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Program PWSCF v.6.0 (svn rev. 13188M) starts on 9Dec2016 at 16: 4: 9
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 2 processors
R & G space division: proc/nbgrp/npool/nimage = 2
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in CELL_PARAMETERS card
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 174 174 60 2079 2079 416
Max 175 175 61 2080 2080 417
Sum 349 349 121 4159 4159 833
bravais-lattice index = 0
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 245.3705 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 9
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
convergence threshold = 1.0E-07
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
nstep = 55
celldm(1)= 7.010336 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.580130 0.000000 0.814524 )
a(2) = ( -0.290065 0.502407 0.814524 )
a(3) = ( -0.290065 -0.502407 0.814524 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.149169 0.000000 0.409237 )
b(2) = ( -0.574584 0.995209 0.409237 )
b(3) = ( -0.574584 -0.995209 0.409237 )
PseudoPot. # 1 for As read from file:
/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
As 5.00 74.90000 As( 1.00)
cell mass = 0.00700 AMU/(a.u.)^2
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.0000001 0.0000000 0.7086605 )
2 As tau( 2) = ( -0.0000001 0.0000000 -0.7086605 )
number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.1534638), wk = 0.0625000
k( 2) = ( -0.1436461 -0.2488023 0.2557731), wk = 0.1875000
k( 3) = ( 0.2872922 0.4976046 -0.0511547), wk = 0.1875000
k( 4) = ( 0.1436461 0.2488023 0.0511546), wk = 0.1875000
k( 5) = ( -0.2872922 0.0000000 0.3580823), wk = 0.1875000
k( 6) = ( 0.1436461 0.7464070 0.0511546), wk = 0.3750000
k( 7) = ( 0.0000000 0.4976046 0.1534638), wk = 0.3750000
k( 8) = ( 0.5745844 0.0000000 -0.2557731), wk = 0.1875000
k( 9) = ( 0.0000000 0.0000000 0.4603915), wk = 0.0625000
k( 10) = ( 0.4309383 0.7464070 0.1534638), wk = 0.1875000
Dense grid: 4159 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 1.91Mb
Estimated total allocated dynamical RAM > 3.83Mb
Initial potential from superposition of free atoms
starting charge 9.99960, renormalised to 10.00000
Starting wfc are 8 randomized atomic wfcs + 1 random wfc
total cpu time spent up to now is 0.2 secs
per-process dynamical memory: 5.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.54E-04, avg # of iterations = 1.3
total cpu time spent up to now is 0.3 secs
k = 0.0000 0.0000 0.1535 band energies (ev):
-7.1053 4.3672 5.8103 5.8103 8.3763 10.9345 11.7163 11.7165
16.4802
k =-0.1436-0.2488 0.2558 band energies (ev):
-6.0372 0.2617 5.2399 5.5079 9.2633 10.3987 11.6105 13.5102
15.6325
k = 0.2873 0.4976-0.0512 band energies (ev):
-4.4678 -2.5869 4.6602 6.0474 7.8159 10.7318 12.4772 13.7299
17.6612
k = 0.1436 0.2488 0.0512 band energies (ev):
-6.4802 1.1693 4.8513 7.0575 8.4284 10.7693 12.3697 13.8791
15.2959
k =-0.2873 0.0000 0.3581 band energies (ev):
-5.6571 0.9853 3.4682 4.1709 7.4349 10.3774 13.6201 13.6879
16.8165
k = 0.1436 0.7464 0.0512 band energies (ev):
-3.9622 -1.9357 2.2453 4.1429 7.9252 11.5628 13.2833 15.6250
17.2403
k = 0.0000 0.4976 0.1535 band energies (ev):
-4.8284 -1.6008 2.9139 6.5815 7.6487 12.2409 12.9988 13.3681
15.9867
k = 0.5746 0.0000-0.2558 band energies (ev):
-4.1784 -1.6215 3.5882 3.6242 5.9359 10.0385 15.7915 17.6326
18.3762
k = 0.0000 0.0000 0.4604 band energies (ev):
-5.9719 0.7085 5.7288 5.7288 7.3743 10.0049 10.0050 11.9991
17.4354
k = 0.4309 0.7464 0.1535 band energies (ev):
-4.9671 -0.1863 2.3479 4.6529 7.4527 11.5755 11.9685 14.4004
17.7483
the Fermi energy is 9.6594 ev
total energy = -25.43995582 Ry
Harris-Foulkes estimate = -25.44371120 Ry
estimated scf accuracy < 0.01555792 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.56E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
k = 0.0000 0.0000 0.1535 band energies (ev):
-7.0137 4.5096 5.9379 5.9380 8.4239 11.0299 11.7525 11.7528
16.5514
k =-0.1436-0.2488 0.2558 band energies (ev):
-5.9433 0.3741 5.3357 5.6223 9.2927 10.5195 11.6920 13.5516
15.7034
k = 0.2873 0.4976-0.0512 band energies (ev):
-4.3683 -2.4878 4.7630 6.1415 7.8721 10.8058 12.5735 13.8145
17.7127
k = 0.1436 0.2488 0.0512 band energies (ev):
-6.3873 1.2850 4.9604 7.1599 8.5304 10.7970 12.4586 13.9539
15.3364
k =-0.2873 0.0000 0.3581 band energies (ev):
-5.5615 1.1092 3.5497 4.2736 7.5078 10.4113 13.6941 13.7628
16.8964
k = 0.1436 0.7464 0.0512 band energies (ev):
-3.8591 -1.8288 2.3104 4.2331 8.0395 11.6118 13.3112 15.7095
17.3372
k = 0.0000 0.4976 0.1535 band energies (ev):
-4.7309 -1.4914 2.9825 6.6809 7.7626 12.2948 13.0567 13.4188
16.0825
k = 0.5746 0.0000-0.2558 band energies (ev):
-4.0733 -1.5260 3.6852 3.7196 6.0134 10.0510 15.9000 17.7084
18.4678
k = 0.0000 0.0000 0.4604 band energies (ev):
-5.8779 0.8254 5.8542 5.8542 7.4015 10.0553 10.0553 12.1125
17.3958
k = 0.4309 0.7464 0.1535 band energies (ev):
-4.8694 -0.0638 2.4168 4.7578 7.5018 11.6691 12.0525 14.4660
17.7736
the Fermi energy is 9.7511 ev
total energy = -25.44012469 Ry
Harris-Foulkes estimate = -25.44030751 Ry
estimated scf accuracy < 0.00088879 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.89E-06, avg # of iterations = 1.6
total cpu time spent up to now is 0.4 secs
k = 0.0000 0.0000 0.1535 band energies (ev):
-6.9926 4.5239 5.9707 5.9707 8.4385 11.0430 11.7625 11.7627
16.5646
k =-0.1436-0.2488 0.2558 band energies (ev):
-5.9213 0.3955 5.3531 5.6541 9.3020 10.5329 11.7028 13.5658
15.7173
k = 0.2873 0.4976-0.0512 band energies (ev):
-4.3451 -2.4670 4.7919 6.1570 7.8813 10.8175 12.5865 13.8275
17.7277
k = 0.1436 0.2488 0.0512 band energies (ev):
-6.3660 1.3087 4.9895 7.1746 8.5453 10.8072 12.4732 13.9650
15.3519
k =-0.2873 0.0000 0.3581 band energies (ev):
-5.5389 1.1309 3.5673 4.3008 7.5169 10.4233 13.7111 13.7780
16.9055
k = 0.1436 0.7464 0.0512 band energies (ev):
-3.8350 -1.8059 2.3287 4.2478 8.0561 11.6231 13.3242 15.7234
17.3518
k = 0.0000 0.4976 0.1535 band energies (ev):
-4.7087 -1.4680 3.0039 6.6939 7.7803 12.3055 13.0709 13.4313
16.0978
k = 0.5746 0.0000-0.2558 band energies (ev):
-4.0500 -1.5020 3.7113 3.7307 6.0253 10.0602 15.9151 17.7184
18.4808
k = 0.0000 0.0000 0.4604 band energies (ev):
-5.8545 0.8380 5.8879 5.8879 7.4146 10.0646 10.0647 12.1206
17.3945
k = 0.4309 0.7464 0.1535 band energies (ev):
-4.8449 -0.0465 2.4349 4.7864 7.5101 11.6863 12.0669 14.4792
17.7698
the Fermi energy is 9.7669 ev
total energy = -25.44015903 Ry
Harris-Foulkes estimate = -25.44016035 Ry
estimated scf accuracy < 0.00000501 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.01E-08, avg # of iterations = 3.1
total cpu time spent up to now is 0.5 secs
k = 0.0000 0.0000 0.1535 band energies (ev):
-6.9950 4.5221 5.9680 5.9680 8.4361 11.0417 11.7606 11.7606
16.5653
k =-0.1436-0.2488 0.2558 band energies (ev):
-5.9239 0.3932 5.3523 5.6512 9.2998 10.5322 11.7019 13.5635
15.7175
k = 0.2873 0.4976-0.0512 band energies (ev):
-4.3479 -2.4692 4.7892 6.1566 7.8804 10.8159 12.5863 13.8273
17.7266
k = 0.1436 0.2488 0.0512 band energies (ev):
-6.3684 1.3057 4.9870 7.1736 8.5449 10.8050 12.4715 13.9624
15.3511
k =-0.2873 0.0000 0.3581 band energies (ev):
-5.5417 1.1282 3.5666 4.2987 7.5170 10.4218 13.7084 13.7757
16.9058
k = 0.1436 0.7464 0.0512 band energies (ev):
-3.8382 -1.8087 2.3276 4.2478 8.0555 11.6209 13.3233 15.7214
17.3504
k = 0.0000 0.4976 0.1535 band energies (ev):
-4.7113 -1.4709 3.0021 6.6940 7.7793 12.3040 13.0682 13.4309
16.0975
k = 0.5746 0.0000-0.2558 band energies (ev):
-4.0530 -1.5051 3.7093 3.7311 6.0253 10.0591 15.9130 17.7163
18.4790
k = 0.0000 0.0000 0.4604 band energies (ev):
-5.8576 0.8380 5.8851 5.8851 7.4112 10.0635 10.0635 12.1212
17.3937
k = 0.4309 0.7464 0.1535 band energies (ev):
-4.8482 -0.0480 2.4343 4.7840 7.5095 11.6840 12.0654 14.4768
17.7704
the Fermi energy is 9.7648 ev
total energy = -25.44016731 Ry
Harris-Foulkes estimate = -25.44016767 Ry
estimated scf accuracy < 0.00000077 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.74E-09, avg # of iterations = 1.4
total cpu time spent up to now is 0.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1535 ( 531 PWs) bands (ev):
-6.9960 4.5198 5.9668 5.9668 8.4358 11.0403 11.7602 11.7603
16.5646
k =-0.1436-0.2488 0.2558 ( 522 PWs) bands (ev):
-5.9250 0.3918 5.3512 5.6502 9.2996 10.5304 11.7007 13.5632
15.7167
k = 0.2873 0.4976-0.0512 ( 520 PWs) bands (ev):
-4.3490 -2.4704 4.7884 6.1554 7.8796 10.8149 12.5850 13.8262
17.7262
k = 0.1436 0.2488 0.0512 ( 525 PWs) bands (ev):
-6.3695 1.3043 4.9860 7.1721 8.5435 10.8048 12.4703 13.9613
15.3510
k =-0.2873 0.0000 0.3581 ( 519 PWs) bands (ev):
-5.5427 1.1265 3.5658 4.2978 7.5160 10.4216 13.7076 13.7747
16.9047
k = 0.1436 0.7464 0.0512 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3271 4.2466 8.0539 11.6204 13.3234 15.7203
17.3490
k = 0.0000 0.4976 0.1535 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6926 7.7778 12.3034 13.0675 13.4305
16.0962
k = 0.5746 0.0000-0.2558 ( 510 PWs) bands (ev):
-4.0542 -1.5061 3.7085 3.7297 6.0243 10.0592 15.9113 17.7151
18.4776
k = 0.0000 0.0000 0.4604 ( 522 PWs) bands (ev):
-5.8586 0.8362 5.8840 5.8840 7.4111 10.0628 10.0628 12.1193
17.3945
k = 0.4309 0.7464 0.1535 ( 520 PWs) bands (ev):
-4.8493 -0.0497 2.4337 4.7831 7.5089 11.6828 12.0643 14.4760
17.7702
the Fermi energy is 9.7636 ev
! total energy = -25.44016740 Ry
Harris-Foulkes estimate = -25.44016741 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 -0.12672086
atom 2 type 1 force = -0.00000000 0.00000000 0.12672086
Total force = 0.179210 Total SCF correction = 0.000017
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 217.55
0.00172500 -0.00000000 -0.00000000 253.76 -0.00 -0.00
-0.00000000 0.00172500 -0.00000000 -0.00 253.76 -0.00
-0.00000000 0.00000000 0.00098671 -0.00 0.00 145.15
Wentzcovitch Damped Cell Dynamics Minimization:
convergence thresholds EPSE = 1.00E-05 EPSF = 1.00E-04
Entering Dynamics; it = 1 time = 0.00000 pico-seconds
new lattice vectors (alat unit) :
0.589718136 -0.000000000 0.822224975
-0.294858878 0.510710840 0.822224977
-0.294858878 -0.510710840 0.822224977
new unit-cell volume = 255.9458 (a.u.)^3
new positions in cryst coord
As 0.288384589 0.288384588 0.288384588
As -0.288384589 -0.288384588 -0.288384588
new positions in cart coord (alat unit)
As 0.000000110 0.000000000 0.711351034
As -0.000000110 0.000000000 -0.711351034
Ekin = 0.00000000 Ry T = 0.0 K Etot = -25.44016740
new unit-cell volume = 255.94576 a.u.^3 ( 37.92725 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.589718136 -0.000000000 0.822224975
-0.294858878 0.510710840 0.822224977
-0.294858878 -0.510710840 0.822224977
ATOMIC_POSITIONS (crystal)
As 0.288384589 0.288384588 0.288384588
As -0.288384589 -0.288384588 -0.288384588
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.41317, renormalised to 10.00000
total cpu time spent up to now is 0.7 secs
per-process dynamical memory: 6.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.2
total cpu time spent up to now is 0.8 secs
k = 0.0000 0.0000 0.1520 band energies (ev):
-7.1073 3.7290 5.6123 5.6123 7.8022 10.3847 11.1710 11.1710
15.7007
k =-0.1413-0.2448 0.2534 band energies (ev):
-6.0614 -0.0513 4.9042 5.3705 8.6076 9.7381 10.8930 12.8691
14.9058
k = 0.2826 0.4895-0.0507 band energies (ev):
-4.5428 -2.7624 4.5171 5.6486 7.2004 10.1476 11.7430 12.9852
16.9589
k = 0.1413 0.2448 0.0507 band energies (ev):
-6.5078 0.8623 4.6665 6.5581 7.9221 10.2873 11.5762 13.1929
14.6511
k =-0.2826 0.0000 0.3547 band energies (ev):
-5.6782 0.6200 3.1808 3.9659 6.8313 9.8694 12.8903 13.0615
15.8794
k = 0.1413 0.7343 0.0507 band energies (ev):
-4.0321 -2.1312 2.0216 3.7618 7.4206 10.8685 12.6734 14.9544
16.3809
k = 0.0000 0.4895 0.1520 band energies (ev):
-4.9042 -1.7968 2.7385 6.0653 7.2305 11.4929 12.3019 12.7664
15.2354
k = 0.5652 0.0000-0.2534 band energies (ev):
-4.2695 -1.7522 3.1341 3.4018 5.4251 9.5832 15.0253 16.7248
17.3691
k = 0.0000 0.0000 0.4561 band energies (ev):
-5.9541 0.2669 5.5496 5.5496 6.7370 9.4074 9.4074 11.1723
16.5448
k = 0.4239 0.7343 0.1520 band energies (ev):
-4.9660 -0.5763 2.1104 4.4677 6.8255 10.9277 11.3175 13.7714
16.8230
the Fermi energy is 8.9979 ev
total energy = -25.45861709 Ry
Harris-Foulkes estimate = -25.70454741 Ry
estimated scf accuracy < 0.00082435 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.24E-06, avg # of iterations = 3.1
total cpu time spent up to now is 0.9 secs
k = 0.0000 0.0000 0.1520 band energies (ev):
-7.1968 3.6545 5.4706 5.4706 7.7505 10.3660 11.1431 11.1431
15.8492
k =-0.1413-0.2448 0.2534 band energies (ev):
-6.1652 -0.1479 4.9212 5.2191 8.5706 9.7591 10.9339 12.8211
15.0177
k = 0.2826 0.4895-0.0507 band energies (ev):
-4.6640 -2.8501 4.3956 5.6892 7.2324 10.1290 11.8098 13.0441
17.0034
k = 0.1413 0.2448 0.0507 band energies (ev):
-6.5970 0.7190 4.5542 6.5513 7.9546 10.2457 11.5505 13.1532
14.7499
k =-0.2826 0.0000 0.3547 band energies (ev):
-5.7976 0.5020 3.2062 3.8837 6.9183 9.8720 12.8004 12.9977
15.9976
k = 0.1413 0.7343 0.0507 band energies (ev):
-4.1795 -2.2485 2.0299 3.8296 7.4379 10.8234 12.7230 14.9100
16.3758
k = 0.0000 0.4895 0.1520 band energies (ev):
-5.0096 -1.9285 2.6932 6.1473 7.2165 11.4981 12.2211 12.8395
15.2996
k = 0.5652 0.0000-0.2534 band energies (ev):
-4.4012 -1.8966 3.2384 3.3270 5.4981 9.6259 14.9634 16.6939
