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Program PWSCF v.6.0 (svn rev. 13188M) starts on 9Dec2016 at 16: 4:37
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
Parallel version (MPI), running on 2 processors
R & G space division: proc/nbgrp/npool/nimage = 2
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in CELL_PARAMETERS card
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
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 174 174 60 2079 2079 416
Max 175 175 61 2080 2080 417
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/pietro/espresso-svn/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 Marzari-Vanderbilt 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 > 1.91Mb
Estimated total allocated dynamical RAM > 3.83Mb
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 0.1 secs
per-process dynamical memory: 5.0 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 = 1.3
total cpu time spent up to now is 0.2 secs
total energy = -25.43995582 Ry
Harris-Foulkes estimate = -25.44371120 Ry
estimated scf accuracy < 0.01555792 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 0.3 secs
total energy = -25.44012469 Ry
Harris-Foulkes estimate = -25.44030751 Ry
estimated scf accuracy < 0.00088879 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.89E-06, avg # of iterations = 1.6
total cpu time spent up to now is 0.3 secs
total energy = -25.44015903 Ry
Harris-Foulkes estimate = -25.44016035 Ry
estimated scf accuracy < 0.00000501 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.01E-08, avg # of iterations = 3.1
total cpu time spent up to now is 0.4 secs
total energy = -25.44016731 Ry
Harris-Foulkes estimate = -25.44016767 Ry
estimated scf accuracy < 0.00000077 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.74E-09, avg # of iterations = 1.4
total cpu time spent up to now is 0.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1535 ( 531 PWs) bands (ev):
-6.9960 4.5198 5.9668 5.9668 8.4358 11.0403 11.7602 11.7603
16.5646
k =-0.1436-0.2488 0.2558 ( 522 PWs) bands (ev):
-5.9250 0.3918 5.3512 5.6502 9.2996 10.5304 11.7007 13.5632
15.7167
k = 0.2873 0.4976-0.0512 ( 520 PWs) bands (ev):
-4.3490 -2.4704 4.7884 6.1554 7.8796 10.8149 12.5850 13.8262
17.7262
k = 0.1436 0.2488 0.0512 ( 525 PWs) bands (ev):
-6.3695 1.3043 4.9860 7.1721 8.5435 10.8048 12.4703 13.9613
15.3510
k =-0.2873 0.0000 0.3581 ( 519 PWs) bands (ev):
-5.5427 1.1265 3.5658 4.2978 7.5160 10.4216 13.7076 13.7747
16.9047
k = 0.1436 0.7464 0.0512 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3271 4.2466 8.0539 11.6204 13.3234 15.7203
17.3490
k = 0.0000 0.4976 0.1535 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6926 7.7778 12.3034 13.0675 13.4305
16.0962
k = 0.5746 0.0000-0.2558 ( 510 PWs) bands (ev):
-4.0542 -1.5061 3.7085 3.7297 6.0243 10.0592 15.9113 17.7151
18.4776
k = 0.0000 0.0000 0.4604 ( 522 PWs) bands (ev):
-5.8586 0.8362 5.8840 5.8840 7.4111 10.0628 10.0628 12.1193
17.3945
k = 0.4309 0.7464 0.1535 ( 520 PWs) bands (ev):
-4.8493 -0.0497 2.4337 4.7831 7.5089 11.6828 12.0643 14.4760
17.7702
the Fermi energy is 9.7636 ev
! total energy = -25.44016740 Ry
Harris-Foulkes estimate = -25.44016741 Ry
estimated scf accuracy < 0.00000002 Ry
The total energy is the sum of the following terms:
one-electron contribution = 7.72807894 Ry
hartree contribution = 1.22170646 Ry
xc contribution = -6.50442316 Ry
ewald contribution = -27.88552965 Ry
smearing contrib. (-TS) = -0.00000000 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 -0.12672086
atom 2 type 1 force = -0.00000000 0.00000000 0.12672086
Total force = 0.179210 Total SCF correction = 0.000017
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 217.55
0.00172500 -0.00000000 -0.00000000 253.76 -0.00 -0.00
-0.00000000 0.00172500 -0.00000000 -0.00 253.76 -0.00
-0.00000000 0.00000000 0.00098671 -0.00 0.00 145.15
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
enthalpy new = -24.6061699935 Ry
new trust radius = 0.1889290440 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 211.67883 a.u.^3 ( 31.36757 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.555852086 -0.000000000 0.765403850
-0.277925869 0.481381982 0.765403856
-0.277925869 -0.481381982 0.765403856
ATOMIC_POSITIONS (crystal)
As 0.282612520 0.282612515 0.282612515
As -0.282612520 -0.282612515 -0.282612515
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 8.40842, renormalised to 10.00000
total cpu time spent up to now is 0.6 secs
per-process dynamical memory: 5.8 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 0.8 secs
total energy = -25.38377158 Ry
Harris-Foulkes estimate = -24.32088386 Ry
estimated scf accuracy < 0.02058572 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 0.8 secs
total energy = -25.40145021 Ry
Harris-Foulkes estimate = -25.40446097 Ry
estimated scf accuracy < 0.00625419 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.25E-05, avg # of iterations = 1.1
total cpu time spent up to now is 0.9 secs
total energy = -25.40164681 Ry
Harris-Foulkes estimate = -25.40195597 Ry
