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Program PWSCF v.6.7GPU starts on 2Feb2021 at 13:38:42
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Reading input from vc-relax5.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 86 86 30 1039 1039 208
Max 88 88 31 1040 1040 209
Sum 349 349 121 4159 4159 833
Using Slab Decomposition
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
scf convergence threshold = 1.0E-07
mixing beta = 0.7000
number of iterations used = 8 plain mixing
energy convergence thresh.= 1.0E-04
force convergence thresh. = 1.0E-03
press convergence thresh. = 5.0E-01
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
nstep = 50
celldm(1)= 7.010336 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.580130 0.000000 0.814524 )
a(2) = ( -0.290065 0.502407 0.814524 )
a(3) = ( -0.290065 -0.502407 0.814524 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.149169 0.000000 0.409237 )
b(2) = ( -0.574584 0.995209 0.409237 )
b(3) = ( -0.574584 -0.995209 0.409237 )
PseudoPot. # 1 for As read from file:
/home/giannozz/q-e-dev/test-suite/..//pseudo/As.pz-bhs.UPF
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
As 5.00 74.90000 As( 1.00)
Starting magnetic structure
atomic species magnetization
As 0.100
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.0000001 0.0000000 0.7086605 )
2 As tau( 2) = ( -0.0000001 0.0000000 -0.7086605 )
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.1534638), wk = 0.0312500
k( 2) = ( -0.1436461 -0.2488023 0.2557731), wk = 0.0937500
k( 3) = ( 0.2872922 0.4976046 -0.0511547), wk = 0.0937500
k( 4) = ( 0.1436461 0.2488023 0.0511546), wk = 0.0937500
k( 5) = ( -0.2872922 0.0000000 0.3580823), wk = 0.0937500
k( 6) = ( 0.1436461 0.7464070 0.0511546), wk = 0.1875000
k( 7) = ( 0.0000000 0.4976046 0.1534638), wk = 0.1875000
k( 8) = ( 0.5745844 0.0000000 -0.2557731), wk = 0.0937500
k( 9) = ( 0.0000000 0.0000000 0.4603915), wk = 0.0312500
k( 10) = ( 0.4309383 0.7464070 0.1534638), wk = 0.0937500
Dense grid: 4159 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 1.80 MB
Estimated total dynamical RAM > 7.21 MB
Generating pointlists ...
new r_m : 0.2547 (alat units) 1.7858 (a.u.) for type 1
Initial potential from superposition of free atoms
starting charge 9.99960, renormalised to 10.00000
Starting wfcs are 8 randomized atomic wfcs + 1 random wfcs
total cpu time spent up to now is 0.1 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.71E-04, avg # of iterations = 1.4
total cpu time spent up to now is 0.3 secs
total energy = -25.43917847 Ry
estimated scf accuracy < 0.01727074 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.03 Bohr mag/cell
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.73E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -25.44010935 Ry
estimated scf accuracy < 0.00105373 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.05E-05, avg # of iterations = 2.1
total cpu time spent up to now is 0.4 secs
total energy = -25.44015782 Ry
estimated scf accuracy < 0.00000641 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.41E-08, avg # of iterations = 3.1
total cpu time spent up to now is 0.4 secs
total energy = -25.44016727 Ry
estimated scf accuracy < 0.00000068 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.81E-09, avg # of iterations = 1.5
Magnetic moment per site:
atom: 1 charge: 2.3753 magn: 0.0001 constr: 0.0000
atom: 2 charge: 2.3753 magn: 0.0001 constr: 0.0000
total cpu time spent up to now is 0.5 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.1535 ( 531 PWs) bands (ev):
-6.9962 4.5195 5.9665 5.9665 8.4356 11.0401 11.7601 11.7601
16.5646
k =-0.1436-0.2488 0.2558 ( 522 PWs) bands (ev):
-5.9252 0.3915 5.3511 5.6499 9.2994 10.5302 11.7006 13.5630
15.7167
k = 0.2873 0.4976-0.0512 ( 520 PWs) bands (ev):
-4.3492 -2.4706 4.7882 6.1553 7.8795 10.8147 12.5849 13.8261
17.7261
k = 0.1436 0.2488 0.0512 ( 525 PWs) bands (ev):
-6.3697 1.3040 4.9858 7.1720 8.5434 10.8047 12.4701 13.9611
15.3510
k =-0.2873 0.0000 0.3581 ( 519 PWs) bands (ev):
-5.5430 1.1262 3.5657 4.2976 7.5159 10.4215 13.7073 13.7745
16.9046
k = 0.1436 0.7464 0.0512 ( 510 PWs) bands (ev):
-3.8396 -1.8102 2.3270 4.2466 8.0538 11.6202 13.3234 15.7201
17.3489
k = 0.0000 0.4976 0.1535 ( 521 PWs) bands (ev):
-4.7127 -1.4725 3.0015 6.6925 7.7776 12.3033 13.0673 13.4304
16.0961
k = 0.5746 0.0000-0.2558 ( 510 PWs) bands (ev):
-4.0544 -1.5064 3.7083 3.7297 6.0243 10.0592 15.9111 17.7149
18.4774
k = 0.0000 0.0000 0.4604 ( 522 PWs) bands (ev):
-5.8588 0.8361 5.8838 5.8838 7.4109 10.0627 10.0628 12.1192
17.3946
k = 0.4309 0.7464 0.1535 ( 520 PWs) bands (ev):
-4.8496 -0.0499 2.4337 4.7829 7.5088 11.6825 12.0642 14.4758
17.7702
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.1535 ( 531 PWs) bands (ev):
-6.9957 4.5202 5.9671 5.9671 8.4360 11.0405 11.7604 11.7604
16.5645
k =-0.1436-0.2488 0.2558 ( 522 PWs) bands (ev):
-5.9246 0.3921 5.3514 5.6505 9.2998 10.5307 11.7008 13.5634
15.7172
k = 0.2873 0.4976-0.0512 ( 520 PWs) bands (ev):
-4.3486 -2.4701 4.7887 6.1555 7.8798 10.8151 12.5851 13.8263
17.7262
k = 0.1436 0.2488 0.0512 ( 525 PWs) bands (ev):
-6.3692 1.3047 4.9863 7.1724 8.5437 10.8050 12.4705 13.9616
15.3510
k =-0.2873 0.0000 0.3581 ( 519 PWs) bands (ev):
-5.5424 1.1269 3.5659 4.2981 7.5161 10.4217 13.7079 13.7750
16.9047
k = 0.1436 0.7464 0.0512 ( 510 PWs) bands (ev):
-3.8390 -1.8096 2.3273 4.2468 8.0542 11.6206 13.3234 15.7205
17.3493
k = 0.0000 0.4976 0.1535 ( 521 PWs) bands (ev):
-4.7121 -1.4718 3.0018 6.6928 7.7780 12.3036 13.0678 13.4305
16.0964
k = 0.5746 0.0000-0.2558 ( 510 PWs) bands (ev):
-4.0538 -1.5058 3.7087 3.7298 6.0244 10.0593 15.9117 17.7154
18.4779
k = 0.0000 0.0000 0.4604 ( 522 PWs) bands (ev):
-5.8582 0.8364 5.8844 5.8844 7.4113 10.0630 10.0630 12.1195
17.3944
k = 0.4309 0.7464 0.1535 ( 520 PWs) bands (ev):
-4.8489 -0.0494 2.4338 4.7834 7.5090 11.6831 12.0645 14.4763
17.7701
the Fermi energy is 9.6631 ev
! total energy = -25.44016739 Ry
estimated scf accuracy < 0.00000002 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.44016739 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 7.72807218 Ry
hartree contribution = 1.22171853 Ry
xc contribution = -6.50442833 Ry
ewald contribution = -27.88552977 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 -0.12673003
atom 2 type 1 force = 0.00000000 0.00000000 0.12673003
Total force = 0.179223 Total SCF correction = 0.000021
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 217.56
0.00172505 -0.00000000 -0.00000000 253.76 -0.00 -0.00
0.00000000 0.00172505 0.00000000 0.00 253.76 0.00
-0.00000000 0.00000000 0.00098673 -0.00 0.00 145.15
BFGS Geometry Optimization
Energy error = 0.0E+00
Gradient error = 1.3E-01
Cell gradient error = 2.4E-03
number of scf cycles = 1
number of bfgs steps = 0
enthalpy new = -24.6061701372 Ry
new trust radius = 0.1889268720 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 211.67958 a.u.^3 ( 31.36768 Ang^3 )
density = 7.93010 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.555852867 0.000000000 0.765404415
-0.277926260 0.481382658 0.765404421
-0.277926260 -0.481382658 0.765404421
ATOMIC_POSITIONS (crystal)
As 0.2826119841 0.2826119792 0.2826119792
As -0.2826119841 -0.2826119792 -0.2826119792
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 8.40847, renormalised to 10.00000
Generating pointlists ...
