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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:20: 0
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);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Serial version
Reading input from vc-relax4.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 349 349 121 4159 4159 833
bravais-lattice index = 0
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 245.3705 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 9
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
convergence threshold = 1.0E-07
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
nstep = 50
celldm(1)= 7.010336 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.580130 0.000000 0.814524 )
a(2) = ( -0.290065 0.502407 0.814524 )
a(3) = ( -0.290065 -0.502407 0.814524 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.149169 0.000000 0.409237 )
b(2) = ( -0.574584 0.995209 0.409237 )
b(3) = ( -0.574584 -0.995209 0.409237 )
PseudoPot. # 1 for As read from file:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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)
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.0000001 0.0000000 0.7086605 )
2 As tau( 2) = ( -0.0000001 0.0000000 -0.7086605 )
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.1534638), wk = 0.0625000
k( 2) = ( -0.1436461 -0.2488023 0.2557731), wk = 0.1875000
k( 3) = ( 0.2872922 0.4976046 -0.0511547), wk = 0.1875000
k( 4) = ( 0.1436461 0.2488023 0.0511546), wk = 0.1875000
k( 5) = ( -0.2872922 0.0000000 0.3580823), wk = 0.1875000
k( 6) = ( 0.1436461 0.7464070 0.0511546), wk = 0.3750000
k( 7) = ( 0.0000000 0.4976046 0.1534638), wk = 0.3750000
k( 8) = ( 0.5745844 0.0000000 -0.2557731), wk = 0.1875000
k( 9) = ( 0.0000000 0.0000000 0.4603915), wk = 0.0625000
k( 10) = ( 0.4309383 0.7464070 0.1534638), wk = 0.1875000
Dense grid: 4159 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 4.31 MB
Initial potential from superposition of free atoms
starting charge 9.99960, renormalised to 10.00000
Starting wfc are 8 randomized atomic wfcs + 1 random wfc
total cpu time spent up to now is 0.2 secs
per-process dynamical memory: 3.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.54E-04, avg # of iterations = 1.5
total cpu time spent up to now is 0.6 secs
total energy = -25.43995304 Ry
Harris-Foulkes estimate = -25.44370905 Ry
estimated scf accuracy < 0.01555592 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.56E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
total energy = -25.44007840 Ry
Harris-Foulkes estimate = -25.44026102 Ry
estimated scf accuracy < 0.00088841 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.88E-06, avg # of iterations = 2.3
total cpu time spent up to now is 0.8 secs
total energy = -25.44011434 Ry
Harris-Foulkes estimate = -25.44011580 Ry
estimated scf accuracy < 0.00000523 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.23E-08, avg # of iterations = 3.1
total cpu time spent up to now is 1.0 secs
total energy = -25.44012214 Ry
Harris-Foulkes estimate = -25.44012246 Ry
estimated scf accuracy < 0.00000069 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.94E-09, avg # of iterations = 1.4
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1535 ( 531 PWs) bands (ev):
-6.9960 4.5196 5.9667 5.9667 8.4360 11.0403 11.7601 11.7601
16.5645
k =-0.1436-0.2488 0.2558 ( 522 PWs) bands (ev):
-5.9250 0.3917 5.3512 5.6501 9.2996 10.5303 11.7005 13.5632
15.7167
k = 0.2873 0.4976-0.0512 ( 520 PWs) bands (ev):
-4.3490 -2.4704 4.7883 6.1554 7.8796 10.8149 12.5849 13.8261
17.7262
k = 0.1436 0.2488 0.0512 ( 525 PWs) bands (ev):
-6.3695 1.3043 4.9860 7.1720 8.5435 10.8049 12.4702 13.9612
15.3511
k =-0.2873 0.0000 0.3581 ( 519 PWs) bands (ev):
-5.5427 1.1264 3.5658 4.2978 7.5159 10.4217 13.7076 13.7746
16.9045
k = 0.1436 0.7464 0.0512 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3270 4.2466 8.0539 11.6204 13.3234 15.7202
17.3489
k = 0.0000 0.4976 0.1535 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304
16.0962
k = 0.5746 0.0000-0.2558 ( 510 PWs) bands (ev):
-4.0542 -1.5061 3.7084 3.7296 6.0243 10.0593 15.9112 17.7151
18.4776
k = 0.0000 0.0000 0.4604 ( 522 PWs) bands (ev):
-5.8586 0.8361 5.8840 5.8840 7.4114 10.0627 10.0627 12.1191
17.3944
k = 0.4309 0.7464 0.1535 ( 520 PWs) bands (ev):
-4.8492 -0.0498 2.4338 4.7831 7.5088 11.6828 12.0642 14.4760
17.7700
the Fermi energy is 10.0033 ev
! total energy = -25.44012222 Ry
Harris-Foulkes estimate = -25.44012223 Ry
estimated scf accuracy < 0.00000002 Ry
The total energy is the sum of the following terms:
one-electron contribution = 7.72810355 Ry
hartree contribution = 1.22165969 Ry
xc contribution = -6.50440122 Ry
ewald contribution = -27.88552965 Ry
smearing contrib. (-TS) = 0.00004540 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 -0.12659777
atom 2 type 1 force = 0.00000000 0.00000000 0.12659777
Total force = 0.179036 Total SCF correction = 0.000024
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 217.52
0.00172374 0.00000000 -0.00000000 253.57 0.00 -0.00
0.00000000 0.00172374 0.00000000 0.00 253.57 0.00
-0.00000000 0.00000000 0.00098853 -0.00 0.00 145.42
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
enthalpy new = -24.6061248137 Ry
new trust radius = 0.1887860850 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 211.67521 a.u.^3 ( 31.36703 Ang^3 )
density = 7.93026 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.555833834 0.000000000 0.765441019
-0.277916743 0.481366175 0.765441024