estimated scf accuracy < 0.00065534 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.55E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -25.40169514 Ry
Harris-Foulkes estimate = -25.40172038 Ry
estimated scf accuracy < 0.00004511 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.51E-07, avg # of iterations = 2.8
total cpu time spent up to now is 1.0 secs
total energy = -25.40171897 Ry
Harris-Foulkes estimate = -25.40171967 Ry
estimated scf accuracy < 0.00000323 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.23E-08, avg # of iterations = 1.2
total cpu time spent up to now is 1.0 secs
total energy = -25.40171811 Ry
Harris-Foulkes estimate = -25.40171902 Ry
estimated scf accuracy < 0.00000164 Ry
iteration # 7 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 1.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1633 ( 531 PWs) bands (ev):
-5.9366 7.0819 8.2030 8.2030 11.2569 13.8347 14.3551 14.3551
18.4330
k =-0.1499-0.2597 0.2722 ( 522 PWs) bands (ev):
-4.6713 2.2292 7.2114 8.1031 11.9020 13.1326 13.4302 16.5283
18.1831
k = 0.2998 0.5193-0.0544 ( 520 PWs) bands (ev):
-2.8548 -0.9761 6.9925 7.9651 10.0192 13.7450 14.3124 16.3164
20.8096
k = 0.1499 0.2597 0.0544 ( 525 PWs) bands (ev):
-5.2654 3.5946 7.0488 9.3437 10.6445 13.7215 15.1485 16.5919
18.0158
k =-0.2998 0.0000 0.3811 ( 519 PWs) bands (ev):
-4.1320 3.3397 5.1343 6.0872 9.0183 12.9440 16.5254 17.0152
19.1499
k = 0.1499 0.7790 0.0544 ( 510 PWs) bands (ev):
-2.0534 -0.0684 3.6591 5.6373 10.0895 14.2391 15.7478 18.9065
20.2712
k = 0.0000 0.5193 0.1633 ( 521 PWs) bands (ev):
-3.3505 0.4107 4.7589 8.2221 10.1017 14.6102 15.9236 16.2636
18.6225
k = 0.5997 0.0000-0.2722 ( 510 PWs) bands (ev):
-2.4288 0.5230 4.8729 5.4347 7.5392 12.5228 18.7267 20.6432
21.7468
k = 0.0000 0.0000 0.4899 ( 522 PWs) bands (ev):
-4.3327 1.9784 8.1312 8.1312 10.5502 11.9547 11.9547 14.3769
20.4089
k = 0.4498 0.7790 0.1633 ( 520 PWs) bands (ev):
-3.0362 1.3416 3.7836 6.7672 9.3536 14.2218 14.7912 17.7403
20.1083
the Fermi energy is 11.9410 ev
! total energy = -25.40171834 Ry
Harris-Foulkes estimate = -25.40171834 Ry
estimated scf accuracy < 2.6E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 9.92289402 Ry
hartree contribution = 0.89892108 Ry
xc contribution = -6.68605124 Ry
ewald contribution = -29.53733394 Ry
smearing contrib. (-TS) = -0.00014825 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 -0.13959120
atom 2 type 1 force = 0.00000000 -0.00000000 0.13959120
Total force = 0.197412 Total SCF correction = 0.000038
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 444.16
0.00332822 -0.00000000 -0.00000000 489.60 -0.00 -0.00
-0.00000000 0.00332822 0.00000000 -0.00 489.60 0.00
-0.00000000 0.00000000 0.00240156 -0.00 0.00 353.28
number of scf cycles = 2
number of bfgs steps = 1
enthalpy old = -24.6061699935 Ry
enthalpy new = -24.6822365028 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.3034471191 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 182.79685 a.u.^3 ( 27.08770 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.539721503 -0.000000000 0.701069301
-0.269860614 0.467412487 0.701069329
-0.269860614 -0.467412487 0.701069329
ATOMIC_POSITIONS (crystal)
As 0.263761620 0.263761603 0.263761603
As -0.263761620 -0.263761603 -0.263761603
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 8.42006, renormalised to 10.00000
total cpu time spent up to now is 1.2 secs
per-process dynamical memory: 6.1 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 1.4 secs
total energy = -25.34328291 Ry
Harris-Foulkes estimate = -24.14203724 Ry
estimated scf accuracy < 0.01846682 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.85E-04, avg # of iterations = 2.1
total cpu time spent up to now is 1.4 secs
total energy = -25.35299101 Ry
Harris-Foulkes estimate = -25.35435879 Ry
estimated scf accuracy < 0.00306895 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 1.1
total cpu time spent up to now is 1.5 secs
total energy = -25.35308760 Ry
Harris-Foulkes estimate = -25.35321407 Ry
estimated scf accuracy < 0.00028762 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.88E-06, avg # of iterations = 2.1
total cpu time spent up to now is 1.5 secs
total energy = -25.35312982 Ry
Harris-Foulkes estimate = -25.35313772 Ry
estimated scf accuracy < 0.00001545 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.55E-07, avg # of iterations = 1.9
total cpu time spent up to now is 1.6 secs
total energy = -25.35313121 Ry
Harris-Foulkes estimate = -25.35313157 Ry
estimated scf accuracy < 0.00000062 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.22E-09, avg # of iterations = 2.6
total cpu time spent up to now is 1.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1783 ( 531 PWs) bands (ev):
-4.6105 9.9430 10.8087 10.8087 14.3556 17.7106 17.7106 18.0270
19.7872
k =-0.1544-0.2674 0.2972 ( 522 PWs) bands (ev):
-3.1039 4.1196 9.8356 11.8905 14.1955 14.3531 16.3812 19.7615
21.1707
k = 0.3088 0.5349-0.0594 ( 520 PWs) bands (ev):
-1.0805 0.7043 9.9767 10.4871 11.9643 15.7609 17.5598 19.6967
24.8630
k = 0.1544 0.2674 0.0594 ( 525 PWs) bands (ev):
-3.9358 6.2649 9.5112 11.4118 13.4169 17.7161 18.5719 19.3492
20.5811