new r_m : 0.2486 (alat units) 1.7428 (a.u.) for type 1
total cpu time spent up to now is 0.5 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.1
total cpu time spent up to now is 0.6 secs
WARNING: integrated charge= 10.00093653, expected= 10.00000000
total energy = -25.38255029 Ry
estimated scf accuracy < 0.02070343 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.07E-04, avg # of iterations = 2.6
total cpu time spent up to now is 0.7 secs
WARNING: integrated charge= 10.00051210, expected= 10.00000000
total energy = -25.40144217 Ry
estimated scf accuracy < 0.00632383 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.32E-05, avg # of iterations = 1.1
total cpu time spent up to now is 0.8 secs
WARNING: integrated charge= 10.00020145, expected= 10.00000000
total energy = -25.40165146 Ry
estimated scf accuracy < 0.00065774 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.58E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
WARNING: integrated charge= 10.00000758, expected= 10.00000000
total energy = -25.40169444 Ry
estimated scf accuracy < 0.00005115 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.11E-07, avg # of iterations = 2.8
total cpu time spent up to now is 0.9 secs
WARNING: integrated charge= 10.00000295, expected= 10.00000000
total energy = -25.40171935 Ry
estimated scf accuracy < 0.00000331 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.31E-08, avg # of iterations = 1.3
total cpu time spent up to now is 1.0 secs
total energy = -25.40171849 Ry
estimated scf accuracy < 0.00000165 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.65E-08, avg # of iterations = 2.0
Magnetic moment per site:
atom: 1 charge: 2.3049 magn: -0.0000 constr: 0.0000
atom: 2 charge: 2.3049 magn: -0.0000 constr: 0.0000
total cpu time spent up to now is 1.0 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.1633 ( 531 PWs) bands (ev):
-5.9364 7.0816 8.2030 8.2030 11.2575 13.8352 14.3549 14.3549
18.4328
k =-0.1499-0.2597 0.2722 ( 522 PWs) bands (ev):
-4.6711 2.2292 7.2114 8.1033 11.9022 13.1325 13.4297 16.5286
18.1830
k = 0.2998 0.5193-0.0544 ( 520 PWs) bands (ev):
-2.8546 -0.9761 6.9927 7.9652 10.0190 13.7452 14.3119 16.3162
20.8097
k = 0.1499 0.2597 0.0544 ( 525 PWs) bands (ev):
-5.2652 3.5948 7.0488 9.3436 10.6444 13.7218 15.1483 16.5915
18.0161
k =-0.2998 0.0000 0.3811 ( 519 PWs) bands (ev):
-4.1318 3.3397 5.1345 6.0873 9.0179 12.9444 16.5253 17.0156
19.1494
k = 0.1499 0.7790 0.0544 ( 510 PWs) bands (ev):
-2.0531 -0.0683 3.6590 5.6372 10.0893 14.2393 15.7478 18.9066
20.2710
k = 0.0000 0.5193 0.1633 ( 521 PWs) bands (ev):
-3.3503 0.4109 4.7590 8.2219 10.1017 14.6100 15.9236 16.2637
18.6222
k = 0.5997 0.0000-0.2722 ( 510 PWs) bands (ev):
-2.4286 0.5234 4.8725 5.4347 7.5390 12.5231 18.7263 20.6431
21.7469
k = 0.0000 0.0000 0.4899 ( 522 PWs) bands (ev):
-4.3324 1.9781 8.1314 8.1314 10.5513 11.9544 11.9544 14.3763
20.4089
k = 0.4498 0.7790 0.1633 ( 520 PWs) bands (ev):
-3.0358 1.3412 3.7839 6.7672 9.3535 14.2215 14.7916 17.7406
20.1078
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.1633 ( 531 PWs) bands (ev):
-5.9364 7.0816 8.2030 8.2030 11.2575 13.8352 14.3549 14.3549
18.4328
k =-0.1499-0.2597 0.2722 ( 522 PWs) bands (ev):
-4.6711 2.2292 7.2114 8.1033 11.9021 13.1325 13.4297 16.5286
18.1830
k = 0.2998 0.5193-0.0544 ( 520 PWs) bands (ev):
-2.8546 -0.9761 6.9927 7.9652 10.0190 13.7452 14.3119 16.3162
20.8097
k = 0.1499 0.2597 0.0544 ( 525 PWs) bands (ev):
-5.2652 3.5948 7.0488 9.3436 10.6444 13.7218 15.1483 16.5915
18.0161
k =-0.2998 0.0000 0.3811 ( 519 PWs) bands (ev):
-4.1318 3.3397 5.1345 6.0873 9.0179 12.9444 16.5253 17.0156
19.1494
k = 0.1499 0.7790 0.0544 ( 510 PWs) bands (ev):
-2.0531 -0.0683 3.6590 5.6372 10.0893 14.2393 15.7478 18.9066
20.2710
k = 0.0000 0.5193 0.1633 ( 521 PWs) bands (ev):
-3.3503 0.4109 4.7590 8.2219 10.1017 14.6100 15.9236 16.2637
18.6222
k = 0.5997 0.0000-0.2722 ( 510 PWs) bands (ev):
-2.4286 0.5234 4.8725 5.4347 7.5390 12.5231 18.7263 20.6431
21.7469
k = 0.0000 0.0000 0.4899 ( 522 PWs) bands (ev):
-4.3324 1.9781 8.1313 8.1314 10.5513 11.9544 11.9544 14.3763
20.4089
k = 0.4498 0.7790 0.1633 ( 520 PWs) bands (ev):
-3.0358 1.3412 3.7839 6.7672 9.3535 14.2215 14.7916 17.7406
20.1078
the Fermi energy is 11.9324 ev
! total energy = -25.40171873 Ry
estimated scf accuracy < 3.6E-09 Ry
smearing contrib. (-TS) = -0.00012832 Ry
internal energy E=F+TS = -25.40159041 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 9.92280999 Ry
hartree contribution = 0.89896367 Ry
xc contribution = -6.68605039 Ry
ewald contribution = -29.53731368 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.13937566
atom 2 type 1 force = 0.00000000 0.00000000 0.13937566
Total force = 0.197107 Total SCF correction = 0.000043
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 444.76
0.00333078 0.00000000 -0.00000000 489.97 0.00 -0.00
0.00000000 0.00333078 0.00000000 0.00 489.97 0.00
-0.00000000 0.00000000 0.00240876 -0.00 0.00 354.34
Energy error = 7.6E-02
Gradient error = 1.4E-01
Cell gradient error = 9.9E-04
number of scf cycles = 2
number of bfgs steps = 1
enthalpy old = -24.6061701372 Ry
enthalpy new = -24.6822344712 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.3017468397 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 183.06946 a.u.^3 ( 27.12810 Ang^3 )
density = 9.16941 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.539896045 0.000000000 0.701660929
-0.269947884 0.467563644 0.701660956
-0.269947884 -0.467563644 0.701660956
ATOMIC_POSITIONS (crystal)
As 0.2638667238 0.2638667067 0.2638667067
As -0.2638667238 -0.2638667067 -0.2638667067
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 8.43726, renormalised to 10.00000
Generating pointlists ...
total cpu time spent up to now is 1.0 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.1
total cpu time spent up to now is 1.2 secs
total energy = -25.34481858 Ry
estimated scf accuracy < 0.01762554 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.76E-04, avg # of iterations = 2.1
total cpu time spent up to now is 1.3 secs
total energy = -25.35407774 Ry
estimated scf accuracy < 0.00290311 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.90E-05, avg # of iterations = 1.1
total cpu time spent up to now is 1.3 secs
total energy = -25.35416420 Ry
estimated scf accuracy < 0.00027636 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.76E-06, avg # of iterations = 2.1
total cpu time spent up to now is 1.4 secs
total energy = -25.35420438 Ry
estimated scf accuracy < 0.00001377 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.38E-07, avg # of iterations = 2.1
total cpu time spent up to now is 1.5 secs
total energy = -25.35420538 Ry
estimated scf accuracy < 0.00000074 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.35E-09, avg # of iterations = 2.5
Magnetic moment per site:
atom: 1 charge: 2.3526 magn: -0.0000 constr: 0.0000
atom: 2 charge: 2.3526 magn: -0.0000 constr: 0.0000
total cpu time spent up to now is 1.5 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.1781 ( 531 PWs) bands (ev):
-4.6218 9.9089 10.7855 10.7855 14.3203 17.6775 17.6775 17.9863
19.7682
k =-0.1544-0.2673 0.2969 ( 522 PWs) bands (ev):
-3.1172 4.1006 9.8067 11.8565 14.1808 14.3268 16.3447 19.7327
21.1332
k = 0.3087 0.5347-0.0594 ( 520 PWs) bands (ev):
-1.0954 0.6878 9.9519 10.4588 11.9418 15.7368 17.5210 19.6548
24.8201
k = 0.1544 0.2673 0.0594 ( 525 PWs) bands (ev):
-3.9473 6.2396 9.4898 11.3869 13.3880 17.6794 18.5268 19.3161
20.5511
k =-0.3087 0.0000 0.4157 ( 519 PWs) bands (ev):
-2.3111 5.6903 7.7020 8.0141 9.9702 16.1586 19.4674 20.3776
20.8684
k = 0.1544 0.8020 0.0594 ( 510 PWs) bands (ev):
0.3781 1.7705 5.1112 7.3105 12.5949 16.6425 18.2748 23.1543
23.6038
k = 0.0000 0.5347 0.1781 ( 521 PWs) bands (ev):
-1.7616 2.5233 7.2618 9.5040 13.4571 16.6295 19.1857 19.8664
21.3091
k = 0.6174 0.0000-0.2969 ( 510 PWs) bands (ev):
-0.4695 3.6355 5.4639 7.3419 9.0965 15.9616 21.7252 22.8389
25.5554
k = 0.0000 0.0000 0.5344 ( 522 PWs) bands (ev):
-2.1727 3.2584 10.8635 10.8635 13.5230 13.5230 13.8754 15.9340
24.4435
k = 0.4631 0.8020 0.1781 ( 520 PWs) bands (ev):
-0.1140 2.1264 5.6200 9.0747 10.9281 16.1621 18.1773 21.5516
22.8785
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.1781 ( 531 PWs) bands (ev):
-4.6218 9.9089 10.7855 10.7855 14.3203 17.6775 17.6775 17.9863
19.7682
k =-0.1544-0.2673 0.2969 ( 522 PWs) bands (ev):
-3.1172 4.1006 9.8067 11.8565 14.1808 14.3268 16.3447 19.7327
20.6957
k = 0.3087 0.5347-0.0594 ( 520 PWs) bands (ev):
-1.0954 0.6878 9.9519 10.4588 11.9418 15.7368 17.5210 19.6548
24.8201
k = 0.1544 0.2673 0.0594 ( 525 PWs) bands (ev):
-3.9473 6.2396 9.4898 11.3869 13.3880 17.6794 18.5268 19.3161
20.5511
k =-0.3087 0.0000 0.4157 ( 519 PWs) bands (ev):
-2.3111 5.6903 7.7020 8.0141 9.9702 16.1586 19.4674 20.3776
20.8684
k = 0.1544 0.8020 0.0594 ( 510 PWs) bands (ev):
0.3781 1.7705 5.1112 7.3105 12.5949 16.6425 18.2748 23.1543
23.6038
k = 0.0000 0.5347 0.1781 ( 521 PWs) bands (ev):
-1.7616 2.5233 7.2618 9.5040 13.4571 16.6295 19.1857 19.8664
21.3091
k = 0.6174 0.0000-0.2969 ( 510 PWs) bands (ev):
-0.4695 3.6355 5.4639 7.3419 9.0965 15.9616 21.7252 22.8389
25.5554
k = 0.0000 0.0000 0.5344 ( 522 PWs) bands (ev):
-2.1727 3.2584 10.8635 10.8635 13.5230 13.5230 13.8754 15.9340
24.4435
k = 0.4631 0.8020 0.1781 ( 520 PWs) bands (ev):
-0.1140 2.1264 5.6200 9.0747 10.9281 16.1621 18.1773 21.5516
22.8785
the Fermi energy is 14.1957 ev
! total energy = -25.35420557 Ry
estimated scf accuracy < 5.9E-09 Ry
smearing contrib. (-TS) = -0.00008427 Ry
internal energy E=F+TS = -25.35412130 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 12.37336118 Ry
hartree contribution = 0.55979562 Ry
xc contribution = -6.86667362 Ry
ewald contribution = -31.42060448 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.06410384
atom 2 type 1 force = 0.00000000 0.00000000 0.06410384
Total force = 0.090657 Total SCF correction = 0.000067
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 680.44
0.00459503 0.00000000 -0.00000000 675.95 0.00 -0.00
-0.00000000 0.00459503 0.00000000 -0.00 675.95 0.00
-0.00000000 0.00000000 0.00468665 -0.00 0.00 689.43
Energy error = 5.0E-02
Gradient error = 6.4E-02
Cell gradient error = 1.3E-03
number of scf cycles = 3
number of bfgs steps = 2
enthalpy old = -24.6822344712 Ry
enthalpy new = -24.7319651129 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0719036457 bohr
new conv_thr = 0.0000000641 Ry
new unit-cell volume = 190.16065 a.u.^3 ( 28.17890 Ang^3 )
density = 8.82748 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.546577439 -0.000000000 0.711129853
-0.273288591 0.473349901 0.711129889
-0.273288591 -0.473349901 0.711129889
ATOMIC_POSITIONS (crystal)
As 0.2589940952 0.2589940749 0.2589940749
As -0.2589940952 -0.2589940749 -0.2589940749
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.37289, renormalised to 10.00000
Generating pointlists ...
