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Program PWSCF v.6.0 (svn rev. 13188M) starts on 9Dec2016 at 16: 4:29
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 0.4 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 = -25.4401674000 Ry
new trust radius = 0.1351044206 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 273.57599 a.u.^3 ( 40.53978 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.605147602 -0.000000000 0.834616652
-0.302573611 0.524073148 0.834616658
-0.302573611 -0.524073148 0.834616658
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 11.03095, 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 = 5.9
total cpu time spent up to now is 0.7 secs
total energy = -25.47728472 Ry
Harris-Foulkes estimate = -26.08217532 Ry
estimated scf accuracy < 0.00508025 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.08E-05, avg # of iterations = 3.1
total cpu time spent up to now is 0.8 secs
total energy = -25.48676619 Ry
Harris-Foulkes estimate = -25.48848155 Ry
estimated scf accuracy < 0.00433134 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.33E-05, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -25.48660142 Ry
Harris-Foulkes estimate = -25.48695092 Ry
estimated scf accuracy < 0.00097272 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.73E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
total energy = -25.48650510 Ry
Harris-Foulkes estimate = -25.48664514 Ry
estimated scf accuracy < 0.00026347 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.63E-06, avg # of iterations = 2.8
total cpu time spent up to now is 1.0 secs
total energy = -25.48655857 Ry
Harris-Foulkes estimate = -25.48655931 Ry
estimated scf accuracy < 0.00000251 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.51E-08, avg # of iterations = 2.2
total cpu time spent up to now is 1.0 secs
total energy = -25.48655903 Ry
Harris-Foulkes estimate = -25.48655946 Ry
estimated scf accuracy < 0.00000108 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.08E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
total energy = -25.48655912 Ry
Harris-Foulkes estimate = -25.48655917 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 8 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.13E-09, 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 0.1498 ( 531 PWs) bands (ev):
-7.2730 2.2868 5.0421 5.0421 6.9072 9.5375 10.3837 10.3837
14.6597
k =-0.1377-0.2385 0.2496 ( 522 PWs) bands (ev):
-6.2823 -0.8521 4.3357 4.9766 7.6864 8.5615 9.6220 11.9330
13.9339
k = 0.2754 0.4770-0.0499 ( 520 PWs) bands (ev):
-4.8738 -3.2673 4.1656 5.0068 6.3102 9.2341 10.4184 11.6360
16.1380
k = 0.1377 0.2385 0.0499 ( 525 PWs) bands (ev):
-6.7201 0.0194 4.2085 5.6907 7.0523 9.7000 10.1591 11.9480
13.8704
k =-0.2754 0.0000 0.3495 ( 519 PWs) bands (ev):
-5.9136 -0.3515 2.7965 3.5200 5.8875 9.3588 11.6622 11.9512
14.3956
k = 0.1377 0.7155 0.0499 ( 510 PWs) bands (ev):
-4.4002 -2.7153 1.7325 3.1867 6.4968 9.7746 12.0134 13.7560
14.8120
k = 0.0000 0.4770 0.1498 ( 521 PWs) bands (ev):
-5.2248 -2.3973 2.4901 5.2347 6.4410 10.2387 11.1192 12.0033
14.0429
k = 0.5508 0.0000-0.2496 ( 510 PWs) bands (ev):
-4.6715 -2.2059 2.3724 3.0121 4.6417 9.2661 13.5073 15.1141
15.5041
k = 0.0000 0.0000 0.4493 ( 522 PWs) bands (ev):
-6.1278 -0.6897 5.0548 5.0548 5.9417 8.4854 8.4854 9.8230
15.7278
k = 0.4131 0.7155 0.1498 ( 520 PWs) bands (ev):
-5.1967 -1.5133 1.8547 4.0502 5.9453 9.8231 10.1482 12.7569
15.7093
the Fermi energy is 8.1330 ev
! total energy = -25.48655913 Ry
Harris-Foulkes estimate = -25.48655913 Ry
estimated scf accuracy < 6.8E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 6.69378678 Ry
hartree contribution = 1.27320853 Ry
xc contribution = -6.33961648 Ry
ewald contribution = -27.11393796 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 -0.00000000 -0.05672083
atom 2 type 1 force = 0.00000000 0.00000000 0.05672083
Total force = 0.080215 Total SCF correction = 0.000003
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 35.25
0.00014812 0.00000000 -0.00000000 21.79 0.00 -0.00
-0.00000000 0.00014812 -0.00000000 -0.00 21.79 -0.00
-0.00000000 0.00000000 0.00042269 -0.00 0.00 62.18
number of scf cycles = 2
number of bfgs steps = 1
enthalpy old = -25.4401674000 Ry
enthalpy new = -25.4865591321 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0911513437 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 282.71828 a.u.^3 ( 41.89453 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.609967692 -0.000000000 0.848930076
-0.304983656 0.528247467 0.848930083
-0.304983656 -0.528247467 0.848930083
ATOMIC_POSITIONS (crystal)
As 0.277419551 0.277419542 0.277419542
As -0.277419551 -0.277419542 -0.277419542
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.32336, renormalised to 10.00000
total cpu time spent up to now is 1.3 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 = 5.0
total cpu time spent up to now is 1.4 secs
total energy = -25.49417391 Ry
Harris-Foulkes estimate = -25.67858569 Ry
estimated scf accuracy < 0.00064463 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.45E-06, avg # of iterations = 3.0
total cpu time spent up to now is 1.5 secs
total energy = -25.49502312 Ry
Harris-Foulkes estimate = -25.49516132 Ry
estimated scf accuracy < 0.00032922 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.29E-06, avg # of iterations = 1.0
total cpu time spent up to now is 1.5 secs
total energy = -25.49501488 Ry
Harris-Foulkes estimate = -25.49504039 Ry
estimated scf accuracy < 0.00005574 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.57E-07, avg # of iterations = 1.2
total cpu time spent up to now is 1.6 secs
total energy = -25.49501747 Ry
Harris-Foulkes estimate = -25.49501978 Ry
estimated scf accuracy < 0.00000426 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.26E-08, avg # of iterations = 3.0
total cpu time spent up to now is 1.6 secs
total energy = -25.49501993 Ry
