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Program PWSCF v.6.2.2 starts on 16Apr2018 at 17:23:38
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);
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 1 processors
MPI processes distributed on 1 nodes
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
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 349 349 121 4159 4159 833
bravais-lattice index = 0
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 245.3705 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 9
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
convergence threshold = 1.0E-07
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
nstep = 50
celldm(1)= 7.010336 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.580130 0.000000 0.814524 )
a(2) = ( -0.290065 0.502407 0.814524 )
a(3) = ( -0.290065 -0.502407 0.814524 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.149169 0.000000 0.409237 )
b(2) = ( -0.574584 0.995209 0.409237 )
b(3) = ( -0.574584 -0.995209 0.409237 )
PseudoPot. # 1 for As read from file:
/home/giannozz/espresso/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)
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 > 6.82 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 wfc are 8 randomized atomic wfcs + 1 random wfc
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.72E-04, avg # of iterations = 1.5
total cpu time spent up to now is 0.9 secs
total energy = -25.43914194 Ry
Harris-Foulkes estimate = -25.43536784 Ry
estimated scf accuracy < 0.01728938 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 1.2 secs
total energy = -25.44008398 Ry
Harris-Foulkes estimate = -25.43951707 Ry
estimated scf accuracy < 0.00105421 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 = 1.9
total cpu time spent up to now is 1.4 secs
total energy = -25.44011111 Ry
Harris-Foulkes estimate = -25.44010622 Ry
estimated scf accuracy < 0.00000638 Ry
total magnetization = 0.01 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.38E-08, avg # of iterations = 3.4
total cpu time spent up to now is 1.8 secs
total energy = -25.44012199 Ry
Harris-Foulkes estimate = -25.44012160 Ry
estimated scf accuracy < 0.00000077 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 = 7.66E-09, avg # of iterations = 1.5
Magnetic moment per site:
atom: 1 charge: 2.3753 magn: 0.0002 constr: 0.0000
atom: 2 charge: 2.3753 magn: 0.0002 constr: 0.0000
total cpu time spent up to now is 2.1 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.1535 ( 531 PWs) bands (ev):
-6.9968 4.5188 5.9660 5.9660 8.4351 11.0396 11.7592 11.7593
16.5641
k =-0.1436-0.2488 0.2558 ( 522 PWs) bands (ev):
-5.9258 0.3909 5.3506 5.6493 9.2987 10.5296 11.6999 13.5624
15.7162
k = 0.2873 0.4976-0.0512 ( 520 PWs) bands (ev):
-4.3498 -2.4712 4.7875 6.1548 7.8788 10.8140 12.5843 13.8255
17.7256
k = 0.1436 0.2488 0.0512 ( 525 PWs) bands (ev):
-6.3703 1.3034 4.9852 7.1713 8.5429 10.8040 12.4695 13.9603
15.3505
k =-0.2873 0.0000 0.3581 ( 519 PWs) bands (ev):
-5.5436 1.1256 3.5652 4.2970 7.5153 10.4209 13.7067 13.7738
16.9040
k = 0.1436 0.7464 0.0512 ( 510 PWs) bands (ev):
-3.8402 -1.8108 2.3264 4.2460 8.0532 11.6195 13.3227 15.7194
17.3482
k = 0.0000 0.4976 0.1535 ( 521 PWs) bands (ev):
-4.7132 -1.4731 3.0008 6.6920 7.7770 12.3026 13.0666 13.4298
16.0956
k = 0.5746 0.0000-0.2558 ( 510 PWs) bands (ev):
-4.0550 -1.5070 3.7077 3.7291 6.0237 10.0585 15.9104 17.7143
18.4768
k = 0.0000 0.0000 0.4604 ( 522 PWs) bands (ev):
-5.8595 0.8355 5.8832 5.8832 7.4104 10.0619 10.0619 12.1186
17.3937
k = 0.4309 0.7464 0.1535 ( 520 PWs) bands (ev):
-4.8502 -0.0506 2.4332 4.7823 7.5081 11.6820 12.0635 14.4751
17.7694
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.1535 ( 531 PWs) bands (ev):
-6.9952 4.5204 5.9675 5.9675 8.4368 11.0411 11.7610 11.7610
16.5649
k =-0.1436-0.2488 0.2558 ( 522 PWs) bands (ev):
-5.9241 0.3925 5.3518 5.6510 9.3005 10.5310 11.7012 13.5641
15.7172
k = 0.2873 0.4976-0.0512 ( 520 PWs) bands (ev):
-4.3481 -2.4696 4.7892 6.1560 7.8803 10.8157 12.5854 13.8267
17.7270
k = 0.1436 0.2488 0.0512 ( 525 PWs) bands (ev):
-6.3686 1.3051 4.9868 7.1728 8.5441 10.8058 12.4710 13.9621
15.3517
k =-0.2873 0.0000 0.3581 ( 519 PWs) bands (ev):
-5.5419 1.1273 3.5664 4.2985 7.5165 10.4225 13.7085 13.7755
16.9050
k = 0.1436 0.7464 0.0512 ( 510 PWs) bands (ev):
-3.8384 -1.8091 2.3278 4.2472 8.0545 11.6212 13.3241 15.7210
17.3496
k = 0.0000 0.4976 0.1535 ( 521 PWs) bands (ev):
-4.7116 -1.4713 3.0024 6.6931 7.7784 12.3042 13.0684 13.4311
16.0968
k = 0.5746 0.0000-0.2558 ( 510 PWs) bands (ev):
-4.0533 -1.5052 3.7092 3.7302 6.0248 10.0601 15.9120 17.7159
18.4784
k = 0.0000 0.0000 0.4604 ( 522 PWs) bands (ev):
-5.8577 0.8366 5.8848 5.8848 7.4124 10.0635 10.0635 12.1197
17.3951
k = 0.4309 0.7464 0.1535 ( 520 PWs) bands (ev):
-4.8483 -0.0491 2.4344 4.7839 7.5095 11.6837 12.0650 14.4769
17.7706
the Fermi energy is 10.0033 ev
! total energy = -25.44012220 Ry
Harris-Foulkes estimate = -25.44012214 Ry
estimated scf accuracy < 0.00000003 Ry
The total energy is the sum of the following terms:
one-electron contribution = 7.72809241 Ry
hartree contribution = 1.22167865 Ry
xc contribution = -6.50440903 Ry
ewald contribution = -27.88552965 Ry
smearing contrib. (-TS) = 0.00004542 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 -0.12660881
atom 2 type 1 force = 0.00000000 0.00000000 0.12660881
Total force = 0.179052 Total SCF correction = 0.000023
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 217.54
0.00172385 0.00000000 0.00000000 253.59 0.00 0.00
0.00000000 0.00172385 0.00000000 0.00 253.59 0.00
0.00000000 0.00000000 0.00098865 0.00 0.00 145.44
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
enthalpy new = -24.6061247951 Ry
new trust radius = 0.1887765624 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 211.67716 a.u.^3 ( 31.36732 Ang^3 )
density = 7.93019 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.555835495 0.000000000 0.765443494
-0.277917574 0.481367614 0.765443500
-0.277917574 -0.481367614 0.765443500
ATOMIC_POSITIONS (crystal)
As 0.282619061 0.282619056 0.282619056
As -0.282619061 -0.282619056 -0.282619056
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 8.40833, renormalised to 10.00000
total cpu time spent up to now is 2.3 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.2
total cpu time spent up to now is 2.9 secs
total energy = -25.38371844 Ry
Harris-Foulkes estimate = -24.32085137 Ry
estimated scf accuracy < 0.02063480 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 = 2.06E-04, avg # of iterations = 2.6
total cpu time spent up to now is 3.3 secs
total energy = -25.40139409 Ry
Harris-Foulkes estimate = -25.40441940 Ry
estimated scf accuracy < 0.00628303 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 = 6.28E-05, avg # of iterations = 1.1
total cpu time spent up to now is 3.5 secs
total energy = -25.40160182 Ry
Harris-Foulkes estimate = -25.40190575 Ry
estimated scf accuracy < 0.00065390 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 = 6.54E-06, avg # of iterations = 2.0
total cpu time spent up to now is 3.8 secs
total energy = -25.40164478 Ry
Harris-Foulkes estimate = -25.40167310 Ry
estimated scf accuracy < 0.00005052 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 = 5.05E-07, avg # of iterations = 2.8
total cpu time spent up to now is 4.2 secs
total energy = -25.40166956 Ry
Harris-Foulkes estimate = -25.40167030 Ry
estimated scf accuracy < 0.00000333 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 = 3.33E-08, avg # of iterations = 1.3
total cpu time spent up to now is 4.4 secs
total energy = -25.40166870 Ry
Harris-Foulkes estimate = -25.40166963 Ry
estimated scf accuracy < 0.00000166 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 = 1.66E-08, avg # of iterations = 2.0
Magnetic moment per site:
atom: 1 charge: 2.1592 magn: 0.0000 constr: 0.0000
atom: 2 charge: 2.1592 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 4.7 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.1633 ( 531 PWs) bands (ev):
