avg # of iterations = 4.0
total cpu time spent up to now is 0.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 323 PWs) bands (ev):
-10.7284 -3.1539 -0.5829 -0.5017 0.4270 5.0196 5.3119 5.7936
8.1529
the Fermi energy is 3.7727 ev
! total energy = -25.29897322 Ry
estimated scf accuracy < 0.00000004 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.29897322 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -6.18014125 Ry
hartree contribution = 6.07974664 Ry
xc contribution = -6.22259149 Ry
ewald contribution = -18.97598712 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02937438 -0.02423544 -0.06480991
atom 2 type 1 force = 0.02937438 0.02423544 0.06480991
Total force = 0.106306 Total SCF correction = 0.000049
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 54.91
0.00016710 0.00004637 0.00003324 24.58 6.82 4.89
0.00004637 0.00046489 -0.00009056 6.82 68.39 -13.32
0.00003324 -0.00009056 0.00048780 4.89 -13.32 71.76
Energy error = 6.1E-03 Ry
Gradient error = 6.5E-02 Ry/Bohr
Cell gradient error = 7.2E+01 kbar
number of scf cycles = 17
number of bfgs steps = 16
enthalpy old = -25.2929068448 Ry
enthalpy new = -25.2989732237 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.1839475011 bohr
new conv_thr = 0.0000000607 Ry
new unit-cell volume = 482.21578 a.u.^3 ( 71.45701 Ang^3 )
density = 3.48110 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.404901865 -0.312183722 -0.233775016
0.522518144 0.762944821 -0.267791291
0.493411409 0.000734582 0.799262216
ATOMIC_POSITIONS (alat)
As 0.2631833769 0.2058750154 0.1457617786
As -0.2631833769 -0.2058750154 -0.1457617786
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 = 9.0
total cpu time spent up to now is 0.8 secs
total energy = -25.30863561 Ry
estimated scf accuracy < 0.00160535 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.61E-05, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -25.30868169 Ry
estimated scf accuracy < 0.00010933 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.09E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -25.30868749 Ry
estimated scf accuracy < 0.00000188 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.88E-08, avg # of iterations = 4.0
total cpu time spent up to now is 0.8 secs
total energy = -25.30868976 Ry
estimated scf accuracy < 0.00000118 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.18E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -25.30868991 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.08E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 323 PWs) bands (ev):
-10.4557 -3.4009 -0.4087 -0.3087 0.3800 4.8447 5.3627 6.6065
7.6507
the Fermi energy is 3.4642 ev
! total energy = -25.30868994 Ry
estimated scf accuracy < 0.00000001 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.30868994 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -5.47155253 Ry
hartree contribution = 5.72418348 Ry
xc contribution = -6.18211281 Ry
ewald contribution = -19.37920808 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00623835 -0.02377081 -0.02599177
atom 2 type 1 force = -0.00623835 0.02377081 0.02599177
Total force = 0.050587 Total SCF correction = 0.000118
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 25.87
-0.00010083 -0.00021284 -0.00014215 -14.83 -31.31 -20.91
-0.00021284 0.00028256 -0.00011005 -31.31 41.57 -16.19
-0.00014215 -0.00011005 0.00034594 -20.91 -16.19 50.89
Energy error = 9.7E-03 Ry
Gradient error = 2.6E-02 Ry/Bohr
Cell gradient error = 5.1E+01 kbar
number of scf cycles = 18
number of bfgs steps = 17
enthalpy old = -25.2989732237 Ry
enthalpy new = -25.3086899426 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.1577913835 bohr
new conv_thr = 0.0000000260 Ry
new unit-cell volume = 480.80255 a.u.^3 ( 71.24759 Ang^3 )
density = 3.49133 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.434598931 -0.337168448 -0.251411537
0.523622563 0.740908004 -0.288429043
0.492933642 -0.026235041 0.791386518
ATOMIC_POSITIONS (alat)
As 0.2576589058 0.1864702732 0.1320009466
As -0.2576589058 -0.1864702732 -0.1320009466
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 2.860E-04 0.000E+00
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 = 10.0
total cpu time spent up to now is 0.8 secs
total energy = -25.31307958 Ry
estimated scf accuracy < 0.00051819 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.18E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total energy = -25.31312828 Ry
estimated scf accuracy < 0.00004264 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.26E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -25.31313348 Ry
estimated scf accuracy < 0.00000224 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.24E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total energy = -25.31313389 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.90E-10, avg # of iterations = 4.0
total cpu time spent up to now is 0.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 323 PWs) bands (ev):
-10.5230 -3.2537 -0.4097 -0.2290 0.1244 4.9987 5.2988 6.7942
8.3500
the Fermi energy is 3.9719 ev
! total energy = -25.31313391 Ry
estimated scf accuracy < 0.00000002 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.31313391 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -5.91706672 Ry
hartree contribution = 5.94668964 Ry
xc contribution = -6.19255897 Ry
ewald contribution = -19.15019785 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00084589 -0.01864185 -0.01598716
atom 2 type 1 force = -0.00084589 0.01864185 0.01598716
Total force = 0.034751 Total SCF correction = 0.000086
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 27.78
0.00002534 0.00000610 0.00001232 3.73 0.90 1.81
0.00000610 0.00030136 0.00005124 0.90 44.33 7.54
0.00001232 0.00005124 0.00023974 1.81 7.54 35.27
Energy error = 4.4E-03 Ry
Gradient error = 1.9E-02 Ry/Bohr
Cell gradient error = 4.4E+01 kbar
number of scf cycles = 19
number of bfgs steps = 18
enthalpy old = -25.3086899426 Ry
enthalpy new = -25.3131339147 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.2319233858 bohr
new conv_thr = 0.0000000186 Ry
new unit-cell volume = 511.31591 a.u.^3 ( 75.76920 Ang^3 )
density = 3.28298 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.441283873 -0.346090999 -0.254004269
0.508495119 0.768993521 -0.268539271
0.481074217 0.000405715 0.813744698
ATOMIC_POSITIONS (alat)
As 0.2610854369 0.2003608529 0.1394400820
As -0.2610854369 -0.2003608529 -0.1394400820
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 3.966E-03 0.000E+00
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 = 9.0
negative rho (up, down): 5.637E-05 0.000E+00
total cpu time spent up to now is 0.8 secs