total cpu time spent up to now is 1.6 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.7
total cpu time spent up to now is 1.7 secs
total energy = -25.38977408 Ry
estimated scf accuracy < 0.00086493 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.65E-06, avg # of iterations = 2.1
total cpu time spent up to now is 1.8 secs
total energy = -25.39022332 Ry
estimated scf accuracy < 0.00017090 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.71E-06, avg # of iterations = 1.1
total cpu time spent up to now is 1.8 secs
total energy = -25.39023801 Ry
estimated scf accuracy < 0.00001683 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.68E-07, avg # of iterations = 1.3
total cpu time spent up to now is 1.9 secs
total energy = -25.39023964 Ry
estimated scf accuracy < 0.00000078 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.78E-09, avg # of iterations = 2.9
total cpu time spent up to now is 1.9 secs
total energy = -25.39024001 Ry
estimated scf accuracy < 0.00000008 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.52E-10, avg # of iterations = 1.0
Magnetic moment per site:
atom: 1 charge: 2.3051 magn: -0.0000 constr: 0.0000
atom: 2 charge: 2.3051 magn: -0.0000 constr: 0.0000
total cpu time spent up to now is 2.0 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.1758 ( 531 PWs) bands (ev):
-4.8194 9.0308 10.2834 10.2834 13.3633 17.0788 17.0788 17.4635
18.9629
k =-0.1525-0.2641 0.2930 ( 522 PWs) bands (ev):
-3.3502 3.6003 9.2286 11.6250 13.1484 13.5914 15.4249 19.1745
20.0862
k = 0.3049 0.5282-0.0586 ( 520 PWs) bands (ev):
-1.3708 0.3042 9.5733 9.9095 11.2120 14.8608 16.7347 18.6028
23.9950
k = 0.1525 0.2641 0.0586 ( 525 PWs) bands (ev):
-4.1626 5.6778 9.0500 10.6824 12.7396 16.7403 17.9253 18.4129
19.3749
k =-0.3049 0.0000 0.4101 ( 519 PWs) bands (ev):
-2.5642 4.9826 7.4075 7.6119 9.1985 15.7774 18.6852 19.3935
19.7772
k = 0.1525 0.7922 0.0586 ( 510 PWs) bands (ev):
0.0495 1.3382 4.7642 6.7981 11.8965 15.8352 17.7098 22.2418
22.5674
k = 0.0000 0.5282 0.1758 ( 521 PWs) bands (ev):
-2.0355 2.0870 6.9300 8.8413 12.8281 15.6368 18.5868 18.9905
20.3183
k = 0.6099 0.0000-0.2930 ( 510 PWs) bands (ev):
-0.8091 3.4129 4.7270 6.9659 8.4741 15.5471 20.7299 21.5690
24.3843
k = 0.0000 0.0000 0.5273 ( 522 PWs) bands (ev):
-2.4024 2.6579 10.4493 10.4493 12.8311 12.8311 13.2318 14.9809
23.5684
k = 0.4574 0.7922 0.1758 ( 520 PWs) bands (ev):
-0.3036 1.4324 5.3216 8.6729 10.2598 15.3862 17.3842 20.6460
22.2438
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.1758 ( 531 PWs) bands (ev):
-4.8194 9.0308 10.2834 10.2834 13.3633 17.0788 17.0788 17.4635
18.9629
k =-0.1525-0.2641 0.2930 ( 522 PWs) bands (ev):
-3.3502 3.6003 9.2286 11.6250 13.1484 13.5914 15.4249 19.1746
20.1072
k = 0.3049 0.5282-0.0586 ( 520 PWs) bands (ev):
-1.3708 0.3042 9.5733 9.9095 11.2120 14.8608 16.7347 18.6028
23.9950
k = 0.1525 0.2641 0.0586 ( 525 PWs) bands (ev):
-4.1626 5.6778 9.0500 10.6824 12.7396 16.7403 17.9253 18.4129
19.3749
k =-0.3049 0.0000 0.4101 ( 519 PWs) bands (ev):
-2.5642 4.9826 7.4075 7.6119 9.1985 15.7774 18.6852 19.3935
19.7772
k = 0.1525 0.7922 0.0586 ( 510 PWs) bands (ev):
0.0495 1.3382 4.7642 6.7981 11.8965 15.8352 17.7098 22.2418
22.5674
k = 0.0000 0.5282 0.1758 ( 521 PWs) bands (ev):
-2.0355 2.0870 6.9300 8.8413 12.8281 15.6368 18.5868 18.9905
20.3183
k = 0.6099 0.0000-0.2930 ( 510 PWs) bands (ev):
-0.8091 3.4129 4.7270 6.9659 8.4741 15.5471 20.7299 21.5690
24.3843
k = 0.0000 0.0000 0.5273 ( 522 PWs) bands (ev):
-2.4024 2.6579 10.4493 10.4493 12.8311 12.8311 13.2318 14.9809
23.5684
k = 0.4574 0.7922 0.1758 ( 520 PWs) bands (ev):
-0.3036 1.4324 5.3216 8.6729 10.2598 15.3862 17.3842 20.6460
22.2438
the Fermi energy is 13.1963 ev
! total energy = -25.39024001 Ry
estimated scf accuracy < 6.3E-09 Ry
smearing contrib. (-TS) = -0.00001493 Ry
internal energy E=F+TS = -25.39022508 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 11.89750287 Ry
hartree contribution = 0.57907256 Ry
xc contribution = -6.79968942 Ry
ewald contribution = -31.06711109 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.04260678
atom 2 type 1 force = 0.00000000 0.00000000 0.04260678
Total force = 0.060255 Total SCF correction = 0.000014
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 525.81
0.00338894 -0.00000000 -0.00000000 498.53 -0.00 -0.00
0.00000000 0.00338894 0.00000000 0.00 498.53 0.00
-0.00000000 0.00000000 0.00394522 -0.00 0.00 580.36
Energy error = 1.2E-02
Gradient error = 4.3E-02
Cell gradient error = 5.5E-04
number of scf cycles = 4
number of bfgs steps = 3
enthalpy old = -24.7319651129 Ry
enthalpy new = -24.7438971090 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.1603227714 bohr
new conv_thr = 0.0000000426 Ry
new unit-cell volume = 191.28870 a.u.^3 ( 28.34606 Ang^3 )
density = 8.77543 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.545407251 0.000000000 0.718421220
-0.272703523 0.472336488 0.718421271
-0.272703523 -0.472336488 0.718421271
ATOMIC_POSITIONS (crystal)
As 0.2482743122 0.2482742848 0.2482742848
As -0.2482743122 -0.2482742848 -0.2482742848
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.05897, renormalised to 10.00000
Generating pointlists ...