17.3369
k = 0.0000 0.0000 0.4561 band energies (ev):
-6.0912 0.3255 5.4103 5.4103 6.6352 9.4297 9.4297 11.2672
16.6906
k = 0.4239 0.7343 0.1520 band energies (ev):
-5.1267 -0.6094 2.1473 4.3679 6.8791 10.8488 11.3011 13.7065
16.9808
the Fermi energy is 8.9460 ev
total energy = -25.46013239 Ry
Harris-Foulkes estimate = -25.46040686 Ry
estimated scf accuracy < 0.00067849 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.78E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
k = 0.0000 0.0000 0.1520 band energies (ev):
-7.1658 3.6730 5.5080 5.5080 7.7795 10.3825 11.1672 11.1672
15.8485
k =-0.1413-0.2448 0.2534 band energies (ev):
-6.1322 -0.1194 4.9347 5.2591 8.5987 9.7660 10.9429 12.8508
15.0215
k = 0.2826 0.4895-0.0507 band energies (ev):
-4.6289 -2.8210 4.4319 5.6988 7.2462 10.1481 11.8146 13.0518
17.0218
k = 0.1413 0.2448 0.0507 band energies (ev):
-6.5662 0.7544 4.5885 6.5662 7.9634 10.2746 11.5704 13.1748
14.7610
k =-0.2826 0.0000 0.3547 band energies (ev):
-5.7625 0.5319 3.2209 3.9141 6.9213 9.8957 12.8320 13.0239
15.9965
k = 0.1413 0.7343 0.0507 band energies (ev):
-4.1411 -2.2155 2.0496 3.8359 7.4478 10.8500 12.7412 14.9325
16.3915
k = 0.0000 0.4895 0.1520 band energies (ev):
-4.9768 -1.8936 2.7209 6.1497 7.2310 11.5172 12.2521 12.8505
15.3064
k = 0.5652 0.0000-0.2534 band energies (ev):
-4.3655 -1.8579 3.2375 3.3567 5.5039 9.6454 14.9852 16.7167
17.3552
k = 0.0000 0.0000 0.4561 band energies (ev):
-6.0531 0.3276 5.4482 5.4482 6.6759 9.4448 9.4448 11.2629
16.6990
k = 0.4239 0.7343 0.1520 band energies (ev):
-5.0855 -0.5925 2.1625 4.4010 6.8905 10.8763 11.3191 13.7336
16.9807
the Fermi energy is 8.9686 ev
total energy = -25.46011089 Ry
Harris-Foulkes estimate = -25.46016215 Ry
estimated scf accuracy < 0.00014927 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.49E-06, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
k = 0.0000 0.0000 0.1520 band energies (ev):
-7.1533 3.6833 5.5229 5.5229 7.7903 10.3905 11.1767 11.1767
15.8493
k =-0.1413-0.2448 0.2534 band energies (ev):
-6.1190 -0.1070 4.9413 5.2747 8.6091 9.7716 10.9483 12.8619
15.0242
k = 0.2826 0.4895-0.0507 band energies (ev):
-4.6149 -2.8088 4.4461 5.7041 7.2526 10.1566 11.8186 13.0565
17.0288
k = 0.1413 0.2448 0.0507 band energies (ev):
-6.5537 0.7691 4.6020 6.5739 7.9687 10.2851 11.5794 13.1844
14.7650
k =-0.2826 0.0000 0.3547 band energies (ev):
-5.7485 0.5452 3.2274 3.9263 6.9244 9.9043 12.8445 13.0349
15.9982
k = 0.1413 0.7343 0.0507 band energies (ev):
-4.1259 -2.2019 2.0575 3.8400 7.4539 10.8604 12.7478 14.9424
16.3993
k = 0.0000 0.4895 0.1520 band energies (ev):
-4.9636 -1.8794 2.7315 6.1528 7.2386 11.5251 12.2643 12.8553
15.3108
k = 0.5652 0.0000-0.2534 band energies (ev):
-4.3511 -1.8427 3.2395 3.3685 5.5077 9.6522 14.9956 16.7266
17.3639
k = 0.0000 0.0000 0.4561 band energies (ev):
-6.0382 0.3315 5.4632 5.4632 6.6899 9.4514 9.4515 11.2648
16.7016
k = 0.4239 0.7343 0.1520 band energies (ev):
-5.0694 -0.5836 2.1688 4.4141 6.8959 10.8878 11.3274 13.7446
16.9816
the Fermi energy is 8.9786 ev
total energy = -25.46009315 Ry
Harris-Foulkes estimate = -25.46011707 Ry
estimated scf accuracy < 0.00004631 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.63E-07, avg # of iterations = 2.6
total cpu time spent up to now is 1.0 secs
k = 0.0000 0.0000 0.1520 band energies (ev):
-7.1411 3.6936 5.5374 5.5374 7.8005 10.3982 11.1861 11.1861
15.8500
k =-0.1413-0.2448 0.2534 band energies (ev):
-6.1062 -0.0949 4.9477 5.2898 8.6192 9.7771 10.9536 12.8726
15.0268
k = 0.2826 0.4895-0.0507 band energies (ev):
-4.6013 -2.7970 4.4598 5.7094 7.2588 10.1649 11.8226 13.0612
17.0355
k = 0.1413 0.2448 0.0507 band energies (ev):
-6.5416 0.7835 4.6152 6.5814 7.9741 10.2953 11.5883 13.1939
14.7689
k =-0.2826 0.0000 0.3547 band energies (ev):
-5.7349 0.5581 3.2338 3.9380 6.9276 9.9126 12.8567 13.0457
16.0001
k = 0.1413 0.7343 0.0507 band energies (ev):
-4.1110 -2.1886 2.0652 3.8441 7.4600 10.8704 12.7543 14.9521
16.4071
k = 0.0000 0.4895 0.1520 band energies (ev):
-4.9508 -1.8654 2.7418 6.1560 7.2461 11.5328 12.2762 12.8600
15.3153
k = 0.5652 0.0000-0.2534 band energies (ev):
-4.3370 -1.8279 3.2417 3.3799 5.5115 9.6588 15.0059 16.7363
17.3726
k = 0.0000 0.0000 0.4561 band energies (ev):
-6.0237 0.3355 5.4777 5.4777 6.7033 9.4580 9.4580 11.2670
16.7041
k = 0.4239 0.7343 0.1520 band energies (ev):
-5.0538 -0.5749 2.1748 4.4268 6.9011 10.8991 11.3356 13.7554
16.9826
the Fermi energy is 8.9885 ev
total energy = -25.46010105 Ry
Harris-Foulkes estimate = -25.46010159 Ry
estimated scf accuracy < 0.00000104 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-08, avg # of iterations = 2.1
total cpu time spent up to now is 1.1 secs
k = 0.0000 0.0000 0.1520 band energies (ev):
-7.1383 3.6960 5.5407 5.5407 7.8030 10.4001 11.1881 11.1881
15.8503
k =-0.1413-0.2448 0.2534 band energies (ev):
-6.1032 -0.0921 4.9493 5.2933 8.6216 9.7785 10.9548 12.8751
15.0275
k = 0.2826 0.4895-0.0507 band energies (ev):
-4.5981 -2.7942 4.4629 5.7107 7.2603 10.1669 11.8236 13.0624
17.0370
k = 0.1413 0.2448 0.0507 band energies (ev):
-6.5388 0.7868 4.6183 6.5832 7.9754 10.2976 11.5903 13.1960
14.7699
k =-0.2826 0.0000 0.3547 band energies (ev):
-5.7318 0.5611 3.2353 3.9407 6.9283 9.9146 12.8595 13.0481
16.0006
k = 0.1413 0.7343 0.0507 band energies (ev):
-4.1076 -2.1855 2.0669 3.8451 7.4614 10.8728 12.7558 14.9543
16.4089
k = 0.0000 0.4895 0.1520 band energies (ev):
-4.9478 -1.8622 2.7442 6.1568 7.2479 11.5346 12.2789 12.8611
15.3163
k = 0.5652 0.0000-0.2534 band energies (ev):
-4.3338 -1.8245 3.2422 3.3825 5.5124 9.6603 15.0082 16.7385
17.3747
k = 0.0000 0.0000 0.4561 band energies (ev):
-6.0204 0.3365 5.4810 5.4810 6.7065 9.4595 9.4595 11.2676
16.7047
k = 0.4239 0.7343 0.1520 band energies (ev):
-5.0502 -0.5728 2.1763 4.4296 6.9024 10.9017 11.3375 13.7579
16.9828
the Fermi energy is 8.9908 ev
total energy = -25.46010129 Ry
Harris-Foulkes estimate = -25.46010136 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.89E-09, avg # of iterations = 1.1
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1520 ( 531 PWs) bands (ev):
-7.1388 3.6956 5.5401 5.5401 7.8027 10.4000 11.1877 11.1878
15.8503
k =-0.1413-0.2448 0.2534 ( 522 PWs) bands (ev):
-6.1037 -0.0926 4.9491 5.2926 8.6212 9.7784 10.9547 12.8747
15.0275
k = 0.2826 0.4895-0.0507 ( 520 PWs) bands (ev):
-4.5986 -2.7947 4.4624 5.7105 7.2601 10.1666 11.8235 13.0623
17.0368
k = 0.1413 0.2448 0.0507 ( 525 PWs) bands (ev):
-6.5393 0.7863 4.6177 6.5830 7.9753 10.2973 11.5900 13.1956
14.7697
k =-0.2826 0.0000 0.3547 ( 519 PWs) bands (ev):
-5.7323 0.5606 3.2351 3.9403 6.9283 9.9143 12.8591 13.0476
16.0006
k = 0.1413 0.7343 0.0507 ( 510 PWs) bands (ev):
-4.1082 -2.1860 2.0667 3.8450 7.4613 10.8724 12.7555 14.9539
16.4086
k = 0.0000 0.4895 0.1520 ( 521 PWs) bands (ev):
-4.9483 -1.8627 2.7438 6.1567 7.2477 11.5344 12.2785 12.8610
15.3162
k = 0.5652 0.0000-0.2534 ( 510 PWs) bands (ev):
-4.3343 -1.8251 3.2422 3.3821 5.5124 9.6601 15.0078 16.7382
17.3744
k = 0.0000 0.0000 0.4561 ( 522 PWs) bands (ev):
-6.0209 0.3364 5.4804 5.4804 6.7060 9.4593 9.4593 11.2677
16.7047
k = 0.4239 0.7343 0.1520 ( 520 PWs) bands (ev):
-5.0508 -0.5731 2.1761 4.4291 6.9023 10.9014 11.3372 13.7576
16.9829
the Fermi energy is 8.9905 ev
! total energy = -25.46010129 Ry
Harris-Foulkes estimate = -25.46010130 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.10459777
atom 2 type 1 force = 0.00000000 0.00000000 0.10459777
Total force = 0.147924 Total SCF correction = 0.000065
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 142.98
0.00107816 -0.00000000 -0.00000000 158.60 -0.00 -0.00
0.00000000 0.00107816 0.00000000 0.00 158.60 0.00
-0.00000000 0.00000000 0.00075965 -0.00 0.00 111.75
Entering Dynamics; it = 2 time = 0.00726 pico-seconds
new lattice vectors (alat unit) :
0.607390302 -0.000000000 0.838867865
-0.303694961 0.526015382 0.838867871
-0.303694961 -0.526015382 0.838867871
new unit-cell volume = 277.0114 (a.u.)^3
new positions in cryst coord
As 0.284847404 0.284847401 0.284847401
As -0.284847404 -0.284847401 -0.284847401
new positions in cart coord (alat unit)
As 0.000000110 0.000000000 0.716848000
As -0.000000110 0.000000000 -0.716848000
Ekin = 0.02015757 Ry T = 707.3 K Etot = -25.43994372
new unit-cell volume = 277.01135 a.u.^3 ( 41.04885 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.607390302 -0.000000000 0.838867865
-0.303694961 0.526015382 0.838867871
-0.303694961 -0.526015382 0.838867871
ATOMIC_POSITIONS (crystal)
As 0.284847404 0.284847401 0.284847401
As -0.284847404 -0.284847401 -0.284847401
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.76043, renormalised to 10.00000
total cpu time spent up to now is 1.3 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.9
total cpu time spent up to now is 1.4 secs
k = 0.0000 0.0000 0.1490 band energies (ev):
-7.3265 2.2625 4.9399 4.9399 6.7277 9.2853 10.1417 10.1417
14.3202
k =-0.1372-0.2376 0.2484 band energies (ev):
-6.3372 -0.8969 4.1530 4.8316 7.4396 8.3889 9.5099 11.6732
13.5741
k = 0.2744 0.4753-0.0497 band energies (ev):
-4.9280 -3.3234 4.0082 4.8082 6.0789 8.9825 10.3084 11.4888
15.6965
k = 0.1372 0.2376 0.0497 band energies (ev):
-6.7743 -0.0246 4.0756 5.5232 6.8769 9.3960 10.0301 11.8103
13.4692
k =-0.2744 0.0000 0.3477 band energies (ev):
-5.9663 -0.3759 2.5884 3.3790 5.7116 8.9934 11.4658 11.7855
14.1571
k = 0.1372 0.7129 0.0497 band energies (ev):
-4.4450 -2.7612 1.5244 2.9955 6.3479 9.5797 11.6238 13.5662
14.6664
k = 0.0000 0.4753 0.1490 band energies (ev):
-5.2790 -2.4409 2.2871 5.0436 6.2806 10.0768 10.9351 11.6737
13.7759
k = 0.5488 0.0000-0.2484 band energies (ev):
-4.7101 -2.2767 2.1989 2.8628 4.4627 8.8390 13.4272 14.9498
15.4216
k = 0.0000 0.0000 0.4470 band energies (ev):
-6.1825 -0.7378 4.9268 4.9268 5.6543 8.2986 8.2986 9.6014
15.1959
k = 0.4116 0.7129 0.1490 band energies (ev):
-5.2487 -1.5369 1.6268 3.8985 5.7167 9.6199 10.0223 12.5171
15.3063
the Fermi energy is 7.8249 ev
total energy = -25.47745488 Ry
Harris-Foulkes estimate = -25.91214701 Ry
estimated scf accuracy < 0.00268934 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.69E-05, avg # of iterations = 3.1
total cpu time spent up to now is 1.5 secs
k = 0.0000 0.0000 0.1490 band energies (ev):
-7.5057 2.0432 4.6878 4.6878 6.6492 9.2064 10.0700 10.0701
14.5820
k =-0.1372-0.2376 0.2484 band energies (ev):
-6.5425 -1.1021 4.1435 4.5566 7.3566 8.3920 9.5574 11.5637
13.7837
k = 0.2744 0.4753-0.0497 band energies (ev):
-5.1657 -3.5069 3.7898 4.8429 6.1147 8.9226 10.3805 11.5255
15.7763
k = 0.1372 0.2376 0.0497 band energies (ev):
-6.9538 -0.3083 3.8744 5.4743 6.8887 9.2810 9.9804 11.7161
13.6750
k =-0.2744 0.0000 0.3477 band energies (ev):
-6.1995 -0.6115 2.5941 3.2316 5.8385 8.9533 11.3104 11.6490
14.3638
k = 0.1372 0.7129 0.0497 band energies (ev):
-4.7286 -2.9933 1.5421 3.0770 6.3377 9.4794 11.6973 13.4242
14.6506
k = 0.0000 0.4753 0.1490 band energies (ev):
-5.4887 -2.6996 2.2055 5.1532 6.2136 10.0714 10.7659 11.7389
13.8997
k = 0.5488 0.0000-0.2484 band energies (ev):
-4.9650 -2.5640 2.3520 2.7290 4.5622 8.8989 13.2753 14.8491
15.3535
k = 0.0000 0.0000 0.4470 band energies (ev):
-6.4468 -0.7155 4.6774 4.6774 5.4812 8.3203 8.3203 9.7286
15.4680
k = 0.4116 0.7129 0.1490 band energies (ev):
-5.5571 -1.6345 1.6675 3.7206 5.7949 9.4530 9.9673 12.3692
15.5869
the Fermi energy is 7.8157 ev
total energy = -25.48276145 Ry
Harris-Foulkes estimate = -25.48371495 Ry
estimated scf accuracy < 0.00243353 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.43E-05, avg # of iterations = 1.0
total cpu time spent up to now is 1.5 secs
k = 0.0000 0.0000 0.1490 band energies (ev):
-7.4480 2.0885 4.7541 4.7541 6.6956 9.2436 10.1152 10.1152
14.5827
k =-0.1372-0.2376 0.2484 band energies (ev):
-6.4813 -1.0482 4.1731 4.6286 7.4101 8.4082 9.5767 11.6179
13.7919
k = 0.2744 0.4753-0.0497 band energies (ev):
-5.1007 -3.4523 3.8549 4.8648 6.1426 8.9602 10.3950 11.5477
15.8113
k = 0.1372 0.2376 0.0497 band energies (ev):
-6.8964 -0.2430 3.9356 5.5075 6.9095 9.3385 10.0158 11.7572
13.6909
k =-0.2744 0.0000 0.3477 band energies (ev):
-6.1345 -0.5563 2.6267 3.2861 5.8470 9.0038 11.3641 11.6980
14.3633
k = 0.1372 0.7129 0.0497 band energies (ev):
-4.6580 -2.9325 1.5772 3.0941 6.3609 9.5287 11.7333 13.4717
14.6790
k = 0.0000 0.4753 0.1490 band energies (ev):
-5.4279 -2.6352 2.2552 5.1626 6.2449 10.1064 10.8237 11.7663
13.9133
k = 0.5488 0.0000-0.2484 band energies (ev):
-4.8993 -2.4927 2.3562 2.7821 4.5763 8.9374 13.3196 14.9000
15.3815
k = 0.0000 0.0000 0.4470 band energies (ev):
-6.3765 -0.7018 4.7452 4.7452 5.5532 8.3491 8.3491 9.7270
15.4818
k = 0.4116 0.7129 0.1490 band energies (ev):
-5.4812 -1.5998 1.6982 3.7800 5.8176 9.5057 10.0022 12.4201
15.5891
the Fermi energy is 7.8584 ev
total energy = -25.48267460 Ry
Harris-Foulkes estimate = -25.48286068 Ry
estimated scf accuracy < 0.00056780 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.68E-06, avg # of iterations = 1.0
total cpu time spent up to now is 1.6 secs
k = 0.0000 0.0000 0.1490 band energies (ev):
-7.4245 2.1117 4.7808 4.7808 6.7138 9.2605 10.1335 10.1336
14.5847
k =-0.1372-0.2376 0.2484 band energies (ev):
-6.4565 -1.0245 4.1872 4.6568 7.4301 8.4200 9.5878 11.6390
13.7968
k = 0.2744 0.4753-0.0497 band energies (ev):
-5.0744 -3.4291 3.8805 4.8764 6.1553 8.9771 10.4047 11.5598