-5.9367 7.0815 8.2031 8.2031 11.2579 13.8348 14.3548 14.3548
18.4337
k =-0.1499-0.2597 0.2722 ( 522 PWs) bands (ev):
-4.6715 2.2295 7.2108 8.1028 11.9026 13.1329 13.4307 16.5290
18.1828
k = 0.2998 0.5194-0.0544 ( 520 PWs) bands (ev):
-2.8548 -0.9762 6.9922 7.9648 10.0194 13.7449 14.3127 16.3157
20.8093
k = 0.1499 0.2597 0.0544 ( 525 PWs) bands (ev):
-5.2655 3.5948 7.0488 9.3437 10.6442 13.7210 15.1488 16.5917
18.0161
k =-0.2998 0.0000 0.3810 ( 519 PWs) bands (ev):
-4.1323 3.3397 5.1341 6.0874 9.0186 12.9442 16.5257 17.0164
19.1506
k = 0.1499 0.7790 0.0544 ( 510 PWs) bands (ev):
-2.0536 -0.0683 3.6589 5.6371 10.0894 14.2401 15.7480 18.9062
20.2713
k = 0.0000 0.5194 0.1633 ( 521 PWs) bands (ev):
-3.3505 0.4108 4.7585 8.2223 10.1012 14.6104 15.9233 16.2641
18.6225
k = 0.5997 0.0000-0.2722 ( 510 PWs) bands (ev):
-2.4289 0.5227 4.8730 5.4348 7.5394 12.5224 18.7267 20.6439
21.7476
k = 0.0000 0.0000 0.4899 ( 522 PWs) bands (ev):
-4.3331 1.9781 8.1314 8.1314 10.5521 11.9551 11.9551 14.3775
20.4087
k = 0.4498 0.7790 0.1633 ( 520 PWs) bands (ev):
-3.0367 1.3416 3.7838 6.7672 9.3543 14.2224 14.7922 17.7406
20.1084
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.1633 ( 531 PWs) bands (ev):
-5.9367 7.0816 8.2032 8.2032 11.2580 13.8349 14.3549 14.3549
18.4338
k =-0.1499-0.2597 0.2722 ( 522 PWs) bands (ev):
-4.6714 2.2295 7.2109 8.1028 11.9027 13.1330 13.4308 16.5291
18.1829
k = 0.2998 0.5194-0.0544 ( 520 PWs) bands (ev):
-2.8547 -0.9761 6.9923 7.9649 10.0195 13.7450 14.3128 16.3157
20.8093
k = 0.1499 0.2597 0.0544 ( 525 PWs) bands (ev):
-5.2654 3.5948 7.0488 9.3438 10.6443 13.7211 15.1489 16.5918
18.0161
k =-0.2998 0.0000 0.3810 ( 519 PWs) bands (ev):
-4.1322 3.3398 5.1342 6.0875 9.0186 12.9443 16.5258 17.0165
19.1507
k = 0.1499 0.7790 0.0544 ( 510 PWs) bands (ev):
-2.0535 -0.0682 3.6590 5.6371 10.0895 14.2402 15.7481 18.9063
20.2714
k = 0.0000 0.5194 0.1633 ( 521 PWs) bands (ev):
-3.3505 0.4108 4.7586 8.2223 10.1012 14.6105 15.9233 16.2642
18.6225
k = 0.5997 0.0000-0.2722 ( 510 PWs) bands (ev):
-2.4288 0.5228 4.8731 5.4349 7.5394 12.5225 18.7268 20.6440
21.7477
k = 0.0000 0.0000 0.4899 ( 522 PWs) bands (ev):
-4.3331 1.9782 8.1315 8.1315 10.5521 11.9552 11.9552 14.3776
20.4088
k = 0.4498 0.7790 0.1633 ( 520 PWs) bands (ev):
-3.0367 1.3417 3.7838 6.7673 9.3544 14.2224 14.7922 17.7407
20.1085
the Fermi energy is 11.9330 ev
! total energy = -25.40166894 Ry
Harris-Foulkes estimate = -25.40166894 Ry
estimated scf accuracy < 3.7E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 9.92254354 Ry
hartree contribution = 0.89911646 Ry
xc contribution = -6.68610865 Ry
ewald contribution = -29.53709277 Ry
smearing contrib. (-TS) = -0.00012752 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 -0.13944157
atom 2 type 1 force = 0.00000000 0.00000000 0.13944157
Total force = 0.197200 Total SCF correction = 0.000044
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 444.93
0.00333242 0.00000000 0.00000000 490.22 0.00 0.00
0.00000000 0.00333242 0.00000000 0.00 490.22 0.00
0.00000000 0.00000000 0.00240890 0.00 0.00 354.36
number of scf cycles = 2
number of bfgs steps = 1
enthalpy old = -24.6061247951 Ry
enthalpy new = -24.6821927842 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.3019835860 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 183.03356 a.u.^3 ( 27.12277 Ang^3 )
density = 9.17121 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.539853766 0.000000000 0.701633190
-0.269926745 0.467527030 0.701633218
-0.269926745 -0.467527030 0.701633218
ATOMIC_POSITIONS (crystal)
As 0.263860051 0.263860034 0.263860034
As -0.263860051 -0.263860034 -0.263860034
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 8.43513, renormalised to 10.00000
total cpu time spent up to now is 5.0 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 5.7 secs
total energy = -25.34462934 Ry
Harris-Foulkes estimate = -24.15515621 Ry
estimated scf accuracy < 0.01769353 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 = 1.77E-04, avg # of iterations = 2.1
total cpu time spent up to now is 6.0 secs
total energy = -25.35392389 Ry
Harris-Foulkes estimate = -25.35521561 Ry
estimated scf accuracy < 0.00290921 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 = 2.91E-05, avg # of iterations = 1.1
total cpu time spent up to now is 6.2 secs
total energy = -25.35401105 Ry
Harris-Foulkes estimate = -25.35413242 Ry
estimated scf accuracy < 0.00027641 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 6.5 secs
total energy = -25.35405126 Ry
Harris-Foulkes estimate = -25.35405815 Ry
estimated scf accuracy < 0.00001379 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 = 1.7
total cpu time spent up to now is 6.8 secs
total energy = -25.35405227 Ry
Harris-Foulkes estimate = -25.35405268 Ry
estimated scf accuracy < 0.00000073 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 = 7.33E-09, avg # of iterations = 2.5
Magnetic moment per site:
atom: 1 charge: 1.8721 magn: 0.0000 constr: 0.0000
atom: 2 charge: 1.8721 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 7.1 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.1782 ( 531 PWs) bands (ev):
-4.6205 9.9125 10.7890 10.7890 14.3254 17.6816 17.6816 17.9912
19.7715
k =-0.1544-0.2674 0.2969 ( 522 PWs) bands (ev):
-3.1157 4.1034 9.8092 11.8603 14.1837 14.3307 16.3499 19.7371
21.1373
k = 0.3087 0.5347-0.0594 ( 520 PWs) bands (ev):
-1.0934 0.6899 9.9550 10.4615 11.9452 15.7401 17.5256 19.6588
24.8246
k = 0.1544 0.2674 0.0594 ( 525 PWs) bands (ev):
-3.9459 6.2430 9.4929 11.3901 13.3913 17.6837 18.5316 19.3201
20.5551
k =-0.3087 0.0000 0.4157 ( 519 PWs) bands (ev):
-2.3094 5.6934 7.7049 8.0169 9.9728 16.1618 19.4719 20.3831
20.8735
k = 0.1544 0.8021 0.0594 ( 510 PWs) bands (ev):
0.3805 1.7730 5.1132 7.3126 12.5985 16.6469 18.2782 23.1595
23.6092
k = 0.0000 0.5347 0.1782 ( 521 PWs) bands (ev):
-1.7598 2.5260 7.2643 9.5064 13.4608 16.6330 19.1892 19.8717
21.3137
k = 0.6175 0.0000-0.2969 ( 510 PWs) bands (ev):
-0.4673 3.6384 5.4658 7.3446 9.0993 15.9645 21.7299 22.8441
25.5616
k = 0.0000 0.0000 0.5345 ( 522 PWs) bands (ev):
-2.1711 3.2604 10.8671 10.8671 13.5263 13.5263 13.8805 15.9383
24.4486
k = 0.4631 0.8021 0.1782 ( 520 PWs) bands (ev):
-0.1117 2.1283 5.6222 9.0777 10.9316 16.1662 18.1827 21.5569
22.8826
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.1782 ( 531 PWs) bands (ev):
-4.6205 9.9125 10.7891 10.7891 14.3254 17.6817 17.6817 17.9912
19.7716
k =-0.1544-0.2674 0.2969 ( 522 PWs) bands (ev):
-3.1157 4.1034 9.8092 11.8604 14.1838 14.3307 16.3499 19.7371
21.1374
k = 0.3087 0.5347-0.0594 ( 520 PWs) bands (ev):
-1.0934 0.6900 9.9550 10.4615 11.9452 15.7401 17.5257 19.6588
24.8246
k = 0.1544 0.2674 0.0594 ( 525 PWs) bands (ev):
-3.9458 6.2430 9.4929 11.3901 13.3914 17.6837 18.5316 19.3201
20.5551
k =-0.3087 0.0000 0.4157 ( 519 PWs) bands (ev):
-2.3094 5.6934 7.7049 8.0170 9.9728 16.1619 19.4720 20.3831
20.8735
k = 0.1544 0.8021 0.0594 ( 510 PWs) bands (ev):
0.3805 1.7730 5.1132 7.3126 12.5986 16.6469 18.2783 23.1595
23.6092
k = 0.0000 0.5347 0.1782 ( 521 PWs) bands (ev):
-1.7598 2.5260 7.2644 9.5064 13.4608 16.6330 19.1892 19.8717
21.3138
k = 0.6175 0.0000-0.2969 ( 510 PWs) bands (ev):
-0.4673 3.6385 5.4659 7.3446 9.0993 15.9645 21.7299 22.8441
25.5616
k = 0.0000 0.0000 0.5345 ( 522 PWs) bands (ev):
-2.1710 3.2604 10.8671 10.8671 13.5264 13.5264 13.8805 15.9384
24.4486
k = 0.4631 0.8021 0.1782 ( 520 PWs) bands (ev):
-0.1117 2.1283 5.6223 9.0777 10.9316 16.1662 18.1827 21.5569
22.8826
the Fermi energy is 14.1986 ev
! total energy = -25.35405246 Ry
Harris-Foulkes estimate = -25.35405246 Ry
estimated scf accuracy < 6.1E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 12.37612873 Ry
hartree contribution = 0.55960690 Ry
xc contribution = -6.86699986 Ry
ewald contribution = -31.42270232 Ry
smearing contrib. (-TS) = -0.00008591 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 -0.06407261
atom 2 type 1 force = 0.00000000 0.00000000 0.06407261
Total force = 0.090612 Total SCF correction = 0.000068