k =-0.3088 0.0000 0.4160 ( 519 PWs) bands (ev):
-2.2955 5.7174 7.7270 8.0312 9.9865 16.1870 19.4977 20.4115
20.8966
k = 0.1544 0.8023 0.0594 ( 510 PWs) bands (ev):
0.3996 1.7876 5.1256 7.3312 12.6239 16.6696 18.2990 23.1977
23.6458
k = 0.0000 0.5349 0.1783 ( 521 PWs) bands (ev):
-1.7477 2.5428 7.2847 9.5227 13.4919 16.6591 19.2169 19.9038
21.3422
k = 0.6176 0.0000-0.2972 ( 510 PWs) bands (ev):
-0.4520 3.6644 5.4756 7.3586 9.1174 15.9929 21.7612 22.8723
25.5997
k = 0.0000 0.0000 0.5349 ( 522 PWs) bands (ev):
-2.1549 3.2790 10.8867 10.8867 13.5422 13.5422 13.9070 15.9555
24.4866
k = 0.4632 0.8023 0.1783 ( 520 PWs) bands (ev):
-0.0884 2.1405 5.6364 9.0945 10.9480 16.1860 18.2100 21.5840
22.9196
the Fermi energy is 14.2201 ev
! total energy = -25.35313140 Ry
Harris-Foulkes estimate = -25.35313141 Ry
estimated scf accuracy < 0.00000002 Ry
The total energy is the sum of the following terms:
one-electron contribution = 12.39586651 Ry
hartree contribution = 0.55776883 Ry
xc contribution = -6.86895529 Ry
ewald contribution = -31.43769554 Ry
smearing contrib. (-TS) = -0.00011591 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 -0.06306646
atom 2 type 1 force = 0.00000000 0.00000000 0.06306646
Total force = 0.089189 Total SCF correction = 0.000104
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 685.59
0.00462941 0.00000000 -0.00000000 681.01 0.00 -0.00
0.00000000 0.00462941 -0.00000000 0.00 681.01 -0.00
-0.00000000 -0.00000000 0.00472289 -0.00 -0.00 694.76
number of scf cycles = 3
number of bfgs steps = 2
enthalpy old = -24.6822365028 Ry
enthalpy new = -24.7318174123 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0676021366 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 190.36002 a.u.^3 ( 28.20844 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.546742119 -0.000000000 0.711446650
-0.273370931 0.473492518 0.711446685
-0.273370931 -0.473492518 0.711446685
ATOMIC_POSITIONS (crystal)
As 0.259176622 0.259176602 0.259176602
As -0.259176622 -0.259176602 -0.259176602
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.39729, renormalised to 10.00000
total cpu time spent up to now is 1.8 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.9
total cpu time spent up to now is 1.9 secs
total energy = -25.39020361 Ry
Harris-Foulkes estimate = -25.69868678 Ry
estimated scf accuracy < 0.00080238 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.02E-06, avg # of iterations = 2.1
total cpu time spent up to now is 2.0 secs
total energy = -25.39068791 Ry
Harris-Foulkes estimate = -25.39078267 Ry
estimated scf accuracy < 0.00020213 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.02E-06, avg # of iterations = 1.2
total cpu time spent up to now is 2.0 secs
total energy = -25.39070575 Ry
Harris-Foulkes estimate = -25.39071396 Ry
estimated scf accuracy < 0.00002032 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.03E-07, avg # of iterations = 1.1
total cpu time spent up to now is 2.1 secs
total energy = -25.39070723 Ry
Harris-Foulkes estimate = -25.39070763 Ry
estimated scf accuracy < 0.00000089 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.90E-09, avg # of iterations = 3.0
total cpu time spent up to now is 2.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1757 ( 531 PWs) bands (ev):
-4.8273 9.0092 10.2651 10.2651 13.3408 17.0535 17.0535 17.4321
18.9502
k =-0.1524-0.2640 0.2928 ( 522 PWs) bands (ev):
-3.3595 3.5858 9.2116 11.5951 13.1425 13.5733 15.3989 19.1520
20.0640
k = 0.3048 0.5280-0.0586 ( 520 PWs) bands (ev):
-1.3818 0.2925 9.5542 9.8918 11.1968 14.8450 16.7076 18.5782
23.9665
k = 0.1524 0.2640 0.0586 ( 525 PWs) bands (ev):
-4.1709 5.6593 9.0331 10.6667 12.7199 16.7167 17.8898 18.3909
19.3631
k =-0.3048 0.0000 0.4100 ( 519 PWs) bands (ev):
-2.5748 4.9648 7.3892 7.5977 9.1885 15.7565 18.6620 19.3732
19.7532
k = 0.1524 0.7920 0.0586 ( 510 PWs) bands (ev):
0.0347 1.3254 4.7537 6.7854 11.8761 15.8157 17.6922 22.2131
22.5358
k = 0.0000 0.5280 0.1757 ( 521 PWs) bands (ev):
-2.0457 2.0726 6.9138 8.8293 12.8039 15.6204 18.5642 18.9651
20.2947
k = 0.6097 0.0000-0.2928 ( 510 PWs) bands (ev):
-0.8215 3.3904 4.7220 6.9522 8.4606 15.5260 20.7049 21.5488
24.3533
k = 0.0000 0.0000 0.5271 ( 522 PWs) bands (ev):
-2.4141 2.6456 10.4302 10.4302 12.8162 12.8162 13.2096 14.9635
23.5398
k = 0.4573 0.7920 0.1757 ( 520 PWs) bands (ev):
-0.3215 1.4245 5.3095 8.6570 10.2451 15.3676 17.3591 20.6215
22.2129
the Fermi energy is 13.1928 ev
! total energy = -25.39070767 Ry
Harris-Foulkes estimate = -25.39070772 Ry
estimated scf accuracy < 0.00000008 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.88195356 Ry
hartree contribution = 0.58013249 Ry
xc contribution = -6.79786062 Ry
ewald contribution = -31.05489741 Ry
smearing contrib. (-TS) = -0.00003569 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 -0.04106082
atom 2 type 1 force = 0.00000000 0.00000000 0.04106082
Total force = 0.058069 Total SCF correction = 0.000059
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 525.05
0.00339932 0.00000000 -0.00000000 500.06 0.00 -0.00
-0.00000000 0.00339932 -0.00000000 -0.00 500.06 -0.00