15.8244
k = 0.1372 0.2376 0.0497 band energies (ev):
-6.8729 -0.2153 3.9601 5.5235 6.9215 9.3597 10.0322 11.7758
13.6970
k =-0.2744 0.0000 0.3477 band energies (ev):
-6.1083 -0.5314 2.6407 3.3080 5.8541 9.0221 11.3862 11.7190
14.3670
k = 0.1372 0.7129 0.0497 band energies (ev):
-4.6296 -2.9070 1.5915 3.1038 6.3740 9.5485 11.7467 13.4926
14.6934
k = 0.0000 0.4753 0.1490 band energies (ev):
-5.4031 -2.6083 2.2746 5.1703 6.2608 10.1215 10.8469 11.7785
13.9213
k = 0.5488 0.0000-0.2484 band energies (ev):
-4.8724 -2.4640 2.3620 2.8034 4.5849 8.9510 13.3405 14.9219
15.3960
k = 0.0000 0.0000 0.4470 band energies (ev):
-6.3486 -0.6905 4.7721 4.7721 5.5780 8.3622 8.3622 9.7330
15.4863
k = 0.4116 0.7129 0.1490 band energies (ev):
-5.4512 -1.5819 1.7109 3.8035 5.8283 9.5279 10.0185 12.4416
15.5915
the Fermi energy is 7.8751 ev
total energy = -25.48260137 Ry
Harris-Foulkes estimate = -25.48269578 Ry
estimated scf accuracy < 0.00018831 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.88E-06, avg # of iterations = 2.2
total cpu time spent up to now is 1.6 secs
k = 0.0000 0.0000 0.1490 band energies (ev):
-7.4004 2.1358 4.8081 4.8081 6.7322 9.2779 10.1524 10.1524
14.5869
k =-0.1372-0.2376 0.2484 band energies (ev):
-6.4311 -0.9999 4.2018 4.6856 7.4504 8.4325 9.5994 11.6606
13.8020
k = 0.2744 0.4753-0.0497 band energies (ev):
-5.0475 -3.4052 3.9065 4.8885 6.1686 8.9945 10.4150 11.5725
15.8377
k = 0.1372 0.2376 0.0497 band energies (ev):
-6.8489 -0.1868 3.9851 5.5402 6.9340 9.3812 10.0493 11.7951
13.7033
k =-0.2744 0.0000 0.3477 band energies (ev):
-6.0816 -0.5057 2.6551 3.3303 5.8617 9.0407 11.4089 11.7405
14.3714
k = 0.1372 0.7129 0.0497 band energies (ev):
-4.6005 -2.8808 1.6062 3.1138 6.3878 9.5686 11.7602 13.5143
14.7085
k = 0.0000 0.4753 0.1490 band energies (ev):
-5.3776 -2.5808 2.2944 5.1786 6.2773 10.1370 10.8707 11.7911
13.9299
k = 0.5488 0.0000-0.2484 band energies (ev):
-4.8449 -2.4347 2.3683 2.8252 4.5939 8.9648 13.3622 14.9441
15.4115
k = 0.0000 0.0000 0.4470 band energies (ev):
-6.3202 -0.6785 4.7996 4.7996 5.6031 8.3757 8.3757 9.7398
15.4910
k = 0.4116 0.7129 0.1490 band energies (ev):
-5.4207 -1.5633 1.7239 3.8276 5.8394 9.5507 10.0354 12.4636
15.5943
the Fermi energy is 7.8921 ev
total energy = -25.48262653 Ry
Harris-Foulkes estimate = -25.48262997 Ry
estimated scf accuracy < 0.00000649 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.49E-08, avg # of iterations = 2.5
total cpu time spent up to now is 1.7 secs
k = 0.0000 0.0000 0.1490 band energies (ev):
-7.3946 2.1415 4.8147 4.8147 6.7368 9.2822 10.1569 10.1569
14.5874
k =-0.1372-0.2376 0.2484 band energies (ev):
-6.4251 -0.9941 4.2053 4.6925 7.4554 8.4355 9.6021 11.6658
13.8033
k = 0.2744 0.4753-0.0497 band energies (ev):
-5.0411 -3.3995 3.9128 4.8915 6.1718 8.9987 10.4173 11.5754
15.8405
k = 0.1372 0.2376 0.0497 band energies (ev):
-6.8431 -0.1800 3.9911 5.5441 6.9371 9.3865 10.0534 11.7996
13.7049
k =-0.2744 0.0000 0.3477 band energies (ev):
-6.0751 -0.4996 2.6586 3.3357 5.8635 9.0453 11.4143 11.7456
14.3724
k = 0.1372 0.7129 0.0497 band energies (ev):
-4.5935 -2.8745 1.6097 3.1163 6.3911 9.5735 11.7635 13.5194
14.7120
k = 0.0000 0.4753 0.1490 band energies (ev):
-5.3715 -2.5742 2.2991 5.1805 6.2812 10.1407 10.8764 11.7941
13.9319
k = 0.5488 0.0000-0.2484 band energies (ev):
-4.8383 -2.4276 2.3697 2.8304 4.5961 8.9683 13.3672 14.9493
15.4153
k = 0.0000 0.0000 0.4470 band energies (ev):
-6.3133 -0.6758 4.8062 4.8062 5.6094 8.3789 8.3789 9.7414
15.4923
k = 0.4116 0.7129 0.1490 band energies (ev):
-5.4133 -1.5589 1.7271 3.8333 5.8421 9.5563 10.0393 12.4689
15.5950
the Fermi energy is 7.8959 ev
total energy = -25.48262992 Ry
Harris-Foulkes estimate = -25.48263004 Ry
estimated scf accuracy < 0.00000043 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.28E-09, avg # of iterations = 1.8
total cpu time spent up to now is 1.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1490 ( 531 PWs) bands (ev):
-7.3956 2.1406 4.8134 4.8134 6.7362 9.2817 10.1560 10.1560
14.5874
k =-0.1372-0.2376 0.2484 ( 522 PWs) bands (ev):
-6.4261 -0.9951 4.2049 4.6912 7.4545 8.4354 9.6017 11.6648
13.8033
k = 0.2744 0.4753-0.0497 ( 520 PWs) bands (ev):
-5.0422 -3.4005 3.9116 4.8912 6.1714 8.9981 10.4170 11.5751
15.8399
k = 0.1372 0.2376 0.0497 ( 525 PWs) bands (ev):
-6.8441 -0.1812 3.9899 5.5436 6.9369 9.3856 10.0527 11.7987
13.7047
k =-0.2744 0.0000 0.3477 ( 519 PWs) bands (ev):
-6.0763 -0.5006 2.6581 3.3347 5.8635 9.0445 11.4134 11.7446
14.3726
k = 0.1372 0.7129 0.0497 ( 510 PWs) bands (ev):
-4.5948 -2.8756 1.6092 3.1160 6.3908 9.5726 11.7630 13.5185
14.7116
k = 0.0000 0.4753 0.1490 ( 521 PWs) bands (ev):
-5.3726 -2.5754 2.2982 5.1805 6.2807 10.1401 10.8753 11.7936
13.9318
k = 0.5488 0.0000-0.2484 ( 510 PWs) bands (ev):
-4.8394 -2.4289 2.3698 2.8294 4.5960 8.9677 13.3663 14.9485
15.4149
k = 0.0000 0.0000 0.4470 ( 522 PWs) bands (ev):
-6.3146 -0.6760 4.8049 4.8049 5.6083 8.3783 8.3783 9.7417
15.4923
k = 0.4116 0.7129 0.1490 ( 520 PWs) bands (ev):
-5.4147 -1.5595 1.7266 3.8322 5.8418 9.5554 10.0386 12.4680
15.5951
the Fermi energy is 7.8952 ev
! total energy = -25.48262993 Ry
Harris-Foulkes estimate = -25.48262997 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.06496816
atom 2 type 1 force = 0.00000000 0.00000000 0.06496816
Total force = 0.091879 Total SCF correction = 0.000170
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 33.14
0.00014848 0.00000000 -0.00000000 21.84 0.00 -0.00
-0.00000000 0.00014848 -0.00000000 -0.00 21.84 -0.00
-0.00000000 0.00000000 0.00037880 -0.00 0.00 55.72
Entering Dynamics; it = 3 time = 0.01452 pico-seconds
new lattice vectors (alat unit) :
0.607379680 -0.000000000 0.860022889
-0.303689649 0.526006183 0.860022899
-0.303689649 -0.526006183 0.860022899
new unit-cell volume = 283.9872 (a.u.)^3
new positions in cryst coord
As 0.280292903 0.280292897 0.280292897
As -0.280292903 -0.280292897 -0.280292897
new positions in cart coord (alat unit)
As 0.000000110 0.000000000 0.723174932
As -0.000000110 0.000000000 -0.723174932
Ekin = 0.04391188 Ry T = 1124.0 K Etot = -25.43871806
new unit-cell volume = 283.98724 a.u.^3 ( 42.08257 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.607379680 -0.000000000 0.860022889
-0.303689649 0.526006183 0.860022899
-0.303689649 -0.526006183 0.860022899
ATOMIC_POSITIONS (crystal)
As 0.280292903 0.280292897 0.280292897
As -0.280292903 -0.280292897 -0.280292897
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.24563, renormalised to 10.00000
total cpu time spent up to now is 1.9 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.1
total cpu time spent up to now is 2.0 secs
k = 0.0000 0.0000 0.1453 band energies (ev):
-7.4201 1.5974 4.8325 4.8325 6.3228 9.0431 9.9035 9.9035
14.1297
k =-0.1372-0.2376 0.2422 band energies (ev):
-6.4568 -1.2079 3.8149 4.7502 7.2804 7.9707 9.0520 11.3967
13.2611
k = 0.2744 0.4753-0.0484 band energies (ev):
-5.0541 -3.5336 3.9450 4.4589 5.8436 8.6708 9.7509 10.6674
15.4586
k = 0.1372 0.2376 0.0484 band energies (ev):
-6.8678 -0.3609 4.0016 5.1344 6.4738 9.2491 9.4262 11.2525
13.1883
k =-0.2744 0.0000 0.3391 band energies (ev):
-6.1154 -0.8256 2.4707 3.3577 5.3607 9.0649 11.1664 11.4353
13.6726
k = 0.1372 0.7129 0.0484 band energies (ev):
-4.6434 -2.9842 1.4958 2.7490 5.9624 9.3470 11.5982 13.0718
13.9514
k = 0.0000 0.4753 0.1453 band energies (ev):
-5.4061 -2.6818 2.2439 4.7363 5.8459 9.5208 10.5804 11.4262
13.3266
k = 0.5488 0.0000-0.2422 band energies (ev):
-4.9008 -2.4928 1.9268 2.8496 4.1386 8.8662 12.7517 14.2973
14.6567
k = 0.0000 0.0000 0.4360 band energies (ev):
-6.3460 -1.2689 4.8881 4.8881 5.7268 8.0833 8.0833 9.2487
15.0426
k = 0.4116 0.7129 0.1453 band energies (ev):
-5.4403 -1.9692 1.6278 3.8701 5.5539 9.4146 9.6778 12.2611
14.9636
the Fermi energy is 7.6365 ev
total energy = -25.49248333 Ry
Harris-Foulkes estimate = -25.62939439 Ry
estimated scf accuracy < 0.00037033 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.70E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.1 secs
k = 0.0000 0.0000 0.1453 band energies (ev):
-7.4685 1.5078 4.7688 4.7688 6.3014 9.0090 9.8874 9.8874
14.2062
k =-0.1372-0.2376 0.2422 band energies (ev):
-6.5122 -1.2774 3.8066 4.6853 7.2728 7.9404 9.0525 11.3651
13.3332
k = 0.2744 0.4753-0.0484 band energies (ev):
-5.1198 -3.5895 3.8964 4.4563 5.8498 8.6486 9.7527 10.6654
15.5222
k = 0.1372 0.2376 0.0484 band energies (ev):
-6.9172 -0.4493 3.9542 5.1121 6.4540 9.2307 9.4128 11.2214
13.2648
k =-0.2744 0.0000 0.3391 band energies (ev):
-6.1777 -0.9046 2.4708 3.3244 5.3793 9.0700 11.1200 11.3934
13.7183
k = 0.1372 0.7129 0.0484 band energies (ev):
-4.7208 -3.0545 1.5105 2.7626 5.9411 9.3215 11.6310 13.0211
13.9469
k = 0.0000 0.4753 0.1453 band energies (ev):
-5.4649 -2.7584 2.2361 4.7481 5.8123 9.5242 10.5366 11.4279
13.3693
k = 0.5488 0.0000-0.2422 band energies (ev):
-4.9729 -2.5725 1.9544 2.8211 4.1523 8.9063 12.6964 14.2833
14.6050
k = 0.0000 0.0000 0.4360 band energies (ev):
-6.4139 -1.2951 4.8268 4.8268 5.6999 8.0870 8.0870 9.2455
15.1458
k = 0.4116 0.7129 0.1453 band energies (ev):
-5.5200 -2.0157 1.6402 3.8305 5.5713 9.3622 9.6527 12.2131
15.0515
the Fermi energy is 7.6616 ev
total energy = -25.49296778 Ry
Harris-Foulkes estimate = -25.49305279 Ry
estimated scf accuracy < 0.00020532 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.05E-06, avg # of iterations = 1.0
total cpu time spent up to now is 2.1 secs
k = 0.0000 0.0000 0.1453 band energies (ev):
-7.4493 1.5245 4.7903 4.7903 6.3156 9.0241 9.9031 9.9031
14.2070
k =-0.1372-0.2376 0.2422 band energies (ev):
-6.4919 -1.2591 3.8177 4.7088 7.2902 7.9481 9.0598 11.3829
13.3370
k = 0.2744 0.4753-0.0484 band energies (ev):
-5.0982 -3.5712 3.9175 4.4650 5.8598 8.6622 9.7592 10.6742
15.5281
k = 0.1372 0.2376 0.0484 band energies (ev):
-6.8981 -0.4273 3.9741 5.1242 6.4630 9.2495 9.4244 11.2352
13.2689
k =-0.2744 0.0000 0.3391 band energies (ev):
-6.1562 -0.8865 2.4837 3.3421 5.3835 9.0862 11.1386 11.4104
13.7203
k = 0.1372 0.7129 0.0484 band energies (ev):
-4.6974 -3.0343 1.5218 2.7699 5.9508 9.3374 11.6432 13.0385
13.9565
k = 0.0000 0.4753 0.1453 band energies (ev):
-5.4446 -2.7369 2.2523 4.7527 5.8245 9.5339 10.5562 11.4403
13.3748
k = 0.5488 0.0000-0.2422 band energies (ev):
-4.9510 -2.5488 1.9576 2.8384 4.1586 8.9185 12.7120 14.2955
14.6197
k = 0.0000 0.0000 0.4360 band energies (ev):
-6.3907 -1.2880 4.8488 4.8488 5.7224 8.0974 8.0974 9.2481
15.1513
k = 0.4116 0.7129 0.1453 band energies (ev):
-5.4948 -2.0041 1.6519 3.8497 5.5794 9.3805 9.6654 12.2312
15.0537
the Fermi energy is 7.6721 ev
total energy = -25.49296140 Ry
Harris-Foulkes estimate = -25.49297819 Ry
estimated scf accuracy < 0.00003596 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.60E-07, avg # of iterations = 1.5
total cpu time spent up to now is 2.2 secs
k = 0.0000 0.0000 0.1453 band energies (ev):
-7.4387 1.5367 4.8019 4.8019 6.3238 9.0328 9.9118 9.9118
14.2084
k =-0.1372-0.2376 0.2422 band energies (ev):
-6.4807 -1.2476 3.8248 4.7210 7.2987 7.9556 9.0660 11.3926
13.3397
k = 0.2744 0.4753-0.0484 band energies (ev):
-5.0864 -3.5603 3.9285 4.4714 5.8665 8.6706 9.7651 10.6809
15.5313
k = 0.1372 0.2376 0.0484 band energies (ev):
-6.8874 -0.4144 3.9847 5.1323 6.4702 9.2584 9.4322 11.2442
13.2711
k =-0.2744 0.0000 0.3391 band energies (ev):
-6.1445 -0.8747 2.4908 3.3517 5.3884 9.0937 11.1490 11.4205
13.7239
k = 0.1372 0.7129 0.0484 band energies (ev):
-4.6847 -3.0225 1.5282 2.7754 5.9583 9.3463 11.6492 13.0488
13.9636
k = 0.0000 0.4753 0.1453 band energies (ev):
-5.4334 -2.7246 2.2607 4.7578 5.8329 9.5405 10.5668 11.4474
13.3789
k = 0.5488 0.0000-0.2422 band energies (ev):
-4.9389 -2.5359 1.9619 2.8477 4.1639 8.9239 12.7224 14.3037
14.6295
k = 0.0000 0.0000 0.4360 band energies (ev):
-6.3784 -1.2805 4.8604 4.8605 5.7322 8.1041 8.1041 9.2539
15.1538
k = 0.4116 0.7129 0.1453 band energies (ev):
-5.4817 -1.9949 1.6581 3.8599 5.5852 9.3909 9.6737 12.2416
15.0560
the Fermi energy is 7.6779 ev
total energy = -25.49296383 Ry
Harris-Foulkes estimate = -25.49296488 Ry
estimated scf accuracy < 0.00000195 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.95E-08, avg # of iterations = 3.0
total cpu time spent up to now is 2.3 secs
k = 0.0000 0.0000 0.1453 band energies (ev):
-7.4352 1.5403 4.8057 4.8057 6.3264 9.0356 9.9146 9.9146
14.2088
k =-0.1372-0.2376 0.2422 band energies (ev):
-6.4771 -1.2441 3.8270 4.7250 7.3016 7.9577 9.0678 11.3958
13.3405
k = 0.2744 0.4753-0.0484 band energies (ev):
-5.0826 -3.5569 3.9321 4.4733 5.8685 8.6732 9.7668 10.6829
15.5323
k = 0.1372 0.2376 0.0484 band energies (ev):
-6.8840 -0.4103 3.9882 5.1348 6.4723 9.2615 9.4346 11.2469
13.2719
k =-0.2744 0.0000 0.3391 band energies (ev):
-6.1407 -0.8710 2.4931 3.3548 5.3898 9.0962 11.1524 11.4237
13.7249
k = 0.1372 0.7129 0.0484 band energies (ev):
-4.6806 -3.0187 1.5302 2.7770 5.9605 9.3492 11.6513 13.0521
13.9657
k = 0.0000 0.4753 0.1453 band energies (ev):
-5.4297 -2.7206 2.2634 4.7592 5.8355 9.5425 10.5703 11.4497
13.3802
k = 0.5488 0.0000-0.2422 band energies (ev):
-4.9350 -2.5318 1.9630 2.8507 4.1655 8.9258 12.7256 14.3062
14.6326
k = 0.0000 0.0000 0.4360 band energies (ev):
-6.3744 -1.2785 4.8643 4.8643 5.7356 8.1062 8.1062 9.2554
15.1548
k = 0.4116 0.7129 0.1453 band energies (ev):
-5.4774 -1.9922 1.6602 3.8632 5.5870 9.3942 9.6763 12.2449