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 681.15
0.00460000 0.00000000 0.00000000 676.68 0.00 0.00
0.00000000 0.00460000 0.00000000 0.00 676.68 0.00
0.00000000 0.00000000 0.00469108 0.00 0.00 690.08
number of scf cycles = 3
number of bfgs steps = 2
enthalpy old = -24.6821927842 Ry
enthalpy new = -24.7319339319 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0715180728 bohr
new conv_thr = 0.0000000641 Ry
new unit-cell volume = 190.17020 a.u.^3 ( 28.18032 Ang^3 )
density = 8.82704 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.546566038 0.000000000 0.711195229
-0.273282891 0.473340027 0.711195264
-0.273282891 -0.473340027 0.711195264
ATOMIC_POSITIONS (crystal)
As 0.259013359 0.259013339 0.259013339
As -0.259013359 -0.259013339 -0.259013339
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.37526, renormalised to 10.00000
total cpu time spent up to now is 7.4 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.6
total cpu time spent up to now is 8.0 secs
total energy = -25.38978641 Ry
Harris-Foulkes estimate = -25.68128787 Ry
estimated scf accuracy < 0.00086576 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 = 8.66E-06, avg # of iterations = 2.0
total cpu time spent up to now is 8.3 secs
total energy = -25.39024023 Ry
Harris-Foulkes estimate = -25.39032288 Ry
estimated scf accuracy < 0.00017476 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 = 1.75E-06, avg # of iterations = 1.1
total cpu time spent up to now is 8.6 secs
total energy = -25.39025551 Ry
Harris-Foulkes estimate = -25.39026247 Ry
estimated scf accuracy < 0.00001723 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 = 1.72E-07, avg # of iterations = 1.2
total cpu time spent up to now is 8.8 secs
total energy = -25.39025715 Ry
Harris-Foulkes estimate = -25.39025749 Ry
estimated scf accuracy < 0.00000077 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 = 7.65E-09, avg # of iterations = 3.0
total cpu time spent up to now is 9.2 secs
total energy = -25.39025753 Ry
Harris-Foulkes estimate = -25.39025757 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 = 7.91E-10, avg # of iterations = 1.0
Magnetic moment per site:
atom: 1 charge: 1.8783 magn: 0.0000 constr: 0.0000
atom: 2 charge: 1.8783 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 9.4 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.1758 ( 531 PWs) bands (ev):
-4.8199 9.0291 10.2830 10.2830 13.3625 17.0774 17.0774 17.4616
18.9630
k =-0.1525-0.2641 0.2929 ( 522 PWs) bands (ev):
-3.3508 3.5999 9.2266 11.6228 13.1493 13.5910 15.4241 19.1738
20.0845
k = 0.3049 0.5282-0.0586 ( 520 PWs) bands (ev):
-1.3713 0.3036 9.5723 9.9077 11.2117 14.8602 16.7330 18.6003
23.9919
k = 0.1525 0.2641 0.0586 ( 525 PWs) bands (ev):
-4.1631 5.6770 9.0495 10.6815 12.7382 16.7392 17.9219 18.4114
19.3746
k =-0.3049 0.0000 0.4101 ( 519 PWs) bands (ev):
-2.5651 4.9813 7.4063 7.6118 9.1985 15.7759 18.6846 19.3936
19.7774
k = 0.1525 0.7922 0.0586 ( 510 PWs) bands (ev):
0.0484 1.3378 4.7638 6.7969 11.8953 15.8350 17.7092 22.2402
22.5658
k = 0.0000 0.5282 0.1758 ( 521 PWs) bands (ev):
-2.0360 2.0864 6.9288 8.8407 12.8262 15.6356 18.5852 18.9897
20.3175
k = 0.6099 0.0000-0.2929 ( 510 PWs) bands (ev):
-0.8097 3.4109 4.7272 6.9657 8.4734 15.5449 20.7287 21.5688
24.3831
k = 0.0000 0.0000 0.5273 ( 522 PWs) bands (ev):
-2.4036 2.6567 10.4488 10.4488 12.8311 12.8311 13.2316 14.9816
23.5665
k = 0.4574 0.7922 0.1758 ( 520 PWs) bands (ev):
-0.3056 1.4321 5.3211 8.6725 10.2599 15.3861 17.3842 20.6459
22.2407
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.1758 ( 531 PWs) bands (ev):
-4.8199 9.0291 10.2830 10.2830 13.3625 17.0774 17.0774 17.4616
18.9630
k =-0.1525-0.2641 0.2929 ( 522 PWs) bands (ev):
-3.3508 3.5999 9.2266 11.6228 13.1493 13.5910 15.4241 19.1738
20.0845
k = 0.3049 0.5282-0.0586 ( 520 PWs) bands (ev):
-1.3713 0.3036 9.5723 9.9077 11.2117 14.8602 16.7330 18.6003
23.9919
k = 0.1525 0.2641 0.0586 ( 525 PWs) bands (ev):
-4.1631 5.6770 9.0495 10.6815 12.7382 16.7392 17.9219 18.4114
19.3746
k =-0.3049 0.0000 0.4101 ( 519 PWs) bands (ev):
-2.5651 4.9813 7.4063 7.6118 9.1985 15.7759 18.6846 19.3936
19.7774
k = 0.1525 0.7922 0.0586 ( 510 PWs) bands (ev):
0.0484 1.3378 4.7638 6.7969 11.8953 15.8350 17.7092 22.2402
22.5658
k = 0.0000 0.5282 0.1758 ( 521 PWs) bands (ev):
-2.0360 2.0865 6.9288 8.8407 12.8262 15.6356 18.5852 18.9897
20.3175
k = 0.6099 0.0000-0.2929 ( 510 PWs) bands (ev):
-0.8097 3.4109 4.7272 6.9657 8.4734 15.5449 20.7287 21.5688
24.3831
k = 0.0000 0.0000 0.5273 ( 522 PWs) bands (ev):
-2.4036 2.6567 10.4488 10.4488 12.8311 12.8311 13.2316 14.9816
23.5665
k = 0.4574 0.7922 0.1758 ( 520 PWs) bands (ev):
-0.3056 1.4321 5.3211 8.6725 10.2599 15.3861 17.3842 20.6459
22.2407
the Fermi energy is 13.1968 ev
! total energy = -25.39025753 Ry
Harris-Foulkes estimate = -25.39025754 Ry
estimated scf accuracy < 8.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.89659167 Ry
hartree contribution = 0.57918791 Ry
xc contribution = -6.79962293 Ry
ewald contribution = -31.06639718 Ry
smearing contrib. (-TS) = -0.00001701 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 -0.04260602
atom 2 type 1 force = 0.00000000 0.00000000 0.04260602
Total force = 0.060254 Total SCF correction = 0.000016
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 525.80
0.00338982 0.00000000 0.00000000 498.66 0.00 0.00
0.00000000 0.00338982 0.00000000 0.00 498.66 0.00
0.00000000 0.00000000 0.00394331 0.00 0.00 580.08
number of scf cycles = 4
number of bfgs steps = 3
enthalpy old = -24.7319339319 Ry
enthalpy new = -24.7438820659 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.1594840281 bohr
new conv_thr = 0.0000000426 Ry
new unit-cell volume = 191.30940 a.u.^3 ( 28.34913 Ang^3 )
density = 8.77448 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.545424345 0.000000000 0.718453901
-0.272712069 0.472351291 0.718453952
-0.272712069 -0.472351291 0.718453952
ATOMIC_POSITIONS (crystal)
As 0.248350638 0.248350611 0.248350611
As -0.248350638 -0.248350611 -0.248350611
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.05955, renormalised to 10.00000
total cpu time spent up to now is 9.7 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 8.2
total cpu time spent up to now is 10.3 secs
total energy = -25.40060745 Ry
Harris-Foulkes estimate = -25.44672157 Ry
estimated scf accuracy < 0.00123959 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 = 1.24E-05, avg # of iterations = 1.0
total cpu time spent up to now is 10.6 secs
total energy = -25.40060990 Ry
Harris-Foulkes estimate = -25.40062355 Ry
estimated scf accuracy < 0.00009335 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 = 9.34E-07, avg # of iterations = 1.0
total cpu time spent up to now is 10.8 secs
total energy = -25.40061173 Ry
Harris-Foulkes estimate = -25.40061173 Ry
estimated scf accuracy < 0.00000005 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 = 4.70E-10, avg # of iterations = 4.0
total cpu time spent up to now is 11.2 secs
total energy = -25.40061241 Ry
Harris-Foulkes estimate = -25.40061242 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 = 4.70E-10, avg # of iterations = 1.0
Magnetic moment per site:
atom: 1 charge: 1.8108 magn: 0.0000 constr: 0.0000
atom: 2 charge: 1.8108 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 11.5 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.1740 ( 531 PWs) bands (ev):
-4.8323 8.7449 10.3298 10.3298 13.2293 17.0742 17.0742 17.7062
18.7929
k =-0.1528-0.2646 0.2900 ( 522 PWs) bands (ev):
-3.3646 3.5627 9.0022 12.1614 12.4598 13.5131 15.3422 19.3062
19.7032
k = 0.3056 0.5293-0.0580 ( 520 PWs) bands (ev):
-1.3484 0.2510 9.6429 9.7334 11.0816 14.5823 16.6493 18.1913
23.6340
k = 0.1528 0.2646 0.0580 ( 525 PWs) bands (ev):
-4.1681 5.6532 9.0894 10.4994 12.5978 16.5033 18.1060 18.1525
18.7734
k =-0.3056 0.0000 0.4060 ( 519 PWs) bands (ev):
-2.5861 4.7702 7.5474 7.6655 8.8880 15.8380 18.6423 19.3131
19.6534
k = 0.1528 0.7939 0.0580 ( 510 PWs) bands (ev):
0.0517 1.3038 4.7332 6.6122 11.7685 15.7583 17.7043 22.0341