Harris-Foulkes estimate = -25.49501994 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.19E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.7 secs
total energy = -25.49501985 Ry
Harris-Foulkes estimate = -25.49501993 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.68E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.7 secs
End of self-consistent calculation
k = 0.0000-0.0000 0.1472 ( 531 PWs) bands (ev):
-7.3116 1.5356 4.9273 4.9273 6.3974 9.2622 10.0287 10.0287
14.0911
k =-0.1366-0.2366 0.2454 ( 522 PWs) bands (ev):
-6.3360 -1.2276 3.9743 4.9826 7.3558 7.9426 8.8718 11.4928
13.4184
k = 0.2732 0.4733-0.0491 ( 520 PWs) bands (ev):
-4.9466 -3.4944 4.1521 4.5889 5.8650 8.8110 9.5957 10.6957
15.7190
k = 0.1366 0.2366 0.0491 ( 525 PWs) bands (ev):
-6.7753 -0.3334 4.1253 5.2259 6.5546 9.2907 9.6089 11.2565
13.3180
k =-0.2732 0.0000 0.3436 ( 519 PWs) bands (ev):
-5.9690 -0.8520 2.6380 3.4344 5.2739 9.3156 11.1848 11.4551
13.5091
k = 0.1366 0.7099 0.0491 ( 510 PWs) bands (ev):
-4.4954 -2.9514 1.5961 2.8176 5.9893 9.3173 11.7785 13.1755
13.9178
k = 0.0000 0.4733 0.1472 ( 521 PWs) bands (ev):
-5.3170 -2.6220 2.4376 4.7080 6.0029 9.4631 10.6173 11.5928
13.4045
k = 0.5465 0.0000-0.2454 ( 510 PWs) bands (ev):
-4.7987 -2.3493 1.8772 2.9436 4.1371 9.2137 12.7084 14.1861
14.5614
k = 0.0000 0.0000 0.4417 ( 522 PWs) bands (ev):
-6.1409 -1.3815 5.0163 5.0163 5.8703 8.0227 8.0227 9.1000
15.2896
k = 0.4099 0.7099 0.1472 ( 520 PWs) bands (ev):
-5.2096 -2.0879 1.7602 3.9972 5.5060 9.4665 9.5765 12.3601
15.0545
the Fermi energy is 7.4184 ev
! total energy = -25.49501986 Ry
Harris-Foulkes estimate = -25.49501986 Ry
estimated scf accuracy < 4.5E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 6.44090272 Ry
hartree contribution = 1.27007810 Ry
xc contribution = -6.28731981 Ry
ewald contribution = -26.91875732 Ry
smearing contrib. (-TS) = 0.00007645 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 -0.02258260
atom 2 type 1 force = 0.00000000 -0.00000000 0.02258260
Total force = 0.031937 Total SCF correction = 0.000036
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -12.19
-0.00021023 0.00000000 0.00000000 -30.93 0.00 0.00
0.00000000 -0.00021023 0.00000000 0.00 -30.93 0.00
0.00000000 -0.00000000 0.00017189 0.00 -0.00 25.29
number of scf cycles = 3
number of bfgs steps = 2
enthalpy old = -25.4865591321 Ry
enthalpy new = -25.4950198607 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0616076975 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 283.63570 a.u.^3 ( 42.03047 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.607526414 -0.000000000 0.858543415
-0.303763017 0.526133258 0.858543421
-0.303763017 -0.526133258 0.858543421
ATOMIC_POSITIONS (crystal)
As 0.273968886 0.273968875 0.273968875
As -0.273968886 -0.273968875 -0.273968875
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.03234, renormalised to 10.00000
total cpu time spent up to now is 1.9 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 = 4.7
total cpu time spent up to now is 2.0 secs
total energy = -25.49749568 Ry
Harris-Foulkes estimate = -25.51601799 Ry
estimated scf accuracy < 0.00016539 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.65E-06, avg # of iterations = 2.0
total cpu time spent up to now is 2.0 secs
total energy = -25.49752956 Ry
Harris-Foulkes estimate = -25.49753059 Ry
estimated scf accuracy < 0.00000402 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.02E-08, avg # of iterations = 2.4
total cpu time spent up to now is 2.1 secs
total energy = -25.49753051 Ry
Harris-Foulkes estimate = -25.49753044 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.19E-09, avg # of iterations = 1.2
total cpu time spent up to now is 2.1 secs
End of self-consistent calculation
k = 0.0000-0.0000 0.1456 ( 531 PWs) bands (ev):
-7.2663 1.3584 5.0705 5.0705 6.2472 9.4010 10.0441 10.0441
14.0072
k =-0.1372-0.2376 0.2427 ( 522 PWs) bands (ev):
-6.2825 -1.2639 3.8765 5.1916 7.4313 7.8271 8.6372 11.4348
13.4015
k = 0.2743 0.4752-0.0485 ( 520 PWs) bands (ev):
-4.8651 -3.4957 4.3224 4.4619 5.8116 8.8119 9.3187 10.3214
15.5531
k = 0.1372 0.2376 0.0485 ( 525 PWs) bands (ev):
-6.7267 -0.3216 4.2625 5.1090 6.4466 9.0724 9.7258 11.0756
13.1442
k =-0.2743 0.0000 0.3397 ( 519 PWs) bands (ev):
-5.9115 -0.9639 2.6938 3.5661 5.0630 9.5687 11.2167 11.4382
13.2486
k = 0.1372 0.7127 0.0485 ( 510 PWs) bands (ev):
-4.4229 -2.9361 1.6195 2.7149 5.8821 9.3090 11.8980 13.1446
13.6482
k = 0.0000 0.4752 0.1456 ( 521 PWs) bands (ev):
-5.2603 -2.5852 2.5322 4.5448 5.9112 9.1761 10.5968 11.6147
13.2885
k = 0.5487-0.0000-0.2427 ( 510 PWs) bands (ev):
-4.7486 -2.2742 1.7075 3.0717 3.9675 9.3839 12.5133 13.8649
14.3773
k = 0.0000-0.0000 0.4368 ( 522 PWs) bands (ev):
-6.0660 -1.6657 5.2146 5.2146 6.1495 7.9725 7.9725 8.9718
15.2699
k = 0.4115 0.7127 0.1456 ( 520 PWs) bands (ev):
-5.1064 -2.2952 1.8312 4.1516 5.4583 9.4963 9.5958 12.4430
14.8915
the Fermi energy is 7.4940 ev
! total energy = -25.49753053 Ry
Harris-Foulkes estimate = -25.49753053 Ry
estimated scf accuracy < 4.1E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 6.47830256 Ry
hartree contribution = 1.24382992 Ry
xc contribution = -6.27599985 Ry
ewald contribution = -26.94373961 Ry
smearing contrib. (-TS) = 0.00007645 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 -0.00372975
atom 2 type 1 force = 0.00000000 -0.00000000 0.00372975
Total force = 0.005275 Total SCF correction = 0.000048
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -24.52
-0.00026668 0.00000000 0.00000000 -39.23 0.00 0.00
0.00000000 -0.00026668 -0.00000000 0.00 -39.23 -0.00
0.00000000 -0.00000000 0.00003322 0.00 -0.00 4.89
number of scf cycles = 4
number of bfgs steps = 3
enthalpy old = -25.4950198607 Ry
enthalpy new = -25.4975305264 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0333195651 bohr
new conv_thr = 0.0000000373 Ry
new unit-cell volume = 280.10915 a.u.^3 ( 41.50789 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.601896405 -0.000000000 0.863804576
-0.300948012 0.521257528 0.863804580
-0.300948012 -0.521257528 0.863804580