-0.277916743 -0.481366175 0.765441024
ATOMIC_POSITIONS (crystal)
As 0.282619706 0.282619701 0.282619701
As -0.282619706 -0.282619701 -0.282619701
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 8.40823, renormalised to 10.00000
total cpu time spent up to now is 1.5 secs
per-process dynamical memory: 3.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.1
total cpu time spent up to now is 1.8 secs
total energy = -25.38370667 Ry
Harris-Foulkes estimate = -24.32076633 Ry
estimated scf accuracy < 0.02064018 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.06E-04, avg # of iterations = 2.6
total cpu time spent up to now is 2.0 secs
total energy = -25.40138519 Ry
Harris-Foulkes estimate = -25.40441072 Ry
estimated scf accuracy < 0.00628332 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.28E-05, avg # of iterations = 1.1
total cpu time spent up to now is 2.1 secs
total energy = -25.40159307 Ry
Harris-Foulkes estimate = -25.40189699 Ry
estimated scf accuracy < 0.00065384 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.54E-06, avg # of iterations = 2.0
total cpu time spent up to now is 2.3 secs
total energy = -25.40163612 Ry
Harris-Foulkes estimate = -25.40166440 Ry
estimated scf accuracy < 0.00005044 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.04E-07, avg # of iterations = 2.8
total cpu time spent up to now is 2.4 secs
total energy = -25.40166079 Ry
Harris-Foulkes estimate = -25.40166153 Ry
estimated scf accuracy < 0.00000331 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.31E-08, avg # of iterations = 1.3
total cpu time spent up to now is 2.6 secs
total energy = -25.40165994 Ry
Harris-Foulkes estimate = -25.40166086 Ry
estimated scf accuracy < 0.00000165 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.65E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1633 ( 531 PWs) bands (ev):
-5.9367 7.0817 8.2032 8.2032 11.2582 13.8350 14.3550 14.3550
18.4339
k =-0.1499-0.2597 0.2722 ( 522 PWs) bands (ev):
-4.6714 2.2296 7.2109 8.1029 11.9028 13.1331 13.4310 16.5292
18.1830
k = 0.2998 0.5194-0.0544 ( 520 PWs) bands (ev):
-2.8547 -0.9760 6.9923 7.9650 10.0196 13.7451 14.3129 16.3159
20.8095
k = 0.1499 0.2597 0.0544 ( 525 PWs) bands (ev):
-5.2654 3.5949 7.0489 9.3439 10.6444 13.7211 15.1491 16.5920
18.0163
k =-0.2998 0.0000 0.3810 ( 519 PWs) bands (ev):
-4.1322 3.3399 5.1342 6.0876 9.0188 12.9443 16.5259 17.0166
19.1509
k = 0.1499 0.7790 0.0544 ( 510 PWs) bands (ev):
-2.0535 -0.0681 3.6590 5.6372 10.0896 14.2403 15.7481 18.9065
20.2716
k = 0.0000 0.5194 0.1633 ( 521 PWs) bands (ev):
-3.3504 0.4109 4.7586 8.2224 10.1013 14.6107 15.9234 16.2643
18.6227
k = 0.5997 0.0000-0.2722 ( 510 PWs) bands (ev):
-2.4288 0.5228 4.8732 5.4349 7.5396 12.5225 18.7270 20.6442
21.7479
k = 0.0000 0.0000 0.4899 ( 522 PWs) bands (ev):
-4.3331 1.9783 8.1315 8.1315 10.5523 11.9553 11.9553 14.3778
20.4089
k = 0.4498 0.7790 0.1633 ( 520 PWs) bands (ev):
-3.0367 1.3418 3.7838 6.7673 9.3545 14.2226 14.7924 17.7408
20.1087
the Fermi energy is 11.9332 ev
! total energy = -25.40166017 Ry
Harris-Foulkes estimate = -25.40166018 Ry
estimated scf accuracy < 3.5E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 9.92264769 Ry
hartree contribution = 0.89911181 Ry
xc contribution = -6.68612417 Ry
ewald contribution = -29.53716795 Ry
smearing contrib. (-TS) = -0.00012755 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 -0.00000000 -0.13944956
atom 2 type 1 force = 0.00000000 0.00000000 0.13944956
Total force = 0.197211 Total SCF correction = 0.000043
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 444.96
0.00333265 0.00000000 -0.00000000 490.25 0.00 -0.00
0.00000000 0.00333265 0.00000000 0.00 490.25 0.00
-0.00000000 0.00000000 0.00240899 -0.00 0.00 354.37
number of scf cycles = 2
number of bfgs steps = 1
enthalpy old = -24.6061248137 Ry
enthalpy new = -24.6821906498 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.3019728046 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 183.03324 a.u.^3 ( 27.12273 Ang^3 )
density = 9.17123 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.539853984 0.000000000 0.701631417
-0.269926854 0.467527219 0.701631444
-0.269926854 -0.467527219 0.701631444
ATOMIC_POSITIONS (crystal)
As 0.263861305 0.263861288 0.263861288
As -0.263861305 -0.263861288 -0.263861288
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 8.43521, renormalised to 10.00000
total cpu time spent up to now is 3.1 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.1
total cpu time spent up to now is 3.4 secs
total energy = -25.34462710 Ry
Harris-Foulkes estimate = -24.15521729 Ry
estimated scf accuracy < 0.01769026 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.77E-04, avg # of iterations = 2.1
total cpu time spent up to now is 3.6 secs
total energy = -25.35392007 Ry
Harris-Foulkes estimate = -25.35521166 Ry
estimated scf accuracy < 0.00290892 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.91E-05, avg # of iterations = 1.1
total cpu time spent up to now is 3.7 secs
total energy = -25.35400719 Ry
Harris-Foulkes estimate = -25.35412857 Ry
estimated scf accuracy < 0.00027641 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.76E-06, avg # of iterations = 2.1
total cpu time spent up to now is 3.9 secs
total energy = -25.35404740 Ry
Harris-Foulkes estimate = -25.35405429 Ry
estimated scf accuracy < 0.00001379 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.38E-07, avg # of iterations = 1.7
total cpu time spent up to now is 4.0 secs
total energy = -25.35404840 Ry