total energy = -25.31852323 Ry
estimated scf accuracy < 0.00108397 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.08E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -25.31867440 Ry
estimated scf accuracy < 0.00003840 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.84E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -25.31868328 Ry
estimated scf accuracy < 0.00000211 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.11E-08, avg # of iterations = 3.0
total cpu time spent up to now is 0.9 secs
total energy = -25.31868379 Ry
estimated scf accuracy < 0.00000039 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.94E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -25.31868388 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.82E-10, 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 ( 323 PWs) bands (ev):
-10.8295 -3.8728 -0.8456 -0.7030 -0.2591 4.5272 4.8283 6.2217
7.4069
the Fermi energy is 3.1879 ev
! total energy = -25.31868389 Ry
estimated scf accuracy < 1.8E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.31868389 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -7.23113246 Ry
hartree contribution = 6.41575981 Ry
xc contribution = -6.15463181 Ry
ewald contribution = -18.34867943 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02213981 -0.00659050 0.00095718
atom 2 type 1 force = 0.02213981 0.00659050 -0.00095718
Total force = 0.032696 Total SCF correction = 0.000018
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 0.98
-0.00021849 -0.00002596 -0.00001036 -32.14 -3.82 -1.52
-0.00002596 0.00011585 -0.00003584 -3.82 17.04 -5.27
-0.00001036 -0.00003584 0.00012255 -1.52 -5.27 18.03
Energy error = 5.5E-03 Ry
Gradient error = 2.2E-02 Ry/Bohr
Cell gradient error = 3.2E+01 kbar
number of scf cycles = 20
number of bfgs steps = 19
enthalpy old = -25.3131339147 Ry
enthalpy new = -25.3186838946 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0551974240 bohr
new conv_thr = 0.0000000221 Ry
new unit-cell volume = 518.55522 a.u.^3 ( 76.84196 Ang^3 )
density = 3.23715 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.438493843 -0.349160538 -0.255053473
0.500427988 0.776928344 -0.265901923
0.473806028 0.005052717 0.821372789
ATOMIC_POSITIONS (alat)
As 0.2539265971 0.2041693196 0.1426521392
As -0.2539265971 -0.2041693196 -0.1426521392
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 6.705E-05 0.000E+00
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 = 7.0
total cpu time spent up to now is 0.9 secs
total energy = -25.32088302 Ry
estimated scf accuracy < 0.00009576 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.58E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -25.32089602 Ry
estimated scf accuracy < 0.00000291 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.91E-08, avg # of iterations = 3.0
total cpu time spent up to now is 0.9 secs
total energy = -25.32089691 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.02E-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 ( 323 PWs) bands (ev):
-10.8860 -4.0180 -0.9384 -0.7676 -0.3843 4.4271 4.7176 6.1663
7.3070
the Fermi energy is 3.0989 ev
! total energy = -25.32089692 Ry
estimated scf accuracy < 3.8E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.32089692 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -7.52520639 Ry
hartree contribution = 6.52038266 Ry
xc contribution = -6.14427477 Ry
ewald contribution = -18.17179842 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01387572 -0.01125113 -0.00281904
atom 2 type 1 force = 0.01387572 0.01125113 0.00281904
Total force = 0.025576 Total SCF correction = 0.000050
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -6.18
-0.00023423 -0.00001524 -0.00000055 -34.46 -2.24 -0.08
-0.00001524 0.00005784 -0.00001130 -2.24 8.51 -1.66
-0.00000055 -0.00001130 0.00005045 -0.08 -1.66 7.42
Energy error = 2.2E-03 Ry
Gradient error = 1.4E-02 Ry/Bohr
Cell gradient error = 3.4E+01 kbar
number of scf cycles = 21
number of bfgs steps = 20
enthalpy old = -25.3186838946 Ry
enthalpy new = -25.3208969198 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0823069954 bohr
new conv_thr = 0.0000000139 Ry
new unit-cell volume = 523.83087 a.u.^3 ( 77.62373 Ang^3 )
density = 3.20455 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.425558814 -0.348776632 -0.253441621
0.487532696 0.788102911 -0.261970211
0.462006009 0.011888101 0.831375503
ATOMIC_POSITIONS (alat)
As 0.2449489764 0.2081643937 0.1461295844
As -0.2449489764 -0.2081643937 -0.1461295844
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 = 7.0
total cpu time spent up to now is 0.9 secs
total energy = -25.32334050 Ry
estimated scf accuracy < 0.00005894 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.89E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
total energy = -25.32334557 Ry
estimated scf accuracy < 0.00000328 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.28E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -25.32334594 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.61E-10, avg # of iterations = 4.0
total cpu time spent up to now is 0.9 secs
total energy = -25.32334603 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.17E-10, 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 ( 323 PWs) bands (ev):
-10.9131 -4.1413 -0.9905 -0.7850 -0.4918 4.3251 4.6630 6.1508
7.2684
the Fermi energy is 3.0631 ev
! total energy = -25.32334604 Ry
estimated scf accuracy < 1.8E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.32334604 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -7.68050962 Ry
hartree contribution = 6.56786724 Ry
xc contribution = -6.13492112 Ry
ewald contribution = -18.07578253 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00849739 -0.01255001 -0.00471489
atom 2 type 1 force = 0.00849739 0.01255001 0.00471489
Total force = 0.022447 Total SCF correction = 0.000009
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -12.19
-0.00022392 -0.00000648 0.00000825 -32.94 -0.95 1.21
-0.00000648 0.00000402 0.00002910 -0.95 0.59 4.28
0.00000825 0.00002910 -0.00002876 1.21 4.28 -4.23
Energy error = 2.4E-03 Ry
Gradient error = 1.3E-02 Ry/Bohr
Cell gradient error = 3.3E+01 kbar
number of scf cycles = 22
number of bfgs steps = 21
enthalpy old = -25.3208969198 Ry
enthalpy new = -25.3233460369 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.1242420609 bohr
new conv_thr = 0.0000000126 Ry
new unit-cell volume = 526.85211 a.u.^3 ( 78.07143 Ang^3 )
density = 3.18617 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.400672977 -0.344230796 -0.248671511
0.468578818 0.803984472 -0.254842483
0.444553868 0.023188497 0.843869888