22.5980
k = 0.0000 0.5293 0.1740 ( 521 PWs) bands (ev):
-2.0360 2.0710 6.9582 8.6039 12.7320 15.2385 18.4921 18.9892
20.1206
k = 0.6111 0.0000-0.2900 ( 510 PWs) bands (ev):
-0.8225 3.6600 4.2748 7.0145 8.3185 15.4953 20.5132 21.2591
24.2153
k = 0.0000 0.0000 0.5220 ( 522 PWs) bands (ev):
-2.4223 2.3797 10.5755 10.5755 12.7331 12.7331 13.4267 14.8281
23.4464
k = 0.4584 0.7939 0.1740 ( 520 PWs) bands (ev):
-0.1909 1.0656 5.3557 8.7322 10.2021 15.3100 17.4872 20.5945
22.2515
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.1740 ( 531 PWs) bands (ev):
-4.8323 8.7449 10.3298 10.3298 13.2293 17.0742 17.0742 17.7062
18.7929
k =-0.1528-0.2646 0.2900 ( 522 PWs) bands (ev):
-3.3646 3.5627 9.0022 12.1614 12.4598 13.5131 15.3422 19.3062
19.7032
k = 0.3056 0.5293-0.0580 ( 520 PWs) bands (ev):
-1.3484 0.2510 9.6429 9.7334 11.0816 14.5823 16.6493 18.1913
23.6340
k = 0.1528 0.2646 0.0580 ( 525 PWs) bands (ev):
-4.1681 5.6532 9.0894 10.4994 12.5978 16.5033 18.1060 18.1525
18.7734
k =-0.3056 0.0000 0.4060 ( 519 PWs) bands (ev):
-2.5861 4.7702 7.5474 7.6655 8.8880 15.8380 18.6423 19.3131
19.6534
k = 0.1528 0.7939 0.0580 ( 510 PWs) bands (ev):
0.0517 1.3038 4.7332 6.6122 11.7685 15.7583 17.7043 22.0341
22.5980
k = 0.0000 0.5293 0.1740 ( 521 PWs) bands (ev):
-2.0360 2.0710 6.9582 8.6039 12.7320 15.2385 18.4921 18.9892
20.1206
k = 0.6111 0.0000-0.2900 ( 510 PWs) bands (ev):
-0.8225 3.6600 4.2748 7.0145 8.3185 15.4953 20.5132 21.2591
24.2153
k = 0.0000 0.0000 0.5220 ( 522 PWs) bands (ev):
-2.4223 2.3797 10.5755 10.5755 12.7331 12.7331 13.4267 14.8281
23.4464
k = 0.4584 0.7939 0.1740 ( 520 PWs) bands (ev):
-0.1909 1.0656 5.3557 8.7322 10.2021 15.3100 17.4872 20.5945
22.2515
the Fermi energy is 12.7896 ev
! total energy = -25.40061241 Ry
Harris-Foulkes estimate = -25.40061241 Ry
estimated scf accuracy < 0.00000001 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.84263451 Ry
hartree contribution = 0.57430665 Ry
xc contribution = -6.78685421 Ry
ewald contribution = -31.03077235 Ry
smearing contrib. (-TS) = 0.00007299 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 0.00723382
atom 2 type 1 force = 0.00000000 0.00000000 -0.00723382
Total force = 0.010230 Total SCF correction = 0.000021
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 494.41
0.00317541 0.00000000 0.00000000 467.12 0.00 0.00
0.00000000 0.00317541 0.00000000 0.00 467.12 0.00
0.00000000 0.00000000 0.00373201 0.00 0.00 549.00
number of scf cycles = 5
number of bfgs steps = 4
enthalpy old = -24.7438820659 Ry
enthalpy new = -24.7503648794 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0303337274 bohr
new conv_thr = 0.0000000072 Ry
new unit-cell volume = 192.20678 a.u.^3 ( 28.48211 Ang^3 )
density = 8.73351 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.543729078 0.000000000 0.726332093
-0.271864437 0.470883147 0.726332144
-0.271864437 -0.470883147 0.726332144
ATOMIC_POSITIONS (crystal)
As 0.249489919 0.249489893 0.249489893
As -0.249489919 -0.249489893 -0.249489893
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.04669, renormalised to 10.00000
total cpu time spent up to now is 11.8 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 12.3 secs
total energy = -25.40470583 Ry
Harris-Foulkes estimate = -25.44061577 Ry
estimated scf accuracy < 0.00001900 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 = 1.90E-07, avg # of iterations = 2.0
total cpu time spent up to now is 12.6 secs
total energy = -25.40471056 Ry
Harris-Foulkes estimate = -25.40471118 Ry
estimated scf accuracy < 0.00000235 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 = 2.35E-08, avg # of iterations = 1.1
total cpu time spent up to now is 12.8 secs
total energy = -25.40471062 Ry
Harris-Foulkes estimate = -25.40471064 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 = 9.36E-10, avg # of iterations = 2.2
Magnetic moment per site:
atom: 1 charge: 1.8217 magn: 0.0000 constr: 0.0000
atom: 2 charge: 1.8217 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 13.1 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.1721 ( 531 PWs) bands (ev):
-4.8684 8.5219 10.3471 10.3471 13.1538 16.9881 16.9881 17.6923
18.7833
k =-0.1533-0.2655 0.2868 ( 522 PWs) bands (ev):
-3.4069 3.5409 8.7825 12.2042 12.3208 13.4822 15.2822 19.3381
19.4614
k = 0.3065 0.5309-0.0574 ( 520 PWs) bands (ev):
-1.3612 0.2051 9.5378 9.6195 11.0435 14.4602 16.5245 17.8733
23.2229
k = 0.1533 0.2655 0.0574 ( 525 PWs) bands (ev):
-4.1937 5.6149 9.0944 10.3727 12.4652 16.3435 17.8815 17.9765
18.6180
k =-0.3065 0.0000 0.4016 ( 519 PWs) bands (ev):
-2.6456 4.6119 7.5214 7.7041 8.8034 15.7624 18.6183 19.3228
19.6757
k = 0.1533 0.7964 0.0574 ( 510 PWs) bands (ev):
-0.0156 1.2829 4.7084 6.4702 11.6583 15.7371 17.6956 21.8549
22.5381
k = 0.0000 0.5309 0.1721 ( 521 PWs) bands (ev):
-2.0589 2.0442 6.8979 8.4939 12.5608 15.0160 18.3718 18.9588
20.0346
k = 0.6131 0.0000-0.2868 ( 510 PWs) bands (ev):
-0.8624 3.5819 4.1804 7.0437 8.2275 15.3333 20.3663 21.1607
24.0839
k = 0.0000 0.0000 0.5163 ( 522 PWs) bands (ev):
-2.5080 2.1956 10.6186 10.6186 12.7373 12.7373 13.5006 14.8818
23.2835
k = 0.4598 0.7964 0.1721 ( 520 PWs) bands (ev):
-0.2908 0.9360 5.3488 8.7523 10.2179 15.3101 17.5576 20.5942
22.0237
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.1721 ( 531 PWs) bands (ev):
-4.8684 8.5219 10.3471 10.3471 13.1538 16.9881 16.9881 17.6923
18.7833
k =-0.1533-0.2655 0.2868 ( 522 PWs) bands (ev):
-3.4069 3.5409 8.7825 12.2042 12.3208 13.4822 15.2822 19.3381
19.4614
k = 0.3065 0.5309-0.0574 ( 520 PWs) bands (ev):
-1.3612 0.2051 9.5378 9.6195 11.0435 14.4602 16.5245 17.8733
23.2229
k = 0.1533 0.2655 0.0574 ( 525 PWs) bands (ev):
-4.1937 5.6149 9.0944 10.3727 12.4652 16.3435 17.8815 17.9765
18.6180
k =-0.3065 0.0000 0.4016 ( 519 PWs) bands (ev):
-2.6456 4.6119 7.5214 7.7041 8.8034 15.7624 18.6183 19.3228
19.6757
k = 0.1533 0.7964 0.0574 ( 510 PWs) bands (ev):
-0.0156 1.2829 4.7084 6.4702 11.6583 15.7371 17.6956 21.8549
22.5381
k = 0.0000 0.5309 0.1721 ( 521 PWs) bands (ev):
-2.0589 2.0442 6.8979 8.4939 12.5608 15.0160 18.3718 18.9588
20.0346
k = 0.6131 0.0000-0.2868 ( 510 PWs) bands (ev):
-0.8624 3.5819 4.1804 7.0437 8.2275 15.3333 20.3663 21.1607
24.0839
k = 0.0000 0.0000 0.5163 ( 522 PWs) bands (ev):
-2.5080 2.1956 10.6186 10.6186 12.7373 12.7373 13.5006 14.8818
23.2835
k = 0.4598 0.7964 0.1721 ( 520 PWs) bands (ev):
-0.2908 0.9360 5.3488 8.7523 10.2179 15.3101 17.5576 20.5942
22.0237
the Fermi energy is 12.7946 ev
! total energy = -25.40471063 Ry
Harris-Foulkes estimate = -25.40471063 Ry
estimated scf accuracy < 2.8E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.77379369 Ry
hartree contribution = 0.58046020 Ry
xc contribution = -6.77983896 Ry
ewald contribution = -30.97914372 Ry
smearing contrib. (-TS) = 0.00001815 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 0.00217784
atom 2 type 1 force = 0.00000000 0.00000000 -0.00217784
Total force = 0.003080 Total SCF correction = 0.000004
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 480.35
0.00311303 0.00000000 0.00000000 457.94 0.00 0.00
0.00000000 0.00311303 0.00000000 0.00 457.94 0.00
0.00000000 0.00000000 0.00357002 0.00 0.00 525.17
number of scf cycles = 6
number of bfgs steps = 5
enthalpy old = -24.7503648794 Ry
enthalpy new = -24.7514129521 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0451125022 bohr
new conv_thr = 0.0000000022 Ry
new unit-cell volume = 192.30692 a.u.^3 ( 28.49694 Ang^3 )
density = 8.72896 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.539499625 0.000000000 0.738149380
-0.269749716 0.467220332 0.738149433
-0.269749716 -0.467220332 0.738149433
ATOMIC_POSITIONS (crystal)
As 0.250228995 0.250228969 0.250228969
As -0.250228995 -0.250228969 -0.250228969
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.00521, renormalised to 10.00000
total cpu time spent up to now is 13.4 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.2
total cpu time spent up to now is 13.9 secs
total energy = -25.40614669 Ry
Harris-Foulkes estimate = -25.41014588 Ry