total cpu time spent up to now is 2.0 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 8.4
total cpu time spent up to now is 2.2 secs
total energy = -25.40059283 Ry
estimated scf accuracy < 0.00125341 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.25E-05, avg # of iterations = 1.0
total cpu time spent up to now is 2.2 secs
total energy = -25.40059477 Ry
estimated scf accuracy < 0.00009417 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.42E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.3 secs
total energy = -25.40059659 Ry
estimated scf accuracy < 0.00000004 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.33E-10, avg # of iterations = 4.0
total cpu time spent up to now is 2.4 secs
total energy = -25.40059726 Ry
estimated scf accuracy < 0.00000005 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.33E-10, avg # of iterations = 1.0
Magnetic moment per site:
atom: 1 charge: 2.2940 magn: 0.0000 constr: 0.0000
atom: 2 charge: 2.2940 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 2.4 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.1740 ( 531 PWs) bands (ev):
-4.8318 8.7474 10.3312 10.3312 13.2319 17.0760 17.0760 17.7071
18.7950
k =-0.1528-0.2646 0.2900 ( 522 PWs) bands (ev):
-3.3639 3.5641 9.0039 12.1569 12.4678 13.5151 15.3447 19.3073
19.7065
k = 0.3056 0.5293-0.0580 ( 520 PWs) bands (ev):
-1.3476 0.2521 9.6440 9.7350 11.0836 14.5848 16.6515 18.1943
23.6368
k = 0.1528 0.2646 0.0580 ( 525 PWs) bands (ev):
-4.1675 5.6548 9.0906 10.5014 12.5996 16.5063 18.1058 18.1551
18.7783
k =-0.3056 0.0000 0.4060 ( 519 PWs) bands (ev):
-2.5854 4.7722 7.5479 7.6666 8.8904 15.8390 18.6445 19.3158
19.6564
k = 0.1528 0.7939 0.0580 ( 510 PWs) bands (ev):
0.0527 1.3050 4.7341 6.6136 11.7705 15.7605 17.7058 22.0372
22.5999
k = 0.0000 0.5293 0.1740 ( 521 PWs) bands (ev):
-2.0352 2.0722 6.9590 8.6058 12.7338 15.2413 18.4941 18.9913
20.1235
k = 0.6112 0.0000-0.2900 ( 510 PWs) bands (ev):
-0.8215 3.6597 4.2777 7.0155 8.3202 15.4965 20.5160 21.2626
24.2186
k = 0.0000 0.0000 0.5220 ( 522 PWs) bands (ev):
-2.4217 2.3815 10.5766 10.5766 12.7351 12.7351 13.4281 14.8308
23.4489
k = 0.4584 0.7939 0.1740 ( 520 PWs) bands (ev):
-0.1907 1.0679 5.3565 8.7333 10.2039 15.3121 17.4892 20.5971
22.2527
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.1740 ( 531 PWs) bands (ev):
-4.8318 8.7474 10.3312 10.3312 13.2319 17.0760 17.0760 17.7071
18.7950
k =-0.1528-0.2646 0.2900 ( 522 PWs) bands (ev):
-3.3639 3.5641 9.0039 12.1569 12.4678 13.5151 15.3447 19.3073
19.7065
k = 0.3056 0.5293-0.0580 ( 520 PWs) bands (ev):
-1.3476 0.2521 9.6440 9.7350 11.0836 14.5848 16.6515 18.1943
23.6368
k = 0.1528 0.2646 0.0580 ( 525 PWs) bands (ev):
-4.1675 5.6548 9.0906 10.5014 12.5996 16.5063 18.1058 18.1551
18.7783
k =-0.3056 0.0000 0.4060 ( 519 PWs) bands (ev):
-2.5854 4.7722 7.5479 7.6666 8.8904 15.8390 18.6445 19.3158
19.6564
k = 0.1528 0.7939 0.0580 ( 510 PWs) bands (ev):
0.0527 1.3050 4.7341 6.6136 11.7705 15.7605 17.7058 22.0372
22.5999
k = 0.0000 0.5293 0.1740 ( 521 PWs) bands (ev):
-2.0352 2.0722 6.9590 8.6058 12.7338 15.2413 18.4941 18.9913
20.1235
k = 0.6112 0.0000-0.2900 ( 510 PWs) bands (ev):
-0.8215 3.6597 4.2777 7.0155 8.3202 15.4965 20.5160 21.2626
24.2186
k = 0.0000 0.0000 0.5220 ( 522 PWs) bands (ev):
-2.4217 2.3815 10.5766 10.5766 12.7351 12.7351 13.4281 14.8308
23.4489
k = 0.4584 0.7939 0.1740 ( 520 PWs) bands (ev):
-0.1907 1.0679 5.3565 8.7333 10.2039 15.3121 17.4892 20.5971
22.2527
the Fermi energy is 12.9931 ev
! total energy = -25.40059726 Ry
estimated scf accuracy < 0.00000001 Ry
smearing contrib. (-TS) = 0.00000001 Ry
internal energy E=F+TS = -25.40059727 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 11.84398967 Ry
hartree contribution = 0.57424414 Ry
xc contribution = -6.78704151 Ry
ewald contribution = -31.03178957 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00758130
atom 2 type 1 force = -0.00000000 0.00000000 -0.00758130
Total force = 0.010722 Total SCF correction = 0.000023
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 494.73
0.00317829 0.00000000 -0.00000000 467.54 0.00 -0.00
-0.00000000 0.00317829 0.00000000 -0.00 467.54 0.00
-0.00000000 0.00000000 0.00373268 -0.00 0.00 549.10
Energy error = 6.5E-03
Gradient error = 7.6E-03
Cell gradient error = 3.3E-04
number of scf cycles = 5
number of bfgs steps = 4
enthalpy old = -24.7438971090 Ry
enthalpy new = -24.7504201804 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0302845673 bohr
new conv_thr = 0.0000000076 Ry
new unit-cell volume = 192.20825 a.u.^3 ( 28.48232 Ang^3 )
density = 8.73344 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.543748142 0.000000000 0.726286712
-0.271873969 0.470899657 0.726286763
-0.271873969 -0.470899657 0.726286763
ATOMIC_POSITIONS (crystal)
As 0.2494924745 0.2494924480 0.2494924480
As -0.2494924745 -0.2494924480 -0.2494924480
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.04784, renormalised to 10.00000
Generating pointlists ...
total cpu time spent up to now is 2.4 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.3
total cpu time spent up to now is 2.6 secs
total energy = -25.40472295 Ry
estimated scf accuracy < 0.00002121 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.12E-07, avg # of iterations = 2.0
total cpu time spent up to now is 2.6 secs
total energy = -25.40472790 Ry
estimated scf accuracy < 0.00000256 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.56E-08, avg # of iterations = 1.1
total cpu time spent up to now is 2.7 secs
total energy = -25.40472797 Ry
estimated scf accuracy < 0.00000009 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.43E-10, avg # of iterations = 2.2
Magnetic moment per site:
atom: 1 charge: 2.2914 magn: 0.0000 constr: 0.0000
atom: 2 charge: 2.2914 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 2.7 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.1721 ( 531 PWs) bands (ev):
-4.8684 8.5226 10.3463 10.3463 13.1533 16.9879 16.9879 17.6916
18.7827
k =-0.1533-0.2654 0.2868 ( 522 PWs) bands (ev):
-3.4069 3.5405 8.7835 12.2040 12.3203 13.4816 15.2817 19.3372
19.4621
k = 0.3065 0.5309-0.0574 ( 520 PWs) bands (ev):
-1.3615 0.2050 9.5386 9.6192 11.0430 14.4603 16.5245 17.8745
23.2248
k = 0.1533 0.2654 0.0574 ( 525 PWs) bands (ev):
-4.1937 5.6145 9.0939 10.3729 12.4655 16.3436 17.8825 17.9768
18.6180
k =-0.3065 0.0000 0.4016 ( 519 PWs) bands (ev):
-2.6455 4.6123 7.5211 7.7033 8.8033 15.7623 18.6177 19.3218
19.6744
k = 0.1533 0.7963 0.0574 ( 510 PWs) bands (ev):
-0.0156 1.2825 4.7082 6.4707 11.6583 15.7365 17.6950 21.8551
22.5376
k = 0.0000 0.5309 0.1721 ( 521 PWs) bands (ev):
-2.0591 2.0439 6.8979 8.4940 12.5612 15.0167 18.3719 18.9581
20.0342
k = 0.6130 0.0000-0.2868 ( 510 PWs) bands (ev):
-0.8626 3.5820 4.1806 7.0431 8.2275 15.3339 20.3663 21.1603
24.0837
k = 0.0000 0.0000 0.5163 ( 522 PWs) bands (ev):
-2.5078 2.1963 10.6177 10.6177 12.7366 12.7366 13.4993 14.8805
23.2837
k = 0.4598 0.7963 0.1721 ( 520 PWs) bands (ev):
-0.2905 0.9363 5.3484 8.7517 10.2171 15.3093 17.5562 20.5933
22.0245
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.1721 ( 531 PWs) bands (ev):
-4.8684 8.5226 10.3463 10.3463 13.1533 16.9879 16.9879 17.6916
18.7827
k =-0.1533-0.2654 0.2868 ( 522 PWs) bands (ev):
-3.4069 3.5405 8.7835 12.2040 12.3203 13.4816 15.2817 19.3372
19.4621
k = 0.3065 0.5309-0.0574 ( 520 PWs) bands (ev):
-1.3615 0.2050 9.5386 9.6192 11.0430 14.4603 16.5245 17.8745
23.2248
k = 0.1533 0.2654 0.0574 ( 525 PWs) bands (ev):
-4.1937 5.6145 9.0939 10.3729 12.4655 16.3436 17.8825 17.9768
18.6180
k =-0.3065 0.0000 0.4016 ( 519 PWs) bands (ev):
-2.6455 4.6123 7.5211 7.7033 8.8033 15.7623 18.6177 19.3218
19.6744
k = 0.1533 0.7963 0.0574 ( 510 PWs) bands (ev):
-0.0156 1.2825 4.7082 6.4707 11.6583 15.7365 17.6950 21.8551
22.5376
k = 0.0000 0.5309 0.1721 ( 521 PWs) bands (ev):
-2.0591 2.0439 6.8979 8.4940 12.5612 15.0167 18.3719 18.9581
20.0342
k = 0.6130 0.0000-0.2868 ( 510 PWs) bands (ev):
-0.8626 3.5820 4.1806 7.0431 8.2275 15.3339 20.3663 21.1603
24.0837
k = 0.0000 0.0000 0.5163 ( 522 PWs) bands (ev):
-2.5078 2.1963 10.6177 10.6177 12.7366 12.7366 13.4993 14.8805
23.2837
k = 0.4598 0.7963 0.1721 ( 520 PWs) bands (ev):
-0.2905 0.9363 5.3484 8.7517 10.2171 15.3093 17.5562 20.5933
22.0245
the Fermi energy is 12.9491 ev
! total energy = -25.40472798 Ry
estimated scf accuracy < 2.9E-09 Ry
smearing contrib. (-TS) = 0.00000019 Ry
internal energy E=F+TS = -25.40472817 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 11.77373360 Ry
hartree contribution = 0.58045209 Ry
xc contribution = -6.77982119 Ry
ewald contribution = -30.97909267 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00216728
atom 2 type 1 force = -0.00000000 0.00000000 -0.00216728
Total force = 0.003065 Total SCF correction = 0.000004
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 480.33
0.00311263 -0.00000000 -0.00000000 457.88 -0.00 -0.00
0.00000000 0.00311263 0.00000000 0.00 457.88 0.00
-0.00000000 0.00000000 0.00357032 -0.00 0.00 525.21
Energy error = 1.0E-03
Gradient error = 2.2E-03
Cell gradient error = 2.9E-04
number of scf cycles = 6
number of bfgs steps = 5
enthalpy old = -24.7504201804 Ry
enthalpy new = -24.7514254285 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0450427645 bohr
new conv_thr = 0.0000000022 Ry
new unit-cell volume = 192.33372 a.u.^3 ( 28.50092 Ang^3 )
density = 8.72775 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.539560766 0.000000000 0.738084949
-0.269780287 0.467273282 0.738085002
-0.269780287 -0.467273282 0.738085002
ATOMIC_POSITIONS (crystal)
As 0.2502823843 0.2502823583 0.2502823583
As -0.2502823843 -0.2502823583 -0.2502823583
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.00652, renormalised to 10.00000
Generating pointlists ...