-0.00000000 0.00000000 0.00390906 -0.00 0.00 575.04
number of scf cycles = 4
number of bfgs steps = 3
enthalpy old = -24.7318174123 Ry
enthalpy new = -24.7436870152 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.1509261502 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 191.51527 a.u.^3 ( 28.37963 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.545783176 -0.000000000 0.718281641
-0.272891484 0.472662048 0.718281692
-0.272891484 -0.472662048 0.718281692
ATOMIC_POSITIONS (crystal)
As 0.249089626 0.249089599 0.249089599
As -0.249089626 -0.249089599 -0.249089599
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.06032, renormalised to 10.00000
total cpu time spent up to now is 2.3 secs
per-process dynamical memory: 6.1 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 2.4 secs
total energy = -25.40122696 Ry
Harris-Foulkes estimate = -25.44790437 Ry
estimated scf accuracy < 0.00110897 Ry
iteration # 2 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 2.5 secs
total energy = -25.40123077 Ry
Harris-Foulkes estimate = -25.40124308 Ry
estimated scf accuracy < 0.00008355 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.35E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1740 ( 531 PWs) bands (ev):
-4.8378 8.7286 10.3091 10.3091 13.1999 17.0554 17.0555 17.6867
18.7678
k =-0.1527-0.2645 0.2900 ( 522 PWs) bands (ev):
-3.3711 3.5451 8.9966 12.1991 12.3829 13.4890 15.3121 19.2854
19.6806
k = 0.3054 0.5289-0.0580 ( 520 PWs) bands (ev):
-1.3586 0.2396 9.6288 9.7264 11.0588 14.5612 16.6278 18.1762
23.6285
k = 0.1527 0.2645 0.0580 ( 525 PWs) bands (ev):
-4.1749 5.6340 9.0719 10.4828 12.5834 16.4760 18.1143 18.1330
18.7315
k =-0.3054 0.0000 0.4061 ( 519 PWs) bands (ev):
-2.5923 4.7555 7.5381 7.6474 8.8664 15.8281 18.6147 19.2769
19.6130
k = 0.1527 0.7934 0.0580 ( 510 PWs) bands (ev):
0.0429 1.2885 4.7220 6.6042 11.7503 15.7301 17.6848 22.0066
22.5708
k = 0.0000 0.5289 0.1740 ( 521 PWs) bands (ev):
-2.0453 2.0560 6.9489 8.5887 12.7193 15.2202 18.4751 18.9623
20.0905
k = 0.6107 0.0000-0.2900 ( 510 PWs) bands (ev):
-0.8332 3.6590 4.2524 6.9979 8.3027 15.4902 20.4875 21.2226
24.1804
k = 0.0000 0.0000 0.5221 ( 522 PWs) bands (ev):
-2.4260 2.3713 10.5557 10.5557 12.7084 12.7084 13.3979 14.7901
23.4245
k = 0.4581 0.7934 0.1740 ( 520 PWs) bands (ev):
-0.1911 1.0489 5.3443 8.7149 10.1773 15.2822 17.4518 20.5605
22.2471
the Fermi energy is 12.7795 ev
! total energy = -25.40123254 Ry
Harris-Foulkes estimate = -25.40123254 Ry
estimated scf accuracy < 0.00000006 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.82967745 Ry
hartree contribution = 0.57435538 Ry
xc contribution = -6.78473772 Ry
ewald contribution = -31.02073850 Ry
smearing contrib. (-TS) = 0.00021084 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 0.00352408
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00352408
Total force = 0.004984 Total SCF correction = 0.000060
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 489.17
0.00314957 0.00000000 -0.00000000 463.32 0.00 -0.00
0.00000000 0.00314957 -0.00000000 0.00 463.32 -0.00
-0.00000000 0.00000000 0.00367669 -0.00 0.00 540.86
number of scf cycles = 5
number of bfgs steps = 4
enthalpy old = -24.7436870152 Ry
enthalpy new = -24.7502852539 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0268329156 bohr
new conv_thr = 0.0000000352 Ry
new unit-cell volume = 191.95004 a.u.^3 ( 28.44406 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.543772827 -0.000000000 0.725245195
-0.271886312 0.470921034 0.725245246
-0.271886312 -0.470921034 0.725245246
ATOMIC_POSITIONS (crystal)
As 0.249450914 0.249450888 0.249450888
As -0.249450914 -0.249450888 -0.249450888
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.02265, renormalised to 10.00000
total cpu time spent up to now is 2.7 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.17E-08, avg # of iterations = 1.2
total cpu time spent up to now is 2.9 secs
total energy = -25.40373859 Ry
Harris-Foulkes estimate = -25.42116569 Ry
estimated scf accuracy < 0.00000319 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.19E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.9 secs
total energy = -25.40373946 Ry
Harris-Foulkes estimate = -25.40373960 Ry
estimated scf accuracy < 0.00000058 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.78E-09, avg # of iterations = 1.0
total cpu time spent up to now is 3.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1724 ( 531 PWs) bands (ev):
-4.8594 8.5632 10.3576 10.3576 13.1817 17.0140 17.0140 17.7131
18.7969
k =-0.1533-0.2654 0.2873 ( 522 PWs) bands (ev):
-3.3963 3.5544 8.8182 12.2198 12.3422 13.5004 15.3090 19.3493
19.5071
k = 0.3065 0.5309-0.0575 ( 520 PWs) bands (ev):
-1.3525 0.2185 9.5713 9.6336 11.0611 14.4879 16.5569 17.9277
23.2870
k = 0.1533 0.2654 0.0575 ( 525 PWs) bands (ev):
-4.1854 5.6324 9.1051 10.4004 12.4934 16.3820 17.9237 18.0128
18.6518
k =-0.3065 0.0000 0.4022 ( 519 PWs) bands (ev):
-2.6324 4.6429 7.5351 7.7097 8.8236 15.7825 18.6384 19.3408
19.6948
k = 0.1533 0.7963 0.0575 ( 510 PWs) bands (ev):
0.0011 1.2948 4.7187 6.4951 11.6853 15.7562 17.7091 21.8971
22.5683