ATOMIC_POSITIONS (crystal)
As 0.272123544 0.272123533 0.272123533
As -0.272123544 -0.272123533 -0.272123533
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.87411, 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 = 4.2
total cpu time spent up to now is 2.4 secs
total energy = -25.49857806 Ry
Harris-Foulkes estimate = -25.42608085 Ry
estimated scf accuracy < 0.00015869 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.59E-06, avg # of iterations = 2.7
total cpu time spent up to now is 2.5 secs
total energy = -25.49873831 Ry
Harris-Foulkes estimate = -25.49877781 Ry
estimated scf accuracy < 0.00008845 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.85E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.5 secs
total energy = -25.49873964 Ry
Harris-Foulkes estimate = -25.49874522 Ry
estimated scf accuracy < 0.00001113 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.11E-07, avg # of iterations = 1.7
total cpu time spent up to now is 2.6 secs
total energy = -25.49874087 Ry
Harris-Foulkes estimate = -25.49874102 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.87E-09, avg # of iterations = 2.9
total cpu time spent up to now is 2.6 secs
total energy = -25.49874124 Ry
Harris-Foulkes estimate = -25.49874126 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.39E-10, avg # of iterations = 1.0
total cpu time spent up to now is 2.7 secs
End of self-consistent calculation
k = 0.0000-0.0000 0.1447 ( 531 PWs) bands (ev):
-7.1840 1.4886 5.3261 5.3261 6.3254 9.7045 10.2567 10.2567
14.1785
k =-0.1385-0.2398 0.2412 ( 522 PWs) bands (ev):
-6.1817 -1.1114 3.9219 5.4641 7.6940 7.9906 8.7147 11.6018
13.6213
k = 0.2769 0.4796-0.0482 ( 520 PWs) bands (ev):
-4.7161 -3.3736 4.5010 4.5570 5.9660 9.0280 9.3692 10.2900
15.5625
k = 0.1385 0.2398 0.0482 ( 525 PWs) bands (ev):
-6.6306 -0.1146 4.4926 5.1762 6.5474 9.1480 9.9938 11.1896
13.2169
k =-0.2769 0.0000 0.3377 ( 519 PWs) bands (ev):
-5.8051 -0.8528 2.8396 3.7904 5.1031 9.9074 11.5116 11.6753
13.3606
k = 0.1385 0.7194 0.0482 ( 510 PWs) bands (ev):
-4.2751 -2.7843 1.7265 2.7583 5.9914 9.5352 12.1777 13.3908
13.7359
k = 0.0000 0.4796 0.1447 ( 521 PWs) bands (ev):
-5.1333 -2.4141 2.6861 4.5961 6.0004 9.1941 10.8213 11.8682
13.4375
k = 0.5538-0.0000-0.2412 ( 510 PWs) bands (ev):
-4.6122 -2.0901 1.7234 3.2820 3.9973 9.6225 12.6525 13.9399
14.5695
k = 0.0000-0.0000 0.4341 ( 522 PWs) bands (ev):
-5.9619 -1.6922 5.5010 5.5010 6.5553 8.1506 8.1506 9.1765
15.4603
k = 0.4154 0.7194 0.1447 ( 520 PWs) bands (ev):
-4.9670 -2.2709 1.9745 4.3879 5.6249 9.6852 9.9456 12.7674
14.9915
the Fermi energy is 7.7567 ev
! total energy = -25.49874122 Ry
Harris-Foulkes estimate = -25.49874124 Ry
estimated scf accuracy < 0.00000003 Ry
The total energy is the sum of the following terms:
one-electron contribution = 6.65775231 Ry
hartree contribution = 1.21059515 Ry
xc contribution = -6.28758593 Ry
ewald contribution = -27.07957920 Ry
smearing contrib. (-TS) = 0.00007645 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 0.00387824
atom 2 type 1 force = -0.00000000 0.00000000 -0.00387824
Total force = 0.005485 Total SCF correction = 0.000141
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -19.26
-0.00018924 0.00000000 0.00000000 -27.84 0.00 0.00
0.00000000 -0.00018924 0.00000000 0.00 -27.84 0.00
0.00000000 0.00000000 -0.00001438 0.00 0.00 -2.12
number of scf cycles = 5
number of bfgs steps = 4
enthalpy old = -25.4975305264 Ry
enthalpy new = -25.4987412187 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0367520472 bohr
new conv_thr = 0.0000000388 Ry
new unit-cell volume = 274.78818 a.u.^3 ( 40.71941 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.595287803 -0.000000000 0.866314900
-0.297643712 0.515534312 0.866314903
-0.297643712 -0.515534312 0.866314903
ATOMIC_POSITIONS (crystal)
As 0.271447979 0.271447967 0.271447967
As -0.271447979 -0.271447967 -0.271447967
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.80637, renormalised to 10.00000
total cpu time spent up to now is 2.9 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
total cpu time spent up to now is 3.0 secs
total energy = -25.49906744 Ry
Harris-Foulkes estimate = -25.38589553 Ry
estimated scf accuracy < 0.00020362 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.0 secs
total energy = -25.49936865 Ry
Harris-Foulkes estimate = -25.49943642 Ry
estimated scf accuracy < 0.00016130 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.61E-06, avg # of iterations = 1.0
total cpu time spent up to now is 3.1 secs
total energy = -25.49937210 Ry
Harris-Foulkes estimate = -25.49938006 Ry
estimated scf accuracy < 0.00002492 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.49E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.1 secs
total energy = -25.49936867 Ry
Harris-Foulkes estimate = -25.49937312 Ry
estimated scf accuracy < 0.00000807 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.07E-08, avg # of iterations = 2.4
total cpu time spent up to now is 3.2 secs
total energy = -25.49937053 Ry
Harris-Foulkes estimate = -25.49937053 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.75E-10, avg # of iterations = 1.9
total cpu time spent up to now is 3.2 secs
total energy = -25.49937052 Ry
Harris-Foulkes estimate = -25.49937054 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.10E-10, avg # of iterations = 2.0
total cpu time spent up to now is 3.3 secs
End of self-consistent calculation
k = 0.0000-0.0000 0.1443 ( 531 PWs) bands (ev):
-7.0925 1.7596 5.6164 5.6164 6.5317 10.0417 10.5547 10.5547
14.4677
k =-0.1400-0.2425 0.2405 ( 522 PWs) bands (ev):
-6.0685 -0.8707 4.0313 5.7325 8.0281 8.2882 8.9636 11.8859
13.9280
k = 0.2800 0.4849-0.0481 ( 520 PWs) bands (ev):
-4.5489 -3.1973 4.6198 4.7965 6.2181 9.3317 9.5942 10.4366
15.6894
k = 0.1400 0.2425 0.0481 ( 525 PWs) bands (ev):
-6.5205 0.1765 4.7482 5.3331 6.7377 9.3855 10.2926 11.4517
13.4318
k =-0.2800 0.0000 0.3367 ( 519 PWs) bands (ev):
-5.6876 -0.6327 3.0075 4.0425 5.2838 10.2367 11.9271 12.0268