Harris-Foulkes estimate = -25.35404882 Ry
estimated scf accuracy < 0.00000073 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.33E-09, avg # of iterations = 2.5
total cpu time spent up to now is 4.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1782 ( 531 PWs) bands (ev):
-4.6205 9.9126 10.7890 10.7890 14.3254 17.6816 17.6816 17.9911
19.7716
k =-0.1544-0.2674 0.2969 ( 522 PWs) bands (ev):
-3.1157 4.1034 9.8092 11.8603 14.1839 14.3307 16.3499 19.7370
21.1375
k = 0.3087 0.5347-0.0594 ( 520 PWs) bands (ev):
-1.0934 0.6900 9.9550 10.4615 11.9453 15.7402 17.5257 19.6590
24.8247
k = 0.1544 0.2674 0.0594 ( 525 PWs) bands (ev):
-3.9458 6.2430 9.4929 11.3902 13.3914 17.6838 18.5316 19.3202
20.5552
k =-0.3087 0.0000 0.4157 ( 519 PWs) bands (ev):
-2.3094 5.6935 7.7049 8.0169 9.9729 16.1618 19.4720 20.3831
20.8735
k = 0.1544 0.8021 0.0594 ( 510 PWs) bands (ev):
0.3805 1.7730 5.1132 7.3127 12.5986 16.6469 18.2783 23.1595
23.6093
k = 0.0000 0.5347 0.1782 ( 521 PWs) bands (ev):
-1.7598 2.5260 7.2643 9.5065 13.4608 16.6331 19.1892 19.8717
21.3138
k = 0.6175 0.0000-0.2969 ( 510 PWs) bands (ev):
-0.4673 3.6384 5.4660 7.3446 9.0994 15.9645 21.7300 22.8442
25.5616
k = 0.0000 0.0000 0.5345 ( 522 PWs) bands (ev):
-2.1711 3.2605 10.8670 10.8670 13.5264 13.5264 13.8805 15.9384
24.4486
k = 0.4631 0.8021 0.1782 ( 520 PWs) bands (ev):
-0.1117 2.1284 5.6222 9.0777 10.9316 16.1662 18.1827 21.5569
22.8826
the Fermi energy is 14.1988 ev
! total energy = -25.35404859 Ry
Harris-Foulkes estimate = -25.35404860 Ry
estimated scf accuracy < 6.1E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 12.37614057 Ry
hartree contribution = 0.55960979 Ry
xc contribution = -6.86700410 Ry
ewald contribution = -31.42270908 Ry
smearing contrib. (-TS) = -0.00008578 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.06408392
atom 2 type 1 force = 0.00000000 0.00000000 0.06408392
Total force = 0.090628 Total SCF correction = 0.000068
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 681.16
0.00460007 0.00000000 -0.00000000 676.69 0.00 -0.00
0.00000000 0.00460007 0.00000000 0.00 676.69 0.00
-0.00000000 0.00000000 0.00469112 -0.00 0.00 690.09
number of scf cycles = 3
number of bfgs steps = 2
enthalpy old = -24.6821906498 Ry
enthalpy new = -24.7319311401 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0715331011 bohr
new conv_thr = 0.0000000641 Ry
new unit-cell volume = 190.16871 a.u.^3 ( 28.18010 Ang^3 )
density = 8.82711 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.546565452 0.000000000 0.711191207
-0.273282598 0.473339520 0.711191243
-0.273282598 -0.473339520 0.711191243
ATOMIC_POSITIONS (crystal)
As 0.259013583 0.259013562 0.259013562
As -0.259013583 -0.259013562 -0.259013562
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.37520, renormalised to 10.00000
total cpu time spent up to now is 4.6 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.6
total cpu time spent up to now is 4.9 secs
total energy = -25.38978062 Ry
Harris-Foulkes estimate = -25.68123756 Ry
estimated scf accuracy < 0.00086564 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.66E-06, avg # of iterations = 2.0
total cpu time spent up to now is 5.0 secs
total energy = -25.39023431 Ry
Harris-Foulkes estimate = -25.39031697 Ry
estimated scf accuracy < 0.00017477 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.75E-06, avg # of iterations = 1.1
total cpu time spent up to now is 5.1 secs
total energy = -25.39024960 Ry
Harris-Foulkes estimate = -25.39025656 Ry
estimated scf accuracy < 0.00001723 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.72E-07, avg # of iterations = 1.2
total cpu time spent up to now is 5.3 secs
total energy = -25.39025124 Ry
Harris-Foulkes estimate = -25.39025158 Ry
estimated scf accuracy < 0.00000076 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.63E-09, avg # of iterations = 3.0
total cpu time spent up to now is 5.4 secs
total energy = -25.39025163 Ry
Harris-Foulkes estimate = -25.39025166 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.92E-10, avg # of iterations = 1.0
total cpu time spent up to now is 5.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1758 ( 531 PWs) bands (ev):
-4.8198 9.0293 10.2830 10.2830 13.3627 17.0775 17.0775 17.4618
18.9632
k =-0.1525-0.2641 0.2929 ( 522 PWs) bands (ev):
-3.3507 3.6000 9.2268 11.6229 13.1494 13.5911 15.4243 19.1739
20.0847
k = 0.3049 0.5282-0.0586 ( 520 PWs) bands (ev):
-1.3712 0.3037 9.5724 9.9078 11.2118 14.8603 16.7332 18.6006
23.9921
k = 0.1525 0.2641 0.0586 ( 525 PWs) bands (ev):
-4.1630 5.6772 9.0495 10.6816 12.7384 16.7394 17.9220 18.4116
19.3749
k =-0.3049 0.0000 0.4101 ( 519 PWs) bands (ev):
-2.5650 4.9815 7.4063 7.6119 9.1986 15.7760 18.6847 19.3937
19.7776
k = 0.1525 0.7922 0.0586 ( 510 PWs) bands (ev):
0.0485 1.3379 4.7638 6.7971 11.8955 15.8351 17.7093 22.2404
22.5660
k = 0.0000 0.5282 0.1758 ( 521 PWs) bands (ev):
-2.0359 2.0865 6.9289 8.8408 12.8263 15.6358 18.5853 18.9898
20.3177
k = 0.6099 0.0000-0.2929 ( 510 PWs) bands (ev):
-0.8097 3.4110 4.7274 6.9658 8.4735 15.5451 20.7289 21.5690
24.3833
k = 0.0000 0.0000 0.5273 ( 522 PWs) bands (ev):
-2.4035 2.6568 10.4489 10.4489 12.8312 12.8312 13.2317 14.9817
23.5667
k = 0.4574 0.7922 0.1758 ( 520 PWs) bands (ev):
-0.3055 1.4323 5.3212 8.6726 10.2600 15.3862 17.3843 20.6460
22.2409
the Fermi energy is 13.1969 ev
! total energy = -25.39025163 Ry
Harris-Foulkes estimate = -25.39025163 Ry
estimated scf accuracy < 8.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.89669985 Ry