total cpu time spent up to now is 2.8 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.2
total cpu time spent up to now is 2.9 secs
total energy = -25.40624346 Ry
estimated scf accuracy < 0.00001170 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.17E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.9 secs
total energy = -25.40624370 Ry
estimated scf accuracy < 0.00000098 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.80E-09, avg # of iterations = 1.0
Magnetic moment per site:
atom: 1 charge: 2.2915 magn: 0.0000 constr: 0.0000
atom: 2 charge: 2.2915 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 2.9 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.1694 ( 531 PWs) bands (ev):
-4.8853 8.2740 10.4912 10.4912 13.2107 16.9873 16.9873 17.8170
18.8973
k =-0.1544-0.2675 0.2823 ( 522 PWs) bands (ev):
-3.4258 3.6000 8.5230 12.2742 12.3376 13.5683 15.3457 19.2294
19.5332
k = 0.3089 0.5350-0.0565 ( 520 PWs) bands (ev):
-1.3192 0.2059 9.3178 9.6799 11.1013 14.3990 16.4776 17.5059
22.6980
k = 0.1544 0.2675 0.0565 ( 525 PWs) bands (ev):
-4.1891 5.6701 9.2056 10.2605 12.3685 16.2268 17.5991 17.8429
18.5688
k =-0.3089 0.0000 0.3952 ( 519 PWs) bands (ev):
-2.6877 4.4580 7.5607 7.8602 8.7943 15.7384 18.7320 19.5140
19.9014
k = 0.1544 0.8025 0.0565 ( 510 PWs) bands (ev):
-0.0494 1.3338 4.7376 6.3241 11.5968 15.8415 17.8120 21.7138
22.6115
k = 0.0000 0.5350 0.1694 ( 521 PWs) bands (ev):
-2.0365 2.0917 6.8791 8.4187 12.3830 14.7939 18.3254 19.0629
20.0725
k = 0.6178 0.0000-0.2823 ( 510 PWs) bands (ev):
-0.8548 3.5316 4.1224 7.1794 8.1771 15.1747 20.2820 21.1763
24.0355
k = 0.0000 0.0000 0.5081 ( 522 PWs) bands (ev):
-2.5956 1.9840 10.7967 10.7967 12.8706 12.8706 13.7711 15.1379
23.1765
k = 0.4633 0.8025 0.1694 ( 520 PWs) bands (ev):
-0.3969 0.8211 5.4126 8.8815 10.3650 15.4489 17.8401 20.7184
21.8275
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.1694 ( 531 PWs) bands (ev):
-4.8853 8.2740 10.4912 10.4912 13.2107 16.9873 16.9873 17.8170
18.8973
k =-0.1544-0.2675 0.2823 ( 522 PWs) bands (ev):
-3.4258 3.6000 8.5230 12.2742 12.3376 13.5683 15.3457 19.2294
19.5332
k = 0.3089 0.5350-0.0565 ( 520 PWs) bands (ev):
-1.3192 0.2059 9.3178 9.6799 11.1013 14.3990 16.4776 17.5059
22.6980
k = 0.1544 0.2675 0.0565 ( 525 PWs) bands (ev):
-4.1891 5.6701 9.2056 10.2605 12.3685 16.2268 17.5991 17.8429
18.5688
k =-0.3089 0.0000 0.3952 ( 519 PWs) bands (ev):
-2.6877 4.4580 7.5607 7.8602 8.7943 15.7384 18.7320 19.5140
19.9014
k = 0.1544 0.8025 0.0565 ( 510 PWs) bands (ev):
-0.0494 1.3338 4.7376 6.3241 11.5968 15.8415 17.8120 21.7138
22.6115
k = 0.0000 0.5350 0.1694 ( 521 PWs) bands (ev):
-2.0365 2.0917 6.8791 8.4187 12.3830 14.7939 18.3254 19.0629
20.0725
k = 0.6178 0.0000-0.2823 ( 510 PWs) bands (ev):
-0.8548 3.5316 4.1224 7.1794 8.1771 15.1747 20.2820 21.1763
24.0355
k = 0.0000 0.0000 0.5081 ( 522 PWs) bands (ev):
-2.5956 1.9840 10.7967 10.7967 12.8706 12.8706 13.7711 15.1379
23.1765
k = 0.4633 0.8025 0.1694 ( 520 PWs) bands (ev):
-0.3969 0.8211 5.4126 8.8815 10.3650 15.4489 17.8401 20.7184
21.8275
the Fermi energy is 13.0460 ev
! total energy = -25.40624372 Ry
estimated scf accuracy < 9.7E-10 Ry
smearing contrib. (-TS) = 0.00000275 Ry
internal energy E=F+TS = -25.40624648 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 11.75710895 Ry
hartree contribution = 0.58355062 Ry
xc contribution = -6.77962548 Ry
ewald contribution = -30.96728057 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.00115577
atom 2 type 1 force = 0.00000000 0.00000000 0.00115577
Total force = 0.001635 Total SCF correction = 0.000002
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 477.64
0.00316385 0.00000000 -0.00000000 465.42 0.00 -0.00
0.00000000 0.00316385 -0.00000000 0.00 465.42 -0.00
-0.00000000 -0.00000000 0.00341302 -0.00 -0.00 502.07
Energy error = 1.1E-03
Gradient error = 1.2E-03
Cell gradient error = 2.4E-04
number of scf cycles = 7
number of bfgs steps = 6
enthalpy old = -24.7514254285 Ry
enthalpy new = -24.7525147080 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0449080059 bohr
new conv_thr = 0.0000000012 Ry
new unit-cell volume = 191.34274 a.u.^3 ( 28.35407 Ang^3 )
density = 8.77295 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.533864480 0.000000000 0.750035071
-0.266932153 0.462340152 0.750035128
-0.266932153 -0.462340152 0.750035128
ATOMIC_POSITIONS (crystal)
As 0.2504816421 0.2504816162 0.2504816162
As -0.2504816421 -0.2504816162 -0.2504816162
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.94821, renormalised to 10.00000
Generating pointlists ...
total cpu time spent up to now is 3.0 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.47E-08, avg # of iterations = 1.0
total cpu time spent up to now is 3.1 secs
total energy = -25.40331868 Ry
estimated scf accuracy < 0.00000648 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.48E-08, avg # of iterations = 2.3
total cpu time spent up to now is 3.2 secs
total energy = -25.40332384 Ry
estimated scf accuracy < 0.00000195 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.95E-08, avg # of iterations = 1.6
total cpu time spent up to now is 3.2 secs
total energy = -25.40332384 Ry
estimated scf accuracy < 0.00000027 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.70E-09, avg # of iterations = 1.8
total cpu time spent up to now is 3.3 secs
total energy = -25.40332386 Ry
estimated scf accuracy < 6.9E-09 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.93E-11, avg # of iterations = 2.5
Magnetic moment per site:
atom: 1 charge: 2.2959 magn: -0.0000 constr: 0.0000
atom: 2 charge: 2.2959 magn: -0.0000 constr: 0.0000
total cpu time spent up to now is 3.4 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.1667 ( 531 PWs) bands (ev):
-4.8657 8.0801 10.7563 10.7563 13.4328 17.1146 17.1146 18.0965
18.8121
k =-0.1561-0.2704 0.2778 ( 522 PWs) bands (ev):
-3.4010 3.7448 8.3258 12.4168 12.5057 13.7809 15.5414 19.1052
19.8923
k = 0.3122 0.5407-0.0556 ( 520 PWs) bands (ev):
-1.2152 0.2737 9.1637 9.8393 11.2624 14.4472 16.5621 17.2231
22.2486
k = 0.1561 0.2704 0.0556 ( 525 PWs) bands (ev):
-4.1421 5.8351 9.4227 10.2035 12.3677 16.1893 17.3908 17.8284
18.6615
k =-0.3122 0.0000 0.3889 ( 519 PWs) bands (ev):
-2.6837 4.3670 7.6853 8.1173 8.8965 15.8080 18.9889 19.8685
20.3012
k = 0.1561 0.8111 0.0556 ( 510 PWs) bands (ev):
-0.0167 1.4642 4.8323 6.2378 11.6259 16.0656 18.0648 21.6649
22.6751
k = 0.0000 0.5407 0.1667 ( 521 PWs) bands (ev):
-1.9577 2.2259 6.9322 8.4230 12.2675 14.6625 18.4101 19.3070
20.2639
k = 0.6244-0.0000-0.2778 ( 510 PWs) bands (ev):
-0.7802 3.5625 4.1198 7.4091 8.2034 15.1051 20.3122 21.3223
24.0820
k = 0.0000 0.0000 0.5000 ( 522 PWs) bands (ev):
-2.6429 1.8233 11.0936 11.0936 13.1264 13.1264 14.2093 15.5581
23.1874
k = 0.4683 0.8111 0.1667 ( 520 PWs) bands (ev):
-0.4530 0.7647 5.5553 9.1123 10.6306 15.7175 18.2952 20.8695
21.8657
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.1667 ( 531 PWs) bands (ev):
-4.8657 8.0801 10.7563 10.7563 13.4328 17.1146 17.1146 18.0965
18.8121
k =-0.1561-0.2704 0.2778 ( 522 PWs) bands (ev):
-3.4010 3.7448 8.3258 12.4168 12.5057 13.7809 15.5414 19.1052
19.8923
k = 0.3122 0.5407-0.0556 ( 520 PWs) bands (ev):