estimated scf accuracy < 0.00001073 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 = 1.07E-07, avg # of iterations = 1.0
total cpu time spent up to now is 14.1 secs
total energy = -25.40614690 Ry
Harris-Foulkes estimate = -25.40614686 Ry
estimated scf accuracy < 0.00000090 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 = 9.04E-09, avg # of iterations = 1.0
Magnetic moment per site:
atom: 1 charge: 1.8246 magn: 0.0000 constr: 0.0000
atom: 2 charge: 1.8246 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 14.4 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.1693 ( 531 PWs) bands (ev):
-4.8845 8.2746 10.4947 10.4947 13.2149 16.9903 16.9903 17.8217
18.9006
k =-0.1545-0.2675 0.2822 ( 522 PWs) bands (ev):
-3.4249 3.6025 8.5228 12.2808 12.3366 13.5717 15.3497 19.2309
19.5376
k = 0.3089 0.5351-0.0564 ( 520 PWs) bands (ev):
-1.3175 0.2074 9.3181 9.6825 11.1042 14.4011 16.4806 17.5060
22.6967
k = 0.1545 0.2675 0.0564 ( 525 PWs) bands (ev):
-4.1880 5.6730 9.2086 10.2618 12.3701 16.2292 17.5995 17.8448
18.5715
k =-0.3089 0.0000 0.3951 ( 519 PWs) bands (ev):
-2.6868 4.4590 7.5630 7.8634 8.7964 15.7403 18.7362 19.5191
19.9072
k = 0.1545 0.8026 0.0564 ( 510 PWs) bands (ev):
-0.0481 1.3360 4.7393 6.3246 11.5989 15.8453 17.8154 21.7163
22.6165
k = 0.0000 0.5351 0.1693 ( 521 PWs) bands (ev):
-2.0351 2.0940 6.8807 8.4200 12.3841 14.7948 18.3279 19.0671
20.0764
k = 0.6179 0.0000-0.2822 ( 510 PWs) bands (ev):
-0.8532 3.5336 4.1231 7.1823 8.1788 15.1754 20.2847 21.1801
24.0392
k = 0.0000 0.0000 0.5080 ( 522 PWs) bands (ev):
-2.5952 1.9840 10.8005 10.8005 12.8741 12.8741 13.7766 15.1431
23.1791
k = 0.4634 0.8026 0.1693 ( 520 PWs) bands (ev):
-0.3962 0.8218 5.4147 8.8845 10.3686 15.4528 17.8460 20.7224
21.8297
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.1693 ( 531 PWs) bands (ev):
-4.8845 8.2746 10.4947 10.4947 13.2149 16.9903 16.9903 17.8217
18.9006
k =-0.1545-0.2675 0.2822 ( 522 PWs) bands (ev):
-3.4249 3.6025 8.5228 12.2808 12.3366 13.5717 15.3497 19.2309
19.5376
k = 0.3089 0.5351-0.0564 ( 520 PWs) bands (ev):
-1.3175 0.2074 9.3181 9.6825 11.1042 14.4011 16.4806 17.5060
22.6967
k = 0.1545 0.2675 0.0564 ( 525 PWs) bands (ev):
-4.1880 5.6730 9.2086 10.2618 12.3701 16.2292 17.5995 17.8448
18.5715
k =-0.3089 0.0000 0.3951 ( 519 PWs) bands (ev):
-2.6868 4.4590 7.5630 7.8634 8.7964 15.7403 18.7362 19.5191
19.9072
k = 0.1545 0.8026 0.0564 ( 510 PWs) bands (ev):
-0.0481 1.3360 4.7393 6.3246 11.5989 15.8453 17.8154 21.7163
22.6165
k = 0.0000 0.5351 0.1693 ( 521 PWs) bands (ev):
-2.0351 2.0940 6.8807 8.4200 12.3841 14.7948 18.3279 19.0671
20.0764
k = 0.6179 0.0000-0.2822 ( 510 PWs) bands (ev):
-0.8532 3.5336 4.1231 7.1823 8.1788 15.1754 20.2847 21.1801
24.0392
k = 0.0000 0.0000 0.5080 ( 522 PWs) bands (ev):
-2.5952 1.9840 10.8005 10.8005 12.8741 12.8741 13.7766 15.1431
23.1791
k = 0.4634 0.8026 0.1693 ( 520 PWs) bands (ev):
-0.3962 0.8218 5.4147 8.8845 10.3686 15.4528 17.8460 20.7224
21.8297
the Fermi energy is 12.9314 ev
! total energy = -25.40614692 Ry
Harris-Foulkes estimate = -25.40614691 Ry
estimated scf accuracy < 8.1E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.75895741 Ry
hartree contribution = 0.58343757 Ry
xc contribution = -6.77985983 Ry
ewald contribution = -30.96870018 Ry
smearing contrib. (-TS) = 0.00001812 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 -0.00093343
atom 2 type 1 force = 0.00000000 0.00000000 0.00093343
Total force = 0.001320 Total SCF correction = 0.000002
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 478.08
0.00316745 0.00000000 0.00000000 465.95 0.00 0.00
0.00000000 0.00316745 0.00000000 0.00 465.95 0.00
0.00000000 0.00000000 0.00341489 0.00 0.00 502.35
number of scf cycles = 7
number of bfgs steps = 6
enthalpy old = -24.7514129521 Ry
enthalpy new = -24.7525088739 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0451710936 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 191.31103 a.u.^3 ( 28.34937 Ang^3 )
density = 8.77440 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.533771742 0.000000000 0.750171397
-0.266885784 0.462259839 0.750171454
-0.266885784 -0.462259839 0.750171454
ATOMIC_POSITIONS (crystal)
As 0.250426138 0.250426113 0.250426113
As -0.250426138 -0.250426113 -0.250426113
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.94795, renormalised to 10.00000
total cpu time spent up to now is 14.7 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.53E-08, avg # of iterations = 1.0
total cpu time spent up to now is 15.4 secs
total energy = -25.40319605 Ry
Harris-Foulkes estimate = -25.36314681 Ry
estimated scf accuracy < 0.00000654 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 = 6.54E-08, avg # of iterations = 2.3
total cpu time spent up to now is 15.7 secs
total energy = -25.40320127 Ry
Harris-Foulkes estimate = -25.40320178 Ry
estimated scf accuracy < 0.00000197 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 = 1.97E-08, avg # of iterations = 1.5
total cpu time spent up to now is 16.0 secs
total energy = -25.40320127 Ry
Harris-Foulkes estimate = -25.40320133 Ry
estimated scf accuracy < 0.00000028 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 = 2.75E-09, avg # of iterations = 1.8
total cpu time spent up to now is 16.2 secs
total energy = -25.40320129 Ry
Harris-Foulkes estimate = -25.40320130 Ry
estimated scf accuracy < 7.1E-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 = 7.06E-11, avg # of iterations = 2.5
Magnetic moment per site:
atom: 1 charge: 1.8174 magn: 0.0000 constr: 0.0000
atom: 2 charge: 1.8174 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 16.5 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.1666 ( 531 PWs) bands (ev):
-4.8647 8.0791 10.7616 10.7616 13.4384 17.1185 17.1185 18.1034
18.8110
k =-0.1561-0.2704 0.2777 ( 522 PWs) bands (ev):
-3.3998 3.7481 8.3246 12.4256 12.5044 13.7856 15.5463 19.1058
19.8992
k = 0.3122 0.5408-0.0555 ( 520 PWs) bands (ev):
-1.2128 0.2757 9.1631 9.8430 11.2661 14.4496 16.5655 17.2214
22.2447
k = 0.1561 0.2704 0.0555 ( 525 PWs) bands (ev):
-4.1408 5.8390 9.4272 10.2041 12.3694 16.1907 17.3900 17.8303
18.6647
k =-0.3122 0.0000 0.3888 ( 519 PWs) bands (ev):
-2.6828 4.3672 7.6885 8.1221 8.8993 15.8105 18.9946 19.8755
20.3091
k = 0.1561 0.8112 0.0555 ( 510 PWs) bands (ev):
-0.0150 1.4672 4.8345 6.2378 11.6280 16.0705 18.0699 21.6664
22.6764
k = 0.0000 0.5408 0.1666 ( 521 PWs) bands (ev):
-1.9558 2.2291 6.9342 8.4243 12.2677 14.6625 18.4133 19.3124
20.2689
k = 0.6245 0.0000-0.2777 ( 510 PWs) bands (ev):
-0.7780 3.5648 4.1202 7.4135 8.2052 15.1058 20.3148 21.3266
24.0849
k = 0.0000 0.0000 0.4999 ( 522 PWs) bands (ev):
-2.6427 1.8223 11.0992 11.0992 13.1314 13.1314 14.2175 15.5658
23.1899
k = 0.4684 0.8112 0.1666 ( 520 PWs) bands (ev):
-0.4525 0.7649 5.5584 9.1168 10.6358 15.7230 18.3038 20.8723
21.8700
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.1666 ( 531 PWs) bands (ev):
-4.8647 8.0791 10.7616 10.7616 13.4384 17.1185 17.1185 18.1034
18.8110
k =-0.1561-0.2704 0.2777 ( 522 PWs) bands (ev):
-3.3998 3.7481 8.3246 12.4256 12.5044 13.7856 15.5463 19.1058
19.8992
k = 0.3122 0.5408-0.0555 ( 520 PWs) bands (ev):
-1.2128 0.2757 9.1631 9.8430 11.2661 14.4496 16.5655 17.2214
22.2447
k = 0.1561 0.2704 0.0555 ( 525 PWs) bands (ev):
-4.1408 5.8390 9.4272 10.2041 12.3694 16.1907 17.3900 17.8303
18.6647
k =-0.3122 0.0000 0.3888 ( 519 PWs) bands (ev):
-2.6828 4.3672 7.6885 8.1221 8.8993 15.8105 18.9946 19.8755
20.3091
k = 0.1561 0.8112 0.0555 ( 510 PWs) bands (ev):
-0.0150 1.4672 4.8345 6.2378 11.6280 16.0705 18.0699 21.6664
22.6764
k = 0.0000 0.5408 0.1666 ( 521 PWs) bands (ev):
-1.9558 2.2291 6.9342 8.4243 12.2677 14.6625 18.4133 19.3124
20.2689
k = 0.6245 0.0000-0.2777 ( 510 PWs) bands (ev):
-0.7780 3.5648 4.1202 7.4135 8.2052 15.1058 20.3148 21.3266
24.0849
k = 0.0000 0.0000 0.4999 ( 522 PWs) bands (ev):
-2.6427 1.8223 11.0992 11.0992 13.1314 13.1314 14.2175 15.5658
23.1899
k = 0.4684 0.8112 0.1666 ( 520 PWs) bands (ev):
-0.4525 0.7649 5.5584 9.1168 10.6358 15.7230 18.3038 20.8723
21.8700