hartree contribution = 0.57917961 Ry
xc contribution = -6.79963525 Ry
ewald contribution = -31.06647876 Ry
smearing contrib. (-TS) = -0.00001707 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.04260571
atom 2 type 1 force = 0.00000000 0.00000000 0.04260571
Total force = 0.060254 Total SCF correction = 0.000016
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 525.83
0.00339000 -0.00000000 -0.00000000 498.69 -0.00 -0.00
0.00000000 0.00339000 -0.00000000 0.00 498.69 -0.00
-0.00000000 0.00000000 0.00394347 -0.00 0.00 580.10
number of scf cycles = 4
number of bfgs steps = 3
enthalpy old = -24.7319311401 Ry
enthalpy new = -24.7438811986 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.1595170423 bohr
new conv_thr = 0.0000000426 Ry
new unit-cell volume = 191.30781 a.u.^3 ( 28.34889 Ang^3 )
density = 8.77455 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.545422573 0.000000000 0.718452599
-0.272711183 0.472349757 0.718452650
-0.272711183 -0.472349757 0.718452650
ATOMIC_POSITIONS (crystal)
As 0.248348594 0.248348567 0.248348567
As -0.248348594 -0.248348567 -0.248348567
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.05954, renormalised to 10.00000
total cpu time spent up to now is 6.0 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 8.2
total cpu time spent up to now is 6.3 secs
total energy = -25.40060177 Ry
Harris-Foulkes estimate = -25.44671222 Ry
estimated scf accuracy < 0.00124011 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.24E-05, avg # of iterations = 1.0
total cpu time spent up to now is 6.4 secs
total energy = -25.40060421 Ry
Harris-Foulkes estimate = -25.40061787 Ry
estimated scf accuracy < 0.00009339 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.34E-07, avg # of iterations = 1.0
total cpu time spent up to now is 6.5 secs
total energy = -25.40060605 Ry
Harris-Foulkes estimate = -25.40060604 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.70E-10, avg # of iterations = 4.0
total cpu time spent up to now is 6.7 secs
total energy = -25.40060672 Ry
Harris-Foulkes estimate = -25.40060673 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.70E-10, avg # of iterations = 1.0
total cpu time spent up to now is 6.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1740 ( 531 PWs) bands (ev):
-4.8323 8.7450 10.3299 10.3299 13.2295 17.0744 17.0744 17.7063
18.7930
k =-0.1528-0.2646 0.2900 ( 522 PWs) bands (ev):
-3.3645 3.5628 9.0023 12.1614 12.4602 13.5133 15.3424 19.3063
19.7034
k = 0.3056 0.5293-0.0580 ( 520 PWs) bands (ev):
-1.3483 0.2511 9.6430 9.7335 11.0817 14.5825 16.6495 18.1914
23.6342
k = 0.1528 0.2646 0.0580 ( 525 PWs) bands (ev):
-4.1680 5.6533 9.0896 10.4995 12.5979 16.5035 18.1060 18.1527
18.7736
k =-0.3056 0.0000 0.4060 ( 519 PWs) bands (ev):
-2.5861 4.7703 7.5474 7.6656 8.8881 15.8381 18.6425 19.3133
19.6537
k = 0.1528 0.7939 0.0580 ( 510 PWs) bands (ev):
0.0518 1.3039 4.7332 6.6123 11.7686 15.7585 17.7044 22.0343
22.5982
k = 0.0000 0.5293 0.1740 ( 521 PWs) bands (ev):
-2.0359 2.0711 6.9582 8.6040 12.7322 15.2386 18.4923 18.9894
20.1208
k = 0.6111 0.0000-0.2900 ( 510 PWs) bands (ev):
-0.8224 3.6601 4.2749 7.0146 8.3186 15.4954 20.5134 21.2593
24.2156
k = 0.0000 0.0000 0.5220 ( 522 PWs) bands (ev):
-2.4222 2.3798 10.5756 10.5756 12.7333 12.7333 13.4269 14.8283
23.4466
k = 0.4584 0.7939 0.1740 ( 520 PWs) bands (ev):
-0.1908 1.0657 5.3558 8.7323 10.2023 15.3102 17.4874 20.5948
22.2516
the Fermi energy is 12.7897 ev
! total energy = -25.40060672 Ry
Harris-Foulkes estimate = -25.40060672 Ry
estimated scf accuracy < 0.00000001 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.84274296 Ry
hartree contribution = 0.57430078 Ry
xc contribution = -6.78686844 Ry
ewald contribution = -31.03085500 Ry
smearing contrib. (-TS) = 0.00007299 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00724301
atom 2 type 1 force = -0.00000000 0.00000000 -0.00724301
Total force = 0.010243 Total SCF correction = 0.000021
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 494.44
0.00317558 -0.00000000 -0.00000000 467.14 -0.00 -0.00
0.00000000 0.00317558 0.00000000 0.00 467.14 0.00
-0.00000000 0.00000000 0.00373220 -0.00 0.00 549.02
number of scf cycles = 5
number of bfgs steps = 4
enthalpy old = -24.7438811986 Ry
enthalpy new = -24.7503645951 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0303454225 bohr
new conv_thr = 0.0000000072 Ry
new unit-cell volume = 192.20705 a.u.^3 ( 28.48215 Ang^3 )
density = 8.73350 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.543728797 0.000000000 0.726333847
-0.271864296 0.470882903 0.726333898
-0.271864296 -0.470882903 0.726333898
ATOMIC_POSITIONS (crystal)
As 0.249489770 0.249489744 0.249489744
As -0.249489770 -0.249489744 -0.249489744
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.04678, renormalised to 10.00000
total cpu time spent up to now is 7.3 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.2
total cpu time spent up to now is 7.5 secs
total energy = -25.40470684 Ry
Harris-Foulkes estimate = -25.44069097 Ry
estimated scf accuracy < 0.00001906 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.91E-07, avg # of iterations = 2.0
total cpu time spent up to now is 7.7 secs
total energy = -25.40471158 Ry
Harris-Foulkes estimate = -25.40471221 Ry
estimated scf accuracy < 0.00000236 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.36E-08, avg # of iterations = 1.1
total cpu time spent up to now is 7.8 secs
total energy = -25.40471165 Ry