15.0567
the Fermi energy is 7.6798 ev
total energy = -25.49296527 Ry
Harris-Foulkes estimate = -25.49296530 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.00E-09, avg # of iterations = 1.0
total cpu time spent up to now is 2.3 secs
k = 0.0000 0.0000 0.1453 band energies (ev):
-7.4354 1.5401 4.8055 4.8055 6.3263 9.0355 9.9145 9.9145
14.2088
k =-0.1372-0.2376 0.2422 band energies (ev):
-6.4773 -1.2443 3.8269 4.7247 7.3014 7.9576 9.0677 11.3956
13.3405
k = 0.2744 0.4753-0.0484 band energies (ev):
-5.0828 -3.5570 3.9319 4.4733 5.8685 8.6731 9.7667 10.6828
15.5323
k = 0.1372 0.2376 0.0484 band energies (ev):
-6.8842 -0.4105 3.9880 5.1347 6.4723 9.2613 9.4345 11.2468
13.2719
k =-0.2744 0.0000 0.3391 band energies (ev):
-6.1409 -0.8712 2.4930 3.3547 5.3897 9.0961 11.1522 11.4235
13.7249
k = 0.1372 0.7129 0.0484 band energies (ev):
-4.6808 -3.0189 1.5302 2.7770 5.9604 9.3490 11.6512 13.0519
13.9656
k = 0.0000 0.4753 0.1453 band energies (ev):
-5.4299 -2.7208 2.2633 4.7591 5.8353 9.5424 10.5701 11.4496
13.3802
k = 0.5488 0.0000-0.2422 band energies (ev):
-4.9352 -2.5320 1.9630 2.8506 4.1654 8.9257 12.7254 14.3061
14.6324
k = 0.0000 0.0000 0.4360 band energies (ev):
-6.3746 -1.2786 4.8641 4.8641 5.7355 8.1061 8.1061 9.2553
15.1549
k = 0.4116 0.7129 0.1453 band energies (ev):
-5.4776 -1.9923 1.6601 3.8630 5.5869 9.3941 9.6762 12.2447
15.0567
the Fermi energy is 7.6797 ev
total energy = -25.49296521 Ry
Harris-Foulkes estimate = -25.49296527 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.16E-09, avg # of iterations = 1.5
total cpu time spent up to now is 2.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1453 ( 531 PWs) bands (ev):
-7.4360 1.5395 4.8048 4.8048 6.3259 9.0350 9.9139 9.9139
14.2088
k =-0.1372-0.2376 0.2422 ( 522 PWs) bands (ev):
-6.4780 -1.2449 3.8265 4.7240 7.3009 7.9573 9.0674 11.3950
13.3404
k = 0.2744 0.4753-0.0484 ( 520 PWs) bands (ev):
-5.0835 -3.5576 3.9312 4.4730 5.8681 8.6727 9.7664 10.6825
15.5321
k = 0.1372 0.2376 0.0484 ( 525 PWs) bands (ev):
-6.8848 -0.4112 3.9874 5.1343 6.4719 9.2608 9.4341 11.2463
13.2718
k =-0.2744 0.0000 0.3391 ( 519 PWs) bands (ev):
-6.1416 -0.8719 2.4926 3.3541 5.3896 9.0956 11.1517 11.4229
13.7248
k = 0.1372 0.7129 0.0484 ( 510 PWs) bands (ev):
-4.6815 -3.0196 1.5298 2.7767 5.9601 9.3485 11.6508 13.0513
13.9653
k = 0.0000 0.4753 0.1453 ( 521 PWs) bands (ev):
-5.4306 -2.7216 2.2628 4.7589 5.8349 9.5421 10.5695 11.4492
13.3800
k = 0.5488 0.0000-0.2422 ( 510 PWs) bands (ev):
-4.9359 -2.5328 1.9629 2.8500 4.1652 8.9254 12.7248 14.3057
14.6319
k = 0.0000 0.0000 0.4360 ( 522 PWs) bands (ev):
-6.3754 -1.2789 4.8634 4.8634 5.7349 8.1057 8.1057 9.2552
15.1548
k = 0.4116 0.7129 0.1453 ( 520 PWs) bands (ev):
-5.4784 -1.9928 1.6598 3.8624 5.5866 9.3935 9.6757 12.2441
15.0567
the Fermi energy is 7.6793 ev
! total energy = -25.49296522 Ry
Harris-Foulkes estimate = -25.49296522 Ry
estimated scf accuracy < 1.0E-09 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 -0.00000000 -0.03786781
atom 2 type 1 force = 0.00000000 0.00000000 0.03786781
Total force = 0.053553 Total SCF correction = 0.000014
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -1.09
-0.00009215 0.00000000 0.00000000 -13.56 0.00 0.00
0.00000000 -0.00009215 0.00000000 0.00 -13.56 0.00
0.00000000 0.00000000 0.00016204 0.00 0.00 23.84
Entering Dynamics; it = 4 time = 0.02178 pico-seconds
new lattice vectors (alat unit) :
0.607126513 -0.000000000 0.884689783
-0.303563065 0.525786934 0.884689796
-0.303563065 -0.525786934 0.884689796
new unit-cell volume = 291.8890 (a.u.)^3
new positions in cryst coord
As 0.275309566 0.275309559 0.275309559
As -0.275309566 -0.275309559 -0.275309559
new positions in cart coord (alat unit)
As 0.000000110 0.000000000 0.730690676
As -0.000000110 0.000000000 -0.730690676
Ekin = 0.03174596 Ry T = 1120.6 K Etot = -25.46121926
new unit-cell volume = 291.88899 a.u.^3 ( 43.25349 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.607126513 -0.000000000 0.884689783
-0.303563065 0.525786934 0.884689796
-0.303563065 -0.525786934 0.884689796
ATOMIC_POSITIONS (crystal)
As 0.275309566 0.275309559 0.275309559
As -0.275309566 -0.275309559 -0.275309559
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.27070, renormalised to 10.00000
total cpu time spent up to now is 2.5 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.3
total cpu time spent up to now is 2.6 secs
k = 0.0000 0.0000 0.1413 band energies (ev):
-7.4498 0.9460 4.8450 4.8450 5.8146 8.8995 9.6276 9.6276
13.7406
k =-0.1373-0.2377 0.2355 band energies (ev):
-6.4967 -1.5015 3.4487 4.8263 7.1074 7.4652 8.4572 10.9381
12.9598
k = 0.2745 0.4755-0.0471 band energies (ev):
-5.0829 -3.7007 3.9967 4.0208 5.5091 8.3364 9.0554 9.7179
14.7976
k = 0.1373 0.2377 0.0471 band energies (ev):
-6.8994 -0.6186 4.0211 4.6933 5.9979 8.6961 9.1671 10.6361
12.6788
k =-0.2745 0.0000 0.3297 band energies (ev):
-6.1655 -1.2669 2.3647 3.3941 4.8397 9.1441 10.8490 11.0699
12.9735
k = 0.1373 0.7132 0.0471 band energies (ev):
-4.7134 -3.1521 1.4032 2.4108 5.5286 9.0257 11.4775 12.6065
13.1574
k = 0.0000 0.4755 0.1413 band energies (ev):
-5.4575 -2.8326 2.2199 4.2807 5.3998 8.7645 10.1813 11.1402
12.8319
k = 0.5490 0.0000-0.2355 band energies (ev):
-4.9884 -2.6036 1.5064 2.8878 3.6692 8.8462 12.0515 13.4698
13.8456
k = 0.0000 0.0000 0.4239 band energies (ev):
-6.3818 -1.9169 4.9772 4.9772 5.8535 7.7841 7.7841 8.7441
14.6586
k = 0.4118 0.7132 0.1413 band energies (ev):
-5.4705 -2.4768 1.5921 3.9212 5.2596 9.2518 9.2746 12.0264
14.3711
the Fermi energy is 7.1700 ev
total energy = -25.49636723 Ry
Harris-Foulkes estimate = -25.64573313 Ry
estimated scf accuracy < 0.00052245 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.22E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.7 secs
k = 0.0000 0.0000 0.1413 band energies (ev):
-7.5038 0.8403 4.7782 4.7782 5.7803 8.8600 9.6014 9.6014
13.8266
k =-0.1373-0.2377 0.2355 band energies (ev):
-6.5582 -1.5852 3.4386 4.7589 7.0984 7.4196 8.4504 10.8960
13.0426
k = 0.2745 0.4755-0.0471 band energies (ev):
-5.1571 -3.7662 3.9476 4.0137 5.5059 8.3094 9.0475 9.7090
14.8907
k = 0.1373 0.2377 0.0471 band energies (ev):
-6.9552 -0.7217 3.9722 4.6669 5.9639 8.6750 9.1546 10.5982
12.7710
k =-0.2745 0.0000 0.3297 band energies (ev):
-6.2341 -1.3570 2.3589 3.3597 4.8487 9.1558 10.7854 11.0157
13.0160
k = 0.1373 0.7132 0.0471 band energies (ev):
-4.7992 -3.2335 1.4202 2.4216 5.4980 8.9917 11.5000 12.5436
13.1637
k = 0.0000 0.4755 0.1413 band energies (ev):
-5.5241 -2.9204 2.2141 4.2867 5.3581 8.7665 10.1303 11.1145
12.8946
k = 0.5490 0.0000-0.2355 band energies (ev):
-5.0691 -2.6951 1.5319 2.8589 3.6730 8.8989 11.9860 13.4749
13.7563
k = 0.0000 0.0000 0.4239 band energies (ev):
-6.4550 -1.9589 4.9130 4.9130 5.8239 7.7797 7.7797 8.7239
14.7676
k = 0.4118 0.7132 0.1413 band energies (ev):
-5.5572 -2.5333 1.6006 3.8813 5.2680 9.1905 9.2373 11.9626
14.4666
the Fermi energy is 7.1610 ev
total energy = -25.49696036 Ry
Harris-Foulkes estimate = -25.49706357 Ry
estimated scf accuracy < 0.00024087 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.41E-06, avg # of iterations = 1.0
total cpu time spent up to now is 2.7 secs
k = 0.0000 0.0000 0.1413 band energies (ev):
-7.4824 0.8595 4.8016 4.8016 5.7957 8.8799 9.6193 9.6193
13.8276
k =-0.1373-0.2377 0.2355 band energies (ev):
-6.5355 -1.5648 3.4516 4.7852 7.1182 7.4288 8.4582 10.9146
13.0485
k = 0.2745 0.4755-0.0471 band energies (ev):
-5.1327 -3.7458 3.9709 4.0240 5.5174 8.3255 9.0553 9.7193
14.8933
k = 0.1373 0.2377 0.0471 band energies (ev):
-6.9339 -0.6971 3.9939 4.6805 5.9757 8.6877 9.1756 10.6133
12.7734
k =-0.2745 0.0000 0.3297 band energies (ev):
-6.2100 -1.3376 2.3755 3.3790 4.8534 9.1744 10.8067 11.0350
13.0187
k = 0.1373 0.7132 0.0471 band energies (ev):
-4.7729 -3.2112 1.4321 2.4306 5.5097 9.0090 11.5153 12.5644
13.1727
k = 0.0000 0.4755 0.1413 band energies (ev):
-5.5014 -2.8963 2.2319 4.2922 5.3725 8.7763 10.1508 11.1322
12.9004
k = 0.5490 0.0000-0.2355 band energies (ev):
-5.0447 -2.6686 1.5361 2.8778 3.6807 8.9126 12.0036 13.4834
13.7770
k = 0.0000 0.0000 0.4239 band energies (ev):
-6.4289 -1.9500 4.9373 4.9373 5.8499 7.7915 7.7915 8.7278
14.7741
k = 0.4118 0.7132 0.1413 band energies (ev):
-5.5286 -2.5212 1.6149 3.9023 5.2773 9.2116 9.2518 11.9841
14.4693
the Fermi energy is 7.1809 ev
total energy = -25.49695895 Ry
Harris-Foulkes estimate = -25.49697471 Ry
estimated scf accuracy < 0.00003557 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.56E-07, avg # of iterations = 1.3
total cpu time spent up to now is 2.8 secs
k = 0.0000 0.0000 0.1413 band energies (ev):
-7.4725 0.8718 4.8121 4.8121 5.8038 8.8884 9.6278 9.6278
13.8290
k =-0.1373-0.2377 0.2355 band energies (ev):
-6.5252 -1.5536 3.4585 4.7960 7.1261 7.4370 8.4646 10.9238
13.0511
k = 0.2745 0.4755-0.0471 band energies (ev):
-5.1216 -3.7354 3.9806 4.0305 5.5242 8.3336 9.0617 9.7262
14.8951
k = 0.1373 0.2377 0.0471 band energies (ev):
-6.9239 -0.6847 4.0034 4.6883 5.9835 8.6954 9.1835 10.6219
12.7751
k =-0.2745 0.0000 0.3297 band energies (ev):
-6.1992 -1.3262 2.3825 3.3876 4.8589 9.1810 10.8170 11.0449
13.0228
k = 0.1373 0.7132 0.0471 band energies (ev):
-4.7611 -3.2000 1.4379 2.4363 5.5174 9.0175 11.5215 12.5747
13.1789
k = 0.0000 0.4755 0.1413 band energies (ev):
-5.4909 -2.8846 2.2393 4.2977 5.3810 8.7826 10.1606 11.1405
12.9039
k = 0.5490 0.0000-0.2355 band energies (ev):
-5.0333 -2.6565 1.5407 2.8861 3.6866 8.9171 12.0138 13.4898
13.7885
k = 0.0000 0.0000 0.4239 band energies (ev):
-6.4177 -1.9418 4.9477 4.9477 5.8588 7.7983 7.7983 8.7347
14.7766
k = 0.4118 0.7132 0.1413 band energies (ev):
-5.5166 -2.5120 1.6210 3.9113 5.2833 9.2216 9.2603 11.9944
14.4715
the Fermi energy is 7.1888 ev
total energy = -25.49696079 Ry
Harris-Foulkes estimate = -25.49696220 Ry
estimated scf accuracy < 0.00000263 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.63E-08, avg # of iterations = 3.0
total cpu time spent up to now is 2.9 secs
k = 0.0000 0.0000 0.1413 band energies (ev):
-7.4685 0.8761 4.8163 4.8163 5.8069 8.8920 9.6312 9.6312
13.8295
k =-0.1373-0.2377 0.2355 band energies (ev):
-6.5210 -1.5494 3.4611 4.8006 7.1295 7.4397 8.4667 10.9275
13.0522
k = 0.2745 0.4755-0.0471 band energies (ev):
-5.1172 -3.7314 3.9847 4.0329 5.5267 8.3368 9.0638 9.7286
14.8957
k = 0.1373 0.2377 0.0471 band energies (ev):
-6.9199 -0.6798 4.0073 4.6912 5.9863 8.6982 9.1870 10.6251
12.7757
k =-0.2745 0.0000 0.3297 band energies (ev):
-6.1948 -1.3220 2.3854 3.3912 4.8605 9.1840 10.8212 11.0487
13.0241
k = 0.1373 0.7132 0.0471 band energies (ev):
-4.7563 -3.1956 1.4402 2.4383 5.5202 9.0209 11.5242 12.5788
13.1810
k = 0.0000 0.4755 0.1413 band energies (ev):
-5.4866 -2.8800 2.2425 4.2994 5.3841 8.7849 10.1645 11.1439
12.9052
k = 0.5490 0.0000-0.2355 band energies (ev):
-5.0287 -2.6516 1.5422 2.8896 3.6886 8.9193 12.0175 13.4920
13.7928
k = 0.0000 0.0000 0.4239 band energies (ev):
-6.4131 -1.9392 4.9521 4.9521 5.8629 7.8008 7.8008 8.7367
14.7779
k = 0.4118 0.7132 0.1413 band energies (ev):
-5.5115 -2.5089 1.6236 3.9151 5.2855 9.2256 9.2634 11.9986
14.4723
the Fermi energy is 7.1922 ev
total energy = -25.49696251 Ry
Harris-Foulkes estimate = -25.49696257 Ry
estimated scf accuracy < 0.00000028 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.83E-09, avg # of iterations = 1.0
total cpu time spent up to now is 2.9 secs
k = 0.0000 0.0000 0.1413 band energies (ev):
-7.4688 0.8758 4.8160 4.8160 5.8067 8.8918 9.6309 9.6309
13.8295
k =-0.1373-0.2377 0.2355 band energies (ev):
-6.5213 -1.5497 3.4609 4.8002 7.1293 7.4395 8.4666 10.9272
13.0522
k = 0.2745 0.4755-0.0471 band energies (ev):
-5.1175 -3.7317 3.9844 4.0327 5.5266 8.3366 9.0636 9.7285
14.8957
k = 0.1373 0.2377 0.0471 band energies (ev):
-6.9201 -0.6802 4.0070 4.6910 5.9861 8.6981 9.1867 10.6249
12.7757
k =-0.2745 0.0000 0.3297 band energies (ev):
-6.1951 -1.3223 2.3852 3.3909 4.8605 9.1838 10.8209 11.0484
13.0240
k = 0.1373 0.7132 0.0471 band energies (ev):
-4.7566 -3.1960 1.4401 2.4382 5.5200 9.0206 11.5240 12.5785
13.1809
k = 0.0000 0.4755 0.1413 band energies (ev):
-5.4869 -2.8804 2.2423 4.2993 5.3839 8.7847 10.1642 11.1436
12.9051
k = 0.5490 0.0000-0.2355 band energies (ev):
-5.0291 -2.6519 1.5421 2.8893 3.6884 8.9192 12.0172 13.4919
13.7925
k = 0.0000 0.0000 0.4239 band energies (ev):
-6.4134 -1.9393 4.9517 4.9517 5.8627 7.8006 7.8006 8.7366
14.7778
k = 0.4118 0.7132 0.1413 band energies (ev):
-5.5119 -2.5091 1.6234 3.9148 5.2854 9.2253 9.2631 11.9983
14.4723
the Fermi energy is 7.1920 ev
total energy = -25.49696244 Ry
Harris-Foulkes estimate = -25.49696252 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.44E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1413 ( 531 PWs) bands (ev):
-7.4695 0.8750 4.8152 4.8152 5.8062 8.8912 9.6303 9.6303
13.8295
k =-0.1373-0.2377 0.2355 ( 522 PWs) bands (ev):
-6.5220 -1.5504 3.4605 4.7994 7.1287 7.4391 8.4662 10.9266
13.0520
k = 0.2745 0.4755-0.0471 ( 520 PWs) bands (ev):
-5.1183 -3.7324 3.9837 4.0324 5.5262 8.3361 9.0633 9.7281
14.8956
k = 0.1373 0.2377 0.0471 ( 525 PWs) bands (ev):
-6.9208 -0.6810 4.0063 4.6905 5.9857 8.6976 9.1861 10.6243
12.7756
k =-0.2745 0.0000 0.3297 ( 519 PWs) bands (ev):
-6.1959 -1.3231 2.3847 3.3903 4.8602 9.1833 10.8202 11.0477
13.0239
k = 0.1373 0.7132 0.0471 ( 510 PWs) bands (ev):