k = 0.0000 0.5309 0.1724 ( 521 PWs) bands (ev):
-2.0495 2.0574 6.9144 8.5165 12.5957 15.0561 18.4007 18.9806
20.0634
k = 0.6130 0.0000-0.2873 ( 510 PWs) bands (ev):
-0.8496 3.6047 4.1965 7.0499 8.2492 15.3627 20.4023 21.1932
24.1240
k = 0.0000 0.0000 0.5171 ( 522 PWs) bands (ev):
-2.4919 2.2258 10.6261 10.6261 12.7496 12.7496 13.5099 14.8923
23.3219
k = 0.4598 0.7963 0.1724 ( 520 PWs) bands (ev):
-0.2707 0.9593 5.3575 8.7607 10.2291 15.3255 17.5694 20.6137
22.0674
the Fermi energy is 12.8119 ev
! total energy = -25.40373949 Ry
Harris-Foulkes estimate = -25.40373949 Ry
estimated scf accuracy < 0.00000002 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.79249284 Ry
hartree contribution = 0.57905364 Ry
xc contribution = -6.78197284 Ry
ewald contribution = -30.99336709 Ry
smearing contrib. (-TS) = 0.00005396 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 0.00235928
atom 2 type 1 force = -0.00000000 0.00000000 -0.00235928
Total force = 0.003337 Total SCF correction = 0.000003
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 484.33
0.00313535 0.00000000 -0.00000000 461.23 0.00 -0.00
0.00000000 0.00313535 0.00000000 0.00 461.23 0.00
-0.00000000 0.00000000 0.00360656 -0.00 0.00 530.54
number of scf cycles = 6
number of bfgs steps = 5
enthalpy old = -24.7502852539 Ry
enthalpy new = -24.7513144352 Ry
CASE: enthalpy_new < enthalpy_old
WARNING: bfgs curvature condition failed, Theta= 0.926
new trust radius = 0.0399081352 bohr
new conv_thr = 0.0000000236 Ry
new unit-cell volume = 192.06661 a.u.^3 ( 28.46133 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.540062685 -0.000000000 0.735690525
-0.270031247 0.467707957 0.735690578
-0.270031247 -0.467707957 0.735690578
ATOMIC_POSITIONS (crystal)
As 0.249743604 0.249743577 0.249743577
As -0.249743604 -0.249743577 -0.249743577
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.00607, renormalised to 10.00000
total cpu time spent up to now is 3.1 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.32E-08, avg # of iterations = 1.0
total cpu time spent up to now is 3.3 secs
total energy = -25.40517764 Ry
Harris-Foulkes estimate = -25.40984147 Ry
estimated scf accuracy < 0.00000433 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.33E-08, avg # of iterations = 1.0
total cpu time spent up to now is 3.3 secs
total energy = -25.40517784 Ry
Harris-Foulkes estimate = -25.40517777 Ry
estimated scf accuracy < 0.00000039 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.94E-09, avg # of iterations = 1.0
total cpu time spent up to now is 3.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1699 ( 531 PWs) bands (ev):
-4.8745 8.3441 10.4853 10.4853 13.2322 17.0124 17.0124 17.8237
18.8973
k =-0.1543-0.2673 0.2832 ( 522 PWs) bands (ev):
-3.4134 3.6076 8.5851 12.2874 12.3502 13.5764 15.3669 19.3002
19.5207
k = 0.3086 0.5345-0.0566 ( 520 PWs) bands (ev):
-1.3152 0.2188 9.3741 9.6866 11.1128 14.4322 16.5144 17.6002
22.8174
k = 0.1543 0.2673 0.0566 ( 525 PWs) bands (ev):
-4.1815 5.6810 9.2033 10.3029 12.4061 16.2821 17.6713 17.8923
18.6060
k =-0.3086 0.0000 0.3965 ( 519 PWs) bands (ev):
-2.6702 4.5064 7.5697 7.8483 8.8135 15.7595 18.7398 19.5113
19.8974
k = 0.1543 0.8018 0.0566 ( 510 PWs) bands (ev):
-0.0296 1.3403 4.7443 6.3635 11.6310 15.8505 17.8102 21.7752
22.6356
k = 0.0000 0.5345 0.1699 ( 521 PWs) bands (ev):
-2.0298 2.0994 6.8971 8.4484 12.4394 14.8574 18.3569 19.0737
20.0964
k = 0.6172 0.0000-0.2832 ( 510 PWs) bands (ev):
-0.8431 3.5601 4.1434 7.1702 8.2048 15.2182 20.3286 21.2093
24.0870
k = 0.0000 0.0000 0.5097 ( 522 PWs) bands (ev):
-2.5703 2.0364 10.7844 10.7844 12.8676 12.8676 13.7506 15.1198
23.2272
k = 0.4629 0.8018 0.1699 ( 520 PWs) bands (ev):
-0.3656 0.8563 5.4135 8.8751 10.3601 15.4495 17.8220 20.7312
21.8851
the Fermi energy is 12.9303 ev
! total energy = -25.40517785 Ry
Harris-Foulkes estimate = -25.40517785 Ry
estimated scf accuracy < 9.5E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.77694569 Ry
hartree contribution = 0.58196808 Ry
xc contribution = -6.78179812 Ry
ewald contribution = -30.98234447 Ry
smearing contrib. (-TS) = 0.00005097 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 0.00109654
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00109654
Total force = 0.001551 Total SCF correction = 0.000001
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 481.88
0.00317873 0.00000000 -0.00000000 467.61 0.00 -0.00
0.00000000 0.00317873 -0.00000000 0.00 467.61 -0.00
-0.00000000 -0.00000000 0.00346980 -0.00 -0.00 510.43
number of scf cycles = 7
number of bfgs steps = 6
enthalpy old = -24.7513144352 Ry
enthalpy new = -24.7523566140 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0583832566 bohr
new conv_thr = 0.0000000110 Ry
new unit-cell volume = 190.98634 a.u.^3 ( 28.30126 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.532958020 -0.000000000 0.751186806
-0.266478925 0.461555135 0.751186864
-0.266478925 -0.461555135 0.751186864
ATOMIC_POSITIONS (crystal)
As 0.250009386 0.250009360 0.250009360
As -0.250009386 -0.250009360 -0.250009360
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.94344, renormalised to 10.00000