Harris-Foulkes estimate = -25.40471166 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.40E-10, avg # of iterations = 2.2
total cpu time spent up to now is 7.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1721 ( 531 PWs) bands (ev):
-4.8684 8.5218 10.3471 10.3471 13.1538 16.9881 16.9881 17.6923
18.7833
k =-0.1533-0.2655 0.2868 ( 522 PWs) bands (ev):
-3.4069 3.5408 8.7825 12.2042 12.3208 13.4821 15.2822 19.3381
19.4614
k = 0.3065 0.5309-0.0574 ( 520 PWs) bands (ev):
-1.3612 0.2051 9.5378 9.6195 11.0434 14.4602 16.5245 17.8732
23.2228
k = 0.1533 0.2655 0.0574 ( 525 PWs) bands (ev):
-4.1937 5.6149 9.0944 10.3726 12.4652 16.3434 17.8815 17.9764
18.6180
k =-0.3065 0.0000 0.4016 ( 519 PWs) bands (ev):
-2.6456 4.6118 7.5214 7.7041 8.8034 15.7623 18.6183 19.3228
19.6757
k = 0.1533 0.7964 0.0574 ( 510 PWs) bands (ev):
-0.0156 1.2829 4.7084 6.4701 11.6582 15.7371 17.6956 21.8549
22.5381
k = 0.0000 0.5309 0.1721 ( 521 PWs) bands (ev):
-2.0589 2.0442 6.8979 8.4938 12.5607 15.0159 18.3718 18.9588
20.0346
k = 0.6131 0.0000-0.2868 ( 510 PWs) bands (ev):
-0.8624 3.5819 4.1804 7.0437 8.2275 15.3333 20.3662 21.1607
24.0839
k = 0.0000 0.0000 0.5163 ( 522 PWs) bands (ev):
-2.5081 2.1955 10.6186 10.6186 12.7373 12.7373 13.5006 14.8818
23.2834
k = 0.4598 0.7964 0.1721 ( 520 PWs) bands (ev):
-0.2908 0.9360 5.3488 8.7523 10.2179 15.3101 17.5576 20.5942
22.0236
the Fermi energy is 12.7946 ev
! total energy = -25.40471166 Ry
Harris-Foulkes estimate = -25.40471166 Ry
estimated scf accuracy < 2.8E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.77377374 Ry
hartree contribution = 0.58046190 Ry
xc contribution = -6.77983684 Ry
ewald contribution = -30.97912861 Ry
smearing contrib. (-TS) = 0.00001815 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 -0.00000000 0.00217846
atom 2 type 1 force = -0.00000000 0.00000000 -0.00217846
Total force = 0.003081 Total SCF correction = 0.000004
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 480.35
0.00311301 0.00000000 -0.00000000 457.94 0.00 -0.00
0.00000000 0.00311301 0.00000000 0.00 457.94 0.00
-0.00000000 0.00000000 0.00356997 -0.00 0.00 525.16
number of scf cycles = 6
number of bfgs steps = 5
enthalpy old = -24.7503645951 Ry
enthalpy new = -24.7514130786 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0451299230 bohr
new conv_thr = 0.0000000022 Ry
new unit-cell volume = 192.30794 a.u.^3 ( 28.49710 Ang^3 )
density = 8.72892 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.539498736 0.000000000 0.738155717
-0.269749272 0.467219562 0.738155770
-0.269749272 -0.467219562 0.738155770
ATOMIC_POSITIONS (crystal)
As 0.250230244 0.250230218 0.250230218
As -0.250230244 -0.250230218 -0.250230218
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.00525, renormalised to 10.00000
total cpu time spent up to now is 8.3 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.2
total cpu time spent up to now is 8.6 secs
total energy = -25.40615028 Ry
Harris-Foulkes estimate = -25.41017949 Ry
estimated scf accuracy < 0.00001076 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.08E-07, avg # of iterations = 1.0
total cpu time spent up to now is 8.7 secs
total energy = -25.40615049 Ry
Harris-Foulkes estimate = -25.40615045 Ry
estimated scf accuracy < 0.00000091 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.06E-09, avg # of iterations = 1.0
total cpu time spent up to now is 8.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1693 ( 531 PWs) bands (ev):
-4.8845 8.2744 10.4947 10.4947 13.2148 16.9902 16.9902 17.8216
18.9005
k =-0.1545-0.2675 0.2822 ( 522 PWs) bands (ev):
-3.4250 3.6024 8.5226 12.2806 12.3366 13.5717 15.3496 19.2306
19.5376
k = 0.3089 0.5351-0.0564 ( 520 PWs) bands (ev):
-1.3175 0.2074 9.3179 9.6824 11.1041 14.4010 16.4804 17.5058
22.6964
k = 0.1545 0.2675 0.0564 ( 525 PWs) bands (ev):
-4.1881 5.6729 9.2086 10.2617 12.3700 16.2290 17.5992 17.8446
18.5714
k =-0.3089 0.0000 0.3951 ( 519 PWs) bands (ev):
-2.6869 4.4588 7.5629 7.8634 8.7963 15.7402 18.7361 19.5191
19.9072
k = 0.1545 0.8026 0.0564 ( 510 PWs) bands (ev):
-0.0481 1.3360 4.7393 6.3245 11.5988 15.8452 17.8154 21.7161
22.6164
k = 0.0000 0.5351 0.1693 ( 521 PWs) bands (ev):
-2.0351 2.0940 6.8807 8.4199 12.3839 14.7946 18.3278 19.0670
20.0763
k = 0.6179 0.0000-0.2822 ( 510 PWs) bands (ev):
-0.8532 3.5335 4.1230 7.1823 8.1787 15.1753 20.2845 21.1800
24.0390
k = 0.0000 0.0000 0.5080 ( 522 PWs) bands (ev):
-2.5952 1.9839 10.8005 10.8005 12.8741 12.8741 13.7766 15.1431
23.1789
k = 0.4634 0.8026 0.1693 ( 520 PWs) bands (ev):
-0.3963 0.8217 5.4146 8.8845 10.3686 15.4528 17.8460 20.7223
21.8295
the Fermi energy is 12.9314 ev
! total energy = -25.40615051 Ry
Harris-Foulkes estimate = -25.40615051 Ry
estimated scf accuracy < 8.2E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.75888329 Ry
hartree contribution = 0.58344315 Ry
xc contribution = -6.77985140 Ry
ewald contribution = -30.96864367 Ry
smearing contrib. (-TS) = 0.00001812 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.00093854
atom 2 type 1 force = 0.00000000 -0.00000000 0.00093854
Total force = 0.001327 Total SCF correction = 0.000002
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 478.07
0.00316738 -0.00000000 -0.00000000 465.94 -0.00 -0.00
-0.00000000 0.00316738 0.00000000 -0.00 465.94 0.00
-0.00000000 0.00000000 0.00341472 -0.00 0.00 502.32
number of scf cycles = 7
number of bfgs steps = 6
enthalpy old = -24.7514130786 Ry
enthalpy new = -24.7525090096 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0451322681 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 191.31213 a.u.^3 ( 28.34953 Ang^3 )