ATOMIC_POSITIONS (alat)
As 0.2333412954 0.2140231055 0.1507933132
As -0.2333412954 -0.2140231055 -0.1507933132
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 = 8.0
total cpu time spent up to now is 1.0 secs
total energy = -25.32612475 Ry
estimated scf accuracy < 0.00006371 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.37E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -25.32612882 Ry
estimated scf accuracy < 0.00000484 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.84E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -25.32612900 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.64E-10, avg # of iterations = 4.0
total cpu time spent up to now is 1.0 secs
total energy = -25.32612907 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.14E-10, 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 ( 323 PWs) bands (ev):
-10.9106 -4.2400 -1.0019 -0.7791 -0.5564 4.2523 4.6405 6.1674
7.2459
the Fermi energy is 3.0469 ev
! total energy = -25.32612907 Ry
estimated scf accuracy < 5.8E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.32612907 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -7.67445410 Ry
hartree contribution = 6.54719938 Ry
xc contribution = -6.12662857 Ry
ewald contribution = -18.07224578 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00398907 -0.01227132 -0.00556773
atom 2 type 1 force = 0.00398907 0.01227132 0.00556773
Total force = 0.019874 Total SCF correction = 0.000074
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -17.00
-0.00019823 -0.00000883 0.00000859 -29.16 -1.30 1.26
-0.00000883 -0.00004725 0.00006399 -1.30 -6.95 9.41
0.00000859 0.00006399 -0.00010121 1.26 9.41 -14.89
Energy error = 2.8E-03 Ry
Gradient error = 1.2E-02 Ry/Bohr
Cell gradient error = 2.9E+01 kbar
number of scf cycles = 23
number of bfgs steps = 22
enthalpy old = -25.3233460369 Ry
enthalpy new = -25.3261290689 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.1886737557 bohr
new conv_thr = 0.0000000123 Ry
new unit-cell volume = 525.83353 a.u.^3 ( 77.92049 Ang^3 )
density = 3.19234 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.360391039 -0.335390146 -0.240653242
0.440771208 0.825234357 -0.243984781
0.418683332 0.039664886 0.858846510
ATOMIC_POSITIONS (alat)
As 0.2172795489 0.2216420639 0.1564431863
As -0.2172795489 -0.2216420639 -0.1564431863
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 = 10.0
total cpu time spent up to now is 1.0 secs
total energy = -25.32917593 Ry
estimated scf accuracy < 0.00010913 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.09E-06, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -25.32918252 Ry
estimated scf accuracy < 0.00000919 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.19E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -25.32918275 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.02E-10, avg # of iterations = 4.0
total cpu time spent up to now is 1.0 secs
total energy = -25.32918280 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.55E-10, 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 ( 323 PWs) bands (ev):
-10.8628 -4.2864 -0.9517 -0.7360 -0.5551 4.2461 4.6621 6.2423
7.2717
the Fermi energy is 3.0782 ev
! total energy = -25.32918280 Ry
estimated scf accuracy < 2.7E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.32918280 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -7.42502506 Ry
hartree contribution = 6.42554652 Ry
xc contribution = -6.12057336 Ry
ewald contribution = -18.20913091 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00013841 -0.00998503 -0.00498425
atom 2 type 1 force = -0.00013841 0.00998503 0.00498425
Total force = 0.015784 Total SCF correction = 0.000014
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -19.98
-0.00014881 -0.00002009 0.00000200 -21.89 -2.96 0.29
-0.00002009 -0.00009518 0.00009074 -2.96 -14.00 13.35
0.00000200 0.00009074 -0.00016348 0.29 13.35 -24.05
Energy error = 3.1E-03 Ry
Gradient error = 1.0E-02 Ry/Bohr
Cell gradient error = 2.4E+01 kbar
number of scf cycles = 24
number of bfgs steps = 23
enthalpy old = -25.3261290689 Ry
enthalpy new = -25.3291828025 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.2885319482 bohr
new conv_thr = 0.0000000100 Ry
new unit-cell volume = 515.76046 a.u.^3 ( 76.42781 Ang^3 )
density = 3.25469 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.298223221 -0.321569882 -0.229141296
0.399785305 0.851693105 -0.228573391
0.379969736 0.062106085 0.874510629
ATOMIC_POSITIONS (alat)
As 0.1943292729 0.2302909725 0.1622675283
As -0.1943292729 -0.2302909725 -0.1622675283
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 = 12.0
total cpu time spent up to now is 1.1 secs
total energy = -25.33167387 Ry
estimated scf accuracy < 0.00024152 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.42E-06, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
total energy = -25.33169134 Ry
estimated scf accuracy < 0.00002048 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.05E-07, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
total energy = -25.33169304 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.02E-09, avg # of iterations = 4.0
total cpu time spent up to now is 1.1 secs
total energy = -25.33169332 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.04E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
total energy = -25.33169334 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.71E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 323 PWs) bands (ev):
-10.7317 -4.1869 -0.7779 -0.6128 -0.4182 4.4087 4.7831 6.4085
7.4400
the Fermi energy is 3.2372 ev
! total energy = -25.33169334 Ry
estimated scf accuracy < 7.4E-10 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.33169334 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -6.73705794 Ry
hartree contribution = 6.13155842 Ry
xc contribution = -6.12230095 Ry
ewald contribution = -18.60389288 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00369990 -0.00442560 -0.00210799
atom 2 type 1 force = -0.00369990 0.00442560 0.00210799
Total force = 0.008685 Total SCF correction = 0.000022
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -17.84
-0.00005282 -0.00003402 -0.00000738 -7.77 -5.00 -1.09
-0.00003402 -0.00012147 0.00010081 -5.00 -17.87 14.83
-0.00000738 0.00010081 -0.00018958 -1.09 14.83 -27.89
Energy error = 2.5E-03 Ry
Gradient error = 4.4E-03 Ry/Bohr
Cell gradient error = 2.8E+01 kbar
number of scf cycles = 25
number of bfgs steps = 24
enthalpy old = -25.3291828025 Ry
enthalpy new = -25.3316933409 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0711334997 bohr
new conv_thr = 0.0000000044 Ry
new unit-cell volume = 507.91767 a.u.^3 ( 75.26563 Ang^3 )