-4.7575 -3.1967 1.4397 2.4379 5.5196 9.0200 11.5236 12.5778
13.1806
k = 0.0000 0.4755 0.1413 ( 521 PWs) bands (ev):
-5.4877 -2.8812 2.2417 4.2991 5.3834 8.7844 10.1635 11.1430
12.9049
k = 0.5490 0.0000-0.2355 ( 510 PWs) bands (ev):
-5.0299 -2.6528 1.5419 2.8887 3.6882 8.9188 12.0165 13.4916
13.7918
k = 0.0000 0.0000 0.4239 ( 522 PWs) bands (ev):
-6.4142 -1.9398 4.9510 4.9510 5.8619 7.8002 7.8002 8.7364
14.7778
k = 0.4118 0.7132 0.1413 ( 520 PWs) bands (ev):
-5.5128 -2.5096 1.6230 3.9141 5.2851 9.2247 9.2626 11.9975
14.4722
the Fermi energy is 7.1914 ev
! total energy = -25.49696246 Ry
Harris-Foulkes estimate = -25.49696246 Ry
estimated scf accuracy < 3.5E-10 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.00452773
atom 2 type 1 force = 0.00000000 -0.00000000 0.00452773
Total force = 0.006403 Total SCF correction = 0.000004
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -35.67
-0.00029487 0.00000000 0.00000000 -43.38 0.00 0.00
0.00000000 -0.00029487 -0.00000000 0.00 -43.38 -0.00
0.00000000 -0.00000000 -0.00013760 0.00 -0.00 -20.24
Entering Dynamics; it = 5 time = 0.02904 pico-seconds
new lattice vectors (alat unit) :
0.605259468 -0.000000000 0.909941290
-0.302629542 0.524170026 0.909941306
-0.302629542 -0.524170026 0.909941306
new unit-cell volume = 298.3767 (a.u.)^3
new positions in cryst coord
As 0.275518788 0.275518781 0.275518781
As -0.275518788 -0.275518781 -0.275518781
new positions in cart coord (alat unit)
As 0.000000110 0.000000000 0.752117762
As -0.000000110 0.000000000 -0.752117762
Ekin = 0.03615072 Ry T = 1157.5 K Etot = -25.46081173
new unit-cell volume = 298.37667 a.u.^3 ( 44.21486 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.605259468 -0.000000000 0.909941290
-0.302629542 0.524170026 0.909941306
-0.302629542 -0.524170026 0.909941306
ATOMIC_POSITIONS (crystal)
As 0.275518788 0.275518781 0.275518781
As -0.275518788 -0.275518781 -0.275518781
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.21742, renormalised to 10.00000
total cpu time spent up to now is 3.1 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.2
total cpu time spent up to now is 3.2 secs
k = 0.0000 0.0000 0.1374 band energies (ev):
-7.5981 0.5050 4.7064 4.7064 5.4397 8.5642 9.3389 9.3389
13.6322
k =-0.1377-0.2385 0.2290 band energies (ev):
-6.6696 -1.7393 3.1179 4.5992 6.9330 7.1178 8.2858 10.5322
12.7696
k = 0.2754 0.4769-0.0458 band energies (ev):
-5.2576 -3.8800 3.6572 3.7993 5.2877 7.9862 8.8065 9.1700
14.2506
k = 0.1377 0.2385 0.0458 band energies (ev):
-7.0385 -0.8960 3.8798 4.3303 5.6021 8.3204 8.8709 10.2605
12.4055
k =-0.2754 0.0000 0.3205 band energies (ev):
-6.3720 -1.5819 2.1636 3.3149 4.6428 8.9545 10.5575 10.7751
12.7590
k = 0.1377 0.7154 0.0458 band energies (ev):
-4.9515 -3.3503 1.2893 2.1846 5.2229 8.8122 11.2457 12.1660
12.7518
k = 0.0000 0.4769 0.1374 band energies (ev):
-5.6179 -3.0497 2.0427 4.0544 4.9605 8.3955 9.8390 10.8232
12.5535
k = 0.5507 0.0000-0.2290 band energies (ev):
-5.1925 -2.8731 1.3439 2.8010 3.4148 8.5824 11.6155 13.1091
13.3033
k = 0.0000 0.0000 0.4121 band energies (ev):
-6.6336 -2.2092 4.8456 4.8456 5.7571 7.6677 7.6677 8.5227
14.3302
k = 0.4130 0.7154 0.1374 band energies (ev):
-5.7557 -2.7038 1.4727 3.7991 5.1354 9.0067 9.0893 11.7213
14.0558
the Fermi energy is 6.9955 ev
total energy = -25.49530736 Ry
Harris-Foulkes estimate = -25.61150725 Ry
estimated scf accuracy < 0.00014094 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.41E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.3 secs
k = 0.0000 0.0000 0.1374 band energies (ev):
-7.6462 0.4421 4.6473 4.6473 5.4177 8.5247 9.3134 9.3134
13.7077
k =-0.1377-0.2385 0.2290 band energies (ev):
-6.7245 -1.7981 3.1149 4.5341 6.9106 7.1054 8.2954 10.5015
12.8294
k = 0.2754 0.4769-0.0458 band energies (ev):
-5.3235 -3.9306 3.6618 3.7494 5.2894 7.9661 8.8185 9.1809
14.3365
k = 0.1377 0.2385 0.0458 band energies (ev):
-7.0873 -0.9748 3.8337 4.3167 5.5878 8.3220 8.8429 10.2391
12.4855
k =-0.2754 0.0000 0.3205 band energies (ev):
-6.4336 -1.6388 2.1521 3.2814 4.6676 8.9480 10.5027 10.7325
12.8100
k = 0.1377 0.7154 0.0458 band energies (ev):
-5.0267 -3.4135 1.3010 2.2014 5.2123 8.7865 11.2416 12.1204
12.7815
k = 0.0000 0.4769 0.1374 band energies (ev):
-5.6754 -3.1209 2.0290 4.0759 4.9390 8.4118 9.8014 10.7913
12.6097
k = 0.5507 0.0000-0.2290 band energies (ev):
-5.2610 -2.9508 1.3799 2.7714 3.4303 8.6077 11.5758 13.1188
13.2608
k = 0.0000 0.0000 0.4121 band energies (ev):
-6.7024 -2.2164 4.7853 4.7853 5.7089 7.6673 7.6673 8.5296
14.4088
k = 0.4130 0.7154 0.1374 band energies (ev):
-5.8364 -2.7276 1.4734 3.7589 5.1484 8.9560 9.0677 11.6666
14.1344
the Fermi energy is 6.9732 ev
total energy = -25.49570743 Ry
Harris-Foulkes estimate = -25.49578663 Ry
estimated scf accuracy < 0.00023062 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.41E-06, avg # of iterations = 1.0
total cpu time spent up to now is 3.4 secs
k = 0.0000 0.0000 0.1374 band energies (ev):
-7.6310 0.4537 4.6641 4.6641 5.4273 8.5396 9.3258 9.3258
13.7083
k =-0.1377-0.2385 0.2290 band energies (ev):
-6.7084 -1.7847 3.1237 4.5530 6.9251 7.1102 8.3000 10.5135
12.8345
k = 0.2754 0.4769-0.0458 band energies (ev):
-5.3061 -3.9166 3.6684 3.7663 5.2968 7.9772 8.8226 9.1864
14.3372
k = 0.1377 0.2385 0.0458 band energies (ev):
-7.0721 -0.9583 3.8493 4.3256 5.5952 8.3291 8.8585 10.2488
12.4869
k =-0.2754 0.0000 0.3205 band energies (ev):
-6.4165 -1.6267 2.1641 3.2954 4.6696 8.9618 10.5175 10.7457
12.8109
k = 0.1377 0.7154 0.0458 band energies (ev):
-5.0081 -3.3983 1.3094 2.2072 5.2195 8.7979 11.2534 12.1345
12.7860
k = 0.0000 0.4769 0.1374 band energies (ev):
-5.6594 -3.1043 2.0418 4.0789 4.9482 8.4171 9.8144 10.8046
12.6139
k = 0.5507 0.0000-0.2290 band energies (ev):
-5.2439 -2.9324 1.3819 2.7851 3.4346 8.6184 11.5870 13.1255
13.2710
k = 0.0000 0.0000 0.4121 band energies (ev):
-6.6837 -2.2121 4.8029 4.8029 5.7282 7.6753 7.6753 8.5310
14.4131
k = 0.4130 0.7154 0.1374 band energies (ev):
-5.8161 -2.7206 1.4839 3.7742 5.1541 8.9706 9.0771 11.6818
14.1357
the Fermi energy is 6.9876 ev
total energy = -25.49568509 Ry
Harris-Foulkes estimate = -25.49571515 Ry
estimated scf accuracy < 0.00006854 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.85E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.4 secs
k = 0.0000 0.0000 0.1374 band energies (ev):
-7.6185 0.4659 4.6776 4.6776 5.4362 8.5511 9.3362 9.3362
13.7095
k =-0.1377-0.2385 0.2290 band energies (ev):
-6.6953 -1.7723 3.1316 4.5675 6.9360 7.1172 8.3059 10.5240
12.8384
k = 0.2754 0.4769-0.0458 band energies (ev):
-5.2921 -3.9044 3.6751 3.7794 5.3040 7.9868 8.8283 9.1926
14.3384
k = 0.1377 0.2385 0.0458 band energies (ev):
-7.0597 -0.9438 3.8618 4.3340 5.6031 8.3363 8.8698 10.2581
12.4885
k =-0.2754 0.0000 0.3205 band energies (ev):
-6.4027 -1.6147 2.1734 3.3066 4.6738 8.9716 10.5300 10.7572
12.8138
k = 0.1377 0.7154 0.0458 band energies (ev):
-4.9932 -3.3850 1.3165 2.2132 5.2273 8.8078 11.2627 12.1464
12.7911
k = 0.0000 0.4769 0.1374 band energies (ev):
-5.6462 -3.0901 2.0517 4.0836 4.9571 8.4229 9.8256 10.8155
12.6176
k = 0.5507 0.0000-0.2290 band energies (ev):
-5.2297 -2.9173 1.3857 2.7960 3.4400 8.6256 11.5978 13.1325
13.2814
k = 0.0000 0.0000 0.4121 band energies (ev):
-6.6690 -2.2053 4.8168 4.8168 5.7417 7.6828 7.6828 8.5362
14.4160
k = 0.4130 0.7154 0.1374 band energies (ev):
-5.8002 -2.7121 1.4921 3.7862 5.1603 8.9828 9.0862 11.6946
14.1374
the Fermi energy is 6.9984 ev
total energy = -25.49568478 Ry
Harris-Foulkes estimate = -25.49568972 Ry
estimated scf accuracy < 0.00000837 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.37E-08, avg # of iterations = 3.0
total cpu time spent up to now is 3.5 secs
k = 0.0000 0.0000 0.1374 band energies (ev):
-7.6111 0.4730 4.6856 4.6856 5.4415 8.5579 9.3423 9.3423
13.7102
k =-0.1377-0.2385 0.2290 band energies (ev):
-6.6875 -1.7650 3.1363 4.5762 6.9424 7.1213 8.3092 10.5301
12.8408
k = 0.2754 0.4769-0.0458 band energies (ev):
-5.2837 -3.8972 3.6791 3.7872 5.3083 7.9925 8.8315 9.1963
14.3390
k = 0.1377 0.2385 0.0458 band energies (ev):
-7.0523 -0.9352 3.8692 4.3390 5.6077 8.3406 8.8766 10.2636
12.4894
k =-0.2754 0.0000 0.3205 band energies (ev):
-6.3945 -1.6077 2.1790 3.3133 4.6763 8.9774 10.5375 10.7641
12.8154
k = 0.1377 0.7154 0.0458 band energies (ev):
-4.9843 -3.3772 1.3207 2.2166 5.2318 8.8136 11.2682 12.1535
12.7941
k = 0.0000 0.4769 0.1374 band energies (ev):
-5.6384 -3.0817 2.0576 4.0864 4.9624 8.4263 9.8322 10.8220
12.6199
k = 0.5507 0.0000-0.2290 band energies (ev):
-5.2213 -2.9084 1.3879 2.8025 3.4431 8.6300 11.6041 13.1365
13.2876
k = 0.0000 0.0000 0.4121 band energies (ev):
-6.6603 -2.2014 4.8250 4.8250 5.7498 7.6872 7.6872 8.5391
14.4179
k = 0.4130 0.7154 0.1374 band energies (ev):
-5.7908 -2.7072 1.4970 3.7933 5.1639 8.9900 9.0915 11.7022
14.1385
the Fermi energy is 7.0048 ev
total energy = -25.49568754 Ry
Harris-Foulkes estimate = -25.49568767 Ry
estimated scf accuracy < 0.00000043 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.29E-09, avg # of iterations = 1.0
total cpu time spent up to now is 3.5 secs
k = 0.0000 0.0000 0.1374 band energies (ev):
-7.6117 0.4725 4.6849 4.6849 5.4411 8.5574 9.3418 9.3418
13.7102
k =-0.1377-0.2385 0.2290 band energies (ev):
-6.6881 -1.7655 3.1359 4.5755 6.9419 7.1210 8.3090 10.5297
12.8406
k = 0.2754 0.4769-0.0458 band energies (ev):
-5.2844 -3.8978 3.6788 3.7866 5.3080 7.9920 8.8313 9.1960
14.3390
k = 0.1377 0.2385 0.0458 band energies (ev):
-7.0529 -0.9359 3.8686 4.3386 5.6074 8.3403 8.8760 10.2631
12.4893
k =-0.2754 0.0000 0.3205 band energies (ev):
-6.3952 -1.6082 2.1786 3.3127 4.6762 8.9770 10.5369 10.7635
12.8154
k = 0.1377 0.7154 0.0458 band energies (ev):
-4.9850 -3.3778 1.3204 2.2164 5.2315 8.8132 11.2677 12.1530
12.7939
k = 0.0000 0.4769 0.1374 band energies (ev):
-5.6390 -3.0824 2.0571 4.0862 4.9620 8.4261 9.8317 10.8215
12.6198
k = 0.5507 0.0000-0.2290 band energies (ev):
-5.2220 -2.9091 1.3878 2.8020 3.4429 8.6296 11.6036 13.1362
13.2871
k = 0.0000 0.0000 0.4121 band energies (ev):
-6.6610 -2.2016 4.8244 4.8244 5.7491 7.6869 7.6869 8.5389
14.4178
k = 0.4130 0.7154 0.1374 band energies (ev):
-5.7916 -2.7075 1.4967 3.7927 5.1636 8.9895 9.0911 11.7016
14.1385
the Fermi energy is 7.0043 ev
total energy = -25.49568746 Ry
Harris-Foulkes estimate = -25.49568755 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.47E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1374 ( 531 PWs) bands (ev):
-7.6125 0.4718 4.6841 4.6841 5.4406 8.5567 9.3412 9.3412
13.7101
k =-0.1377-0.2385 0.2290 ( 522 PWs) bands (ev):
-6.6890 -1.7663 3.1355 4.5745 6.9412 7.1207 8.3087 10.5290
12.8404
k = 0.2754 0.4769-0.0458 ( 520 PWs) bands (ev):
-5.2853 -3.8985 3.6785 3.7857 5.3076 7.9915 8.8310 9.1957
14.3390
k = 0.1377 0.2385 0.0458 ( 525 PWs) bands (ev):
-7.0536 -0.9368 3.8678 4.3382 5.6070 8.3399 8.8753 10.2625
12.4893
k =-0.2754 0.0000 0.3205 ( 519 PWs) bands (ev):
-6.3961 -1.6089 2.1780 3.3120 4.6760 8.9763 10.5361 10.7628
12.8153
k = 0.1377 0.7154 0.0458 ( 510 PWs) bands (ev):
-4.9860 -3.3787 1.3200 2.2161 5.2311 8.8126 11.2671 12.1522
12.7936
k = 0.0000 0.4769 0.1374 ( 521 PWs) bands (ev):
-5.6398 -3.0833 2.0565 4.0860 4.9615 8.4258 9.8310 10.8208
12.6196
k = 0.5507 0.0000-0.2290 ( 510 PWs) bands (ev):
-5.2229 -2.9101 1.3876 2.8013 3.4427 8.6291 11.6029 13.1358
13.2865
k = 0.0000 0.0000 0.4121 ( 522 PWs) bands (ev):
-6.6619 -2.2020 4.8234 4.8234 5.7482 7.6864 7.6864 8.5388
14.4177
k = 0.4130 0.7154 0.1374 ( 520 PWs) bands (ev):
-5.7926 -2.7079 1.4961 3.7920 5.1633 8.9887 9.0906 11.7007
14.1384
the Fermi energy is 7.0036 ev
! total energy = -25.49568749 Ry
Harris-Foulkes estimate = -25.49568749 Ry
estimated scf accuracy < 8.1E-10 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.00034665
atom 2 type 1 force = 0.00000000 -0.00000000 0.00034665
Total force = 0.000490 Total SCF correction = 0.000029
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -43.98
-0.00030370 0.00000000 0.00000000 -44.68 0.00 0.00
0.00000000 -0.00030370 -0.00000000 0.00 -44.68 -0.00
0.00000000 -0.00000000 -0.00028951 0.00 -0.00 -42.59
Entering Dynamics; it = 6 time = 0.03630 pico-seconds
new lattice vectors (alat unit) :
0.601789355 -0.000000000 0.889265106
-0.300894484 0.521164820 0.889265115
-0.300894484 -0.521164820 0.889265115
new unit-cell volume = 288.2628 (a.u.)^3
new positions in cryst coord
As 0.275471859 0.275471852 0.275471852
As -0.275471859 -0.275471852 -0.275471852
new positions in cart coord (alat unit)
As 0.000000111 0.000000000 0.734902528
As -0.000000111 0.000000000 -0.734902528
Ekin = 0.00968100 Ry T = 994.0 K Etot = -25.48600649
new unit-cell volume = 288.26277 a.u.^3 ( 42.71613 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.601789355 -0.000000000 0.889265106
-0.300894484 0.521164820 0.889265115
-0.300894484 -0.521164820 0.889265115
ATOMIC_POSITIONS (crystal)
As 0.275471859 0.275471852 0.275471852
As -0.275471859 -0.275471852 -0.275471852
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.64916, renormalised to 10.00000
total cpu time spent up to now is 3.7 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.2
total cpu time spent up to now is 3.8 secs
k = 0.0000-0.0000 0.1406 band energies (ev):
-7.4664 0.9969 4.9394 4.9394 5.9258 9.0347 9.8064 9.8064
14.1811
k =-0.1385-0.2398 0.2343 band energies (ev):