the Fermi energy is 13.1887 ev
! total energy = -25.40320129 Ry
Harris-Foulkes estimate = -25.40320129 Ry
estimated scf accuracy < 9.4E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.82573908 Ry
hartree contribution = 0.57944770 Ry
xc contribution = -6.78866649 Ry
ewald contribution = -31.01973971 Ry
smearing contrib. (-TS) = 0.00001812 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 -0.00183672
atom 2 type 1 force = 0.00000000 0.00000000 0.00183672
Total force = 0.002598 Total SCF correction = 0.000002
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 491.80
0.00336305 0.00000000 0.00000000 494.72 0.00 0.00
0.00000000 0.00336305 0.00000000 0.00 494.72 0.00
0.00000000 0.00000000 0.00330353 0.00 0.00 485.97
number of scf cycles = 8
number of bfgs steps = 7
enthalpy old = -24.7525088739 Ry
enthalpy new = -24.7529481984 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0099089963 bohr
new conv_thr = 0.0000000018 Ry
new unit-cell volume = 190.99414 a.u.^3 ( 28.30241 Ang^3 )
density = 8.78896 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.534287261 0.000000000 0.747484258
-0.267143544 0.462706292 0.747484315
-0.267143544 -0.462706292 0.747484315
ATOMIC_POSITIONS (crystal)
As 0.250142599 0.250142573 0.250142573
As -0.250142599 -0.250142573 -0.250142573
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.98341, renormalised to 10.00000
total cpu time spent up to now is 16.8 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.63E-08, avg # of iterations = 1.4
total cpu time spent up to now is 17.5 secs
total energy = -25.40217295 Ry
Harris-Foulkes estimate = -25.38939092 Ry
estimated scf accuracy < 0.00000164 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 = 1.64E-08, avg # of iterations = 2.0
total cpu time spent up to now is 17.8 secs
total energy = -25.40217359 Ry
Harris-Foulkes estimate = -25.40217365 Ry
estimated scf accuracy < 0.00000021 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 = 2.15E-09, avg # of iterations = 1.0
total cpu time spent up to now is 18.0 secs
total energy = -25.40217360 Ry
Harris-Foulkes estimate = -25.40217360 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 = 1.59E-10, avg # of iterations = 1.4
Magnetic moment per site:
atom: 1 charge: 1.8143 magn: 0.0000 constr: 0.0000
atom: 2 charge: 1.8143 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 18.3 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.1672 ( 531 PWs) bands (ev):
-4.8525 8.1617 10.7561 10.7561 13.4668 17.1473 17.1473 18.1149
18.8774
k =-0.1560-0.2701 0.2787 ( 522 PWs) bands (ev):
-3.3857 3.7597 8.3908 12.4670 12.4934 13.7962 15.5767 19.1863
19.8837
k = 0.3119 0.5403-0.0557 ( 520 PWs) bands (ev):
-1.2075 0.2904 9.2246 9.8511 11.2821 14.4864 16.6082 17.3274
22.3743
k = 0.1560 0.2701 0.0557 ( 525 PWs) bands (ev):
-4.1318 5.8526 9.4254 10.2578 12.4110 16.2650 17.4680 17.8849
18.7063
k =-0.3119 0.0000 0.3902 ( 519 PWs) bands (ev):
-2.6633 4.4237 7.6998 8.1099 8.9186 15.8332 19.0068 19.8771
20.3132
k = 0.1560 0.8104 0.0557 ( 510 PWs) bands (ev):
0.0075 1.4761 4.8424 6.2799 11.6691 16.0869 18.0660 21.7441
22.7624
k = 0.0000 0.5403 0.1672 ( 521 PWs) bands (ev):
-1.9477 2.2387 6.9547 8.4567 12.3356 14.7332 18.4479 19.3294
20.2978
k = 0.6239 0.0000-0.2787 ( 510 PWs) bands (ev):
-0.7644 3.5991 4.1419 7.4043 8.2386 15.1500 20.3719 21.3713
24.1599
k = 0.0000 0.0000 0.5017 ( 522 PWs) bands (ev):
-2.6146 1.8796 11.0874 11.0874 13.1292 13.1292 14.1982 15.5487
23.2516
k = 0.4679 0.8104 0.1672 ( 520 PWs) bands (ev):
-0.4173 0.8038 5.5593 9.1109 10.6328 15.7275 18.2904 20.9121
21.9142
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.1672 ( 531 PWs) bands (ev):
-4.8525 8.1617 10.7561 10.7561 13.4668 17.1473 17.1473 18.1149
18.8774
k =-0.1560-0.2701 0.2787 ( 522 PWs) bands (ev):
-3.3857 3.7597 8.3908 12.4670 12.4934 13.7962 15.5767 19.1863
19.8837
k = 0.3119 0.5403-0.0557 ( 520 PWs) bands (ev):
-1.2075 0.2904 9.2246 9.8511 11.2821 14.4864 16.6082 17.3274
22.3743
k = 0.1560 0.2701 0.0557 ( 525 PWs) bands (ev):
-4.1318 5.8526 9.4254 10.2578 12.4110 16.2650 17.4680 17.8849
18.7063
k =-0.3119 0.0000 0.3902 ( 519 PWs) bands (ev):
-2.6633 4.4237 7.6998 8.1099 8.9186 15.8332 19.0068 19.8771
20.3132
k = 0.1560 0.8104 0.0557 ( 510 PWs) bands (ev):
0.0075 1.4761 4.8424 6.2799 11.6691 16.0869 18.0660 21.7441
22.7624
k = 0.0000 0.5403 0.1672 ( 521 PWs) bands (ev):
-1.9477 2.2387 6.9547 8.4567 12.3356 14.7332 18.4479 19.3294
20.2978
k = 0.6239 0.0000-0.2787 ( 510 PWs) bands (ev):
-0.7644 3.5991 4.1419 7.4043 8.2386 15.1500 20.3719 21.3713
24.1599
k = 0.0000 0.0000 0.5017 ( 522 PWs) bands (ev):
-2.6146 1.8796 11.0874 11.0874 13.1292 13.1292 14.1982 15.5487
23.2516
k = 0.4679 0.8104 0.1672 ( 520 PWs) bands (ev):
-0.4173 0.8038 5.5593 9.1109 10.6328 15.7275 18.2904 20.9121
21.9142
the Fermi energy is 13.4096 ev
! total energy = -25.40217360 Ry
Harris-Foulkes estimate = -25.40217360 Ry
estimated scf accuracy < 2.6E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.84844573 Ry
hartree contribution = 0.57791827 Ry
xc contribution = -6.79138763 Ry
ewald contribution = -31.03715903 Ry
smearing contrib. (-TS) = 0.00000906 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 -0.00062362
atom 2 type 1 force = 0.00000000 0.00000000 0.00062362
Total force = 0.000882 Total SCF correction = 0.000001
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 496.89
0.00337774 0.00000000 0.00000000 496.88 0.00 0.00
0.00000000 0.00337774 0.00000000 0.00 496.88 0.00
0.00000000 0.00000000 0.00337780 0.00 0.00 496.89
number of scf cycles = 9
number of bfgs steps = 8
enthalpy old = -24.7529481984 Ry
enthalpy new = -24.7529975897 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0021498310 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 190.79994 a.u.^3 ( 28.27363 Ang^3 )
density = 8.79790 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.534113158 0.000000000 0.747211116
-0.267056494 0.462555515 0.747211174
-0.267056494 -0.462555515 0.747211174
ATOMIC_POSITIONS (crystal)
As 0.250005845 0.250005818 0.250005818
As -0.250005845 -0.250005818 -0.250005818
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.98982, renormalised to 10.00000
total cpu time spent up to now is 18.5 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.72E-09, avg # of iterations = 2.3
total cpu time spent up to now is 19.1 secs
total energy = -25.40151681 Ry
Harris-Foulkes estimate = -25.39367069 Ry
estimated scf accuracy < 0.00000035 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 = 3.53E-09, avg # of iterations = 2.0
total cpu time spent up to now is 19.4 secs
total energy = -25.40151703 Ry
Harris-Foulkes estimate = -25.40151705 Ry
estimated scf accuracy < 0.00000007 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 = 6.84E-10, avg # of iterations = 1.0
total cpu time spent up to now is 19.7 secs
total energy = -25.40151703 Ry
Harris-Foulkes estimate = -25.40151703 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 = 7.68E-11, avg # of iterations = 1.8
Magnetic moment per site:
atom: 1 charge: 1.8123 magn: 0.0000 constr: 0.0000
atom: 2 charge: 1.8123 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 19.9 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8461 8.1811 10.7721 10.7721 13.4935 17.1678 17.1678 18.1382
18.8949
k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev):
-3.3782 3.7740 8.4047 12.4946 12.4996 13.8151 15.6016 19.2104
19.9027
k = 0.3120 0.5405-0.0558 ( 520 PWs) bands (ev):
-1.1982 0.3011 9.2393 9.8654 11.2994 14.5050 16.6312 17.3510
22.3967
k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev):
-4.1250 5.8694 9.4397 10.2749 12.4280 16.2907 17.4857 17.9064
18.7298
k =-0.3120 0.0000 0.3903 ( 519 PWs) bands (ev):
-2.6550 4.4400 7.7129 8.1227 8.9342 15.8475 19.0291 19.9017
20.3414
k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev):
0.0189 1.4886 4.8522 6.2915 11.6875 16.1081 18.0823 21.7709
22.7868
k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev):
-1.9390 2.2518 6.9667 8.4705 12.3545 14.7531 18.4680 19.3526
20.3226