total cpu time spent up to now is 3.6 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.9
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.78E-08, avg # of iterations = 1.0
total cpu time spent up to now is 3.7 secs
total energy = -25.40205546 Ry
Harris-Foulkes estimate = -25.35850233 Ry
estimated scf accuracy < 0.00000980 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.80E-08, avg # of iterations = 2.1
total cpu time spent up to now is 3.8 secs
total energy = -25.40206145 Ry
Harris-Foulkes estimate = -25.40206205 Ry
estimated scf accuracy < 0.00000258 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.58E-08, avg # of iterations = 1.0
total cpu time spent up to now is 3.8 secs
total energy = -25.40206150 Ry
Harris-Foulkes estimate = -25.40206153 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.73E-09, avg # of iterations = 1.9
total cpu time spent up to now is 3.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1664 ( 531 PWs) bands (ev):
-4.8554 8.0771 10.8094 10.8094 13.4926 17.1562 17.1562 18.1634
18.8110
k =-0.1564-0.2708 0.2773 ( 522 PWs) bands (ev):
-3.3886 3.7796 8.3192 12.4943 12.5085 13.8303 15.5940 19.1185
19.9623
k = 0.3127 0.5416-0.0555 ( 520 PWs) bands (ev):
-1.1907 0.2953 9.1630 9.8773 11.3026 14.4756 16.6008 17.2160
22.2208
k = 0.1564 0.2708 0.0555 ( 525 PWs) bands (ev):
-4.1278 5.8763 9.4677 10.2147 12.3889 16.2108 17.3888 17.8531
18.7004
k =-0.3127 0.0000 0.3883 ( 519 PWs) bands (ev):
-2.6729 4.3741 7.7179 8.1651 8.9285 15.8353 19.0477 19.9412
20.3830
k = 0.1564 0.8125 0.0555 ( 510 PWs) bands (ev):
0.0017 1.4955 4.8562 6.2416 11.6510 16.1174 18.1178 21.6879
22.6888
k = 0.0000 0.5416 0.1664 ( 521 PWs) bands (ev):
-1.9371 2.2588 6.9540 8.4401 12.2748 14.6698 18.4462 19.3644
20.3176
k = 0.6254 0.0000-0.2773 ( 510 PWs) bands (ev):
-0.7576 3.5871 4.1287 7.4528 8.2246 15.1158 20.3442 21.3704
24.1186
k = 0.0000 0.0000 0.4992 ( 522 PWs) bands (ev):
-2.6383 1.8183 11.1499 11.1499 13.1784 13.1784 14.2912 15.6361
23.2181
k = 0.4691 0.8125 0.1664 ( 520 PWs) bands (ev):
-0.4461 0.7711 5.5865 9.1578 10.6838 15.7744 18.3816 20.9021
21.9135
the Fermi energy is 13.2411 ev
! total energy = -25.40206153 Ry
Harris-Foulkes estimate = -25.40206153 Ry
estimated scf accuracy < 9.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.84885192 Ry
hartree contribution = 0.57781549 Ry
xc contribution = -6.79144069 Ry
ewald contribution = -31.03733921 Ry
smearing contrib. (-TS) = 0.00005097 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 -0.00004126
atom 2 type 1 force = 0.00000000 0.00000000 0.00004126
Total force = 0.000058 Total SCF correction = 0.000001
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 496.57
0.00340783 -0.00000000 -0.00000000 501.31 -0.00 -0.00
-0.00000000 0.00340783 0.00000000 -0.00 501.31 0.00
-0.00000000 0.00000000 0.00331114 -0.00 0.00 487.09
number of scf cycles = 8
number of bfgs steps = 7
enthalpy old = -24.7523566140 Ry
enthalpy new = -24.7529120262 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0153218993 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 190.89637 a.u.^3 ( 28.28792 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.534315508 -0.000000000 0.747022627
-0.267157668 0.462730755 0.747022684
-0.267157668 -0.462730755 0.747022684
ATOMIC_POSITIONS (crystal)
As 0.250001372 0.250001345 0.250001345
As -0.250001372 -0.250001345 -0.250001345
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.99529, renormalised to 10.00000
total cpu time spent up to now is 4.1 secs
per-process dynamical memory: 6.1 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 = 5.90E-09, avg # of iterations = 2.2
total cpu time spent up to now is 4.2 secs
total energy = -25.40180184 Ry
Harris-Foulkes estimate = -25.39816918 Ry
estimated scf accuracy < 0.00000060 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.96E-09, avg # of iterations = 1.9
total cpu time spent up to now is 4.3 secs
total energy = -25.40180193 Ry
Harris-Foulkes estimate = -25.40180192 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.76E-10, avg # of iterations = 1.7
total cpu time spent up to now is 4.3 secs
total energy = -25.40180193 Ry
Harris-Foulkes estimate = -25.40180193 Ry
estimated scf accuracy < 1.7E-09 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.71E-11, avg # of iterations = 2.8
total cpu time spent up to now is 4.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8490 8.1789 10.7596 10.7596 13.4780 17.1570 17.1570 18.1227
18.8919
k =-0.1560-0.2701 0.2789 ( 522 PWs) bands (ev):
-3.3816 3.7652 8.4042 12.4852 12.4886 13.8028 15.5878 19.2045
19.8865
k = 0.3119 0.5403-0.0558 ( 520 PWs) bands (ev):
-1.2042 0.2954 9.2375 9.8561 11.2890 14.4968 16.6205 17.3491
22.3991
k = 0.1560 0.2701 0.0558 ( 525 PWs) bands (ev):
-4.1287 5.8591 9.4290 10.2702 12.4216 16.2825 17.4841 17.8986
18.7187
k =-0.3119 0.0000 0.3904 ( 519 PWs) bands (ev):
-2.6582 4.4362 7.7049 8.1116 8.9257 15.8403 19.0145 19.8839
20.3213
k = 0.1560 0.8104 0.0558 ( 510 PWs) bands (ev):
0.0138 1.4808 4.8462 6.2892 11.6800 16.0949 18.0698 21.7625
22.7805
k = 0.0000 0.5403 0.1673 ( 521 PWs) bands (ev):