-6.5164 -1.4382 3.5249 4.8673 7.3620 7.6238 8.7209 11.0995
13.3474
k = 0.2770 0.4797-0.0469 band energies (ev):
-5.0889 -3.6600 4.0626 4.1159 5.7270 8.5089 9.2929 9.8512
15.0957
k = 0.1385 0.2398 0.0469 band energies (ev):
-6.9024 -0.5747 4.1203 4.7839 6.0827 8.8916 9.3408 10.8020
13.0682
k =-0.2770 0.0000 0.3280 band energies (ev):
-6.2031 -1.2224 2.4729 3.5319 5.0668 9.3979 11.0475 11.2503
13.3646
k = 0.1385 0.7195 0.0469 band energies (ev):
-4.7525 -3.1172 1.5690 2.5531 5.6568 9.2594 11.7663 12.7480
13.4091
k = 0.0000 0.4797 0.1406 band energies (ev):
-5.4534 -2.8119 2.3285 4.4762 5.4412 8.9762 10.3658 11.3361
13.1703
k = 0.5539 0.0000-0.2343 band energies (ev):
-5.0057 -2.6149 1.7093 3.0194 3.8270 9.0975 12.1906 13.7704
13.9743
k = 0.0000 0.0000 0.4217 band energies (ev):
-6.4559 -1.8262 5.0741 5.0741 6.1146 8.0448 8.0448 9.0358
15.0768
k = 0.4154 0.7195 0.1406 band energies (ev):
-5.5587 -2.3817 1.7422 4.0373 5.5313 9.4545 9.4974 12.2126
14.7689
the Fermi energy is 7.4247 ev
total energy = -25.49684745 Ry
Harris-Foulkes estimate = -25.30507535 Ry
estimated scf accuracy < 0.00061972 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.20E-06, avg # of iterations = 3.0
total cpu time spent up to now is 3.9 secs
k = 0.0000-0.0000 0.1406 band energies (ev):
-7.3854 1.0994 5.0426 5.0426 5.9643 9.0982 9.8522 9.8522
14.0558
k =-0.1385-0.2398 0.2343 band energies (ev):
-6.4238 -1.3416 3.5314 4.9835 7.3999 7.6430 8.7028 11.1559
13.2480
k = 0.2770 0.4797-0.0469 band energies (ev):
-4.9786 -3.5760 4.1075 4.1519 5.7229 8.5434 9.2720 9.8379
14.9606
k = 0.1385 0.2398 0.0469 band energies (ev):
-6.8205 -0.4432 4.2019 4.8065 6.1039 8.8974 9.3899 10.8397
12.9398
k =-0.2770 0.0000 0.3280 band energies (ev):
-6.0986 -1.1282 2.4950 3.5912 5.0215 9.4099 11.1403 11.3234
13.2801
k = 0.1385 0.7195 0.0469 band energies (ev):
-4.6246 -3.0122 1.5523 2.5250 5.6736 9.3049 11.7631 12.8286
13.3752
k = 0.0000 0.4797 0.1406 band energies (ev):
-5.3571 -2.6929 2.3578 4.4353 5.4790 8.9535 10.4355 11.3835
13.0830
k = 0.5539 0.0000-0.2343 band energies (ev):
-4.8903 -2.4826 1.6466 3.0724 3.7996 9.0576 12.2597 13.7428
14.0672
k = 0.0000 0.0000 0.4217 band energies (ev):
-6.3383 -1.8197 5.1793 5.1793 6.1982 8.0458 8.0458 9.0119
14.9542
k = 0.4154 0.7195 0.1406 band energies (ev):
-5.4194 -2.3472 1.7426 4.1085 5.5081 9.5343 9.5393 12.3032
14.6418
the Fermi energy is 7.4625 ev
total energy = -25.49795324 Ry
Harris-Foulkes estimate = -25.49818001 Ry
estimated scf accuracy < 0.00056690 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.67E-06, avg # of iterations = 1.0
total cpu time spent up to now is 4.0 secs
k = 0.0000-0.0000 0.1406 band energies (ev):
-7.4120 1.0810 5.0126 5.0126 5.9469 9.0717 9.8303 9.8303
14.0557
k =-0.1385-0.2398 0.2343 band energies (ev):
-6.4522 -1.3642 3.5164 4.9488 7.3744 7.6360 8.6970 11.1343
13.2393
k = 0.2770 0.4797-0.0469 band energies (ev):
-5.0092 -3.5999 4.0971 4.1213 5.7108 8.5243 9.2665 9.8287
14.9589
k = 0.1385 0.2398 0.0469 band energies (ev):
-6.8469 -0.4720 4.1740 4.7920 6.0923 8.8853 9.3612 10.8237
12.9373
k =-0.2770 0.0000 0.3280 band energies (ev):
-6.1289 -1.1481 2.4729 3.5666 5.0204 9.3855 11.1136 11.3005
13.2800
k = 0.1385 0.7195 0.0469 band energies (ev):
-4.6578 -3.0384 1.5380 2.5157 5.6622 9.2848 11.7434 12.8040
13.3662
k = 0.0000 0.4797 0.1406 band energies (ev):
-5.3851 -2.7221 2.3345 4.4325 5.4634 8.9448 10.4119 11.3604
13.0761
k = 0.5539 0.0000-0.2343 band energies (ev):
-4.9205 -2.5158 1.6454 3.0483 3.7931 9.0387 12.2409 13.7362
14.0443
k = 0.0000 0.0000 0.4217 band energies (ev):
-6.3718 -1.8244 5.1476 5.1476 6.1614 8.0328 8.0328 9.0139
14.9456
k = 0.4154 0.7195 0.1406 band energies (ev):
-5.4566 -2.3564 1.7237 4.0814 5.4991 9.5136 9.5186 12.2765
14.6402
the Fermi energy is 7.4371 ev
total energy = -25.49793986 Ry
Harris-Foulkes estimate = -25.49798289 Ry
estimated scf accuracy < 0.00011450 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.15E-06, avg # of iterations = 1.0
total cpu time spent up to now is 4.0 secs
k = 0.0000-0.0000 0.1406 band energies (ev):
-7.4247 1.0685 4.9987 4.9988 5.9373 9.0600 9.8197 9.8197
14.0545
k =-0.1385-0.2398 0.2343 band energies (ev):
-6.4655 -1.3770 3.5083 4.9338 7.3637 7.6283 8.6910 11.1233
13.2356
k = 0.2770 0.4797-0.0469 band energies (ev):
-5.0235 -3.6123 4.0902 4.1079 5.7034 8.5146 9.2607 9.8220
14.9574
k = 0.1385 0.2398 0.0469 band energies (ev):
-6.8596 -0.4870 4.1613 4.7834 6.0841 8.8774 9.3498 10.8141
12.9354
k =-0.2770 0.0000 0.3280 band energies (ev):
-6.1430 -1.1604 2.4632 3.5551 5.0161 9.3759 11.1004 11.2886
13.2769
k = 0.1385 0.7195 0.0469 band energies (ev):
-4.6732 -3.0520 1.5308 2.5097 5.6541 9.2745 11.7350 12.7916
13.3598
k = 0.0000 0.4797 0.1406 band energies (ev):
-5.3985 -2.7366 2.3244 4.4278 5.4540 8.9386 10.4001 11.3496
13.0721
k = 0.5539 0.0000-0.2343 band energies (ev):
-4.9350 -2.5313 1.6417 3.0371 3.7875 9.0318 12.2297 13.7303
14.0313
k = 0.0000 0.0000 0.4217 band energies (ev):
-6.3868 -1.8314 5.1334 5.1334 6.1474 8.0253 8.0253 9.0090
14.9427
k = 0.4154 0.7195 0.1406 band energies (ev):
-5.4729 -2.3650 1.7153 4.0691 5.4929 9.5010 9.5092 12.2635
14.6385
the Fermi energy is 7.4264 ev
total energy = -25.49793038 Ry
Harris-Foulkes estimate = -25.49794575 Ry
estimated scf accuracy < 0.00002620 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.62E-07, avg # of iterations = 3.0
total cpu time spent up to now is 4.1 secs
k = 0.0000-0.0000 0.1406 band energies (ev):
-7.4369 1.0565 4.9853 4.9853 5.9282 9.0488 9.8095 9.8095
14.0535
k =-0.1385-0.2398 0.2343 band energies (ev):
-6.4784 -1.3892 3.5005 4.9191 7.3533 7.6213 8.6855 11.1128
13.2320
k = 0.2770 0.4797-0.0469 band energies (ev):
-5.0374 -3.6243 4.0836 4.0948 5.6964 8.5052 9.2553 9.8157
14.9561
k = 0.1385 0.2398 0.0469 band energies (ev):
-6.8718 -0.5015 4.1489 4.7752 6.0764 8.8700 9.3387 10.8050
12.9337
k =-0.2770 0.0000 0.3280 band energies (ev):
-6.1566 -1.1723 2.4539 3.5440 5.0123 9.3666 11.0878 11.2772
13.2740
k = 0.1385 0.7195 0.0469 band energies (ev):
-4.6881 -3.0651 1.5239 2.5040 5.6465 9.2646 11.7268 12.7797
13.3539
k = 0.0000 0.4797 0.1406 band energies (ev):
-5.4115 -2.7506 2.3146 4.4234 5.4451 8.9327 10.3887 11.3392
13.0683
k = 0.5539 0.0000-0.2343 band energies (ev):
-4.9490 -2.5464 1.6383 3.0263 3.7823 9.0250 12.2189 13.7248
14.0189
k = 0.0000 0.0000 0.4217 band energies (ev):
-6.4014 -1.8378 5.1195 5.1195 6.1338 8.0181 8.0181 9.0047
14.9397
k = 0.4154 0.7195 0.1406 band energies (ev):
-5.4887 -2.3731 1.7072 4.0572 5.4870 9.4888 9.5002 12.2510
14.6369
the Fermi energy is 7.4159 ev
total energy = -25.49793823 Ry
Harris-Foulkes estimate = -25.49793843 Ry
estimated scf accuracy < 0.00000095 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.51E-09, avg # of iterations = 1.0
total cpu time spent up to now is 4.1 secs
k = 0.0000-0.0000 0.1406 band energies (ev):
-7.4364 1.0570 4.9859 4.9859 5.9285 9.0492 9.8100 9.8100
14.0535
k =-0.1385-0.2398 0.2343 band energies (ev):
-6.4779 -1.3887 3.5008 4.9197 7.3537 7.6215 8.6857 11.1132
13.2321
k = 0.2770 0.4797-0.0469 band energies (ev):
-5.0368 -3.6238 4.0839 4.0954 5.6966 8.5055 9.2555 9.8159
14.9561
k = 0.1385 0.2398 0.0469 band energies (ev):
-6.8713 -0.5009 4.1494 4.7755 6.0766 8.8703 9.3391 10.8054
12.9337
k =-0.2770 0.0000 0.3280 band energies (ev):
-6.1561 -1.1718 2.4543 3.5445 5.0124 9.3670 11.0883 11.2777
13.2741
k = 0.1385 0.7195 0.0469 band energies (ev):
-4.6875 -3.0646 1.5242 2.5042 5.6468 9.2650 11.7271 12.7802
13.3541
k = 0.0000 0.4797 0.1406 band energies (ev):
-5.4110 -2.7500 2.3150 4.4236 5.4454 8.9329 10.3892 11.3396
13.0684
k = 0.5539 0.0000-0.2343 band energies (ev):
-4.9485 -2.5458 1.6384 3.0268 3.7824 9.0253 12.2194 13.7250
14.0194
k = 0.0000 0.0000 0.4217 band energies (ev):
-6.4008 -1.8375 5.1201 5.1201 6.1343 8.0184 8.0184 9.0047
14.9397
k = 0.4154 0.7195 0.1406 band energies (ev):
-5.4881 -2.3728 1.7075 4.0577 5.4872 9.4893 9.5006 12.2515
14.6369
the Fermi energy is 7.4164 ev
total energy = -25.49793797 Ry
Harris-Foulkes estimate = -25.49793825 Ry
estimated scf accuracy < 0.00000050 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.98E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4.2 secs
End of self-consistent calculation
k = 0.0000-0.0000 0.1406 ( 531 PWs) bands (ev):
-7.4350 1.0583 4.9875 4.9875 5.9294 9.0505 9.8112 9.8112
14.0536
k =-0.1385-0.2398 0.2343 ( 522 PWs) bands (ev):
-6.4764 -1.3873 3.5017 4.9215 7.3549 7.6221 8.6863 11.1145
13.2324
k = 0.2770 0.4797-0.0469 ( 520 PWs) bands (ev):
-5.0352 -3.6224 4.0845 4.0969 5.6973 8.5065 9.2561 9.8166
14.9562
k = 0.1385 0.2398 0.0469 ( 525 PWs) bands (ev):
-6.8699 -0.4992 4.1509 4.7763 6.0774 8.8711 9.3404 10.8065
12.9339
k =-0.2770 0.0000 0.3280 ( 519 PWs) bands (ev):
-6.1544 -1.1704 2.4553 3.5458 5.0126 9.3681 11.0897 11.2791
13.2743
k = 0.1385 0.7195 0.0469 ( 510 PWs) bands (ev):
-4.6857 -3.0630 1.5249 2.5047 5.6475 9.2662 11.7281 12.7816
13.3547
k = 0.0000 0.4797 0.1406 ( 521 PWs) bands (ev):
-5.4095 -2.7484 2.3161 4.4239 5.4463 8.9335 10.3905 11.3409
13.0688
k = 0.5539 0.0000-0.2343 ( 510 PWs) bands (ev):
-4.9468 -2.5440 1.6386 3.0281 3.7829 9.0261 12.2207 13.7255
14.0208
k = 0.0000 0.0000 0.4217 ( 522 PWs) bands (ev):
-6.3990 -1.8369 5.1218 5.1218 6.1359 8.0192 8.0192 9.0050
14.9399
k = 0.4154 0.7195 0.1406 ( 520 PWs) bands (ev):
-5.4862 -2.3720 1.7084 4.0591 5.4878 9.4907 9.5017 12.2530
14.6370
the Fermi energy is 7.4176 ev
! total energy = -25.49793805 Ry
Harris-Foulkes estimate = -25.49793805 Ry
estimated scf accuracy < 1.3E-09 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.00759697
atom 2 type 1 force = 0.00000000 0.00000000 0.00759697
Total force = 0.010744 Total SCF correction = 0.000033
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -23.49
-0.00017615 0.00000000 0.00000000 -25.91 0.00 0.00
-0.00000000 -0.00017615 0.00000000 -0.00 -25.91 0.00
0.00000000 0.00000000 -0.00012670 0.00 0.00 -18.64
Entering Dynamics; it = 7 time = 0.04356 pico-seconds
new lattice vectors (alat unit) :
0.596989429 -0.000000000 0.887961191
-0.298494520 0.517007962 0.887961199
-0.298494520 -0.517007962 0.887961199
new unit-cell volume = 283.2667 (a.u.)^3
new positions in cryst coord
As 0.275290955 0.275290948 0.275290948
As -0.275290955 -0.275290948 -0.275290948
new positions in cart coord (alat unit)
As 0.000000111 0.000000000 0.733343046
As -0.000000111 0.000000000 -0.733343046
Ekin = 0.00114945 Ry T = 835.0 K Etot = -25.49678860
new unit-cell volume = 283.26673 a.u.^3 ( 41.97580 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.596989429 -0.000000000 0.887961191
-0.298494520 0.517007962 0.887961199
-0.298494520 -0.517007962 0.887961199
ATOMIC_POSITIONS (crystal)
As 0.275290955 0.275290948 0.275290948
As -0.275290955 -0.275290948 -0.275290948
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.82363, renormalised to 10.00000
total cpu time spent up to now is 4.3 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.7
total cpu time spent up to now is 4.4 secs
k = 0.0000-0.0000 0.1408 band energies (ev):
-7.3761 1.2930 5.1792 5.1792 6.1349 9.2996 10.0627 10.0627
14.3635
k =-0.1396-0.2418 0.2346 band energies (ev):
-6.4040 -1.2022 3.6354 5.0907 7.6324 7.8774 8.9431 11.3840
13.5333
k = 0.2792 0.4836-0.0469 band energies (ev):
-4.9314 -3.4907 4.2372 4.2576 5.9320 8.7659 9.5038 10.0312
15.2132
k = 0.1396 0.2418 0.0469 band energies (ev):
-6.7980 -0.2937 4.3258 4.9472 6.2611 9.1160 9.5944 11.0643
13.2245
k =-0.2792 0.0000 0.3285 band energies (ev):
-6.0813 -0.9830 2.5939 3.7230 5.2244 9.6363 11.4058 11.5620
13.5987
k = 0.1396 0.7253 0.0469 band energies (ev):
-4.5836 -2.9115 1.6650 2.6476 5.8467 9.5515 12.0202 13.0707
13.6353
k = 0.0000 0.4836 0.1408 band energies (ev):
-5.3111 -2.5952 2.4522 4.6183 5.6107 9.1694 10.6763 11.6232
13.3526
k = 0.5584 0.0000-0.2346 band energies (ev):
-4.8406 -2.4020 1.7994 3.1942 3.9501 9.2590 12.4959 14.0441
14.3250
k = 0.0000 0.0000 0.4223 band energies (ev):
-6.3418 -1.6848 5.3149 5.3149 6.4457 8.2725 8.2725 9.3266
15.2572
k = 0.4188 0.7253 0.1408 band energies (ev):
-5.4154 -2.2065 1.8496 4.2354 5.7361 9.7706 9.8019 12.5658
14.9398
the Fermi energy is 7.6951 ev
total energy = -25.49828297 Ry
Harris-Foulkes estimate = -25.40005836 Ry
estimated scf accuracy < 0.00019031 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.90E-06, avg # of iterations = 3.0
total cpu time spent up to now is 4.5 secs
k = 0.0000-0.0000 0.1408 band energies (ev):
-7.3337 1.3411 5.2344 5.2344 6.1560 9.3340 10.0875 10.0875
14.2997
k =-0.1396-0.2418 0.2346 band energies (ev):
-6.3555 -1.1539 3.6384 5.1534 7.6525 7.8868 8.9317 11.4122
13.4862
k = 0.2792 0.4836-0.0469 band energies (ev):
-4.8736 -3.4479 4.2316 4.3061 5.9300 8.7840 9.4907 10.0220
15.1433
k = 0.1396 0.2418 0.0469 band energies (ev):
-6.7552 -0.2263 4.3698 4.9577 6.2710 9.1166 9.6213 11.0823
13.1605
k =-0.2792 0.0000 0.3285 band energies (ev):
-6.0265 -0.9375 2.6082 3.7552 5.1990 9.6408 11.4570 11.6002
13.5574
k = 0.1396 0.7253 0.0469 band energies (ev):
-4.5165 -2.8577 1.6573 2.6323 5.8541 9.5751 12.0176 13.1109
13.6208
k = 0.0000 0.4836 0.1408 band energies (ev):
-5.2609 -2.5337 2.4695 4.5947 5.6294 9.1553 10.7114 11.6496
13.3107
k = 0.5584 0.0000-0.2346 band energies (ev):
-4.7802 -2.3330 1.7652 3.2233 3.9351 9.2390 12.5299 14.0262
14.3752
k = 0.0000 0.0000 0.4223 band energies (ev):