k = 0.6241 0.0000-0.2788 ( 510 PWs) bands (ev):
-0.7537 3.6147 4.1510 7.4163 8.2538 15.1640 20.3966 21.3984
24.1908
k = 0.0000 0.0000 0.5019 ( 522 PWs) bands (ev):
-2.6064 1.8921 11.1029 11.1029 13.1459 13.1459 14.2202 15.5704
23.2768
k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev):
-0.4069 0.8159 5.5696 9.1243 10.6497 15.7474 18.3154 20.9338
21.9393
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8461 8.1811 10.7721 10.7721 13.4935 17.1678 17.1678 18.1382
18.8949
k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev):
-3.3782 3.7740 8.4047 12.4946 12.4996 13.8151 15.6016 19.2104
19.9027
k = 0.3120 0.5405-0.0558 ( 520 PWs) bands (ev):
-1.1982 0.3011 9.2393 9.8654 11.2994 14.5050 16.6312 17.3510
22.3967
k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev):
-4.1250 5.8694 9.4397 10.2749 12.4280 16.2907 17.4857 17.9064
18.7298
k =-0.3120 0.0000 0.3903 ( 519 PWs) bands (ev):
-2.6550 4.4400 7.7129 8.1227 8.9342 15.8475 19.0291 19.9017
20.3414
k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev):
0.0189 1.4886 4.8522 6.2915 11.6875 16.1081 18.0823 21.7709
22.7868
k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev):
-1.9390 2.2518 6.9667 8.4705 12.3545 14.7531 18.4680 19.3526
20.3226
k = 0.6241 0.0000-0.2788 ( 510 PWs) bands (ev):
-0.7537 3.6147 4.1510 7.4163 8.2538 15.1640 20.3966 21.3984
24.1908
k = 0.0000 0.0000 0.5019 ( 522 PWs) bands (ev):
-2.6064 1.8921 11.1029 11.1029 13.1459 13.1459 14.2202 15.5704
23.2768
k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev):
-0.4069 0.8159 5.5696 9.1243 10.6497 15.7474 18.3154 20.9338
21.9393
the Fermi energy is 13.4362 ev
! total energy = -25.40151703 Ry
Harris-Foulkes estimate = -25.40151703 Ry
estimated scf accuracy < 1.3E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.86224635 Ry
hartree contribution = 0.57698880 Ry
xc contribution = -6.79306292 Ry
ewald contribution = -31.04769832 Ry
smearing contrib. (-TS) = 0.00000906 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 -0.00002588
atom 2 type 1 force = 0.00000000 0.00000000 0.00002588
Total force = 0.000037 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 499.90
0.00339782 0.00000000 0.00000000 499.84 0.00 0.00
0.00000000 0.00339782 0.00000000 0.00 499.84 0.00
0.00000000 0.00000000 0.00339903 0.00 0.00 500.01
Begin final coordinates
new unit-cell volume = 190.79994 a.u.^3 ( 28.27363 Ang^3 )
density = 8.79790 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.534113158 0.000000000 0.747211116
-0.267056494 0.462555515 0.747211174
-0.267056494 -0.462555515 0.747211174
ATOMIC_POSITIONS (crystal)
As 0.250005845 0.250005818 0.250005818
As -0.250005845 -0.250005818 -0.250005818
End final coordinates
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
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 20.3 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.5
total cpu time spent up to now is 20.6 secs
total energy = -25.40010145 Ry
Harris-Foulkes estimate = -25.39531828 Ry
estimated scf accuracy < 0.01632722 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 20.9 secs
total energy = -25.40150317 Ry
Harris-Foulkes estimate = -25.40059262 Ry
estimated scf accuracy < 0.00140843 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 21.1 secs
total energy = -25.40151415 Ry
Harris-Foulkes estimate = -25.40151307 Ry
estimated scf accuracy < 0.00000135 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 = 1.35E-08, avg # of iterations = 3.4
total cpu time spent up to now is 21.5 secs
total energy = -25.40151698 Ry
Harris-Foulkes estimate = -25.40151689 Ry
estimated scf accuracy < 0.00000027 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 = 2.68E-09, avg # of iterations = 1.6
total cpu time spent up to now is 21.8 secs
total energy = -25.40151702 Ry
Harris-Foulkes estimate = -25.40151707 Ry
estimated scf accuracy < 0.00000011 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 = 1.06E-09, avg # of iterations = 1.5
total cpu time spent up to now is 22.0 secs
total energy = -25.40151703 Ry
Harris-Foulkes estimate = -25.40151703 Ry
estimated scf accuracy < 1.2E-09 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 = 1.18E-11, avg # of iterations = 2.6
Magnetic moment per site:
atom: 1 charge: 1.8123 magn: 0.0000 constr: 0.0000
atom: 2 charge: 1.8123 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 22.3 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8461 8.1811 10.7721 10.7721 13.4935 17.1679 17.1679 18.1382
18.8949
k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev):
-3.3782 3.7741 8.4047 12.4946 12.4996 13.8151 15.6016 19.2104
19.9027
k = 0.3120 0.5405-0.0558 ( 520 PWs) bands (ev):
-1.1982 0.3011 9.2393 9.8655 11.2994 14.5050 16.6312 17.3510
22.3967
k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev):
-4.1250 5.8694 9.4397 10.2749 12.4280 16.2907 17.4857 17.9064
18.7298
k =-0.3120 0.0000 0.3903 ( 519 PWs) bands (ev):
-2.6550 4.4400 7.7129 8.1227 8.9342 15.8475 19.0291 19.9017
20.3414
k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev):
0.0189 1.4886 4.8522 6.2915 11.6875 16.1082 18.0823 21.7709
22.7841
k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev):
-1.9389 2.2518 6.9667 8.4705 12.3546 14.7531 18.4680 19.3526
20.3226
k = 0.6241 0.0000-0.2788 ( 510 PWs) bands (ev):
-0.7537 3.6148 4.1510 7.4163 8.2538 15.1640 20.3966 21.3985
24.1909
k = 0.0000 0.0000 0.5019 ( 522 PWs) bands (ev):
-2.6064 1.8921 11.1029 11.1029 13.1460 13.1460 14.2202 15.5704
23.2768
k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev):
-0.4069 0.8159 5.5696 9.1243 10.6497 15.7474 18.3154 20.9338
21.9392
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8461 8.1811 10.7722 10.7722 13.4935 17.1679 17.1679 18.1382
18.8949
k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev):
-3.3782 3.7741 8.4047 12.4946 12.4996 13.8151 15.6016 19.2104
19.9027
k = 0.3120 0.5405-0.0558 ( 520 PWs) bands (ev):
-1.1982 0.3011 9.2393 9.8655 11.2994 14.5050 16.6312 17.3510
22.3967
k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev):
-4.1250 5.8695 9.4397 10.2749 12.4280 16.2907 17.4857 17.9064
18.7299
k =-0.3120 0.0000 0.3903 ( 519 PWs) bands (ev):
-2.6550 4.4400 7.7129 8.1227 8.9342 15.8475 19.0291 19.9017
20.3414
k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev):
0.0189 1.4886 4.8522 6.2915 11.6875 16.1082 18.0823 21.7710
22.7841
k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev):
-1.9389 2.2518 6.9667 8.4705 12.3546 14.7531 18.4680 19.3526
20.3226
k = 0.6241 0.0000-0.2788 ( 510 PWs) bands (ev):
-0.7537 3.6148 4.1510 7.4163 8.2538 15.1640 20.3966 21.3985
24.1909
k = 0.0000 0.0000 0.5019 ( 522 PWs) bands (ev):
-2.6064 1.8921 11.1029 11.1029 13.1460 13.1460 14.2202 15.5704
23.2768
k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev):
-0.4069 0.8159 5.5696 9.1243 10.6498 15.7475 18.3154 20.9338
21.9393
the Fermi energy is 13.4363 ev
! total energy = -25.40151703 Ry
Harris-Foulkes estimate = -25.40151703 Ry
estimated scf accuracy < 6.7E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.86224876 Ry
hartree contribution = 0.57698427 Ry
xc contribution = -6.79306080 Ry
ewald contribution = -31.04769832 Ry
smearing contrib. (-TS) = 0.00000906 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 -0.00002542
atom 2 type 1 force = 0.00000000 0.00000000 0.00002542
Total force = 0.000036 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 499.89
0.00339776 0.00000000 0.00000000 499.83 0.00 0.00
0.00000000 0.00339776 0.00000000 0.00 499.83 0.00
0.00000000 0.00000000 0.00339897 0.00 0.00 500.01
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 = -24.7530010966 Ry
Begin final coordinates
new unit-cell volume = 190.79994 a.u.^3 ( 28.27363 Ang^3 )
density = 8.79790 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.534113158 0.000000000 0.747211116
-0.267056494 0.462555515 0.747211174
-0.267056494 -0.462555515 0.747211174
ATOMIC_POSITIONS (crystal)
As 0.250005845 0.250005818 0.250005818
As -0.250005845 -0.250005818 -0.250005818
End final coordinates
A final scf calculation at the relaxed structure.