-1.9441 2.2436 6.9609 8.4652 12.3505 14.7489 18.4583 19.3381
20.3086
k = 0.6239 0.0000-0.2789 ( 510 PWs) bands (ev):
-0.7595 3.6082 4.1476 7.4062 8.2475 15.1602 20.3868 21.3850
24.1789
k = 0.0000 0.0000 0.5020 ( 522 PWs) bands (ev):
-2.6083 1.8913 11.0898 11.0898 13.1334 13.1334 14.2012 15.5520
23.2672
k = 0.4679 0.8104 0.1673 ( 520 PWs) bands (ev):
-0.4095 0.8127 5.5622 9.1136 10.6369 15.7335 18.2950 20.9235
21.9275
the Fermi energy is 13.1961 ev
! total energy = -25.40180193 Ry
Harris-Foulkes estimate = -25.40180193 Ry
estimated scf accuracy < 9.9E-12 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.85543374 Ry
hartree contribution = 0.57744493 Ry
xc contribution = -6.79222814 Ry
ewald contribution = -31.04250344 Ry
smearing contrib. (-TS) = 0.00005097 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 -0.00000588
atom 2 type 1 force = 0.00000000 -0.00000000 0.00000588
Total force = 0.000008 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 498.44
0.00338538 -0.00000000 -0.00000000 498.01 -0.00 -0.00
-0.00000000 0.00338538 0.00000000 -0.00 498.01 0.00
-0.00000000 0.00000000 0.00339420 -0.00 0.00 499.30
number of scf cycles = 9
number of bfgs steps = 8
enthalpy old = -24.7529120262 Ry
enthalpy new = -24.7529582406 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0010406041 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 190.81164 a.u.^3 ( 28.27537 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.534114296 -0.000000000 0.747253747
-0.267057062 0.462556500 0.747253804
-0.267057062 -0.462556500 0.747253804
ATOMIC_POSITIONS (crystal)
As 0.250000421 0.250000395 0.250000395
As -0.250000421 -0.250000395 -0.250000395
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.99556, renormalised to 10.00000
total cpu time spent up to now is 4.6 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.4
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.83E-10, avg # of iterations = 3.6
total cpu time spent up to now is 4.7 secs
total energy = -25.40151484 Ry
Harris-Foulkes estimate = -25.39809152 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.97E-10, avg # of iterations = 3.0
total cpu time spent up to now is 4.8 secs
total energy = -25.40151488 Ry
Harris-Foulkes estimate = -25.40151488 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.03E-10, avg # of iterations = 1.0
total cpu time spent up to now is 4.9 secs
total energy = -25.40151488 Ry
Harris-Foulkes estimate = -25.40151488 Ry
estimated scf accuracy < 2.7E-09 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.67E-11, avg # of iterations = 2.0
total cpu time spent up to now is 4.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8465 8.1793 10.7715 10.7715 13.4921 17.1667 17.1667 18.1371
18.8933
k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev):
-3.3787 3.7733 8.4033 12.4938 12.4987 13.8142 15.6002 19.2085
19.9021
k = 0.3120 0.5405-0.0558 ( 520 PWs) bands (ev):
-1.1987 0.3005 9.2380 9.8648 11.2985 14.5038 16.6298 17.3488
22.3943
k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev):
-4.1254 5.8686 9.4391 10.2736 12.4268 16.2888 17.4841 17.9048
18.7284
k =-0.3120 0.0000 0.3903 ( 519 PWs) bands (ev):
-2.6556 4.4386 7.7122 8.1223 8.9333 15.8466 19.0280 19.9007
20.3402
k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev):
0.0181 1.4880 4.8517 6.2905 11.6862 16.1071 18.0816 21.7689
22.7826
k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev):
-1.9394 2.2512 6.9660 8.4695 12.3530 14.7515 18.4668 19.3514
20.3212
k = 0.6241 0.0000-0.2788 ( 510 PWs) bands (ev):
-0.7543 3.6137 4.1503 7.4159 8.2528 15.1629 20.3949 21.3968
24.1887
k = 0.0000 0.0000 0.5018 ( 522 PWs) bands (ev):
-2.6071 1.8909 11.1024 11.1024 13.1453 13.1453 14.2195 15.5697
23.2750
k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev):
-0.4078 0.8149 5.5692 9.1238 10.6491 15.7466 18.3146 20.9324
21.9377
the Fermi energy is 13.2079 ev
! total energy = -25.40151488 Ry
Harris-Foulkes estimate = -25.40151488 Ry
estimated scf accuracy < 5.8E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.86141265 Ry
hartree contribution = 0.57704404 Ry
xc contribution = -6.79296158 Ry
ewald contribution = -31.04706096 Ry
smearing contrib. (-TS) = 0.00005097 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 -0.00000176
atom 2 type 1 force = 0.00000000 0.00000000 0.00000176
Total force = 0.000002 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 499.71
0.00339683 0.00000000 -0.00000000 499.69 0.00 -0.00
0.00000000 0.00339683 0.00000000 0.00 499.69 0.00
-0.00000000 -0.00000000 0.00339731 -0.00 -0.00 499.76
bfgs converged in 10 scf cycles and 9 bfgs steps
(criteria: energy < 1.0E-05, force < 1.0E-04, cell < 5.0E-01)
End of BFGS Geometry Optimization
Final enthalpy = -24.7529591799 Ry
Begin final coordinates
new unit-cell volume = 190.81164 a.u.^3 ( 28.27537 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.534114296 -0.000000000 0.747253747
-0.267057062 0.462556500 0.747253804
-0.267057062 -0.462556500 0.747253804
ATOMIC_POSITIONS (crystal)
As 0.250000421 0.250000395 0.250000395
As -0.250000421 -0.250000395 -0.250000395
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.