density = 3.30494 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.283292151 -0.318986688 -0.227572931
0.390217613 0.853587262 -0.225260664
0.370454712 0.065880326 0.872425007
ATOMIC_POSITIONS (alat)
As 0.1891540040 0.2305738505 0.1618743564
As -0.1891540040 -0.2305738505 -0.1618743564
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 = 7.0
total cpu time spent up to now is 1.1 secs
total energy = -25.33241921 Ry
estimated scf accuracy < 0.00003037 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.04E-07, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
total energy = -25.33242263 Ry
estimated scf accuracy < 0.00000123 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.23E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
total energy = -25.33242291 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.65E-10, avg # of iterations = 4.0
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 323 PWs) bands (ev):
-10.6926 -4.0092 -0.7029 -0.5435 -0.3129 4.5799 4.8601 6.4939
7.6518
the Fermi energy is 3.4059 ev
! total energy = -25.33242294 Ry
estimated scf accuracy < 4.2E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.33242294 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -6.55046938 Ry
hartree contribution = 6.08134122 Ry
xc contribution = -6.13581680 Ry
ewald contribution = -18.72747799 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00350218 -0.00236592 -0.00075142
atom 2 type 1 force = -0.00350218 0.00236592 0.00075142
Total force = 0.006071 Total SCF correction = 0.000013
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -9.42
-0.00000476 -0.00001130 0.00000724 -0.70 -1.66 1.07
-0.00001130 -0.00006312 0.00009112 -1.66 -9.29 13.40
0.00000724 0.00009112 -0.00012416 1.07 13.40 -18.26
Energy error = 7.3E-04 Ry
Gradient error = 3.5E-03 Ry/Bohr
Cell gradient error = 1.8E+01 kbar
number of scf cycles = 26
number of bfgs steps = 25
enthalpy old = -25.3316933409 Ry
enthalpy new = -25.3324229383 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0812596714 bohr
new conv_thr = 0.0000000035 Ry
new unit-cell volume = 500.93554 a.u.^3 ( 74.23099 Ang^3 )
density = 3.35101 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.267425218 -0.315485281 -0.225181108
0.378797097 0.859184998 -0.215999384
0.359498727 0.076346608 0.870050854
ATOMIC_POSITIONS (alat)
As 0.1851082354 0.2351140577 0.1639837459
As -0.1851082354 -0.2351140577 -0.1639837459
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 = 9.0
total cpu time spent up to now is 1.1 secs
total energy = -25.33280537 Ry
estimated scf accuracy < 0.00003916 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.92E-07, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
total energy = -25.33281021 Ry
estimated scf accuracy < 0.00000199 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.99E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
total energy = -25.33281049 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.53E-10, avg # of iterations = 4.0
total cpu time spent up to now is 1.1 secs
total energy = -25.33281055 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.42E-10, 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 ( 323 PWs) bands (ev):
-10.6612 -3.8500 -0.6358 -0.5367 -0.1656 4.7455 4.9262 6.5637
7.6701
the Fermi energy is 3.4274 ev
! total energy = -25.33281055 Ry
estimated scf accuracy < 1.2E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.33281055 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -6.37690556 Ry
hartree contribution = 6.03274071 Ry
xc contribution = -6.14785115 Ry
ewald contribution = -18.84079455 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00019448 -0.00212303 -0.00066037
atom 2 type 1 force = 0.00019448 0.00212303 0.00066037
Total force = 0.003156 Total SCF correction = 0.000020
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -1.14
0.00000921 -0.00002257 -0.00000504 1.35 -3.32 -0.74
-0.00002257 -0.00002242 -0.00001322 -3.32 -3.30 -1.95
-0.00000504 -0.00001322 -0.00000996 -0.74 -1.95 -1.47
Energy error = 3.9E-04 Ry
Gradient error = 2.1E-03 Ry/Bohr
Cell gradient error = 3.3E+00 kbar
number of scf cycles = 27
number of bfgs steps = 26
enthalpy old = -25.3324229383 Ry
enthalpy new = -25.3328105470 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0506926329 bohr
new conv_thr = 0.0000000021 Ry
new unit-cell volume = 501.06694 a.u.^3 ( 74.25046 Ang^3 )
density = 3.35013 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.278662143 -0.319417085 -0.228058154
0.385477189 0.851958167 -0.220261780
0.365790284 0.069850164 0.865838465
ATOMIC_POSITIONS (alat)
As 0.1882337435 0.2309454573 0.1611548135
As -0.1882337435 -0.2309454573 -0.1611548135
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 = 6.0
total cpu time spent up to now is 1.2 secs
total energy = -25.33288358 Ry
estimated scf accuracy < 0.00001297 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.30E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total energy = -25.33288469 Ry
estimated scf accuracy < 0.00000097 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.65E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -25.33288479 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.55E-10, avg # of iterations = 4.0
total cpu time spent up to now is 1.2 secs
total energy = -25.33288482 Ry
estimated scf accuracy < 6.4E-09 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.41E-11, 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 ( 323 PWs) bands (ev):
-10.6957 -3.8025 -0.6728 -0.5222 -0.2009 4.7629 4.9114 6.5605
7.7909
the Fermi energy is 3.5094 ev
! total energy = -25.33288482 Ry
estimated scf accuracy < 7.3E-10 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.33288482 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -6.57095909 Ry
hartree contribution = 6.13055787 Ry
xc contribution = -6.15405474 Ry
ewald contribution = -18.73842887 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00091178 -0.00077368 0.00083355
atom 2 type 1 force = 0.00091178 0.00077368 -0.00083355
Total force = 0.002061 Total SCF correction = 0.000014
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 2.32
0.00001506 0.00001239 0.00001884 2.22 1.82 2.77
0.00001239 0.00002162 0.00001497 1.82 3.18 2.20
0.00001884 0.00001497 0.00001056 2.77 2.20 1.55
Energy error = 7.4E-05 Ry
Gradient error = 9.1E-04 Ry/Bohr
Cell gradient error = 3.2E+00 kbar
number of scf cycles = 28
number of bfgs steps = 27
enthalpy old = -25.3328105470 Ry
enthalpy new = -25.3328848208 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0083096205 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 502.35842 a.u.^3 ( 74.44184 Ang^3 )