13.6726
k = 0.1400 0.7274 0.0481 ( 510 PWs) bands (ev):
-4.1073 -2.5713 1.8695 2.8715 6.2004 9.8731 12.5103 13.7411
14.0069
k = 0.0000 0.4849 0.1443 ( 521 PWs) bands (ev):
-4.9829 -2.1887 2.8517 4.7604 6.1650 9.3800 11.1586 12.2146
13.7029
k = 0.5600 0.0000-0.2405 ( 510 PWs) bands (ev):
-4.4455 -1.8705 1.8381 3.5154 4.1326 9.8579 12.9534 14.2355
14.9297
k = 0.0000 0.0000 0.4329 ( 522 PWs) bands (ev):
-5.8607 -1.5793 5.8026 5.8026 6.9926 8.4394 8.4394 9.5425
15.7385
k = 0.4200 0.7274 0.1443 ( 520 PWs) bands (ev):
-4.8349 -2.1169 2.1391 4.6429 5.8961 10.0037 10.3744 13.1867
15.2207
the Fermi energy is 8.0907 ev
! total energy = -25.49937052 Ry
Harris-Foulkes estimate = -25.49937053 Ry
estimated scf accuracy < 9.9E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 6.88665965 Ry
hartree contribution = 1.18019809 Ry
xc contribution = -6.31054790 Ry
ewald contribution = -27.25575681 Ry
smearing contrib. (-TS) = 0.00007645 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 0.00403082
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00403082
Total force = 0.005700 Total SCF correction = 0.000084
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -4.58
-0.00004771 0.00000000 0.00000000 -7.02 0.00 0.00
0.00000000 -0.00004771 0.00000000 0.00 -7.02 0.00
0.00000000 0.00000000 0.00000204 0.00 0.00 0.30
number of scf cycles = 6
number of bfgs steps = 5
enthalpy old = -25.4987412187 Ry
enthalpy new = -25.4993705209 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0082525329 bohr
new conv_thr = 0.0000000403 Ry
new unit-cell volume = 273.44166 a.u.^3 ( 40.51987 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.593806018 0.000000000 0.866377544
-0.296902819 0.514251049 0.866377547
-0.296902819 -0.514251049 0.866377547
ATOMIC_POSITIONS (crystal)
As 0.271764507 0.271764495 0.271764495
As -0.271764507 -0.271764495 -0.271764495
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.95076, renormalised to 10.00000
total cpu time spent up to now is 3.5 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 = 3.0
total cpu time spent up to now is 3.5 secs
total energy = -25.49941606 Ry
Harris-Foulkes estimate = -25.47047576 Ry
estimated scf accuracy < 0.00001415 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.41E-07, avg # of iterations = 3.0
total cpu time spent up to now is 3.6 secs
total energy = -25.49943468 Ry
Harris-Foulkes estimate = -25.49943827 Ry
estimated scf accuracy < 0.00000822 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.22E-08, avg # of iterations = 1.0
total cpu time spent up to now is 3.7 secs
total energy = -25.49943486 Ry
Harris-Foulkes estimate = -25.49943529 Ry
estimated scf accuracy < 0.00000114 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.14E-08, avg # of iterations = 1.0
total cpu time spent up to now is 3.7 secs
total energy = -25.49943480 Ry
Harris-Foulkes estimate = -25.49943493 Ry
estimated scf accuracy < 0.00000025 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.51E-09, avg # of iterations = 2.9
total cpu time spent up to now is 3.8 secs
End of self-consistent calculation
k = 0.0000-0.0000 0.1443 ( 531 PWs) bands (ev):
-7.0793 1.8448 5.6696 5.6696 6.6007 10.0929 10.6241 10.6242
14.5523
k =-0.1403-0.2431 0.2405 ( 522 PWs) bands (ev):
-6.0516 -0.8063 4.0610 5.7642 8.1050 8.3722 9.0617 11.9695
13.9926
k = 0.2807 0.4861-0.0481 ( 520 PWs) bands (ev):
-4.5215 -3.1551 4.6567 4.8287 6.2884 9.4010 9.6859 10.5086
15.7442
k = 0.1403 0.2431 0.0481 ( 525 PWs) bands (ev):
-6.5023 0.2452 4.7926 5.3837 6.7865 9.4778 10.3376 11.5369
13.5117
k =-0.2807-0.0000 0.3367 ( 519 PWs) bands (ev):
-5.6716 -0.5643 3.0320 4.0892 5.3581 10.2820 12.0300 12.1162
13.7874
k = 0.1403 0.7292 0.0481 ( 510 PWs) bands (ev):
-4.0816 -2.5207 1.9016 2.9074 6.2600 9.9663 12.5758 13.8253
14.0995
k = 0.0000 0.4861 0.1443 ( 521 PWs) bands (ev):
-4.9557 -2.1401 2.8759 4.8217 6.2048 9.4635 11.2503 12.2881
13.7754
k = 0.5614 0.0000-0.2405 ( 510 PWs) bands (ev):
-4.4147 -1.8320 1.8882 3.5571 4.1851 9.8867 13.0491 14.3533
15.0387
k = 0.0000 0.0000 0.4328 ( 522 PWs) bands (ev):
-5.8540 -1.5186 5.8506 5.8506 7.0717 8.5219 8.5219 9.6514
15.8064
k = 0.4210 0.7292 0.1443 ( 520 PWs) bands (ev):
-4.8268 -2.0487 2.1671 4.6856 5.9738 10.0966 10.4647 13.2780
15.2970
the Fermi energy is 8.1677 ev
! total energy = -25.49943486 Ry
Harris-Foulkes estimate = -25.49943486 Ry
estimated scf accuracy < 1.4E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 6.93129596 Ry
hartree contribution = 1.17870479 Ry
xc contribution = -6.31795917 Ry
ewald contribution = -27.29155289 Ry
smearing contrib. (-TS) = 0.00007645 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 0.00139570
atom 2 type 1 force = -0.00000000 0.00000000 -0.00139570
Total force = 0.001974 Total SCF correction = 0.000003
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 1.36
-0.00000006 -0.00000000 0.00000000 -0.01 -0.00 0.00
-0.00000000 -0.00000006 -0.00000000 -0.00 -0.01 -0.00
0.00000000 -0.00000000 0.00002780 0.00 -0.00 4.09
number of scf cycles = 7
number of bfgs steps = 6
enthalpy old = -25.4993705209 Ry
enthalpy new = -25.4994348609 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0034073691 bohr
new conv_thr = 0.0000000064 Ry
new unit-cell volume = 273.54534 a.u.^3 ( 40.53524 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.593734386 0.000000000 0.866915186
-0.296867003 0.514189013 0.866915189
-0.296867003 -0.514189013 0.866915189
ATOMIC_POSITIONS (crystal)
As 0.271951512 0.271951500 0.271951500
As -0.271951512 -0.271951500 -0.271951500
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.00379, renormalised to 10.00000
total cpu time spent up to now is 3.9 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 = 2.4
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.82E-09, avg # of iterations = 2.1
total cpu time spent up to now is 4.0 secs
total energy = -25.49944583 Ry
Harris-Foulkes estimate = -25.50167335 Ry
estimated scf accuracy < 0.00000034 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.39E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4.1 secs