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 143 143 46 1610 1610 316
Max 144 144 47 1611 1611 317
Sum 287 287 93 3221 3221 633
bravais-lattice index = 0
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 190.8116 (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) = ( 0.534114 -0.000000 0.747254 )
a(2) = ( -0.267057 0.462557 0.747254 )
a(3) = ( -0.267057 -0.462557 0.747254 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.248172 0.000000 0.446078 )
b(2) = ( -0.624086 1.080949 0.446078 )
b(3) = ( -0.624086 -1.080949 0.446078 )
PseudoPot. # 1 for As read from file:
/home/pietro/espresso-svn/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 0.5604412 )
2 As tau( 2) = ( -0.0000001 0.0000000 -0.5604412 )
number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.1672792), wk = 0.0625000
k( 2) = ( -0.1560215 -0.2702373 0.2787986), wk = 0.1875000
k( 3) = ( 0.3120431 0.5404745 -0.0557598), wk = 0.1875000
k( 4) = ( 0.1560216 0.2702373 0.0557597), wk = 0.1875000
k( 5) = ( -0.3120431 0.0000000 0.3903181), wk = 0.1875000
k( 6) = ( 0.1560216 0.8107118 0.0557597), wk = 0.3750000
k( 7) = ( 0.0000000 0.5404745 0.1672792), wk = 0.3750000
k( 8) = ( 0.6240862 0.0000000 -0.2787987), wk = 0.1875000
k( 9) = ( 0.0000000 0.0000000 0.5018375), wk = 0.0625000
k( 10) = ( 0.4680647 0.8107118 0.1672791), wk = 0.1875000
Dense grid: 3221 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 1.60Mb
Estimated total allocated dynamical RAM > 3.20Mb
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 5.1 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 10.5
total cpu time spent up to now is 5.3 secs
total energy = -25.39787131 Ry
Harris-Foulkes estimate = -25.40003799 Ry
estimated scf accuracy < 0.01490456 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 5.3 secs
total energy = -25.39784068 Ry
Harris-Foulkes estimate = -25.39797528 Ry
estimated scf accuracy < 0.00110533 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 5.4 secs
total energy = -25.39785074 Ry
Harris-Foulkes estimate = -25.39785121 Ry
estimated scf accuracy < 0.00000168 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.68E-08, avg # of iterations = 3.0
total cpu time spent up to now is 5.5 secs
total energy = -25.39785254 Ry
Harris-Foulkes estimate = -25.39785260 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.38E-09, avg # of iterations = 1.1
total cpu time spent up to now is 5.5 secs
total energy = -25.39785255 Ry
Harris-Foulkes estimate = -25.39785255 Ry
estimated scf accuracy < 3.7E-09 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.71E-11, avg # of iterations = 2.4
total cpu time spent up to now is 5.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1673 ( 396 PWs) bands (ev):
-4.8419 8.1923 10.7715 10.7715 13.5158 17.1689 17.1689 18.1426
18.8970
k =-0.1560-0.2702 0.2788 ( 397 PWs) bands (ev):
-3.3736 3.7828 8.4049 12.4947 12.4999 13.8192 15.6135 19.2129
19.9064
k = 0.3120 0.5405-0.0558 ( 401 PWs) bands (ev):
-1.1929 0.3073 9.2401 9.8652 11.3037 14.5051 16.6377 17.3552
22.3981
k = 0.1560 0.2702 0.0558 ( 396 PWs) bands (ev):
-4.1207 5.8804 9.4397 10.2781 12.4293 16.3045 17.4891 17.9066
18.7337
k =-0.3120 0.0000 0.3903 ( 407 PWs) bands (ev):
-2.6506 4.4478 7.7143 8.1225 8.9370 15.8490 19.0302 19.9050
20.3491
k = 0.1560 0.8107 0.0558 ( 402 PWs) bands (ev):
0.0244 1.4949 4.8528 6.2916 11.6894 16.1105 18.0844 21.7722
22.7858
k = 0.0000 0.5405 0.1673 ( 405 PWs) bands (ev):
-1.9341 2.2595 6.9673 8.4715 12.3567 14.7547 18.4710 19.3583
20.3247
k = 0.6241 0.0000-0.2788 ( 410 PWs) bands (ev):
-0.7489 3.6220 4.1512 7.4161 8.2554 15.1654 20.3963 21.3999
24.1930
k = 0.0000 0.0000 0.5018 ( 407 PWs) bands (ev):
-2.6018 1.8982 11.1030 11.1030 13.1465 13.1465 14.2300 15.5777
23.2812
k = 0.4681 0.8107 0.1673 ( 403 PWs) bands (ev):
-0.4017 0.8226 5.5704 9.1243 10.6542 15.7480 18.3225 20.9355
21.9414
the Fermi energy is 13.2092 ev
! total energy = -25.39785255 Ry
Harris-Foulkes estimate = -25.39785255 Ry
estimated scf accuracy < 3.5E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.86555432 Ry
hartree contribution = 0.57613274 Ry
xc contribution = -6.79252958 Ry
ewald contribution = -31.04706100 Ry
smearing contrib. (-TS) = 0.00005097 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 -0.00000173
atom 2 type 1 force = 0.00000000 0.00000000 0.00000173
Total force = 0.000002 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 501.66
0.00340933 -0.00000000 -0.00000000 501.53 -0.00 -0.00
-0.00000000 0.00340933 0.00000000 -0.00 501.53 0.00
-0.00000000 0.00000000 0.00341208 -0.00 0.00 501.93
Writing output data file pwscf.save
init_run : 0.16s CPU 0.17s WALL ( 2 calls)
electrons : 3.54s CPU 3.61s WALL ( 11 calls)
update_pot : 0.58s CPU 0.58s WALL ( 9 calls)
forces : 0.25s CPU 0.25s WALL ( 11 calls)
stress : 0.54s CPU 0.55s WALL ( 11 calls)
Called by init_run:
wfcinit : 0.04s CPU 0.04s WALL ( 2 calls)
potinit : 0.04s CPU 0.04s WALL ( 2 calls)
Called by electrons:
c_bands : 3.01s CPU 3.09s WALL ( 56 calls)
sum_band : 0.44s CPU 0.45s WALL ( 56 calls)
v_of_rho : 0.06s CPU 0.05s WALL ( 61 calls)
mix_rho : 0.02s CPU 0.01s WALL ( 56 calls)
Called by c_bands:
init_us_2 : 0.08s CPU 0.07s WALL ( 1360 calls)
cegterg : 2.94s CPU 3.03s WALL ( 560 calls)
Called by sum_band:
Called by *egterg:
h_psi : 2.21s CPU 2.35s WALL ( 1955 calls)
g_psi : 0.00s CPU 0.01s WALL ( 1375 calls)
cdiaghg : 0.26s CPU 0.27s WALL ( 1785 calls)
Called by h_psi:
h_psi:pot : 2.20s CPU 2.34s WALL ( 1955 calls)
h_psi:calbec : 0.06s CPU 0.06s WALL ( 1955 calls)
vloc_psi : 2.10s CPU 2.22s WALL ( 1955 calls)
add_vuspsi : 0.04s CPU 0.05s WALL ( 1955 calls)
General routines
calbec : 0.08s CPU 0.08s WALL ( 2505 calls)
fft : 0.05s CPU 0.04s WALL ( 309 calls)
fftw : 2.30s CPU 2.40s WALL ( 33094 calls)
davcio : 0.00s CPU 0.00s WALL ( 20 calls)
Parallel routines
fft_scatter : 0.32s CPU 0.35s WALL ( 33403 calls)
PWSCF : 5.58s CPU 5.65s WALL
This run was terminated on: 16: 4:42 9Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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