density = 3.34152 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.278301432 -0.318976085 -0.227355293
0.385224596 0.853428110 -0.219487371
0.365843334 0.070837585 0.867417157
ATOMIC_POSITIONS (alat)
As 0.1881617467 0.2316690407 0.1619208120
As -0.1881617467 -0.2316690407 -0.1619208120
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 = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.93E-08, avg # of iterations = 4.0
total cpu time spent up to now is 1.2 secs
total energy = -25.33291281 Ry
estimated scf accuracy < 0.00000124 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.24E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -25.33291294 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.72E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.2 secs
total energy = -25.33291295 Ry
estimated scf accuracy < 2.8E-09 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.79E-11, avg # of iterations = 4.0
total cpu time spent up to now is 1.2 secs
total energy = -25.33291295 Ry
estimated scf accuracy < 1.9E-09 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.91E-11, 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 ( 323 PWs) bands (ev):
-10.6942 -3.8450 -0.6771 -0.5368 -0.2122 4.7294 4.9009 6.5468
7.7230
the Fermi energy is 3.4588 ev
! total energy = -25.33291295 Ry
estimated scf accuracy < 5.8E-11 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.33291295 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -6.55685359 Ry
hartree contribution = 6.11575296 Ry
xc contribution = -6.15021479 Ry
ewald contribution = -18.74159752 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00064634 -0.00099890 0.00041307
atom 2 type 1 force = 0.00064634 0.00099890 -0.00041307
Total force = 0.001781 Total SCF correction = 0.000003
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -0.07
0.00000498 -0.00000061 0.00000994 0.73 -0.09 1.46
-0.00000061 -0.00000047 0.00000919 -0.09 -0.07 1.35
0.00000994 0.00000919 -0.00000597 1.46 1.35 -0.88
Energy error = 2.8E-05 Ry
Gradient error = 1.0E-03 Ry/Bohr
Cell gradient error = 1.5E+00 kbar
number of scf cycles = 29
number of bfgs steps = 28
enthalpy old = -25.3328848208 Ry
enthalpy new = -25.3329129482 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0023376979 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 502.54014 a.u.^3 ( 74.46877 Ang^3 )
density = 3.34031 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.278539141 -0.319033076 -0.226973475
0.385305609 0.853428189 -0.219066842
0.366214279 0.070912967 0.867647721
ATOMIC_POSITIONS (alat)
As 0.1881843514 0.2315686782 0.1621110126
As -0.1881843514 -0.2315686782 -0.1621110126
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 = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.52E-09, avg # of iterations = 4.0
total cpu time spent up to now is 1.3 secs
total energy = -25.33292028 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.78E-10, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
total energy = -25.33292028 Ry
estimated scf accuracy < 7.0E-09 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.96E-11, 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 ( 323 PWs) bands (ev):
-10.6946 -3.8501 -0.6781 -0.5391 -0.2139 4.7251 4.8993 6.5450
7.7077
the Fermi energy is 3.4473 ev
! total energy = -25.33292028 Ry
estimated scf accuracy < 4.9E-10 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.33292028 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -6.55761406 Ry
hartree contribution = 6.11509310 Ry
xc contribution = -6.14979262 Ry
ewald contribution = -18.74060669 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00046742 -0.00080664 0.00029228
atom 2 type 1 force = 0.00046742 0.00080664 -0.00029228
Total force = 0.001382 Total SCF correction = 0.000003
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -0.30
0.00000228 -0.00000351 0.00000747 0.33 -0.52 1.10
-0.00000351 -0.00000317 0.00000485 -0.52 -0.47 0.71
0.00000747 0.00000485 -0.00000530 1.10 0.71 -0.78
Energy error = 7.3E-06 Ry
Gradient error = 8.1E-04 Ry/Bohr
Cell gradient error = 1.1E+00 kbar
number of scf cycles = 30
number of bfgs steps = 29
enthalpy old = -25.3329129482 Ry
enthalpy new = -25.3329202833 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0035061541 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 502.67217 a.u.^3 ( 74.48833 Ang^3 )
density = 3.33943 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.279114478 -0.319279487 -0.226540442
0.385559381 0.853083204 -0.218711964
0.366871010 0.070665241 0.867800847
ATOMIC_POSITIONS (alat)
As 0.1882737831 0.2312236790 0.1622375428
As -0.1882737831 -0.2312236790 -0.1622375428
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 = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.66E-09, avg # of iterations = 4.0
total cpu time spent up to now is 1.3 secs
total energy = -25.33292730 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.16E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
total energy = -25.33292731 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.81E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
total energy = -25.33292731 Ry
estimated scf accuracy < 6.6E-09 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.57E-11, 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 ( 323 PWs) bands (ev):
-10.6956 -3.8522 -0.6798 -0.5389 -0.2173 4.7225 4.8978 6.5437
7.6985
the Fermi energy is 3.4401 ev
! total energy = -25.33292731 Ry
estimated scf accuracy < 9.1E-11 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.33292731 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -6.56307451 Ry
hartree contribution = 6.11715033 Ry
xc contribution = -6.14967232 Ry
ewald contribution = -18.73733081 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00024697 -0.00048823 0.00020210
atom 2 type 1 force = 0.00024697 0.00048823 -0.00020210
Total force = 0.000825 Total SCF correction = 0.000002
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -0.35
0.00000026 -0.00000501 0.00000576 0.04 -0.74 0.85
-0.00000501 -0.00000379 0.00000176 -0.74 -0.56 0.26
0.00000576 0.00000176 -0.00000356 0.85 0.26 -0.52
Energy error = 7.0E-06 Ry
Gradient error = 4.9E-04 Ry/Bohr
Cell gradient error = 8.5E-01 kbar
number of scf cycles = 31
number of bfgs steps = 30
enthalpy old = -25.3329202833 Ry
enthalpy new = -25.3329273114 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0052561554 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 502.78886 a.u.^3 ( 74.50562 Ang^3 )
density = 3.33866 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.279968616 -0.319785037 -0.225832806
0.385861879 0.852396455 -0.218188775