density = 8.77435 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.533774669 0.000000000 0.750167473
-0.266887248 0.462262374 0.750167529
-0.266887248 -0.462262374 0.750167529
ATOMIC_POSITIONS (crystal)
As 0.250427008 0.250426982 0.250426982
As -0.250427008 -0.250426982 -0.250426982
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.94795, renormalised to 10.00000
total cpu time spent up to now is 9.3 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.52E-08, avg # of iterations = 1.0
total cpu time spent up to now is 9.6 secs
total energy = -25.40319975 Ry
Harris-Foulkes estimate = -25.36315409 Ry
estimated scf accuracy < 0.00000653 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.53E-08, avg # of iterations = 2.3
total cpu time spent up to now is 9.8 secs
total energy = -25.40320497 Ry
Harris-Foulkes estimate = -25.40320548 Ry
estimated scf accuracy < 0.00000197 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.97E-08, avg # of iterations = 1.5
total cpu time spent up to now is 9.9 secs
total energy = -25.40320497 Ry
Harris-Foulkes estimate = -25.40320503 Ry
estimated scf accuracy < 0.00000028 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.75E-09, avg # of iterations = 1.8
total cpu time spent up to now is 10.0 secs
total energy = -25.40320499 Ry
Harris-Foulkes estimate = -25.40320500 Ry
estimated scf accuracy < 7.1E-09 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.05E-11, avg # of iterations = 2.5
total cpu time spent up to now is 10.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1666 ( 531 PWs) bands (ev):
-4.8648 8.0791 10.7614 10.7614 13.4382 17.1183 17.1183 18.1032
18.8110
k =-0.1561-0.2704 0.2777 ( 522 PWs) bands (ev):
-3.3999 3.7480 8.3246 12.4254 12.5044 13.7855 15.5462 19.1058
19.8990
k = 0.3122 0.5408-0.0555 ( 520 PWs) bands (ev):
-1.2129 0.2756 9.1631 9.8428 11.2660 14.4495 16.5654 17.2214
22.2448
k = 0.1561 0.2704 0.0555 ( 525 PWs) bands (ev):
-4.1408 5.8389 9.4270 10.2041 12.3694 16.1906 17.3900 17.8302
18.6646
k =-0.3122 0.0000 0.3888 ( 519 PWs) bands (ev):
-2.6828 4.3672 7.6884 8.1219 8.8992 15.8104 18.9944 19.8753
20.3088
k = 0.1561 0.8112 0.0555 ( 510 PWs) bands (ev):
-0.0151 1.4671 4.8345 6.2378 11.6279 16.0704 18.0698 21.6664
22.6764
k = 0.0000 0.5408 0.1666 ( 521 PWs) bands (ev):
-1.9558 2.2290 6.9341 8.4242 12.2676 14.6625 18.4131 19.3123
20.2687
k = 0.6245 0.0000-0.2777 ( 510 PWs) bands (ev):
-0.7781 3.5648 4.1202 7.4133 8.2051 15.1057 20.3147 21.3265
24.0848
k = 0.0000 0.0000 0.4999 ( 522 PWs) bands (ev):
-2.6427 1.8223 11.0990 11.0990 13.1312 13.1312 14.2173 15.5656
23.1898
k = 0.4684 0.8112 0.1666 ( 520 PWs) bands (ev):
-0.4525 0.7648 5.5583 9.1166 10.6356 15.7228 18.3036 20.8722
21.8699
the Fermi energy is 13.1885 ev
! total energy = -25.40320499 Ry
Harris-Foulkes estimate = -25.40320499 Ry
estimated scf accuracy < 9.4E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.82566107 Ry
hartree contribution = 0.57945328 Ry
xc contribution = -6.78865716 Ry
ewald contribution = -31.01968031 Ry
smearing contrib. (-TS) = 0.00001812 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.00184042
atom 2 type 1 force = 0.00000000 0.00000000 0.00184042
Total force = 0.002603 Total SCF correction = 0.000002
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 491.79
0.00336290 -0.00000000 -0.00000000 494.70 -0.00 -0.00
-0.00000000 0.00336290 0.00000000 -0.00 494.70 0.00
-0.00000000 -0.00000000 0.00330352 -0.00 -0.00 485.96
number of scf cycles = 8
number of bfgs steps = 7
enthalpy old = -24.7525090096 Ry
enthalpy new = -24.7529481677 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0098897105 bohr
new conv_thr = 0.0000000018 Ry
new unit-cell volume = 190.99432 a.u.^3 ( 28.30244 Ang^3 )
density = 8.78895 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.534287031 0.000000000 0.747485585
-0.267143429 0.462706093 0.747485642
-0.267143429 -0.462706093 0.747485642
ATOMIC_POSITIONS (crystal)
As 0.250142892 0.250142866 0.250142866
As -0.250142892 -0.250142866 -0.250142866
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.98336, renormalised to 10.00000
total cpu time spent up to now is 10.6 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.64E-08, avg # of iterations = 1.4
total cpu time spent up to now is 10.9 secs
total energy = -25.40217353 Ry
Harris-Foulkes estimate = -25.38935431 Ry
estimated scf accuracy < 0.00000165 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.65E-08, avg # of iterations = 2.0
total cpu time spent up to now is 11.1 secs
total energy = -25.40217418 Ry
Harris-Foulkes estimate = -25.40217424 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 3 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 11.2 secs
total energy = -25.40217418 Ry
Harris-Foulkes estimate = -25.40217418 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.60E-10, avg # of iterations = 1.4
total cpu time spent up to now is 11.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1672 ( 531 PWs) bands (ev):
-4.8525 8.1616 10.7561 10.7561 13.4668 17.1473 17.1473 18.1149
18.8774
k =-0.1560-0.2701 0.2787 ( 522 PWs) bands (ev):
-3.3857 3.7597 8.3907 12.4669 12.4934 13.7962 15.5767 19.1863
19.8837
k = 0.3119 0.5403-0.0557 ( 520 PWs) bands (ev):
-1.2075 0.2904 9.2246 9.8511 11.2821 14.4864 16.6081 17.3273
22.3742
k = 0.1560 0.2701 0.0557 ( 525 PWs) bands (ev):
-4.1319 5.8526 9.4254 10.2578 12.4110 16.2650 17.4679 17.8849
18.7063
k =-0.3119 0.0000 0.3902 ( 519 PWs) bands (ev):