total energy = -25.49944596 Ry
Harris-Foulkes estimate = -25.49944603 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.37E-09, avg # of iterations = 1.5
total cpu time spent up to now is 4.2 secs
total energy = -25.49944598 Ry
Harris-Foulkes estimate = -25.49944598 Ry
estimated scf accuracy < 9.0E-09 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.97E-11, avg # of iterations = 2.5
total cpu time spent up to now is 4.2 secs
End of self-consistent calculation
k = 0.0000-0.0000 0.1442 ( 531 PWs) bands (ev):
-7.0863 1.8420 5.6612 5.6612 6.5973 10.0735 10.6162 10.6162
14.5564
k =-0.1404-0.2431 0.2403 ( 522 PWs) bands (ev):
-6.0597 -0.8085 4.0525 5.7462 8.1006 8.3687 9.0734 11.9644
13.9845
k = 0.2807 0.4862-0.0481 ( 520 PWs) bands (ev):
-4.5301 -3.1589 4.6494 4.8144 6.2871 9.3906 9.6944 10.5063
15.7360
k = 0.1404 0.2431 0.0481 ( 525 PWs) bands (ev):
-6.5086 0.2389 4.7835 5.3789 6.7771 9.4818 10.3184 11.5356
13.5142
k =-0.2807-0.0000 0.3364 ( 519 PWs) bands (ev):
-5.6815 -0.5658 3.0203 4.0833 5.3653 10.2652 12.0253 12.1119
13.7982
k = 0.1404 0.7293 0.0481 ( 510 PWs) bands (ev):
-4.0931 -2.5249 1.8979 2.9044 6.2559 9.9668 12.5659 13.8144
14.0986
k = 0.0000 0.4862 0.1442 ( 521 PWs) bands (ev):
-4.9626 -2.1467 2.8651 4.8246 6.1924 9.4682 11.2462 12.2767
13.7715
k = 0.5614 0.0000-0.2403 ( 510 PWs) bands (ev):
-4.4230 -1.8441 1.8929 3.5507 4.1858 9.8686 13.0473 14.3623
15.0342
k = 0.0000 0.0000 0.4326 ( 522 PWs) bands (ev):
-5.8677 -1.5132 5.8394 5.8394 7.0610 8.5255 8.5255 9.6566
15.7967
k = 0.4211 0.7293 0.1442 ( 520 PWs) bands (ev):
-4.8438 -2.0417 2.1598 4.6765 5.9766 10.0998 10.4558 13.2681
15.2958
the Fermi energy is 8.1633 ev
! total energy = -25.49944598 Ry
Harris-Foulkes estimate = -25.49944598 Ry
estimated scf accuracy < 1.6E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 6.91965466 Ry
hartree contribution = 1.18244407 Ry
xc contribution = -6.31820696 Ry
ewald contribution = -27.28341420 Ry
smearing contrib. (-TS) = 0.00007645 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 0.00048903
atom 2 type 1 force = -0.00000000 0.00000000 -0.00048903
Total force = 0.000692 Total SCF correction = 0.000036
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 1.91
0.00000490 -0.00000000 -0.00000000 0.72 -0.00 -0.00
-0.00000000 0.00000490 0.00000000 -0.00 0.72 0.00
-0.00000000 0.00000000 0.00002918 -0.00 0.00 4.29
number of scf cycles = 8
number of bfgs steps = 7
enthalpy old = -25.4994348609 Ry
enthalpy new = -25.4994459783 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0037504320 bohr
new conv_thr = 0.0000000011 Ry
new unit-cell volume = 273.83828 a.u.^3 ( 40.57865 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.593715742 -0.000000000 0.867898095
-0.296857682 0.514172867 0.867898098
-0.296857682 -0.514172867 0.867898098
ATOMIC_POSITIONS (crystal)
As 0.272093399 0.272093387 0.272093387
As -0.272093399 -0.272093387 -0.272093387
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.01070, renormalised to 10.00000
total cpu time spent up to now is 4.4 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 = 2.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.01E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4.5 secs
total energy = -25.49945467 Ry
Harris-Foulkes estimate = -25.50573181 Ry
estimated scf accuracy < 0.00000046 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.61E-09, avg # of iterations = 3.0
total cpu time spent up to now is 4.6 secs
total energy = -25.49945550 Ry
Harris-Foulkes estimate = -25.49945572 Ry
estimated scf accuracy < 0.00000058 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.61E-09, avg # of iterations = 1.0
total cpu time spent up to now is 4.6 secs
total energy = -25.49945546 Ry
Harris-Foulkes estimate = -25.49945553 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.27E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4.7 secs
total energy = -25.49945548 Ry
Harris-Foulkes estimate = -25.49945548 Ry
estimated scf accuracy < 1.7E-09 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.68E-11, avg # of iterations = 3.0
total cpu time spent up to now is 4.7 secs
End of self-consistent calculation
k = 0.0000-0.0000 0.1440 ( 531 PWs) bands (ev):
-7.0960 1.8250 5.6483 5.6483 6.5818 10.0468 10.5988 10.5988
14.5523
k =-0.1404-0.2431 0.2400 ( 522 PWs) bands (ev):
-6.0712 -0.8189 4.0358 5.7242 8.0882 8.3537 9.0739 11.9455
13.9697
k = 0.2807 0.4862-0.0480 ( 520 PWs) bands (ev):
-4.5425 -3.1683 4.6329 4.7962 6.2770 9.3700 9.6908 10.4870
15.7121
k = 0.1404 0.2431 0.0480 ( 525 PWs) bands (ev):
-6.5179 0.2241 4.7703 5.3636 6.7577 9.4710 10.2921 11.5211
13.5048
k =-0.2807-0.0000 0.3361 ( 519 PWs) bands (ev):
-5.6952 -0.5779 3.0044 4.0742 5.3629 10.2438 12.0091 12.0968
13.7959
k = 0.1404 0.7293 0.0480 ( 510 PWs) bands (ev):
-4.1094 -2.5354 1.8903 2.8946 6.2423 9.9569 12.5490 13.7902
14.0829
k = 0.0000 0.4862 0.1440 ( 521 PWs) bands (ev):
-4.9732 -2.1596 2.8503 4.8187 6.1698 9.4584 11.2292 12.2559
13.7577
k = 0.5614 0.0000-0.2400 ( 510 PWs) bands (ev):
-4.4360 -1.8624 1.8903 3.5411 4.1775 9.8451 13.0305 14.3549
15.0118
k = 0.0000-0.0000 0.4321 ( 522 PWs) bands (ev):
-5.8851 -1.5186 5.8246 5.8246 7.0448 8.5213 8.5213 9.6509
15.7759
k = 0.4211 0.7293 0.1440 ( 520 PWs) bands (ev):
-4.8650 -2.0444 2.1492 4.6639 5.9719 10.0933 10.4379 13.2479
15.2823
the Fermi energy is 8.1509 ev
! total energy = -25.49945548 Ry
Harris-Foulkes estimate = -25.49945548 Ry
estimated scf accuracy < 3.2E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 6.90061087 Ry
hartree contribution = 1.18697204 Ry
xc contribution = -6.31753370 Ry
ewald contribution = -27.26958114 Ry
smearing contrib. (-TS) = 0.00007645 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 -0.00001565
atom 2 type 1 force = 0.00000000 -0.00000000 0.00001565
Total force = 0.000022 Total SCF correction = 0.000015
SCF correction compared to forces is large: reduce conv_thr to get better values