The G-vectors are recalculated for the final unit cell
Results may differ from those at the preceding step.
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 287 287 93 3221 3221 633
bravais-lattice index = 0
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 190.7999 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 9
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 7.010336 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.534113 0.000000 0.747211 )
a(2) = ( -0.267056 0.462556 0.747211 )
a(3) = ( -0.267056 -0.462556 0.747211 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.248175 0.000000 0.446103 )
b(2) = ( -0.624088 1.080951 0.446103 )
b(3) = ( -0.624088 -1.080951 0.446103 )
PseudoPot. # 1 for As read from file:
/home/giannozz/espresso/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)
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 0.5604214 )
2 As tau( 2) = ( -0.0000001 0.0000000 -0.5604214 )
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.1672887), wk = 0.0312500
k( 2) = ( -0.1560219 -0.2702378 0.2788146), wk = 0.0937500
k( 3) = ( 0.3120438 0.5404757 -0.0557629), wk = 0.0937500
k( 4) = ( 0.1560219 0.2702378 0.0557629), wk = 0.0937500
k( 5) = ( -0.3120437 0.0000000 0.3903404), wk = 0.0937500
k( 6) = ( 0.1560219 0.8107135 0.0557629), wk = 0.1875000
k( 7) = ( 0.0000000 0.5404757 0.1672887), wk = 0.1875000
k( 8) = ( 0.6240875 0.0000000 -0.2788146), wk = 0.0937500
k( 9) = ( 0.0000000 0.0000000 0.5018662), wk = 0.0312500
k( 10) = ( 0.4680657 0.8107135 0.1672887), wk = 0.0937500
Dense grid: 3221 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 5.70 MB
Generating pointlists ...
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 22.7 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 10.5
total cpu time spent up to now is 23.5 secs
total energy = -25.39786408 Ry
Harris-Foulkes estimate = -25.40003156 Ry
estimated scf accuracy < 0.01490713 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 23.7 secs
total energy = -25.39784269 Ry
Harris-Foulkes estimate = -25.39797728 Ry
estimated scf accuracy < 0.00110529 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 23.9 secs
total energy = -25.39785276 Ry
Harris-Foulkes estimate = -25.39785324 Ry
estimated scf accuracy < 0.00000170 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 = 1.70E-08, avg # of iterations = 3.0
total cpu time spent up to now is 24.3 secs
total energy = -25.39785452 Ry
Harris-Foulkes estimate = -25.39785457 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 = 1.29E-09, avg # of iterations = 1.2
total cpu time spent up to now is 24.5 secs
total energy = -25.39785453 Ry
Harris-Foulkes estimate = -25.39785453 Ry
estimated scf accuracy < 4.5E-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 = 4.49E-11, avg # of iterations = 2.1
Magnetic moment per site:
atom: 1 charge: 2.4546 magn: 0.0000 constr: 0.0000
atom: 2 charge: 2.4546 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 24.8 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.1673 ( 396 PWs) bands (ev):
-4.8415 8.1940 10.7721 10.7721 13.5173 17.1701 17.1701 18.1436
18.8986
k =-0.1560-0.2702 0.2788 ( 397 PWs) bands (ev):
-3.3731 3.7836 8.4063 12.4956 12.5008 13.8201 15.6149 19.2148
19.9070
k = 0.3120 0.5405-0.0558 ( 401 PWs) bands (ev):
-1.1925 0.3079 9.2414 9.8659 11.3046 14.5063 16.6392 17.3575
22.4006
k = 0.1560 0.2702 0.0558 ( 396 PWs) bands (ev):
-4.1203 5.8812 9.4402 10.2794 12.4305 16.3064 17.4908 17.9082
18.7351
k =-0.3120 0.0000 0.3903 ( 407 PWs) bands (ev):
-2.6500 4.4492 7.7150 8.1229 8.9379 15.8499 19.0313 19.9060
20.3503
k = 0.1560 0.8107 0.0558 ( 402 PWs) bands (ev):
0.0252 1.4955 4.8533 6.2925 11.6907 16.1115 18.0850 21.7742
22.7876
k = 0.0000 0.5405 0.1673 ( 405 PWs) bands (ev):
-1.9337 2.2602 6.9681 8.4725 12.3583 14.7563 18.4723 19.3595
20.3261
k = 0.6241 0.0000-0.2788 ( 410 PWs) bands (ev):
-0.7483 3.6230 4.1519 7.4165 8.2564 15.1665 20.3980 21.4016
24.1952
k = 0.0000 0.0000 0.5019 ( 407 PWs) bands (ev):
-2.6011 1.8994 11.1035 11.1035 13.1472 13.1472 14.2307 15.5784
23.2830
k = 0.4681 0.8107 0.1673 ( 403 PWs) bands (ev):
-0.4008 0.8235 5.5709 9.1248 10.6549 15.7488 18.3234 20.9368
21.9430
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.1673 ( 396 PWs) bands (ev):
-4.8415 8.1940 10.7721 10.7721 13.5173 17.1701 17.1701 18.1436
18.8986
k =-0.1560-0.2702 0.2788 ( 397 PWs) bands (ev):
-3.3731 3.7836 8.4063 12.4956 12.5008 13.8201 15.6149 19.2148
19.9070
k = 0.3120 0.5405-0.0558 ( 401 PWs) bands (ev):
-1.1925 0.3079 9.2414 9.8659 11.3046 14.5063 16.6392 17.3575
22.4006
k = 0.1560 0.2702 0.0558 ( 396 PWs) bands (ev):
-4.1203 5.8812 9.4402 10.2794 12.4305 16.3064 17.4908 17.9081
18.7351
k =-0.3120 0.0000 0.3903 ( 407 PWs) bands (ev):
-2.6500 4.4492 7.7150 8.1229 8.9379 15.8499 19.0313 19.9060
20.3503
k = 0.1560 0.8107 0.0558 ( 402 PWs) bands (ev):
0.0252 1.4955 4.8533 6.2925 11.6907 16.1115 18.0850 21.7742
22.7876
k = 0.0000 0.5405 0.1673 ( 405 PWs) bands (ev):
-1.9337 2.2602 6.9681 8.4725 12.3583 14.7563 18.4723 19.3595
20.3261
k = 0.6241 0.0000-0.2788 ( 410 PWs) bands (ev):
-0.7483 3.6230 4.1519 7.4165 8.2564 15.1665 20.3979 21.4016
24.1952
k = 0.0000 0.0000 0.5019 ( 407 PWs) bands (ev):
-2.6011 1.8994 11.1035 11.1035 13.1472 13.1472 14.2307 15.5784
23.2830
k = 0.4681 0.8107 0.1673 ( 403 PWs) bands (ev):
-0.4008 0.8235 5.5709 9.1248 10.6549 15.7488 18.3234 20.9368
21.9430
the Fermi energy is 13.4600 ev
! total energy = -25.39785453 Ry
Harris-Foulkes estimate = -25.39785453 Ry
estimated scf accuracy < 3.6E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.86638832 Ry
hartree contribution = 0.57607716 Ry
xc contribution = -6.79263071 Ry
ewald contribution = -31.04769836 Ry
smearing contrib. (-TS) = 0.00000906 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 -0.00002542
atom 2 type 1 force = 0.00000000 0.00000000 0.00002542
Total force = 0.000036 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 501.85
0.00341034 0.00000000 0.00000000 501.68 0.00 0.00
0.00000000 0.00341034 0.00000000 0.00 501.68 0.00
0.00000000 0.00000000 0.00341382 0.00 0.00 502.19
Writing output data file pwscf.save
init_run : 0.42s CPU 0.42s WALL ( 2 calls)
electrons : 21.04s CPU 21.33s WALL ( 12 calls)
update_pot : 1.15s CPU 1.16s WALL ( 10 calls)
forces : 0.60s CPU 0.61s WALL ( 12 calls)
stress : 1.15s CPU 1.15s WALL ( 12 calls)
Called by init_run:
wfcinit : 0.18s CPU 0.19s WALL ( 2 calls)
potinit : 0.12s CPU 0.11s WALL ( 3 calls)
hinit0 : 0.16s CPU 0.16s WALL ( 2 calls)
Called by electrons:
c_bands : 17.56s CPU 17.79s WALL ( 66 calls)
sum_band : 3.02s CPU 3.09s WALL ( 66 calls)
v_of_rho : 0.36s CPU 0.34s WALL ( 75 calls)
mix_rho : 0.10s CPU 0.12s WALL ( 66 calls)
Called by c_bands:
init_us_2 : 0.44s CPU 0.39s WALL ( 3160 calls)
cegterg : 17.22s CPU 17.45s WALL ( 1320 calls)
Called by sum_band:
Called by *egterg:
h_psi : 14.33s CPU 14.38s WALL ( 4506 calls)
g_psi : 0.44s CPU 0.43s WALL ( 3146 calls)
cdiaghg : 0.91s CPU 1.00s WALL ( 4186 calls)
Called by h_psi:
h_psi:pot : 14.26s CPU 14.31s WALL ( 4506 calls)
h_psi:calbec : 0.23s CPU 0.26s WALL ( 4506 calls)
vloc_psi : 13.82s CPU 13.83s WALL ( 4506 calls)
add_vuspsi : 0.20s CPU 0.19s WALL ( 4506 calls)
General routines
calbec : 0.28s CPU 0.33s WALL ( 5706 calls)
fft : 0.10s CPU 0.09s WALL ( 443 calls)
ffts : 0.04s CPU 0.03s WALL ( 132 calls)
fftw : 14.73s CPU 14.71s WALL ( 76856 calls)
Parallel routines
PWSCF : 24.53s CPU 24.91s WALL
This run was terminated on: 17:24: 3 16Apr2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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