-6.2797 -1.6864 5.3715 5.3715 6.4935 8.2732 8.2732 9.3109
15.1990
k = 0.4188 0.7253 0.1408 band energies (ev):
-5.3416 -2.1934 1.8523 4.2741 5.7241 9.7893 9.8462 12.6134
14.8761
the Fermi energy is 7.7152 ev
total energy = -25.49857725 Ry
Harris-Foulkes estimate = -25.49864174 Ry
estimated scf accuracy < 0.00015415 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.54E-06, avg # of iterations = 1.0
total cpu time spent up to now is 4.5 secs
k = 0.0000-0.0000 0.1408 band energies (ev):
-7.3477 1.3327 5.2184 5.2184 6.1471 9.3196 10.0759 10.0759
14.3001
k =-0.1396-0.2418 0.2346 band energies (ev):
-6.3704 -1.1652 3.6309 5.1347 7.6392 7.8838 8.9295 11.4012
13.4814
k = 0.2792 0.4836-0.0469 band energies (ev):
-4.8898 -3.4602 4.2268 4.2896 5.9241 8.7742 9.4887 10.0180
15.1429
k = 0.1396 0.2418 0.0469 band energies (ev):
-6.7691 -0.2412 4.3549 4.9508 6.2655 9.1110 9.6058 11.0744
13.1594
k =-0.2792 0.0000 0.3285 band energies (ev):
-6.0426 -0.9471 2.5962 3.7422 5.1995 9.6279 11.4428 11.5883
13.5579
k = 0.1396 0.7253 0.0469 band energies (ev):
-4.5341 -2.8712 1.6499 2.6280 5.8489 9.5648 12.0072 13.0982
13.6164
k = 0.0000 0.4836 0.1408 band energies (ev):
-5.2756 -2.5489 2.4570 4.5943 5.6217 9.1516 10.6995 11.6370
13.3072
k = 0.5584 0.0000-0.2346 band energies (ev):
-4.7962 -2.3506 1.7655 3.2105 3.9324 9.2288 12.5206 14.0236
14.3637
k = 0.0000 0.0000 0.4223 band energies (ev):
-6.2976 -1.6875 5.3545 5.3545 6.4732 8.2667 8.2667 9.3134
15.1943
k = 0.4188 0.7253 0.1408 band energies (ev):
-5.3615 -2.1969 1.8421 4.2596 5.7199 9.7815 9.8328 12.5993
14.8757
the Fermi energy is 7.7018 ev
total energy = -25.49857749 Ry
Harris-Foulkes estimate = -25.49858675 Ry
estimated scf accuracy < 0.00002667 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.67E-07, avg # of iterations = 1.0
total cpu time spent up to now is 4.6 secs
k = 0.0000-0.0000 0.1408 band energies (ev):
-7.3532 1.3275 5.2124 5.2124 6.1430 9.3145 10.0714 10.0714
14.2996
k =-0.1396-0.2418 0.2346 band energies (ev):
-6.3762 -1.1707 3.6275 5.1282 7.6347 7.8806 8.9270 11.3966
13.4797
k = 0.2792 0.4836-0.0469 band energies (ev):
-4.8959 -3.4655 4.2239 4.2839 5.9210 8.7700 9.4863 10.0152
15.1424
k = 0.1396 0.2418 0.0469 band energies (ev):
-6.7745 -0.2476 4.3495 4.9472 6.2621 9.1078 9.6009 11.0704
13.1586
k =-0.2792 0.0000 0.3285 band energies (ev):
-6.0486 -0.9522 2.5920 3.7372 5.1978 9.6240 11.4370 11.5832
13.5566
k = 0.1396 0.7253 0.0469 band energies (ev):
-4.5407 -2.8770 1.6469 2.6255 5.8455 9.5604 12.0037 13.0930
13.6136
k = 0.0000 0.4836 0.1408 band energies (ev):
-5.2814 -2.5551 2.4527 4.5924 5.6178 9.1490 10.6945 11.6323
13.3055
k = 0.5584 0.0000-0.2346 band energies (ev):
-4.8024 -2.3573 1.7641 3.2057 3.9301 9.2259 12.5159 14.0212
14.3582
k = 0.0000 0.0000 0.4223 band energies (ev):
-6.3041 -1.6902 5.3484 5.3484 6.4670 8.2635 8.2635 9.3115
15.1930
k = 0.4188 0.7253 0.1408 band energies (ev):
-5.3686 -2.2004 1.8385 4.2544 5.7173 9.7775 9.8274 12.5937
14.8751
the Fermi energy is 7.6973 ev
total energy = -25.49857458 Ry
Harris-Foulkes estimate = -25.49857875 Ry
estimated scf accuracy < 0.00000753 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.53E-08, avg # of iterations = 2.7
total cpu time spent up to now is 4.7 secs
End of self-consistent calculation
k = 0.0000-0.0000 0.1408 ( 531 PWs) bands (ev):
-7.3588 1.3222 5.2062 5.2062 6.1388 9.3093 10.0667 10.0667
14.2992
k =-0.1396-0.2418 0.2346 ( 522 PWs) bands (ev):
-6.3821 -1.1762 3.6240 5.1214 7.6299 7.8773 8.9246 11.3918
13.4780
k = 0.2792 0.4836-0.0469 ( 520 PWs) bands (ev):
-4.9023 -3.4709 4.2210 4.2778 5.9178 8.7657 9.4839 10.0124
15.1419
k = 0.1396 0.2418 0.0469 ( 525 PWs) bands (ev):
-6.7802 -0.2543 4.3437 4.9435 6.2586 9.1045 9.5958 11.0663
13.1578
k =-0.2792 0.0000 0.3285 ( 519 PWs) bands (ev):
-6.0549 -0.9576 2.5877 3.7321 5.1961 9.6198 11.4310 11.5780
13.5553
k = 0.1396 0.7253 0.0469 ( 510 PWs) bands (ev):
-4.5476 -2.8830 1.6437 2.6230 5.8421 9.5559 12.0000 13.0876
13.6109
k = 0.0000 0.4836 0.1408 ( 521 PWs) bands (ev):
-5.2874 -2.5616 2.4482 4.5905 5.6137 9.1465 10.6894 11.6274
13.3037
k = 0.5584 0.0000-0.2346 ( 510 PWs) bands (ev):
-4.8089 -2.3643 1.7627 3.2007 3.9278 9.2229 12.5110 14.0188
14.3524
k = 0.0000 0.0000 0.4223 ( 522 PWs) bands (ev):
-6.3108 -1.6930 5.3420 5.3420 6.4606 8.2602 8.2602 9.3097
15.1917
k = 0.4188 0.7253 0.1408 ( 520 PWs) bands (ev):
-5.3759 -2.2039 1.8347 4.2488 5.7147 9.7734 9.8218 12.5879
14.8745
the Fermi energy is 7.6926 ev
! total energy = -25.49857642 Ry
Harris-Foulkes estimate = -25.49857643 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.01021286
atom 2 type 1 force = 0.00000000 -0.00000000 0.01021286
Total force = 0.014443 Total SCF correction = 0.000076
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -9.45
-0.00005562 -0.00000000 0.00000000 -8.18 -0.00 0.00
0.00000000 -0.00005562 0.00000000 0.00 -8.18 0.00
0.00000000 0.00000000 -0.00008156 0.00 0.00 -12.00
Entering Dynamics; it = 8 time = 0.05082 pico-seconds
new lattice vectors (alat unit) :
0.591712653 -0.000000000 0.885832763
-0.295856131 0.512438140 0.885832771
-0.295856131 -0.512438140 0.885832771
new unit-cell volume = 277.6142 (a.u.)^3
new positions in cryst coord
As 0.274928740 0.274928733 0.274928733
As -0.274928740 -0.274928733 -0.274928733
new positions in cart coord (alat unit)
As 0.000000112 0.000000000 0.730622648
As -0.000000112 0.000000000 -0.730622648
Ekin = 0.00183347 Ry T = 724.9 K Etot = -25.49674295
new unit-cell volume = 277.61425 a.u.^3 ( 41.13819 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.591712653 -0.000000000 0.885832763
-0.295856131 0.512438140 0.885832771
-0.295856131 -0.512438140 0.885832771
ATOMIC_POSITIONS (crystal)
As 0.274928740 0.274928733 0.274928733
As -0.274928740 -0.274928733 -0.274928733
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.79640, renormalised to 10.00000
total cpu time spent up to now is 4.8 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.8
total cpu time spent up to now is 4.9 secs
k = 0.0000-0.0000 0.1411 band energies (ev):
-7.2809 1.5936 5.4391 5.4391 6.3861 9.6147 10.3665 10.3665
14.6529
k =-0.1408-0.2439 0.2352 band energies (ev):
-6.2877 -0.9584 3.7889 5.3356 7.9547 8.1791 9.2136 11.7081
13.8361
k = 0.2817 0.4879-0.0470 band energies (ev):
-4.7715 -3.3127 4.4069 4.4797 6.1920 9.0765 9.7640 10.2629
15.4457
k = 0.1408 0.2439 0.0470 band energies (ev):
-6.6880 -0.0093 4.5577 5.1483 6.4811 9.3836 9.9068 11.3674
13.4959
k =-0.2817 0.0000 0.3293 band energies (ev):
-5.9580 -0.7381 2.7598 3.9454 5.4386 9.9416 11.8041 11.9106
13.9222
k = 0.1408 0.7318 0.0470 band energies (ev):
-4.4163 -2.7010 1.8117 2.7931 6.0786 9.8853 12.3467 13.4310
13.9363
k = 0.0000 0.4879 0.1411 band energies (ev):
-5.1643 -2.3758 2.6176 4.8156 5.8171 9.4150 11.0215 11.9675
13.6376
k = 0.5633 0.0000-0.2352 band energies (ev):
-4.6752 -2.1884 1.9479 3.4018 4.1230 9.5080 12.8317 14.3804
14.7049
k = 0.0000 0.0000 0.4233 band energies (ev):
-6.2290 -1.5218 5.5783 5.5783 6.8310 8.5516 8.5516 9.6804
15.5639
k = 0.4225 0.7318 0.1411 band energies (ev):
-5.2765 -2.0164 2.0071 4.4641 6.0009 10.0826 10.1906 12.9598
15.2251
the Fermi energy is 8.0174 ev
total energy = -25.49832741 Ry
Harris-Foulkes estimate = -25.38301822 Ry
estimated scf accuracy < 0.00024105 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.41E-06, avg # of iterations = 3.0
total cpu time spent up to now is 5.0 secs
k = 0.0000-0.0000 0.1411 band energies (ev):
-7.2356 1.6416 5.5000 5.5000 6.4094 9.6526 10.3920 10.3921
14.5781
k =-0.1408-0.2439 0.2352 band energies (ev):
-6.2355 -0.9077 3.7891 5.4054 7.9729 8.1894 9.1967 11.7358
13.7832
k = 0.2817 0.4879-0.0470 band energies (ev):
-4.7085 -3.2678 4.3970 4.5330 6.1873 9.0945 9.7450 10.2482
15.3627
k = 0.1408 0.2439 0.0470 band energies (ev):
-6.6424 0.0640 4.6057 5.1566 6.4896 9.3795 9.9341 11.3837
13.4218
k =-0.2817 0.0000 0.3293 band energies (ev):
-5.8986 -0.6920 2.7757 3.9799 5.4060 9.9406 11.8627 11.9515
13.8752
k = 0.1408 0.7318 0.0470 band energies (ev):
-4.3424 -2.6432 1.8004 2.7723 6.0837 9.9090 12.3392 13.4718
13.9201
k = 0.0000 0.4879 0.1411 band energies (ev):
-5.1103 -2.3088 2.6353 4.7847 5.8352 9.3943 11.0566 11.9972
13.5892
k = 0.5633 0.0000-0.2352 band energies (ev):
-4.6093 -2.1126 1.9049 3.4328 4.1033 9.4809 12.8662 14.3565
14.7596
k = 0.0000 0.0000 0.4233 band energies (ev):
-6.1610 -1.5298 5.6410 5.6410 6.8856 8.5495 8.5495 9.6588
15.4974
k = 0.4225 0.7318 0.1411 band energies (ev):
-5.1948 -2.0081 2.0091 4.5060 5.9849 10.1012 10.2385 13.0121
15.1504
the Fermi energy is 8.0355 ev
total energy = -25.49870513 Ry
Harris-Foulkes estimate = -25.49879485 Ry
estimated scf accuracy < 0.00021533 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.15E-06, avg # of iterations = 1.0
total cpu time spent up to now is 5.0 secs
k = 0.0000-0.0000 0.1411 band energies (ev):
-7.2513 1.6335 5.4818 5.4818 6.3998 9.6358 10.3789 10.3789
14.5790
k =-0.1408-0.2439 0.2352 band energies (ev):
-6.2524 -0.9199 3.7809 5.3838 7.9584 8.1862 9.1951 11.7240
13.7772
k = 0.2817 0.4879-0.0470 band energies (ev):
-4.7268 -3.2814 4.3923 4.5140 6.1812 9.0835 9.7437 10.2444
15.3629
k = 0.1408 0.2439 0.0470 band energies (ev):
-6.6579 0.0474 4.5887 5.1495 6.4841 9.3739 9.9162 11.3754
13.4210
k =-0.2817 0.0000 0.3293 band energies (ev):
-5.9168 -0.7017 2.7617 3.9650 5.4076 9.9262 11.8463 11.9382
13.8763
k = 0.1408 0.7318 0.0470 band energies (ev):
-4.3626 -2.6582 1.7921 2.7680 6.0785 9.8978 12.3275 13.4579
13.9153
k = 0.0000 0.4879 0.1411 band energies (ev):
-5.1269 -2.3259 2.6209 4.7853 5.8271 9.3909 11.0439 11.9822
13.5853
k = 0.5633 0.0000-0.2352 band energies (ev):
-4.6273 -2.1327 1.9064 3.4181 4.1010 9.4692 12.8564 14.3544
14.7472
k = 0.0000 0.0000 0.4233 band energies (ev):
-6.1815 -1.5295 5.6216 5.6216 6.8619 8.5425 8.5425 9.6631
15.4916
k = 0.4225 0.7318 0.1411 band energies (ev):
-5.2178 -2.0105 1.9974 4.4894 5.9807 10.0928 10.2235 12.9959
15.1504
the Fermi energy is 8.0211 ev
total energy = -25.49870766 Ry
Harris-Foulkes estimate = -25.49871944 Ry
estimated scf accuracy < 0.00003584 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.58E-07, avg # of iterations = 1.0
total cpu time spent up to now is 5.1 secs
k = 0.0000-0.0000 0.1411 band energies (ev):
-7.2572 1.6279 5.4753 5.4753 6.3951 9.6302 10.3740 10.3740
14.5784
k =-0.1408-0.2439 0.2352 band energies (ev):
-6.2586 -0.9257 3.7772 5.3767 7.9537 8.1824 9.1924 11.7190
13.7753
k = 0.2817 0.4879-0.0470 band energies (ev):
-4.7335 -3.2871 4.3892 4.5078 6.1777 9.0790 9.7411 10.2414
15.3624
k = 0.1408 0.2439 0.0470 band energies (ev):
-6.6638 0.0405 4.5827 5.1456 6.4803 9.3704 9.9110 11.3711
13.4201
k =-0.2817 0.0000 0.3293 band energies (ev):
-5.9233 -0.7073 2.7571 3.9597 5.4057 9.9222 11.8399 11.9327
13.8747
k = 0.1408 0.7318 0.0470 band energies (ev):
-4.3697 -2.6645 1.7889 2.7653 6.0748 9.8931 12.3238 13.4523
13.9121
k = 0.0000 0.4879 0.1411 band energies (ev):
-5.1331 -2.3326 2.6162 4.7832 5.8228 9.3882 11.0386 11.9770
13.5834
k = 0.5633 0.0000-0.2352 band energies (ev):
-4.6341 -2.1400 1.9048 3.4129 4.0984 9.4663 12.8513 14.3517
14.7411
k = 0.0000 0.0000 0.4233 band energies (ev):
-6.1884 -1.5325 5.6149 5.6149 6.8552 8.5390 8.5390 9.6609
15.4903
k = 0.4225 0.7318 0.1411 band energies (ev):
-5.2254 -2.0142 1.9934 4.4837 5.9778 10.0884 10.2176 12.9898
15.1497
the Fermi energy is 8.0164 ev
total energy = -25.49870296 Ry
Harris-Foulkes estimate = -25.49870920 Ry
estimated scf accuracy < 0.00001123 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.12E-07, avg # of iterations = 2.7
total cpu time spent up to now is 5.1 secs
End of self-consistent calculation
k = 0.0000-0.0000 0.1411 ( 531 PWs) bands (ev):
-7.2640 1.6217 5.4677 5.4677 6.3900 9.6238 10.3683 10.3683
14.5780
k =-0.1408-0.2439 0.2352 ( 522 PWs) bands (ev):
-6.2658 -0.9324 3.7731 5.3684 7.9481 8.1784 9.1896 11.7134
13.7731
k = 0.2817 0.4879-0.0470 ( 520 PWs) bands (ev):
-4.7413 -3.2936 4.3857 4.5004 6.1740 9.0738 9.7383 10.2382
15.3620
k = 0.1408 0.2439 0.0470 ( 525 PWs) bands (ev):
-6.6706 0.0324 4.5757 5.1413 6.4761 9.3666 9.9048 11.3662
13.4192
k =-0.2817 0.0000 0.3293 ( 519 PWs) bands (ev):
-5.9309 -0.7135 2.7516 3.9535 5.4039 9.9174 11.8325 11.9263
13.8731
k = 0.1408 0.7318 0.0470 ( 510 PWs) bands (ev):
-4.3781 -2.6717 1.7851 2.7624 6.0707 9.8877 12.3194 13.4459
13.9087
k = 0.0000 0.4879 0.1411 ( 521 PWs) bands (ev):
-5.1403 -2.3404 2.6107 4.7811 5.8180 9.3853 11.0325 11.9710
13.5812
k = 0.5633 0.0000-0.2352 ( 510 PWs) bands (ev):
-4.6419 -2.1485 1.9033 3.4069 4.0957 9.4627 12.8455 14.3489
14.7342
k = 0.0000 0.0000 0.4233 ( 522 PWs) bands (ev):
-6.1966 -1.5356 5.6070 5.6070 6.8472 8.5351 8.5351 9.6588
15.4887
k = 0.4225 0.7318 0.1411 ( 520 PWs) bands (ev):
-5.2344 -2.0181 1.9887 4.4770 5.9747 10.0835 10.2109 12.9827
15.1491
the Fermi energy is 8.0108 ev
! total energy = -25.49870559 Ry
Harris-Foulkes estimate = -25.49870562 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.01269629
atom 2 type 1 force = 0.00000000 0.00000000 0.01269629
Total force = 0.017955 Total SCF correction = 0.000109
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 6.88
0.00008346 0.00000000 -0.00000000 12.28 0.00 -0.00
-0.00000000 0.00008346 0.00000000 -0.00 12.28 0.00
-0.00000000 -0.00000000 -0.00002668 -0.00 -0.00 -3.93