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 1.77
0.00000578 0.00000000 -0.00000000 0.85 0.00 -0.00
0.00000000 0.00000578 -0.00000000 0.00 0.85 -0.00
-0.00000000 -0.00000000 0.00002445 -0.00 -0.00 3.60
number of scf cycles = 9
number of bfgs steps = 8
enthalpy old = -25.4994459783 Ry
enthalpy new = -25.4994554792 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0056222850 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 274.28938 a.u.^3 ( 40.64549 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.593700494 -0.000000000 0.869372458
-0.296850057 0.514159662 0.869372461
-0.296850057 -0.514159662 0.869372461
ATOMIC_POSITIONS (crystal)
As 0.272214989 0.272214977 0.272214977
As -0.272214989 -0.272214977 -0.272214977
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.01645, renormalised to 10.00000
total cpu time spent up to now is 4.9 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 = 2.5
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.38E-09, avg # of iterations = 1.4
total cpu time spent up to now is 5.0 secs
total energy = -25.49946189 Ry
Harris-Foulkes estimate = -25.50909192 Ry
estimated scf accuracy < 0.00000091 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.14E-09, avg # of iterations = 3.0
total cpu time spent up to now is 5.1 secs
total energy = -25.49946384 Ry
Harris-Foulkes estimate = -25.49946431 Ry
estimated scf accuracy < 0.00000125 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.14E-09, avg # of iterations = 1.0
total cpu time spent up to now is 5.1 secs
total energy = -25.49946379 Ry
Harris-Foulkes estimate = -25.49946391 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.90E-09, avg # of iterations = 1.0
total cpu time spent up to now is 5.2 secs
total energy = -25.49946378 Ry
Harris-Foulkes estimate = -25.49946381 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.71E-10, avg # of iterations = 2.6
total cpu time spent up to now is 5.2 secs
total energy = -25.49946379 Ry
Harris-Foulkes estimate = -25.49946379 Ry
estimated scf accuracy < 1.8E-09 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.76E-11, avg # of iterations = 1.5
total cpu time spent up to now is 5.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1438 ( 531 PWs) bands (ev):
-7.1086 1.7962 5.6318 5.6318 6.5561 10.0130 10.5737 10.5737
14.5429
k =-0.1404-0.2431 0.2396 ( 522 PWs) bands (ev):
-6.0860 -0.8357 4.0112 5.6977 8.0700 8.3293 9.0671 11.9149
13.9495
k = 0.2807 0.4862-0.0479 ( 520 PWs) bands (ev):
-4.5584 -3.1822 4.6078 4.7740 6.2602 9.3403 9.6784 10.4528
15.6736
k = 0.1404 0.2431 0.0479 ( 525 PWs) bands (ev):
-6.5299 0.2023 4.7539 5.3392 6.7290 9.4486 10.2586 11.4959
13.4862
k =-0.2807 0.0000 0.3355 ( 519 PWs) bands (ev):
-5.7129 -0.5986 2.9841 4.0627 5.3537 10.2179 11.9842 12.0733
13.7848
k = 0.1404 0.7293 0.0479 ( 510 PWs) bands (ev):
-4.1305 -2.5508 1.8795 2.8788 6.2207 9.9396 12.5263 13.7542
14.0551
k = 0.0000 0.4862 0.1438 ( 521 PWs) bands (ev):
-4.9872 -2.1776 2.8316 4.8059 6.1371 9.4373 11.2019 12.2273
13.7357
k = 0.5615 0.0000-0.2396 ( 510 PWs) bands (ev):
-4.4534 -1.8866 1.8825 3.5292 4.1619 9.8157 13.0016 14.3354
14.9744
k = 0.0000 0.0000 0.4313 ( 522 PWs) bands (ev):
-5.9072 -1.5324 5.8069 5.8069 7.0251 8.5122 8.5122 9.6381
15.7452
k = 0.4211 0.7293 0.1438 ( 520 PWs) bands (ev):
-4.8915 -2.0542 2.1358 4.6484 5.9621 10.0801 10.4132 13.2195
15.2589
the Fermi energy is 8.1326 ev
! total energy = -25.49946379 Ry
Harris-Foulkes estimate = -25.49946379 Ry
estimated scf accuracy < 4.4E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 6.87456826 Ry
hartree contribution = 1.19252137 Ry
xc contribution = -6.31617112 Ry
ewald contribution = -27.25045874 Ry
smearing contrib. (-TS) = 0.00007645 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 -0.00027060
atom 2 type 1 force = 0.00000000 0.00000000 0.00027060
Total force = 0.000383 Total SCF correction = 0.000017
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 1.11
0.00000426 -0.00000000 -0.00000000 0.63 -0.00 -0.00
-0.00000000 0.00000426 0.00000000 -0.00 0.63 0.00
-0.00000000 0.00000000 0.00001411 -0.00 0.00 2.08
number of scf cycles = 10
number of bfgs steps = 9
enthalpy old = -25.4994554792 Ry
enthalpy new = -25.4994637914 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0055664058 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 274.73647 a.u.^3 ( 40.71174 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.593685521 -0.000000000 0.870833445
-0.296842571 0.514146695 0.870833447
-0.296842571 -0.514146695 0.870833447
ATOMIC_POSITIONS (crystal)
As 0.272274708 0.272274696 0.272274696
As -0.272274708 -0.272274696 -0.272274696
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.01627, renormalised to 10.00000
total cpu time spent up to now is 5.5 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 = 2.4
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.05E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5.6 secs
total energy = -25.49946516 Ry
Harris-Foulkes estimate = -25.50897545 Ry
estimated scf accuracy < 0.00000084 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.38E-09, avg # of iterations = 3.0
total cpu time spent up to now is 5.6 secs
total energy = -25.49946707 Ry
Harris-Foulkes estimate = -25.49946750 Ry
estimated scf accuracy < 0.00000116 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.38E-09, avg # of iterations = 1.0
total cpu time spent up to now is 5.7 secs
total energy = -25.49946703 Ry
Harris-Foulkes estimate = -25.49946712 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.72E-09, avg # of iterations = 1.0
total cpu time spent up to now is 5.8 secs
total energy = -25.49946700 Ry
Harris-Foulkes estimate = -25.49946704 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.04E-10, avg # of iterations = 2.5
total cpu time spent up to now is 5.8 secs
total energy = -25.49946702 Ry
Harris-Foulkes estimate = -25.49946702 Ry
estimated scf accuracy < 1.9E-09 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.91E-11, avg # of iterations = 1.8