-1.2152 0.2737 9.1637 9.8393 11.2624 14.4472 16.5621 17.2231
22.2486
k = 0.1561 0.2704 0.0556 ( 525 PWs) bands (ev):
-4.1421 5.8351 9.4227 10.2035 12.3677 16.1893 17.3908 17.8284
18.6615
k =-0.3122 0.0000 0.3889 ( 519 PWs) bands (ev):
-2.6837 4.3670 7.6853 8.1173 8.8965 15.8080 18.9889 19.8685
20.3012
k = 0.1561 0.8111 0.0556 ( 510 PWs) bands (ev):
-0.0167 1.4642 4.8323 6.2378 11.6259 16.0656 18.0648 21.6649
22.6751
k = 0.0000 0.5407 0.1667 ( 521 PWs) bands (ev):
-1.9577 2.2259 6.9322 8.4230 12.2675 14.6625 18.4101 19.3070
20.2639
k = 0.6244-0.0000-0.2778 ( 510 PWs) bands (ev):
-0.7802 3.5625 4.1198 7.4091 8.2034 15.1051 20.3122 21.3223
24.0820
k = 0.0000 0.0000 0.5000 ( 522 PWs) bands (ev):
-2.6429 1.8233 11.0936 11.0936 13.1264 13.1264 14.2093 15.5581
23.1874
k = 0.4683 0.8111 0.1667 ( 520 PWs) bands (ev):
-0.4530 0.7647 5.5553 9.1123 10.6306 15.7175 18.2952 20.8695
21.8657
the Fermi energy is 13.2857 ev
! total energy = -25.40332386 Ry
estimated scf accuracy < 9.9E-10 Ry
smearing contrib. (-TS) = 0.00000707 Ry
internal energy E=F+TS = -25.40333093 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 11.82347261 Ry
hartree contribution = 0.57960005 Ry
xc contribution = -6.78839297 Ry
ewald contribution = -31.01801061 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.00207508
atom 2 type 1 force = 0.00000000 0.00000000 0.00207508
Total force = 0.002935 Total SCF correction = 0.000002
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 491.20
0.00335760 0.00000000 -0.00000000 493.92 0.00 -0.00
0.00000000 0.00335760 -0.00000000 0.00 493.92 -0.00
-0.00000000 -0.00000000 0.00330208 -0.00 -0.00 485.75
Energy error = 4.5E-04
Gradient error = 2.1E-03
Cell gradient error = 9.7E-05
number of scf cycles = 8
number of bfgs steps = 7
enthalpy old = -24.7525147080 Ry
enthalpy new = -24.7529631237 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0093786130 bohr
new conv_thr = 0.0000000021 Ry
new unit-cell volume = 190.99427 a.u.^3 ( 28.30243 Ang^3 )
density = 8.78895 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.534284523 0.000000000 0.747492435
-0.267142175 0.462703921 0.747492491
-0.267142175 -0.462703921 0.747492491
ATOMIC_POSITIONS (crystal)
As 0.2501636249 0.2501635988 0.2501635988
As -0.2501636249 -0.2501635988 -0.2501635988
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.98176, renormalised to 10.00000
Generating pointlists ...
total cpu time spent up to now is 3.4 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.96E-08, avg # of iterations = 1.1
total cpu time spent up to now is 3.5 secs
total energy = -25.40218165 Ry
estimated scf accuracy < 0.00000197 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.97E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.6 secs
total energy = -25.40218242 Ry
estimated scf accuracy < 0.00000026 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.60E-09, avg # of iterations = 1.0
total cpu time spent up to now is 3.6 secs
total energy = -25.40218243 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.90E-10, avg # of iterations = 1.5
Magnetic moment per site:
atom: 1 charge: 2.2977 magn: -0.0000 constr: 0.0000
atom: 2 charge: 2.2977 magn: -0.0000 constr: 0.0000
total cpu time spent up to now is 3.7 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.1672 ( 531 PWs) bands (ev):
-4.8525 8.1615 10.7562 10.7562 13.4668 17.1473 17.1473 18.1149
18.8774
k =-0.1560-0.2702 0.2787 ( 522 PWs) bands (ev):
-3.3857 3.7597 8.3906 12.4651 12.4953 13.7963 15.5767 19.1861
19.8838
k = 0.3119 0.5403-0.0557 ( 520 PWs) bands (ev):
-1.2075 0.2904 9.2245 9.8511 11.2821 14.4864 16.6081 17.3271
22.3739
k = 0.1560 0.2702 0.0557 ( 525 PWs) bands (ev):
-4.1319 5.8526 9.4255 10.2577 12.4109 16.2649 17.4677 17.8848
18.7063
k =-0.3119 0.0000 0.3902 ( 519 PWs) bands (ev):
-2.6633 4.4235 7.6998 8.1101 8.9186 15.8332 19.0068 19.8772
20.3133
k = 0.1560 0.8105 0.0557 ( 510 PWs) bands (ev):
0.0074 1.4761 4.8424 6.2798 11.6690 16.0869 18.0661 21.7440
22.7622
k = 0.0000 0.5403 0.1672 ( 521 PWs) bands (ev):
-1.9477 2.2387 6.9547 8.4567 12.3354 14.7331 18.4479 19.3295
20.2978
k = 0.6239-0.0000-0.2787 ( 510 PWs) bands (ev):
-0.7644 3.5990 4.1419 7.4044 8.2385 15.1499 20.3718 21.3713
24.1598
k = 0.0000 0.0000 0.5017 ( 522 PWs) bands (ev):
-2.6147 1.8795 11.0875 11.0875 13.1293 13.1293 14.1983 15.5488
23.2515
k = 0.4679 0.8105 0.1672 ( 520 PWs) bands (ev):
-0.4175 0.8037 5.5593 9.1109 10.6329 15.7276 18.2905 20.9121
21.9141
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.1672 ( 531 PWs) bands (ev):
-4.8525 8.1615 10.7562 10.7562 13.4668 17.1473 17.1473 18.1149
18.8774
k =-0.1560-0.2702 0.2787 ( 522 PWs) bands (ev):
-3.3857 3.7597 8.3906 12.4651 12.4953 13.7963 15.5767 19.1861
19.8838
k = 0.3119 0.5403-0.0557 ( 520 PWs) bands (ev):
-1.2075 0.2904 9.2245 9.8511 11.2821 14.4864 16.6081 17.3271
22.3739
k = 0.1560 0.2702 0.0557 ( 525 PWs) bands (ev):
-4.1319 5.8526 9.4255 10.2577 12.4109 16.2649 17.4677 17.8848
18.7063
k =-0.3119 0.0000 0.3902 ( 519 PWs) bands (ev):
-2.6633 4.4235 7.6998 8.1101 8.9186 15.8332 19.0068 19.8772
20.3133
k = 0.1560 0.8105 0.0557 ( 510 PWs) bands (ev):
0.0074 1.4761 4.8424 6.2798 11.6690 16.0869 18.0661 21.7440
22.7622
k = 0.0000 0.5403 0.1672 ( 521 PWs) bands (ev):
-1.9477 2.2387 6.9547 8.4567 12.3354 14.7331 18.4479 19.3295
20.2978
k = 0.6239-0.0000-0.2787 ( 510 PWs) bands (ev):
-0.7644 3.5990 4.1419 7.4044 8.2385 15.1499 20.3718 21.3713
24.1598
k = 0.0000 0.0000 0.5017 ( 522 PWs) bands (ev):
-2.6147 1.8795 11.0875 11.0875 13.1293 13.1293 14.1983 15.5488
23.2515
k = 0.4679 0.8105 0.1672 ( 520 PWs) bands (ev):
-0.4175 0.8037 5.5593 9.1109 10.6329 15.7276 18.2905 20.9121
21.9141
the Fermi energy is 13.3034 ev
! total energy = -25.40218243 Ry
estimated scf accuracy < 3.2E-10 Ry
smearing contrib. (-TS) = 0.00000297 Ry
internal energy E=F+TS = -25.40218540 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 11.84843256 Ry
hartree contribution = 0.57791471 Ry
xc contribution = -6.79138490 Ry
ewald contribution = -31.03714778 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00071475
atom 2 type 1 force = 0.00000000 0.00000000 0.00071475
Total force = 0.001011 Total SCF correction = 0.000001
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 496.83
0.00337746 0.00000000 -0.00000000 496.84 0.00 -0.00
0.00000000 0.00337746 -0.00000000 0.00 496.84 -0.00
-0.00000000 -0.00000000 0.00337713 -0.00 -0.00 496.79
Energy error = 4.3E-05
Gradient error = 7.1E-04
Cell gradient error = 2.2E-05
number of scf cycles = 9
number of bfgs steps = 8
enthalpy old = -24.7529631237 Ry
enthalpy new = -24.7530060868 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0025191438 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 190.79129 a.u.^3 ( 28.27235 Ang^3 )
density = 8.79830 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.534100321 0.000000000 0.747213141
-0.267050075 0.462544397 0.747213199
-0.267050075 -0.462544397 0.747213199
ATOMIC_POSITIONS (crystal)
As 0.2500033794 0.2500033532 0.2500033532
As -0.2500033794 -0.2500033532 -0.2500033532
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.98936, renormalised to 10.00000
Generating pointlists ...