0.367879130 0.070113522 0.868054481
ATOMIC_POSITIONS (alat)
As 0.1883974743 0.2306221602 0.1624198207
As -0.1883974743 -0.2306221602 -0.1624198207
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 = 5.03E-09, avg # of iterations = 4.0
total cpu time spent up to now is 1.3 secs
total energy = -25.33293415 Ry
estimated scf accuracy < 0.00000051 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.12E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
total energy = -25.33293416 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.80E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
total energy = -25.33293416 Ry
estimated scf accuracy < 1.1E-09 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.11E-11, avg # of iterations = 4.0
total cpu time spent up to now is 1.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 323 PWs) bands (ev):
-10.6973 -3.8527 -0.6819 -0.5359 -0.2236 4.7207 4.8963 6.5422
7.6911
the Fermi energy is 3.4342 ev
! total energy = -25.33293416 Ry
estimated scf accuracy < 5.2E-10 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.33293416 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -6.57199545 Ry
hartree contribution = 6.12107937 Ry
xc contribution = -6.14972794 Ry
ewald contribution = -18.73229014 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00007656 -0.00002595 0.00008990
atom 2 type 1 force = -0.00007656 0.00002595 -0.00008990
Total force = 0.000171 Total SCF correction = 0.000014
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -0.28
-0.00000179 -0.00000586 0.00000405 -0.26 -0.86 0.60
-0.00000586 -0.00000331 -0.00000143 -0.86 -0.49 -0.21
0.00000405 -0.00000143 -0.00000062 0.60 -0.21 -0.09
Energy error = 6.8E-06 Ry
Gradient error = 9.0E-05 Ry/Bohr
Cell gradient error = 8.6E-01 kbar
number of scf cycles = 32
number of bfgs steps = 31
enthalpy old = -25.3329273114 Ry
enthalpy new = -25.3329341596 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0049248045 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 502.84113 a.u.^3 ( 74.51337 Ang^3 )
density = 3.33831 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.280658688 -0.320430591 -0.224968529
0.385950833 0.851608839 -0.217569898
0.368849040 0.069433083 0.868468298
ATOMIC_POSITIONS (alat)
As 0.1884957567 0.2300060469 0.1626655988
As -0.1884957567 -0.2300060469 -0.1626655988
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 = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.46E-09, avg # of iterations = 4.0
total cpu time spent up to now is 1.4 secs
total energy = -25.33293810 Ry
estimated scf accuracy < 0.00000048 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.79E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.4 secs
total energy = -25.33293811 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.54E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.4 secs
total energy = -25.33293811 Ry
estimated scf accuracy < 4.5E-09 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.48E-11, avg # of iterations = 4.0
total cpu time spent up to now is 1.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 323 PWs) bands (ev):
-10.6986 -3.8517 -0.6834 -0.5299 -0.2315 4.7205 4.8955 6.5409
7.6884
the Fermi energy is 3.4318 ev
! total energy = -25.33293811 Ry
estimated scf accuracy < 5.0E-10 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.33293811 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -6.57931190 Ry
hartree contribution = 6.12457126 Ry
xc contribution = -6.14989826 Ry
ewald contribution = -18.72829921 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00032697 0.00037999 -0.00000314
atom 2 type 1 force = -0.00032697 -0.00037999 0.00000314
Total force = 0.000709 Total SCF correction = 0.000014
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -0.14
-0.00000290 -0.00000574 0.00000280 -0.43 -0.84 0.41
-0.00000574 -0.00000211 -0.00000332 -0.84 -0.31 -0.49
0.00000280 -0.00000332 0.00000215 0.41 -0.49 0.32
Energy error = 4.0E-06 Ry
Gradient error = 3.8E-04 Ry/Bohr
Cell gradient error = 8.4E-01 kbar
number of scf cycles = 33
number of bfgs steps = 32
enthalpy old = -25.3329341596 Ry
enthalpy new = -25.3329381141 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0042582277 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 502.85021 a.u.^3 ( 74.51471 Ang^3 )
density = 3.33825 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.280935041 -0.321053488 -0.224132079
0.385728597 0.850982181 -0.216952831
0.369486287 0.068850748 0.869024326
ATOMIC_POSITIONS (alat)
As 0.1885326491 0.2295965200 0.1629547668
As -0.1885326491 -0.2295965200 -0.1629547668
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 = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.03E-09, avg # of iterations = 4.0
total cpu time spent up to now is 1.4 secs
total energy = -25.33294140 Ry
estimated scf accuracy < 0.00000025 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.48E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.4 secs
total energy = -25.33294141 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.68E-10, avg # of iterations = 1.0
total cpu time spent up to now is 1.4 secs
total energy = -25.33294141 Ry
estimated scf accuracy < 2.5E-09 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.52E-11, 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 ( 323 PWs) bands (ev):
-10.6992 -3.8506 -0.6840 -0.5228 -0.2395 4.7210 4.8953 6.5399
7.6890
the Fermi energy is 3.4321 ev
! total energy = -25.33294141 Ry
estimated scf accuracy < 6.4E-11 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.33294141 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -6.58245295 Ry
hartree contribution = 6.12615985 Ry
xc contribution = -6.15001932 Ry
ewald contribution = -18.72662899 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00042409 0.00056404 -0.00004486
atom 2 type 1 force = -0.00042409 -0.00056404 0.00004486
Total force = 0.001000 Total SCF correction = 0.000001
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -0.04
-0.00000308 -0.00000500 0.00000207 -0.45 -0.74 0.30
-0.00000500 -0.00000128 -0.00000369 -0.74 -0.19 -0.54
0.00000207 -0.00000369 0.00000349 0.30 -0.54 0.51
Energy error = 3.3E-06 Ry
Gradient error = 5.6E-04 Ry/Bohr
Cell gradient error = 7.4E-01 kbar
number of scf cycles = 34
number of bfgs steps = 33
enthalpy old = -25.3329381141 Ry
enthalpy new = -25.3329414098 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0063866363 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 502.84203 a.u.^3 ( 74.51350 Ang^3 )
density = 3.33830 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.281018707 -0.321908389 -0.222958760
0.385187497 0.850225093 -0.216059579