total cpu time spent up to now is 5.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1435 ( 531 PWs) bands (ev):
-7.1196 1.7659 5.6180 5.6180 6.5293 9.9840 10.5498 10.5498
14.5319
k =-0.1404-0.2431 0.2392 ( 522 PWs) bands (ev):
-6.0990 -0.8527 3.9875 5.6762 8.0526 8.3043 9.0560 11.8836
13.9313
k = 0.2807 0.4862-0.0478 ( 520 PWs) bands (ev):
-4.5722 -3.1956 4.5829 4.7557 6.2427 9.3122 9.6620 10.4158
15.6341
k = 0.1404 0.2431 0.0478 ( 525 PWs) bands (ev):
-6.5404 0.1813 4.7400 5.3142 6.7012 9.4226 10.2299 11.4690
13.4652
k =-0.2807 0.0000 0.3349 ( 519 PWs) bands (ev):
-5.7284 -0.6204 2.9667 4.0533 5.3413 10.1968 11.9596 12.0499
13.7692
k = 0.1404 0.7294 0.0478 ( 510 PWs) bands (ev):
-4.1491 -2.5656 1.8694 2.8626 6.1988 9.9211 12.5060 13.7195
14.0253
k = 0.0000 0.4862 0.1435 ( 521 PWs) bands (ev):
-4.9996 -2.1943 2.8155 4.7911 6.1059 9.4122 11.1741 12.2011
13.7137
k = 0.5615 0.0000-0.2392 ( 510 PWs) bands (ev):
-4.4690 -1.9082 1.8722 3.5194 4.1446 9.7908 12.9709 14.3109
14.9354
k = 0.0000 0.0000 0.4306 ( 522 PWs) bands (ev):
-5.9261 -1.5496 5.7926 5.7926 7.0089 8.5016 8.5016 9.6229
15.7156
k = 0.4211 0.7294 0.1435 ( 520 PWs) bands (ev):
-4.9139 -2.0674 2.1244 4.6357 5.9510 10.0652 10.3907 13.1932
15.2339
the Fermi energy is 8.1152 ev
! total energy = -25.49946702 Ry
Harris-Foulkes estimate = -25.49946702 Ry
estimated scf accuracy < 4.4E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 6.85079404 Ry
hartree contribution = 1.19716323 Ry
xc contribution = -6.31462782 Ry
ewald contribution = -27.23287292 Ry
smearing contrib. (-TS) = 0.00007644 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 -0.00018966
atom 2 type 1 force = 0.00000000 0.00000000 0.00018966
Total force = 0.000268 Total SCF correction = 0.000017
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 0.21
0.00000116 -0.00000000 -0.00000000 0.17 -0.00 -0.00
-0.00000000 0.00000116 0.00000000 -0.00 0.17 0.00
-0.00000000 0.00000000 0.00000199 -0.00 0.00 0.29
number of scf cycles = 11
number of bfgs steps = 10
enthalpy old = -25.4994637914 Ry
enthalpy new = -25.4994670164 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0004346788 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 274.77212 a.u.^3 ( 40.71703 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.593685121 -0.000000000 0.870947631
-0.296842371 0.514146348 0.870947634
-0.296842371 -0.514146348 0.870947634
ATOMIC_POSITIONS (crystal)
As 0.272257059 0.272257047 0.272257047
As -0.272257059 -0.272257047 -0.272257047
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.00130, renormalised to 10.00000
total cpu time spent up to now is 6.2 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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.74E-10, avg # of iterations = 3.6
total cpu time spent up to now is 6.3 secs
total energy = -25.49946713 Ry
Harris-Foulkes estimate = -25.50022515 Ry
estimated scf accuracy < 8.6E-09 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.56E-11, avg # of iterations = 3.0
total cpu time spent up to now is 6.4 secs
total energy = -25.49946714 Ry
Harris-Foulkes estimate = -25.49946714 Ry
estimated scf accuracy < 4.6E-09 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.59E-11, avg # of iterations = 1.0
total cpu time spent up to now is 6.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1435 ( 531 PWs) bands (ev):
-7.1200 1.7627 5.6176 5.6176 6.5266 9.9832 10.5481 10.5482
14.5303
k =-0.1404-0.2431 0.2392 ( 522 PWs) bands (ev):
-6.0995 -0.8543 3.9858 5.6761 8.0513 8.3020 9.0533 11.8806
13.9305
k = 0.2807 0.4862-0.0478 ( 520 PWs) bands (ev):
-4.5727 -3.1966 4.5809 4.7555 6.2410 9.3104 9.6591 10.4116
15.6304
k = 0.1404 0.2431 0.0478 ( 525 PWs) bands (ev):
-6.5408 0.1798 4.7397 5.3119 6.6991 9.4191 10.2291 11.4660
13.4625
k =-0.2807 0.0000 0.3349 ( 519 PWs) bands (ev):
-5.7289 -0.6228 2.9661 4.0531 5.3390 10.1966 11.9576 12.0479
13.7662
k = 0.1404 0.7294 0.0478 ( 510 PWs) bands (ev):
-4.1498 -2.5668 1.8688 2.8611 6.1968 9.9191 12.5051 13.7169
14.0220
k = 0.0000 0.4862 0.1435 ( 521 PWs) bands (ev):
-5.0002 -2.1953 2.8151 4.7891 6.1038 9.4087 11.1714 12.1997
13.7118
k = 0.5615 0.0000-0.2392 ( 510 PWs) bands (ev):
-4.4697 -1.9091 1.8704 3.5193 4.1425 9.7903 12.9676 14.3070
14.9314
k = 0.0000 0.0000 0.4306 ( 522 PWs) bands (ev):
-5.9266 -1.5524 5.7926 5.7926 7.0088 8.5001 8.5001 9.6208
15.7135
k = 0.4211 0.7294 0.1435 ( 520 PWs) bands (ev):
-4.9144 -2.0698 2.1241 4.6355 5.9495 10.0632 10.3895 13.1916
15.2312
the Fermi energy is 8.1140 ev
! total energy = -25.49946714 Ry
Harris-Foulkes estimate = -25.49946714 Ry
estimated scf accuracy < 7.1E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 6.84964540 Ry
hartree contribution = 1.19722925 Ry
xc contribution = -6.31443859 Ry
ewald contribution = -27.23197964 Ry
smearing contrib. (-TS) = 0.00007644 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 -0.00005862
atom 2 type 1 force = 0.00000000 0.00000000 0.00005862
Total force = 0.000083 Total SCF correction = 0.000010
SCF correction compared to forces is large: reduce conv_thr to get better values
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 0.07
0.00000043 -0.00000000 -0.00000000 0.06 -0.00 -0.00
-0.00000000 0.00000043 0.00000000 -0.00 0.06 0.00
-0.00000000 0.00000000 0.00000058 -0.00 0.00 0.09
bfgs converged in 12 scf cycles and 11 bfgs steps
(criteria: energy < 1.0E-05, force < 1.0E-04, cell < 5.0E-01)
End of BFGS Geometry Optimization
Final enthalpy = -25.4994671418 Ry
Begin final coordinates
new unit-cell volume = 274.77212 a.u.^3 ( 40.71703 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.593685121 -0.000000000 0.870947631
-0.296842371 0.514146348 0.870947634
-0.296842371 -0.514146348 0.870947634
ATOMIC_POSITIONS (crystal)
As 0.272257059 0.272257047 0.272257047
As -0.272257059 -0.272257047 -0.272257047
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 185 185 60 2337 2337 446
Max 186 186 61 2338 2338 447
Sum 371 371 121 4675 4675 893
bravais-lattice index = 0