-2.6633 4.4236 7.6998 8.1100 8.9186 15.8332 19.0068 19.8771
20.3132
k = 0.1560 0.8104 0.0557 ( 510 PWs) bands (ev):
0.0074 1.4761 4.8424 6.2799 11.6691 16.0869 18.0660 21.7441
22.7623
k = 0.0000 0.5403 0.1672 ( 521 PWs) bands (ev):
-1.9477 2.2387 6.9547 8.4567 12.3356 14.7332 18.4479 19.3294
20.2978
k = 0.6239 0.0000-0.2787 ( 510 PWs) bands (ev):
-0.7644 3.5991 4.1419 7.4043 8.2385 15.1500 20.3719 21.3713
24.1598
k = 0.0000 0.0000 0.5017 ( 522 PWs) bands (ev):
-2.6146 1.8796 11.0874 11.0874 13.1292 13.1292 14.1982 15.5487
23.2516
k = 0.4679 0.8104 0.1672 ( 520 PWs) bands (ev):
-0.4174 0.8038 5.5593 9.1109 10.6328 15.7275 18.2904 20.9121
21.9142
the Fermi energy is 13.4095 ev
! total energy = -25.40217418 Ry
Harris-Foulkes estimate = -25.40217418 Ry
estimated scf accuracy < 2.6E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.84843316 Ry
hartree contribution = 0.57791914 Ry
xc contribution = -6.79138614 Ry
ewald contribution = -31.03714940 Ry
smearing contrib. (-TS) = 0.00000906 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.00062490
atom 2 type 1 force = 0.00000000 0.00000000 0.00062490
Total force = 0.000884 Total SCF correction = 0.000001
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 496.88
0.00337773 -0.00000000 -0.00000000 496.88 -0.00 -0.00
-0.00000000 0.00337773 0.00000000 -0.00 496.88 0.00
-0.00000000 0.00000000 0.00337777 -0.00 0.00 496.89
number of scf cycles = 9
number of bfgs steps = 8
enthalpy old = -24.7529481677 Ry
enthalpy new = -24.7529975803 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0021564219 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 190.79974 a.u.^3 ( 28.27360 Ang^3 )
density = 8.79791 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.534112779 0.000000000 0.747211384
-0.267056304 0.462555186 0.747211442
-0.267056304 -0.462555186 0.747211442
ATOMIC_POSITIONS (crystal)
As 0.250005719 0.250005692 0.250005692
As -0.250005719 -0.250005692 -0.250005692
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.98980, renormalised to 10.00000
total cpu time spent up to now is 11.7 secs
per-process dynamical memory: 3.6 Mb
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 = 3.74E-09, avg # of iterations = 2.3
total cpu time spent up to now is 12.0 secs
total energy = -25.40151612 Ry
Harris-Foulkes estimate = -25.39365474 Ry
estimated scf accuracy < 0.00000036 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.55E-09, avg # of iterations = 2.0
total cpu time spent up to now is 12.2 secs
total energy = -25.40151634 Ry
Harris-Foulkes estimate = -25.40151636 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.87E-10, avg # of iterations = 1.0
total cpu time spent up to now is 12.3 secs
total energy = -25.40151634 Ry
Harris-Foulkes estimate = -25.40151634 Ry
estimated scf accuracy < 7.7E-09 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.70E-11, avg # of iterations = 1.8
total cpu time spent up to now is 12.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8461 8.1811 10.7721 10.7721 13.4935 17.1679 17.1679 18.1382
18.8949
k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev):
-3.3782 3.7741 8.4047 12.4946 12.4996 13.8151 15.6016 19.2104
19.9027
k = 0.3120 0.5405-0.0558 ( 520 PWs) bands (ev):
-1.1982 0.3011 9.2393 9.8655 11.2994 14.5050 16.6312 17.3510
22.3967
k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev):
-4.1250 5.8694 9.4397 10.2749 12.4280 16.2907 17.4857 17.9064
18.7298
k =-0.3120 0.0000 0.3903 ( 519 PWs) bands (ev):
-2.6550 4.4400 7.7129 8.1227 8.9342 15.8475 19.0291 19.9017
20.3414
k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev):
0.0189 1.4886 4.8522 6.2915 11.6875 16.1082 18.0823 21.7709
22.7868
k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev):
-1.9389 2.2518 6.9667 8.4705 12.3546 14.7531 18.4681 19.3526
20.3226
k = 0.6241 0.0000-0.2788 ( 510 PWs) bands (ev):
-0.7537 3.6147 4.1510 7.4163 8.2538 15.1640 20.3966 21.3985
24.1908
k = 0.0000 0.0000 0.5019 ( 522 PWs) bands (ev):
-2.6064 1.8921 11.1029 11.1029 13.1460 13.1460 14.2202 15.5704
23.2768
k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev):
-0.4069 0.8159 5.5696 9.1243 10.6498 15.7474 18.3154 20.9338
21.9393
the Fermi energy is 13.4363 ev
! total energy = -25.40151634 Ry
Harris-Foulkes estimate = -25.40151634 Ry
estimated scf accuracy < 1.3E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.86226070 Ry
hartree contribution = 0.57698784 Ry
xc contribution = -6.79306467 Ry
ewald contribution = -31.04770927 Ry
smearing contrib. (-TS) = 0.00000906 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.00002533
atom 2 type 1 force = 0.00000000 -0.00000000 0.00002533
Total force = 0.000036 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 499.90
0.00339784 -0.00000000 -0.00000000 499.84 -0.00 -0.00
0.00000000 0.00339784 0.00000000 0.00 499.84 0.00
-0.00000000 0.00000000 0.00339904 -0.00 0.00 500.02
bfgs converged in 10 scf cycles and 9 bfgs steps
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03Ry/Bohr, cell < 5.0E-01kbar)
End of BFGS Geometry Optimization
Final enthalpy = -24.7530010968 Ry
Begin final coordinates
new unit-cell volume = 190.79974 a.u.^3 ( 28.27360 Ang^3 )
density = 8.79791 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.534112779 0.000000000 0.747211384
-0.267056304 0.462555186 0.747211442
-0.267056304 -0.462555186 0.747211442
ATOMIC_POSITIONS (crystal)
As 0.250005719 0.250005692 0.250005692
As -0.250005719 -0.250005692 -0.250005692
End final coordinates
A 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.