0.370146756 0.068119638 0.869932953
ATOMIC_POSITIONS (alat)
As 0.1885433735 0.2291846525 0.1634094045
As -0.1885433735 -0.2291846525 -0.1634094045
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 = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.97E-09, avg # of iterations = 4.0
total cpu time spent up to now is 1.5 secs
total energy = -25.33294627 Ry
estimated scf accuracy < 0.00000040 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.02E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.5 secs
total energy = -25.33294628 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.44E-10, 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 ( 323 PWs) bands (ev):
-10.6994 -3.8494 -0.6841 -0.5125 -0.2503 4.7219 4.8953 6.5390
7.6912
the Fermi energy is 3.4337 ev
! total energy = -25.33294628 Ry
estimated scf accuracy < 1.4E-10 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.33294628 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -6.58360534 Ry
hartree contribution = 6.12683084 Ry
xc contribution = -6.15011591 Ry
ewald contribution = -18.72605587 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00045401 0.00063941 -0.00007541
atom 2 type 1 force = -0.00045401 -0.00063941 0.00007541
Total force = 0.001114 Total SCF correction = 0.000003
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 0.04
-0.00000279 -0.00000375 0.00000127 -0.41 -0.55 0.19
-0.00000375 -0.00000063 -0.00000339 -0.55 -0.09 -0.50
0.00000127 -0.00000339 0.00000431 0.19 -0.50 0.63
Energy error = 4.9E-06 Ry
Gradient error = 6.4E-04 Ry/Bohr
Cell gradient error = 6.3E-01 kbar
number of scf cycles = 35
number of bfgs steps = 34
enthalpy old = -25.3329414098 Ry
enthalpy new = -25.3329462815 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0095791992 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 502.82796 a.u.^3 ( 74.51142 Ang^3 )
density = 3.33840 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.280881694 -0.323113337 -0.221289363
0.384220743 0.849249770 -0.214757147
0.370884809 0.067156068 0.871367598
ATOMIC_POSITIONS (alat)
As 0.1885343513 0.2287525073 0.1641067412
As -0.1885343513 -0.2287525073 -0.1641067412
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 = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.60E-09, avg # of iterations = 4.0
total cpu time spent up to now is 1.5 secs
total energy = -25.33295256 Ry
estimated scf accuracy < 0.00000083 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.31E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.5 secs
total energy = -25.33295257 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.11E-10, 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 ( 323 PWs) bands (ev):
-10.6991 -3.8485 -0.6838 -0.4991 -0.2641 4.7228 4.8955 6.5381
7.6949
the Fermi energy is 3.4365 ev
! total energy = -25.33295257 Ry
estimated scf accuracy < 3.3E-10 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.33295257 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -6.58255210 Ry
hartree contribution = 6.12640172 Ry
xc contribution = -6.15014643 Ry
ewald contribution = -18.72665577 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00037013 0.00056199 -0.00008125
atom 2 type 1 force = -0.00037013 -0.00056199 0.00008125
Total force = 0.000959 Total SCF correction = 0.000017
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 0.08
-0.00000206 -0.00000194 0.00000027 -0.30 -0.29 0.04
-0.00000194 -0.00000042 -0.00000223 -0.29 -0.06 -0.33
0.00000027 -0.00000223 0.00000419 0.04 -0.33 0.62
Energy error = 6.3E-06 Ry
Gradient error = 5.6E-04 Ry/Bohr
Cell gradient error = 6.2E-01 kbar
number of scf cycles = 36
number of bfgs steps = 35
enthalpy old = -25.3329462815 Ry
enthalpy new = -25.3329525726 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0134576994 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 502.77737 a.u.^3 ( 74.50392 Ang^3 )
density = 3.33873 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.280300527 -0.324667124 -0.219077771
0.382656974 0.848090743 -0.212969614
0.371552306 0.066007775 0.873465917
ATOMIC_POSITIONS (alat)
As 0.1884614970 0.2283830332 0.1651016820
As -0.1884614970 -0.2283830332 -0.1651016820
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 = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.62E-08, avg # of iterations = 4.0
total cpu time spent up to now is 1.5 secs
total energy = -25.33295737 Ry
estimated scf accuracy < 0.00000168 Ry
iteration # 2 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 1.5 secs
total energy = -25.33295738 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.06E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
total energy = -25.33295739 Ry
estimated scf accuracy < 1.7E-09 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.66E-11, avg # of iterations = 5.0
total cpu time spent up to now is 1.5 secs
total energy = -25.33295739 Ry
estimated scf accuracy < 1.1E-09 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.13E-11, 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 ( 323 PWs) bands (ev):
-10.6980 -3.8481 -0.6824 -0.4853 -0.2771 4.7241 4.8963 6.5378
7.7004
the Fermi energy is 3.4409 ev
! total energy = -25.33295739 Ry
estimated scf accuracy < 2.8E-10 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.33295739 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -6.57653756 Ry
hartree contribution = 6.12362795 Ry
xc contribution = -6.15007913 Ry
ewald contribution = -18.72996865 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00012699 0.00024118 -0.00001765
atom 2 type 1 force = -0.00012699 -0.00024118 0.00001765
Total force = 0.000386 Total SCF correction = 0.000004
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 0.05
-0.00000062 0.00000047 -0.00000094 -0.09 0.07 -0.14
0.00000047 -0.00000094 0.00000012 0.07 -0.14 0.02
-0.00000094 0.00000012 0.00000261 -0.14 0.02 0.38
Energy error = 4.8E-06 Ry
Gradient error = 2.4E-04 Ry/Bohr
Cell gradient error = 3.8E-01 kbar
bfgs converged in 37 scf cycles and 36 bfgs steps
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr, cell < 5.0E-01 kbar)
End of BFGS Geometry Optimization
Final enthalpy = -25.3329573924 Ry
File ./pwscf.bfgs deleted, as requested
Begin final coordinates
new unit-cell volume = 502.77737 a.u.^3 ( 74.50392 Ang^3 )
density = 3.33873 g/cm^3
CELL_PARAMETERS (alat= 7.55890450)
1.280300527 -0.324667124 -0.219077771
0.382656974 0.848090743 -0.212969614
0.371552306 0.066007775 0.873465917
ATOMIC_POSITIONS (alat)
As 0.1884614970 0.2283830332 0.1651016820
As -0.1884614970 -0.2283830332 -0.1651016820
End final coordinates
Writing config-only to output data dir ./pwscf.save/
Final scf calculation at the relaxed structure.