total cpu time spent up to now is 3.7 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.77E-09, avg # of iterations = 2.2
total cpu time spent up to now is 3.8 secs
total energy = -25.40149627 Ry
estimated scf accuracy < 0.00000045 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.54E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.9 secs
total energy = -25.40149652 Ry
estimated scf accuracy < 0.00000008 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.96E-10, avg # of iterations = 1.0
total cpu time spent up to now is 3.9 secs
total energy = -25.40149652 Ry
estimated scf accuracy < 7.7E-09 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.66E-11, avg # of iterations = 1.9
Magnetic moment per site:
atom: 1 charge: 2.2987 magn: 0.0000 constr: 0.0000
atom: 2 charge: 2.2987 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 4.0 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8459 8.1816 10.7730 10.7730 13.4948 17.1688 17.1688 18.1394
18.8954
k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev):
-3.3779 3.7747 8.4050 12.4954 12.5004 13.8160 15.6028 19.2112
19.9038
k = 0.3121 0.5405-0.0558 ( 520 PWs) bands (ev):
-1.1978 0.3016 9.2397 9.8662 11.3002 14.5057 16.6322 17.3516
22.3971
k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev):
-4.1247 5.8702 9.4405 10.2755 12.4287 16.2916 17.4862 17.9072
18.7308
k =-0.3121 0.0000 0.3903 ( 519 PWs) bands (ev):
-2.6547 4.4405 7.7135 8.1235 8.9349 15.8481 19.0302 19.9030
20.3429
k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev):
0.0193 1.4892 4.8527 6.2918 11.6882 16.1092 18.0832 21.7719
22.7884
k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev):
-1.9385 2.2524 6.9673 8.4710 12.3551 14.7538 18.4689 19.3537
20.3238
k = 0.6241-0.0000-0.2788 ( 510 PWs) bands (ev):
-0.7532 3.6154 4.1514 7.4170 8.2544 15.1645 20.3976 21.3996
24.1920
k = 0.0000 0.0000 0.5019 ( 522 PWs) bands (ev):
-2.6061 1.8924 11.1038 11.1038 13.1469 13.1469 14.2215 15.5717
23.2778
k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev):
-0.4066 0.8163 5.5702 9.1251 10.6507 15.7485 18.3169 20.9347
21.9403
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8459 8.1816 10.7730 10.7730 13.4948 17.1688 17.1688 18.1394
18.8954
k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev):
-3.3779 3.7747 8.4050 12.4954 12.5004 13.8160 15.6028 19.2112
19.9038
k = 0.3121 0.5405-0.0558 ( 520 PWs) bands (ev):
-1.1978 0.3016 9.2397 9.8662 11.3002 14.5057 16.6322 17.3516
22.3971
k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev):
-4.1247 5.8702 9.4405 10.2755 12.4287 16.2916 17.4862 17.9072
18.7308
k =-0.3121 0.0000 0.3903 ( 519 PWs) bands (ev):
-2.6547 4.4405 7.7135 8.1235 8.9349 15.8481 19.0302 19.9030
20.3429
k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev):
0.0193 1.4892 4.8527 6.2918 11.6882 16.1092 18.0832 21.7719
22.7884
k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev):
-1.9385 2.2524 6.9673 8.4710 12.3551 14.7538 18.4689 19.3537
20.3238
k = 0.6241-0.0000-0.2788 ( 510 PWs) bands (ev):
-0.7532 3.6154 4.1514 7.4170 8.2544 15.1645 20.3976 21.3996
24.1920
k = 0.0000 0.0000 0.5019 ( 522 PWs) bands (ev):
-2.6061 1.8924 11.1038 11.1038 13.1469 13.1469 14.2215 15.5717
23.2778
k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev):
-0.4066 0.8163 5.5702 9.1251 10.6507 15.7485 18.3169 20.9347
21.9403
the Fermi energy is 13.3260 ev
! total energy = -25.40149652 Ry
estimated scf accuracy < 1.4E-10 Ry
smearing contrib. (-TS) = 0.00000217 Ry
internal energy E=F+TS = -25.40149868 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 11.86286075 Ry
hartree contribution = 0.57694320 Ry
xc contribution = -6.79313611 Ry
ewald contribution = -31.04816651 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00001505
atom 2 type 1 force = 0.00000000 0.00000000 0.00001505
Total force = 0.000021 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 499.98
0.00339858 0.00000000 -0.00000000 499.95 0.00 -0.00
0.00000000 0.00339858 -0.00000000 0.00 499.95 -0.00
-0.00000000 -0.00000000 0.00339934 -0.00 -0.00 500.06
Energy error = 4.0E-06
Gradient error = 1.5E-05
Cell gradient error = 4.0E-07
Begin final coordinates
new unit-cell volume = 190.79129 a.u.^3 ( 28.27235 Ang^3 )
density = 8.79830 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.534100321 0.000000000 0.747213141
-0.267050075 0.462544397 0.747213199
-0.267050075 -0.462544397 0.747213199
ATOMIC_POSITIONS (crystal)
As 0.2500033794 0.2500033532 0.2500033532
As -0.2500033794 -0.2500033532 -0.2500033532
End final coordinates
Writing output data file ./pwscf.save/
lsda relaxation : a final configuration with zero
absolute magnetization has been found
the program is checking if it is really the minimum energy structure
by performing a new scf iteration without any "electronic" history
Initial potential from superposition of free atoms
starting charge 9.99960, renormalised to 10.00000
total cpu time spent up to now is 4.0 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.5
total cpu time spent up to now is 4.1 secs
total energy = -25.40007110 Ry
estimated scf accuracy < 0.01632868 Ry
total magnetization = 0.06 Bohr mag/cell
absolute magnetization = 0.06 Bohr mag/cell
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.63E-04, avg # of iterations = 1.0
total cpu time spent up to now is 4.1 secs
WARNING: integrated charge= 10.00038812, expected= 10.00000000
total energy = -25.40109116 Ry
estimated scf accuracy < 0.00141337 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.41E-05, avg # of iterations = 1.0
total cpu time spent up to now is 4.2 secs
WARNING: integrated charge= 10.00010371, expected= 10.00000000
total energy = -25.40149373 Ry
estimated scf accuracy < 0.00000136 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.36E-08, avg # of iterations = 3.5
total cpu time spent up to now is 4.2 secs
WARNING: integrated charge= 9.99995845, expected= 10.00000000
total energy = -25.40149648 Ry
estimated scf accuracy < 0.00000026 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.65E-09, avg # of iterations = 1.5
total cpu time spent up to now is 4.3 secs
WARNING: integrated charge= 10.00000281, expected= 10.00000000
total energy = -25.40149651 Ry
estimated scf accuracy < 0.00000009 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.29E-10, avg # of iterations = 1.4
Magnetic moment per site:
atom: 1 charge: 2.2987 magn: 0.0000 constr: 0.0000
atom: 2 charge: 2.2987 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 4.3 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8459 8.1816 10.7730 10.7730 13.4947 17.1688 17.1688 18.1393
18.8955
k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev):
-3.3779 3.7747 8.4050 12.4954 12.5004 13.8160 15.6027 19.2112
19.9038
k = 0.3121 0.5405-0.0558 ( 520 PWs) bands (ev):
-1.1978 0.3016 9.2397 9.8662 11.3002 14.5058 16.6322 17.3516
22.3972
k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev):
-4.1247 5.8702 9.4405 10.2755 12.4287 16.2916 17.4862 17.9072
18.7308
k =-0.3121 0.0000 0.3903 ( 519 PWs) bands (ev):
-2.6547 4.4405 7.7135 8.1235 8.9349 15.8482 19.0302 19.9030
20.3429
k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev):
0.0193 1.4892 4.8527 6.2919 11.6882 16.1092 18.0832 21.7719
22.7848
k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev):
-1.9385 2.2524 6.9673 8.4711 12.3551 14.7538 18.4689 19.3537
20.3237
k = 0.6241-0.0000-0.2788 ( 510 PWs) bands (ev):
-0.7532 3.6153 4.1514 7.4171 8.2544 15.1645 20.3976 21.3996
24.1920
k = 0.0000 0.0000 0.5019 ( 522 PWs) bands (ev):
-2.6061 1.8924 11.1038 11.1038 13.1469 13.1469 14.2215 15.5717
23.2778
k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev):
-0.4066 0.8163 5.5702 9.1251 10.6507 15.7485 18.3168 20.9347
21.9403
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8458 8.1817 10.7731 10.7731 13.4948 17.1688 17.1688 18.1394
18.8954
k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev):
-3.3779 3.7748 8.4050 12.4954 12.5005 13.8160 15.6028 19.2113
19.9038
k = 0.3121 0.5405-0.0558 ( 520 PWs) bands (ev):
-1.1977 0.3016 9.2397 9.8662 11.3002 14.5058 16.6322 17.3516
22.3971
k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev):
-4.1247 5.8703 9.4405 10.2755 12.4287 16.2917 17.4862 17.9072
18.7309
k =-0.3121 0.0000 0.3903 ( 519 PWs) bands (ev):
-2.6547 4.4405 7.7135 8.1235 8.9349 15.8481 19.0303 19.9031
20.3430
k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev):
0.0194 1.4893 4.8527 6.2918 11.6882 16.1092 18.0831 21.7720
22.7847
k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev):
-1.9385 2.2525 6.9673 8.4711 12.3552 14.7538 18.4689 19.3538
20.3238
k = 0.6241-0.0000-0.2788 ( 510 PWs) bands (ev):
-0.7532 3.6154 4.1513 7.4171 8.2544 15.1644 20.3976 21.3997
24.1921
k = 0.0000 0.0000 0.5019 ( 522 PWs) bands (ev):
-2.6061 1.8924 11.1038 11.1038 13.1469 13.1469 14.2215 15.5717
23.2778
k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev):
-0.4066 0.8163 5.5702 9.1251 10.6507 15.7485 18.3169 20.9347
21.9403
the Fermi energy is 13.3260 ev
! total energy = -25.40149652 Ry
estimated scf accuracy < 2.9E-10 Ry
smearing contrib. (-TS) = 0.00000216 Ry
internal energy E=F+TS = -25.40149868 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 11.86285900 Ry
hartree contribution = 0.57694588 Ry
xc contribution = -6.79313705 Ry
ewald contribution = -31.04816651 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00001466
atom 2 type 1 force = 0.00000000 0.00000000 0.00001466
Total force = 0.000021 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 500.00
0.00339869 0.00000000 -0.00000000 499.96 0.00 -0.00
0.00000000 0.00339869 -0.00000000 0.00 499.96 -0.00
-0.00000000 -0.00000000 0.00339945 -0.00 -0.00 500.08
Energy error = 4.0E-06
Gradient error = 1.5E-05
Cell gradient error = 5.2E-07
bfgs converged in 10 scf cycles and 9 bfgs steps
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03Ry/Bohr, cell < 5.0E-01kbar)
End of BFGS Geometry Optimization
Final enthalpy = -24.7530101139 Ry
File ./pwscf.bfgs deleted, as requested
Begin final coordinates
new unit-cell volume = 190.79129 a.u.^3 ( 28.27235 Ang^3 )
density = 8.79830 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.534100321 0.000000000 0.747213141
-0.267050075 0.462544397 0.747213199
-0.267050075 -0.462544397 0.747213199
ATOMIC_POSITIONS (crystal)
As 0.2500033794 0.2500033532 0.2500033532
As -0.2500033794 -0.2500033532 -0.2500033532
End final coordinates
Writing output data file ./pwscf.save/
Final scf calculation at the relaxed structure.