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 274.7721 (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) = ( 0.593685 -0.000000 0.870948 )
a(2) = ( -0.296842 0.514146 0.870948 )
a(3) = ( -0.296842 -0.514146 0.870948 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.122930 -0.000000 0.382725 )
b(2) = ( -0.561465 0.972486 0.382725 )
b(3) = ( -0.561465 -0.972486 0.382725 )
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 0.7113649 )
2 As tau( 2) = ( -0.0000001 0.0000000 -0.7113649 )
number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.1435218), wk = 0.0625000
k( 2) = ( -0.1403662 -0.2431214 0.2392031), wk = 0.1875000
k( 3) = ( 0.2807325 0.4862429 -0.0478407), wk = 0.1875000
k( 4) = ( 0.1403662 0.2431214 0.0478406), wk = 0.1875000
k( 5) = ( -0.2807325 0.0000000 0.3348843), wk = 0.1875000
k( 6) = ( 0.1403662 0.7293643 0.0478406), wk = 0.3750000
k( 7) = ( 0.0000000 0.4862429 0.1435218), wk = 0.3750000
k( 8) = ( 0.5614650 0.0000000 -0.2392031), wk = 0.1875000
k( 9) = ( 0.0000000 0.0000000 0.4305655), wk = 0.0625000
k( 10) = ( 0.4210987 0.7293643 0.1435218), wk = 0.1875000
Dense grid: 4675 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 2.08Mb
Estimated total allocated dynamical RAM > 4.17Mb
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 6.8 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 = 11.1
total cpu time spent up to now is 7.1 secs
total energy = -25.50068169 Ry
Harris-Foulkes estimate = -25.50280761 Ry
estimated scf accuracy < 0.01040035 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-04, avg # of iterations = 1.0
total cpu time spent up to now is 7.1 secs
total energy = -25.50080524 Ry
Harris-Foulkes estimate = -25.50099151 Ry
estimated scf accuracy < 0.00082266 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.23E-06, avg # of iterations = 1.0
total cpu time spent up to now is 7.2 secs
total energy = -25.50084094 Ry
Harris-Foulkes estimate = -25.50086041 Ry
estimated scf accuracy < 0.00003689 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.69E-07, avg # of iterations = 2.1
total cpu time spent up to now is 7.3 secs
total energy = -25.50085018 Ry
Harris-Foulkes estimate = -25.50085022 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.94E-09, avg # of iterations = 2.2
total cpu time spent up to now is 7.4 secs
total energy = -25.50085030 Ry
Harris-Foulkes estimate = -25.50085030 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.28E-10, avg # of iterations = 2.2
total cpu time spent up to now is 7.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1435 ( 567 PWs) bands (ev):
-7.1197 1.7623 5.6174 5.6174 6.5241 9.9823 10.5476 10.5476
14.5301
k =-0.1404-0.2431 0.2392 ( 579 PWs) bands (ev):
-6.0997 -0.8551 3.9849 5.6754 8.0488 8.2988 9.0528 11.8793
13.9293
k = 0.2807 0.4862-0.0478 ( 582 PWs) bands (ev):
-4.5731 -3.1971 4.5793 4.7544 6.2384 9.3084 9.6580 10.4097
15.6293
k = 0.1404 0.2431 0.0478 ( 581 PWs) bands (ev):
-6.5408 0.1781 4.7389 5.3105 6.6970 9.4175 10.2277 11.4650
13.4618
k =-0.2807 0.0000 0.3349 ( 579 PWs) bands (ev):
-5.7293 -0.6238 2.9653 4.0521 5.3378 10.1952 11.9549 12.0456
13.7636
k = 0.1404 0.7294 0.0478 ( 579 PWs) bands (ev):
-4.1504 -2.5677 1.8677 2.8599 6.1949 9.9170 12.5032 13.7126
14.0184
k = 0.0000 0.4862 0.1435 ( 574 PWs) bands (ev):
-5.0004 -2.1954 2.8143 4.7880 6.1021 9.4073 11.1691 12.1977
13.7103
k = 0.5615 0.0000-0.2392 ( 585 PWs) bands (ev):
-4.4705 -1.9106 1.8691 3.5181 4.1407 9.7886 12.9650 14.3028
14.9256
k = 0.0000 0.0000 0.4306 ( 592 PWs) bands (ev):
-5.9271 -1.5533 5.7910 5.7910 7.0052 8.4994 8.4994 9.6156
15.7102
k = 0.4211 0.7294 0.1435 ( 583 PWs) bands (ev):
-4.9148 -2.0712 2.1231 4.6345 5.9481 10.0620 10.3867 13.1878
15.2303
the Fermi energy is 8.1114 ev
! total energy = -25.50085031 Ry
Harris-Foulkes estimate = -25.50085031 Ry
estimated scf accuracy < 7.9E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 6.84794426 Ry
hartree contribution = 1.19788936 Ry
xc contribution = -6.31478085 Ry
ewald contribution = -27.23197952 Ry
smearing contrib. (-TS) = 0.00007644 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 -0.00005381
atom 2 type 1 force = 0.00000000 0.00000000 0.00005381
Total force = 0.000076 Total SCF correction = 0.000012
SCF correction compared to forces is large: reduce conv_thr to get better values
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -0.06
-0.00000207 -0.00000000 0.00000000 -0.30 -0.00 0.00
-0.00000000 -0.00000207 -0.00000000 -0.00 -0.30 -0.00
0.00000000 -0.00000000 0.00000288 0.00 -0.00 0.42
Writing output data file pwscf.save
init_run : 0.18s CPU 0.19s WALL ( 2 calls)
electrons : 4.98s CPU 5.05s WALL ( 13 calls)
update_pot : 0.72s CPU 0.71s WALL ( 11 calls)
forces : 0.32s CPU 0.33s WALL ( 13 calls)
stress : 0.67s CPU 0.68s WALL ( 13 calls)
Called by init_run:
wfcinit : 0.04s CPU 0.05s WALL ( 2 calls)
potinit : 0.04s CPU 0.04s WALL ( 2 calls)
Called by electrons:
c_bands : 4.23s CPU 4.28s WALL ( 78 calls)
sum_band : 0.64s CPU 0.66s WALL ( 78 calls)
v_of_rho : 0.06s CPU 0.07s WALL ( 85 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 78 calls)
Called by c_bands:
init_us_2 : 0.08s CPU 0.10s WALL ( 1840 calls)
cegterg : 4.16s CPU 4.20s WALL ( 780 calls)
Called by sum_band:
Called by *egterg:
h_psi : 3.23s CPU 3.26s WALL ( 2565 calls)
g_psi : 0.01s CPU 0.01s WALL ( 1765 calls)
cdiaghg : 0.32s CPU 0.34s WALL ( 2375 calls)
Called by h_psi:
h_psi:pot : 3.22s CPU 3.25s WALL ( 2565 calls)
h_psi:calbec : 0.09s CPU 0.09s WALL ( 2565 calls)
vloc_psi : 3.06s CPU 3.08s WALL ( 2565 calls)
add_vuspsi : 0.07s CPU 0.07s WALL ( 2565 calls)
General routines
calbec : 0.12s CPU 0.13s WALL ( 3215 calls)
fft : 0.06s CPU 0.06s WALL ( 415 calls)
fftw : 3.37s CPU 3.37s WALL ( 44052 calls)
davcio : 0.00s CPU 0.00s WALL ( 20 calls)
Parallel routines
fft_scatter : 0.66s CPU 0.59s WALL ( 44467 calls)
PWSCF : 7.51s CPU 7.61s WALL
This run was terminated on: 16: 4:37 9Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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