The G-vectors are recalculated for the final unit cell
Results may differ from those at the preceding step.
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 141 141 34 2120 2120 260
Max 144 144 36 2122 2122 263
Sum 569 569 139 8485 8485 1045
Using Slab Decomposition
bravais-lattice index = 14
lattice parameter (alat) = 7.5589 a.u.
unit-cell volume = 502.7774 (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-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
press convergence thresh. = 5.0E-01
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
celldm(1)= 7.558904 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) = ( 1.280301 -0.324667 -0.219078 )
a(2) = ( 0.382657 0.848091 -0.212970 )
a(3) = ( 0.371552 0.066008 0.873466 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.648416 -0.355089 -0.248987 )
b(2) = ( 0.231182 1.030559 -0.176219 )
b(3) = ( 0.218999 0.162211 1.039449 )
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)
2 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.1884615 0.2283830 0.1651017 )
2 As tau( 2) = ( -0.1884615 -0.2283830 -0.1651017 )
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: 4243 G-vectors FFT dimensions: ( 36, 24, 24)
Estimated max dynamical RAM per process > 1.05 MB
Estimated total dynamical RAM > 4.22 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 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 = 13.0
total cpu time spent up to now is 1.6 secs
total energy = -25.38716270 Ry
estimated scf accuracy < 0.03599772 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.60E-04, avg # of iterations = 1.0
total cpu time spent up to now is 1.6 secs
total energy = -25.39018724 Ry
estimated scf accuracy < 0.00150357 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.50E-05, avg # of iterations = 2.0
total cpu time spent up to now is 1.6 secs
total energy = -25.39038100 Ry
estimated scf accuracy < 0.00006521 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.52E-07, avg # of iterations = 3.0
total cpu time spent up to now is 1.6 secs
total energy = -25.39039742 Ry
estimated scf accuracy < 0.00000100 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.96E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1.6 secs
total energy = -25.39039754 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.43E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.6 secs
total energy = -25.39039755 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.12E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.6 secs
total energy = -25.39039755 Ry
estimated scf accuracy < 1.7E-09 Ry
iteration # 8 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.72E-11, 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 ( 523 PWs) bands (ev):
-10.7649 -3.9479 -0.7266 -0.5002 -0.2672 4.6838 4.8753 6.5480
7.7191
the Fermi energy is 3.4383 ev
! total energy = -25.39039755 Ry
estimated scf accuracy < 1.7E-10 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.39039755 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -6.65404583 Ry
hartree contribution = 6.15311950 Ry
xc contribution = -6.16011712 Ry
ewald contribution = -18.72935409 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00012503 0.00021049 0.00000599
atom 2 type 1 force = -0.00012503 -0.00021049 -0.00000599
Total force = 0.000346 Total SCF correction = 0.000003
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 43.19
0.00035703 -0.00024110 -0.00017171 52.52 -35.47 -25.26
-0.00024110 0.00026215 -0.00000654 -35.47 38.56 -0.96
-0.00017171 -0.00000654 0.00026162 -25.26 -0.96 38.49
Writing all to output data dir ./pwscf.save/
init_run : 0.04s CPU 0.06s WALL ( 2 calls)
electrons : 0.67s CPU 0.72s WALL ( 38 calls)
update_pot : 0.14s CPU 0.15s WALL ( 36 calls)
forces : 0.15s CPU 0.16s WALL ( 38 calls)
stress : 0.20s CPU 0.20s WALL ( 38 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 2 calls)
potinit : 0.00s CPU 0.00s WALL ( 2 calls)
hinit0 : 0.04s CPU 0.05s WALL ( 2 calls)
Called by electrons:
c_bands : 0.43s CPU 0.47s WALL ( 209 calls)
sum_band : 0.10s CPU 0.11s WALL ( 209 calls)
v_of_rho : 0.09s CPU 0.09s WALL ( 238 calls)
mix_rho : 0.03s CPU 0.03s WALL ( 209 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 420 calls)
init_us_2:cp : 0.01s CPU 0.01s WALL ( 420 calls)
regterg : 0.42s CPU 0.45s WALL ( 209 calls)
Called by *egterg:
rdiaghg : 0.07s CPU 0.07s WALL ( 820 calls)
h_psi : 0.30s CPU 0.33s WALL ( 867 calls)
g_psi : 0.00s CPU 0.00s WALL ( 656 calls)
Called by h_psi:
h_psi:calbec : 0.01s CPU 0.01s WALL ( 867 calls)
vloc_psi : 0.28s CPU 0.30s WALL ( 867 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 867 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 1057 calls)
fft : 0.08s CPU 0.11s WALL ( 911 calls)
ffts : 0.02s CPU 0.02s WALL ( 209 calls)
fftw : 0.29s CPU 0.32s WALL ( 7367 calls)
Parallel routines
PWSCF : 1.46s CPU 1.63s WALL
This run was terminated on: 10:25: 9 3Jun2023
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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