The G-vectors are recalculated for the final unit cell
Results may differ from those at the preceding step.
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 71 71 23 804 804 158
Max 72 72 24 806 806 159
Sum 287 287 93 3221 3221 633
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 190.7913 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 9
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
scf convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
press convergence thresh. = 5.0E-01
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
celldm(1)= 7.010336 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) = ( 0.534100 0.000000 0.747213 )
a(2) = ( -0.267050 0.462544 0.747213 )
a(3) = ( -0.267050 -0.462544 0.747213 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.248205 -0.000000 0.446102 )
b(2) = ( -0.624103 1.080977 0.446102 )
b(3) = ( -0.624103 -1.080977 0.446102 )
PseudoPot. # 1 for As read from file:
/home/giannozz/q-e-dev/test-suite/..//pseudo/As.pz-bhs.UPF
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
As 5.00 74.90000 As( 1.00)
Starting magnetic structure
atomic species magnetization
As 0.000
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.0000001 0.0000000 0.5604174 )
2 As tau( 2) = ( -0.0000001 -0.0000000 -0.5604174 )
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.1672883), wk = 0.0312500
k( 2) = ( -0.1560256 -0.2702443 0.2788138), wk = 0.0937500
k( 3) = ( 0.3120513 0.5404887 -0.0557628), wk = 0.0937500
k( 4) = ( 0.1560256 0.2702443 0.0557627), wk = 0.0937500
k( 5) = ( -0.3120512 0.0000000 0.3903393), wk = 0.0937500
k( 6) = ( 0.1560256 0.8107330 0.0557627), wk = 0.1875000
k( 7) = ( 0.0000000 0.5404887 0.1672883), wk = 0.1875000
k( 8) = ( 0.6241025 -0.0000000 -0.2788138), wk = 0.0937500
k( 9) = ( 0.0000000 0.0000000 0.5018648), wk = 0.0312500
k( 10) = ( 0.4680769 0.8107330 0.1672882), wk = 0.0937500
Dense grid: 3221 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 1.52 MB
Estimated total dynamical RAM > 6.09 MB
Generating pointlists ...
Initial potential from superposition of free atoms
starting charge 9.99960, renormalised to 10.00000
Starting wfcs are 8 randomized atomic wfcs + 1 random wfcs
total cpu time spent up to now is 4.4 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 10.5
total cpu time spent up to now is 4.6 secs
total energy = -25.39785266 Ry
estimated scf accuracy < 0.01490850 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
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 4.7 secs
total energy = -25.39782213 Ry
estimated scf accuracy < 0.00110549 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
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 4.7 secs
total energy = -25.39783222 Ry
estimated scf accuracy < 0.00000169 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.69E-08, avg # of iterations = 3.0
total cpu time spent up to now is 4.8 secs
total energy = -25.39783399 Ry
estimated scf accuracy < 0.00000013 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.31E-09, avg # of iterations = 1.2
total cpu time spent up to now is 4.8 secs
total energy = -25.39783400 Ry
estimated scf accuracy < 4.2E-09 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.20E-11, avg # of iterations = 2.1
Magnetic moment per site:
atom: 1 charge: 2.2968 magn: -0.0000 constr: 0.0000
atom: 2 charge: 2.2968 magn: -0.0000 constr: 0.0000
total cpu time spent up to now is 4.9 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.1673 ( 396 PWs) bands (ev):
-4.8412 8.1946 10.7730 10.7730 13.5185 17.1711 17.1711 18.1448
18.8991
k =-0.1560-0.2702 0.2788 ( 397 PWs) bands (ev):
-3.3728 3.7843 8.4066 12.4964 12.5016 13.8211 15.6161 19.2156
19.9081
k = 0.3121 0.5405-0.0558 ( 401 PWs) bands (ev):
-1.1920 0.3084 9.2418 9.8666 11.3054 14.5071 16.6402 17.3581
22.4010
k = 0.1560 0.2702 0.0558 ( 396 PWs) bands (ev):
-4.1200 5.8821 9.4410 10.2800 12.4311 16.3073 17.4912 17.9090
18.7362
k =-0.3121 0.0000 0.3903 ( 407 PWs) bands (ev):
-2.6497 4.4497 7.7156 8.1237 8.9386 15.8505 19.0324 19.9073
20.3518
k = 0.1560 0.8107 0.0558 ( 402 PWs) bands (ev):
0.0256 1.4961 4.8538 6.2929 11.6914 16.1126 18.0860 21.7751
22.7883
k = 0.0000 0.5405 0.1673 ( 405 PWs) bands (ev):
-1.9332 2.2608 6.9686 8.4730 12.3589 14.7570 18.4731 19.3606
20.3272
k = 0.6241-0.0000-0.2788 ( 410 PWs) bands (ev):
-0.7478 3.6236 4.1522 7.4172 8.2570 15.1670 20.3989 21.4028
24.1964
k = 0.0000 0.0000 0.5019 ( 407 PWs) bands (ev):
-2.6008 1.8997 11.1045 11.1045 13.1481 13.1481 14.2320 15.5797
23.2840
k = 0.4681 0.8107 0.1673 ( 403 PWs) bands (ev):
-0.4005 0.8239 5.5714 9.1256 10.6559 15.7499 18.3248 20.9378
21.9441
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.1673 ( 396 PWs) bands (ev):
-4.8412 8.1946 10.7730 10.7730 13.5185 17.1711 17.1711 18.1448
18.8991
k =-0.1560-0.2702 0.2788 ( 397 PWs) bands (ev):
-3.3728 3.7843 8.4066 12.4964 12.5016 13.8211 15.6161 19.2156
19.9081
k = 0.3121 0.5405-0.0558 ( 401 PWs) bands (ev):
-1.1920 0.3084 9.2418 9.8666 11.3054 14.5071 16.6402 17.3581
22.4010
k = 0.1560 0.2702 0.0558 ( 396 PWs) bands (ev):
-4.1200 5.8821 9.4410 10.2800 12.4311 16.3073 17.4912 17.9090
18.7362
k =-0.3121 0.0000 0.3903 ( 407 PWs) bands (ev):
-2.6497 4.4497 7.7156 8.1237 8.9386 15.8505 19.0324 19.9073
20.3518
k = 0.1560 0.8107 0.0558 ( 402 PWs) bands (ev):
0.0256 1.4961 4.8538 6.2929 11.6914 16.1126 18.0860 21.7751
22.7883
k = 0.0000 0.5405 0.1673 ( 405 PWs) bands (ev):
-1.9332 2.2608 6.9686 8.4730 12.3589 14.7570 18.4731 19.3606
20.3272
k = 0.6241-0.0000-0.2788 ( 410 PWs) bands (ev):
-0.7478 3.6236 4.1522 7.4172 8.2570 15.1670 20.3989 21.4028
24.1964
k = 0.0000 0.0000 0.5019 ( 407 PWs) bands (ev):
-2.6008 1.8997 11.1045 11.1045 13.1481 13.1481 14.2320 15.5797
23.2840
k = 0.4681 0.8107 0.1673 ( 403 PWs) bands (ev):
-0.4005 0.8239 5.5714 9.1256 10.6559 15.7499 18.3248 20.9378
21.9441
the Fermi energy is 13.3381 ev
! total energy = -25.39783400 Ry
estimated scf accuracy < 3.4E-11 Ry
smearing contrib. (-TS) = 0.00000103 Ry
internal energy E=F+TS = -25.39783503 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 11.86700236 Ry
hartree contribution = 0.57603400 Ry
xc contribution = -6.79270484 Ry
ewald contribution = -31.04816655 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00001466
atom 2 type 1 force = 0.00000000 0.00000000 0.00001466
Total force = 0.000021 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 501.96
0.00341124 0.00000000 -0.00000000 501.81 0.00 -0.00
0.00000000 0.00341124 -0.00000000 0.00 501.81 -0.00
-0.00000000 -0.00000000 0.00341434 -0.00 -0.00 502.27
Writing output data file ./pwscf.save/
init_run : 0.07s CPU 0.10s WALL ( 2 calls)
electrons : 4.24s CPU 4.48s WALL ( 12 calls)
update_pot : 0.07s CPU 0.07s WALL ( 9 calls)
forces : 0.04s CPU 0.05s WALL ( 12 calls)
stress : 0.12s CPU 0.12s WALL ( 12 calls)
Called by init_run:
wfcinit : 0.04s CPU 0.04s WALL ( 2 calls)
potinit : 0.02s CPU 0.02s WALL ( 3 calls)
hinit0 : 0.02s CPU 0.04s WALL ( 2 calls)
Called by electrons:
c_bands : 3.88s CPU 4.09s WALL ( 65 calls)
sum_band : 0.30s CPU 0.32s WALL ( 65 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 73 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 65 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.05s WALL ( 3120 calls)
cegterg : 3.81s CPU 4.02s WALL ( 1300 calls)
Called by *egterg:
cdiaghg : 1.98s CPU 2.08s WALL ( 4125 calls)
h_psi : 1.30s CPU 1.37s WALL ( 4445 calls)
g_psi : 0.01s CPU 0.01s WALL ( 3105 calls)
Called by h_psi:
h_psi:calbec : 0.05s CPU 0.06s WALL ( 4445 calls)
vloc_psi : 1.19s CPU 1.26s WALL ( 4445 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 4445 calls)
General routines
calbec : 0.06s CPU 0.06s WALL ( 5645 calls)
fft : 0.02s CPU 0.05s WALL ( 417 calls)
ffts : 0.01s CPU 0.01s WALL ( 130 calls)
fftw : 1.20s CPU 1.27s WALL ( 75736 calls)
Parallel routines
PWSCF : 4.63s CPU 4.92s WALL
This run was terminated on: 13:38:47 2Feb2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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