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 287 287 93 3221 3221 633
bravais-lattice index = 0
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 190.7997 (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
convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.010336 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.534113 0.000000 0.747211 )
a(2) = ( -0.267056 0.462555 0.747211 )
a(3) = ( -0.267056 -0.462555 0.747211 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.248176 0.000000 0.446103 )
b(2) = ( -0.624088 1.080952 0.446103 )
b(3) = ( -0.624088 -1.080952 0.446103 )
PseudoPot. # 1 for As read from file:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
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)
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.0000001 0.0000000 0.5604213 )
2 As tau( 2) = ( -0.0000001 -0.0000000 -0.5604213 )
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.1672887), wk = 0.0625000
k( 2) = ( -0.1560220 -0.2702380 0.2788145), wk = 0.1875000
k( 3) = ( 0.3120440 0.5404761 -0.0557629), wk = 0.1875000
k( 4) = ( 0.1560220 0.2702380 0.0557629), wk = 0.1875000
k( 5) = ( -0.3120440 0.0000000 0.3903402), wk = 0.1875000
k( 6) = ( 0.1560220 0.8107141 0.0557629), wk = 0.3750000
k( 7) = ( 0.0000000 0.5404761 0.1672887), wk = 0.3750000
k( 8) = ( 0.6240880 0.0000000 -0.2788145), wk = 0.1875000
k( 9) = ( 0.0000000 0.0000000 0.5018660), wk = 0.0625000
k( 10) = ( 0.4680660 0.8107141 0.1672886), wk = 0.1875000
Dense grid: 3221 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 3.64 MB
Initial potential from superposition of free atoms
starting charge 9.99960, renormalised to 10.00000
Starting wfc are 8 randomized atomic wfcs + 1 random wfc
Writing output data file pwscf.save
total cpu time spent up to now is 12.9 secs
per-process dynamical memory: 3.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 10.9
total cpu time spent up to now is 13.3 secs
total energy = -25.39786349 Ry
Harris-Foulkes estimate = -25.40003088 Ry
estimated scf accuracy < 0.01490712 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.49E-04, avg # of iterations = 1.0
total cpu time spent up to now is 13.4 secs
total energy = -25.39784199 Ry
Harris-Foulkes estimate = -25.39797660 Ry
estimated scf accuracy < 0.00110532 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.11E-05, avg # of iterations = 1.0
total cpu time spent up to now is 13.5 secs
total energy = -25.39785212 Ry
Harris-Foulkes estimate = -25.39785260 Ry
estimated scf accuracy < 0.00000171 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.71E-08, avg # of iterations = 3.0
total cpu time spent up to now is 13.7 secs
total energy = -25.39785383 Ry
Harris-Foulkes estimate = -25.39785388 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.18E-09, avg # of iterations = 1.5
total cpu time spent up to now is 13.8 secs
total energy = -25.39785384 Ry
Harris-Foulkes estimate = -25.39785384 Ry
estimated scf accuracy < 5.7E-09 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.68E-11, avg # of iterations = 2.0
total cpu time spent up to now is 13.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1673 ( 396 PWs) bands (ev):
-4.8415 8.1940 10.7721 10.7721 13.5173 17.1701 17.1701 18.1436
18.8986
k =-0.1560-0.2702 0.2788 ( 397 PWs) bands (ev):
-3.3731 3.7836 8.4063 12.4956 12.5008 13.8201 15.6150 19.2148
19.9070
k = 0.3120 0.5405-0.0558 ( 401 PWs) bands (ev):
-1.1925 0.3079 9.2414 9.8659 11.3046 14.5063 16.6392 17.3575
22.4006
k = 0.1560 0.2702 0.0558 ( 396 PWs) bands (ev):
-4.1203 5.8812 9.4403 10.2794 12.4305 16.3064 17.4908 17.9082
18.7352
k =-0.3120 0.0000 0.3903 ( 407 PWs) bands (ev):
-2.6500 4.4492 7.7150 8.1229 8.9379 15.8499 19.0313 19.9060
20.3503
k = 0.1560 0.8107 0.0558 ( 402 PWs) bands (ev):
0.0252 1.4955 4.8533 6.2926 11.6907 16.1116 18.0851 21.7742
22.7876
k = 0.0000 0.5405 0.1673 ( 405 PWs) bands (ev):
-1.9336 2.2602 6.9681 8.4725 12.3583 14.7563 18.4723 19.3595
20.3261
k = 0.6241 0.0000-0.2788 ( 410 PWs) bands (ev):
-0.7483 3.6230 4.1519 7.4165 8.2564 15.1665 20.3980 21.4016
24.1952
k = 0.0000 0.0000 0.5019 ( 407 PWs) bands (ev):
-2.6011 1.8994 11.1036 11.1036 13.1472 13.1472 14.2308 15.5784
23.2830
k = 0.4681 0.8107 0.1673 ( 403 PWs) bands (ev):
-0.4008 0.8235 5.5709 9.1248 10.6549 15.7489 18.3234 20.9368
21.9430
the Fermi energy is 13.4600 ev
! total energy = -25.39785384 Ry
Harris-Foulkes estimate = -25.39785384 Ry
estimated scf accuracy < 4.1E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.86640263 Ry
hartree contribution = 0.57607634 Ry
xc contribution = -6.79263256 Ry
ewald contribution = -31.04770931 Ry
smearing contrib. (-TS) = 0.00000906 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.00002481
atom 2 type 1 force = 0.00000000 0.00000000 0.00002481
Total force = 0.000035 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 501.85
0.00341036 -0.00000000 -0.00000000 501.68 -0.00 -0.00
0.00000000 0.00341036 -0.00000000 0.00 501.68 -0.00
-0.00000000 -0.00000000 0.00341382 -0.00 -0.00 502.19
Writing output data file pwscf.save
init_run : 0.38s CPU 0.39s WALL ( 2 calls)
electrons : 9.38s CPU 9.48s WALL ( 11 calls)
update_pot : 1.45s CPU 1.46s WALL ( 9 calls)
forces : 0.67s CPU 0.67s WALL ( 11 calls)
stress : 1.36s CPU 1.37s WALL ( 11 calls)
Called by init_run:
wfcinit : 0.09s CPU 0.09s WALL ( 2 calls)
potinit : 0.07s CPU 0.07s WALL ( 2 calls)
Called by electrons:
c_bands : 7.90s CPU 7.97s WALL ( 59 calls)
sum_band : 1.29s CPU 1.30s WALL ( 59 calls)
v_of_rho : 0.10s CPU 0.15s WALL ( 66 calls)
mix_rho : 0.07s CPU 0.04s WALL ( 59 calls)
Called by c_bands:
init_us_2 : 0.20s CPU 0.18s WALL ( 1420 calls)
cegterg : 7.80s CPU 7.84s WALL ( 590 calls)
Called by sum_band:
Called by *egterg:
h_psi : 6.46s CPU 6.47s WALL ( 2052 calls)
g_psi : 0.04s CPU 0.05s WALL ( 1442 calls)
cdiaghg : 0.38s CPU 0.38s WALL ( 1902 calls)
Called by h_psi:
h_psi:pot : 6.44s CPU 6.45s WALL ( 2052 calls)
h_psi:calbec : 0.14s CPU 0.13s WALL ( 2052 calls)
vloc_psi : 6.18s CPU 6.20s WALL ( 2052 calls)
add_vuspsi : 0.11s CPU 0.11s WALL ( 2052 calls)
General routines
calbec : 0.18s CPU 0.18s WALL ( 2602 calls)
fft : 0.09s CPU 0.10s WALL ( 325 calls)
fftw : 6.76s CPU 6.71s WALL ( 34672 calls)
PWSCF : 13.92s CPU 14.04s WALL
This run was terminated on: 10:20:14 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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