Entering Dynamics; it = 9 time = 0.05808 pico-seconds
new lattice vectors (alat unit) :
0.594560248 -0.000000000 0.883476176
-0.297279929 0.514904229 0.883476183
-0.297279929 -0.514904229 0.883476183
new unit-cell volume = 279.5470 (a.u.)^3
new positions in cryst coord
As 0.274339437 0.274339429 0.274339429
As -0.274339437 -0.274339429 -0.274339429
new positions in cart coord (alat unit)
As 0.000000112 0.000000000 0.727117059
As -0.000000112 0.000000000 -0.727117059
Ekin = 0.00197545 Ry T = 643.0 K Etot = -25.49673014
new unit-cell volume = 279.54703 a.u.^3 ( 41.42460 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.594560248 -0.000000000 0.883476176
-0.297279929 0.514904229 0.883476183
-0.297279929 -0.514904229 0.883476183
ATOMIC_POSITIONS (crystal)
As 0.274339437 0.274339429 0.274339429
As -0.274339437 -0.274339429 -0.274339429
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.06914, renormalised to 10.00000
total cpu time spent up to now is 5.3 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.6
total cpu time spent up to now is 5.4 secs
k = 0.0000-0.0000 0.1415 band energies (ev):
-7.2622 1.5241 5.4008 5.4008 6.3022 9.5741 10.2746 10.2746
14.4094
k =-0.1402-0.2428 0.2358 band energies (ev):
-6.2666 -1.0157 3.7495 5.3480 7.8267 8.0667 9.0214 11.6023
13.6559
k = 0.2803 0.4855-0.0472 band energies (ev):
-4.7587 -3.3421 4.3474 4.4743 6.0650 8.9893 9.5854 10.1549
15.2868
k = 0.1402 0.2428 0.0472 band energies (ev):
-6.6789 -0.0468 4.5220 5.0880 6.4246 9.2478 9.8397 11.2467
13.2790
k =-0.2803 0.0000 0.3301 band energies (ev):
-5.9247 -0.7968 2.7273 3.8853 5.2765 9.8460 11.6874 11.8008
13.6776
k = 0.1402 0.7283 0.0472 band energies (ev):
-4.3827 -2.7300 1.7338 2.7100 5.9915 9.7415 12.2108 13.3518
13.7814
k = 0.0000 0.4855 0.1415 band energies (ev):
-5.1609 -2.3909 2.5872 4.6810 5.7914 9.2609 10.9089 11.8707
13.4648
k = 0.5606-0.0000-0.2358 band energies (ev):
-4.6609 -2.1718 1.8122 3.3477 4.0154 9.4202 12.7199 14.1669
14.6081
k = 0.0000 0.0000 0.4245 band energies (ev):
-6.1675 -1.6230 5.5482 5.5482 6.7190 8.3946 8.3946 9.4815
15.3761
k = 0.4205 0.7283 0.1415 band energies (ev):
-5.2028 -2.1193 1.9478 4.4222 5.8388 9.9343 10.0864 12.8628
15.0080
the Fermi energy is 7.8894 ev
total energy = -25.49901709 Ry
Harris-Foulkes estimate = -25.53840213 Ry
estimated scf accuracy < 0.00003743 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.74E-07, avg # of iterations = 3.0
total cpu time spent up to now is 5.5 secs
k = 0.0000-0.0000 0.1415 band energies (ev):
-7.2784 1.5018 5.3796 5.3796 6.2922 9.5619 10.2648 10.2648
14.4333
k =-0.1402-0.2428 0.2358 band energies (ev):
-6.2850 -1.0363 3.7475 5.3246 7.8210 8.0584 9.0231 11.5910
13.6746
k = 0.2803 0.4855-0.0472 band energies (ev):
-4.7807 -3.3594 4.3478 4.4565 6.0643 8.9818 9.5874 10.1559
15.3135
k = 0.1402 0.2428 0.0472 band energies (ev):
-6.6953 -0.0743 4.5054 5.0824 6.4180 9.2453 9.8323 11.2380
13.3035
k =-0.2803 0.0000 0.3301 band energies (ev):
-5.9454 -0.8170 2.7220 3.8732 5.2831 9.8481 11.6662 11.7848
13.6899
k = 0.1402 0.7283 0.0472 band energies (ev):
-4.4084 -2.7518 1.7370 2.7145 5.9859 9.7316 12.2145 13.3358
13.7833
k = 0.0000 0.4855 0.1415 band energies (ev):
-5.1803 -2.4153 2.5816 4.6874 5.7819 9.2645 10.8946 11.8606
13.4802
k = 0.5606-0.0000-0.2358 band energies (ev):
-4.6843 -2.1986 1.8229 3.3369 4.0187 9.4317 12.7042 14.1712
14.5851
k = 0.0000 0.0000 0.4245 band energies (ev):
-6.1906 -1.6266 5.5269 5.5269 6.7037 8.3931 8.3931 9.4830
15.3995
k = 0.4205 0.7283 0.1415 band energies (ev):
-5.2303 -2.1277 1.9472 4.4080 5.8417 9.9248 10.0689 12.8439
15.0321
the Fermi energy is 7.8837 ev
total energy = -25.49906083 Ry
Harris-Foulkes estimate = -25.49906974 Ry
estimated scf accuracy < 0.00001984 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.98E-07, avg # of iterations = 1.0
total cpu time spent up to now is 5.5 secs
k = 0.0000-0.0000 0.1415 band energies (ev):
-7.2729 1.5052 5.3858 5.3858 6.2958 9.5677 10.2694 10.2694
14.4332
k =-0.1402-0.2428 0.2358 band energies (ev):
-6.2791 -1.0319 3.7505 5.3319 7.8262 8.0598 9.0240 11.5953
13.6765
k = 0.2803 0.4855-0.0472 band energies (ev):
-4.7743 -3.3546 4.3497 4.4629 6.0666 8.9857 9.5882 10.1576
15.3136
k = 0.1402 0.2428 0.0472 band energies (ev):
-6.6899 -0.0683 4.5112 5.0851 6.4202 9.2475 9.8384 11.2411
13.3038
k =-0.2803 0.0000 0.3301 band energies (ev):
-5.9391 -0.8132 2.7268 3.8783 5.2829 9.8530 11.6719 11.7895
13.6897
k = 0.1402 0.7283 0.0472 band energies (ev):
-4.4014 -2.7464 1.7398 2.7162 5.9880 9.7357 12.2185 13.3408
13.7851
k = 0.0000 0.4855 0.1415 band energies (ev):
-5.1745 -2.4093 2.5865 4.6875 5.7850 9.2660 10.8993 11.8657
13.4816
k = 0.5606-0.0000-0.2358 band energies (ev):
-4.6781 -2.1916 1.8227 3.3419 4.0198 9.4356 12.7079 14.1723
14.5898
k = 0.0000 0.0000 0.4245 band energies (ev):
-6.1835 -1.6261 5.5335 5.5335 6.7118 8.3956 8.3956 9.4820
15.4014
k = 0.4205 0.7283 0.1415 band energies (ev):
-5.2224 -2.1263 1.9512 4.4136 5.8434 9.9279 10.0742 12.8495
15.0323
the Fermi energy is 7.8888 ev
total energy = -25.49906136 Ry
Harris-Foulkes estimate = -25.49906237 Ry
estimated scf accuracy < 0.00000250 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.50E-08, avg # of iterations = 1.0
total cpu time spent up to now is 5.6 secs
k = 0.0000-0.0000 0.1415 band energies (ev):
-7.2708 1.5076 5.3881 5.3881 6.2976 9.5696 10.2711 10.2711
14.4334
k =-0.1402-0.2428 0.2358 band energies (ev):
-6.2769 -1.0296 3.7519 5.3343 7.8278 8.0614 9.0251 11.5971
13.6771
k = 0.2803 0.4855-0.0472 band energies (ev):
-4.7720 -3.3524 4.3509 4.4651 6.0680 8.9874 9.5893 10.1589
15.3138
k = 0.1402 0.2428 0.0472 band energies (ev):
-6.6877 -0.0657 4.5133 5.0867 6.4218 9.2490 9.8402 11.2428
13.3041
k =-0.2803 0.0000 0.3301 band energies (ev):
-5.9368 -0.8110 2.7284 3.8801 5.2839 9.8544 11.6743 11.7915
13.6905
k = 0.1402 0.7283 0.0472 band energies (ev):
-4.3989 -2.7441 1.7410 2.7173 5.9895 9.7375 12.2198 13.3429
13.7864
k = 0.0000 0.4855 0.1415 band energies (ev):
-5.1722 -2.4068 2.5880 4.6885 5.7867 9.2672 10.9013 11.8675
13.4823
k = 0.5606-0.0000-0.2358 band energies (ev):
-4.6756 -2.1890 1.8235 3.3436 4.0209 9.4365 12.7099 14.1735
14.5922
k = 0.0000 0.0000 0.4245 band energies (ev):
-6.1811 -1.6247 5.5358 5.5358 6.7140 8.3970 8.3970 9.4832
15.4019
k = 0.4205 0.7283 0.1415 band energies (ev):
-5.2198 -2.1247 1.9526 4.4155 5.8446 9.9296 10.0764 12.8517
15.0326
the Fermi energy is 7.8905 ev
total energy = -25.49906132 Ry
Harris-Foulkes estimate = -25.49906154 Ry
estimated scf accuracy < 0.00000041 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.09E-09, avg # of iterations = 3.0
total cpu time spent up to now is 5.6 secs
End of self-consistent calculation
k = 0.0000-0.0000 0.1415 ( 531 PWs) bands (ev):
-7.2695 1.5088 5.3895 5.3895 6.2986 9.5708 10.2722 10.2722
14.4335
k =-0.1402-0.2428 0.2358 ( 522 PWs) bands (ev):
-6.2756 -1.0283 3.7527 5.3358 7.8289 8.0622 9.0257 11.5982
13.6775
k = 0.2803 0.4855-0.0472 ( 520 PWs) bands (ev):
-4.7705 -3.3512 4.3516 4.4664 6.0687 8.9884 9.5899 10.1596
15.3139
k = 0.1402 0.2428 0.0472 ( 525 PWs) bands (ev):
-6.6865 -0.0642 4.5145 5.0875 6.4226 9.2498 9.8413 11.2437
13.3043
k =-0.2803 0.0000 0.3301 ( 519 PWs) bands (ev):
-5.9354 -0.8098 2.7294 3.8812 5.2843 9.8553 11.6756 11.7927
13.6908
k = 0.1402 0.7283 0.0472 ( 510 PWs) bands (ev):
-4.3973 -2.7428 1.7417 2.7179 5.9903 9.7385 12.2206 13.3441
13.7871
k = 0.0000 0.4855 0.1415 ( 521 PWs) bands (ev):
-5.1709 -2.4054 2.5891 4.6889 5.7876 9.2678 10.9025 11.8686
13.4827
k = 0.5606-0.0000-0.2358 ( 510 PWs) bands (ev):
-4.6742 -2.1874 1.8239 3.3447 4.0215 9.4371 12.7110 14.1741
14.5936
k = 0.0000 0.0000 0.4245 ( 522 PWs) bands (ev):
-6.1796 -1.6241 5.5372 5.5372 6.7154 8.3977 8.3977 9.4837
15.4022
k = 0.4205 0.7283 0.1415 ( 520 PWs) bands (ev):
-5.2181 -2.1239 1.9534 4.4168 5.8452 9.9306 10.0777 12.8531
15.0327
the Fermi energy is 7.8916 ev
! total energy = -25.49906146 Ry
Harris-Foulkes estimate = -25.49906146 Ry
estimated scf accuracy < 5.1E-09 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.00765307
atom 2 type 1 force = 0.00000000 0.00000000 0.00765307
Total force = 0.010823 Total SCF correction = 0.000049
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -3.22
-0.00000563 0.00000000 0.00000000 -0.83 0.00 0.00
-0.00000000 -0.00000563 -0.00000000 -0.00 -0.83 -0.00
0.00000000 0.00000000 -0.00005446 0.00 0.00 -8.01
Entering Dynamics; it = 10 time = 0.06534 pico-seconds
new lattice vectors (alat unit) :
0.594523030 -0.000000000 0.880550258
-0.297261320 0.514871998 0.880550265
-0.297261320 -0.514871998 0.880550265
new unit-cell volume = 278.5863 (a.u.)^3
new positions in cryst coord
As 0.273610438 0.273610430 0.273610430
As -0.273610438 -0.273610430 -0.273610430
new positions in cart coord (alat unit)
As 0.000000112 0.000000000 0.722783215
As -0.000000112 0.000000000 -0.722783215
Ekin = 0.00057026 Ry T = 573.8 K Etot = -25.49849120
new unit-cell volume = 278.58634 a.u.^3 ( 41.28224 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.594523030 -0.000000000 0.880550258
-0.297261320 0.514871998 0.880550265
-0.297261320 -0.514871998 0.880550265
ATOMIC_POSITIONS (crystal)
As 0.273610438 0.273610430 0.273610430
As -0.273610438 -0.273610430 -0.273610430
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.96552, renormalised to 10.00000
total cpu time spent up to now is 5.8 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.4
total cpu time spent up to now is 5.9 secs
k = 0.0000 0.0000 0.1420 band energies (ev):
-7.2305 1.5498 5.4439 5.4439 6.3391 9.6756 10.3330 10.3330
14.4534
k =-0.1402-0.2428 0.2366 band energies (ev):
-6.2308 -0.9979 3.8094 5.4234 7.8771 8.1085 9.0129 11.6501
13.7469
k = 0.2803 0.4856-0.0473 band energies (ev):
-4.7223 -3.3184 4.4054 4.5421 6.1033 9.0625 9.5864 10.2016
15.3883
k = 0.1402 0.2428 0.0473 band energies (ev):
-6.6494 -0.0165 4.5712 5.1358 6.4843 9.2713 9.9379 11.2807
13.3388
k =-0.2803 0.0000 0.3312 band energies (ev):
-5.8832 -0.7798 2.7917 3.9247 5.2859 9.9486 11.7276 11.8413
13.6909
k = 0.1402 0.7283 0.0473 band energies (ev):
-4.3377 -2.7069 1.7767 2.7519 6.0331 9.7666 12.2923 13.4238
13.8275
k = 0.0000 0.4856 0.1420 band energies (ev):
-5.1297 -2.3604 2.6502 4.7064 5.8610 9.2822 10.9508 11.9448
13.5384
k = 0.5607-0.0000-0.2366 band energies (ev):
-4.6263 -2.1232 1.8304 3.3902 4.0427 9.5376 12.7518 14.1816
14.6483
k = 0.0000 0.0000 0.4259 band energies (ev):
-6.1141 -1.6227 5.6013 5.6013 6.7838 8.4126 8.4126 9.5048
15.4796
k = 0.4205 0.7283 0.1420 band energies (ev):
-5.1413 -2.1263 2.0009 4.4733 5.8622 9.9466 10.1461 12.9265
15.0746
the Fermi energy is 7.9397 ev
total energy = -25.49926138 Ry
Harris-Foulkes estimate = -25.47952947 Ry
estimated scf accuracy < 0.00001028 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.03E-07, avg # of iterations = 2.7
total cpu time spent up to now is 6.0 secs
k = 0.0000 0.0000 0.1420 band energies (ev):
-7.2247 1.5535 5.4522 5.4522 6.3409 9.6817 10.3359 10.3359
14.4395
k =-0.1402-0.2428 0.2366 band energies (ev):
-6.2238 -0.9927 3.8078 5.4344 7.8799 8.1058 9.0064 11.6529
13.7377
k = 0.2803 0.4856-0.0473 band energies (ev):
-4.7135 -3.3134 4.4012 4.5500 6.1003 9.0638 9.5799 10.1970
15.3739
k = 0.1402 0.2428 0.0473 band energies (ev):
-6.6436 -0.0071 4.5776 5.1346 6.4827 9.2685 9.9432 11.2805
13.3250
k =-0.2803 0.0000 0.3312 band energies (ev):
-5.8749 -0.7760 2.7942 3.9289 5.2766 9.9492 11.7353 11.8457
13.6799
k = 0.1402 0.7283 0.0473 band energies (ev):
-4.3269 -2.7000 1.7733 2.7464 6.0309 9.7688 12.2906 13.4290
13.8228
k = 0.0000 0.4856 0.1420 band energies (ev):
-5.1225 -2.3516 2.6526 4.6976 5.8615 9.2767 10.9549 11.9487
13.5289
k = 0.5607-0.0000-0.2366 band energies (ev):
-4.6174 -2.1120 1.8199 3.3938 4.0367 9.5339 12.7544 14.1748
14.6549
k = 0.0000 0.0000 0.4259 band energies (ev):
-6.1039 -1.6284 5.6103 5.6103 6.7944 8.4100 8.4100 9.4951
15.4695
k = 0.4205 0.7283 0.1420 band energies (ev):
-5.1283 -2.1297 2.0006 4.4788 5.8571 9.9468 10.1524 12.9334
15.0611
the Fermi energy is 7.9426 ev
total energy = -25.49927224 Ry
Harris-Foulkes estimate = -25.49927575 Ry
estimated scf accuracy < 0.00000821 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.21E-08, avg # of iterations = 1.0
total cpu time spent up to now is 6.0 secs
k = 0.0000 0.0000 0.1420 band energies (ev):
-7.2277 1.5520 5.4487 5.4487 6.3391 9.6785 10.3334 10.3334
14.4397
k =-0.1402-0.2428 0.2366 band energies (ev):
-6.2270 -0.9949 3.8062 5.4301 7.8771 8.1054 9.0063 11.6506
13.7366
k = 0.2803 0.4856-0.0473 band energies (ev):
-4.7171 -3.3159 4.4004 4.5463 6.0991 9.0617 9.5797 10.1963
15.3739
k = 0.1402 0.2428 0.0473 band energies (ev):
-6.6465 -0.0102 4.5744 5.1333 6.4817 9.2674 9.9397 11.2790
13.3250
k =-0.2803 0.0000 0.3312 band energies (ev):
-5.8783 -0.7777 2.7914 3.9260 5.2771 9.9463 11.7322 11.8432
13.6803
k = 0.1402 0.7283 0.0473 band energies (ev):
-4.3308 -2.7028 1.7718 2.7456 6.0299 9.7667 12.2883 13.4263
13.8219
k = 0.0000 0.4856 0.1420 band energies (ev):
-5.1257 -2.3548 2.6498 4.6979 5.8600 9.2760 10.9524 11.9459
13.5282
k = 0.5607-0.0000-0.2366 band energies (ev):
-4.6208 -2.1159 1.8203 3.3910 4.0364 9.5316 12.7525 14.1745
14.6525
k = 0.0000 0.0000 0.4259 band energies (ev):
-6.1078 -1.6282 5.6065 5.6065 6.7897 8.4087 8.4087 9.4963
15.4684
k = 0.4205 0.7283 0.1420 band energies (ev):
-5.1328 -2.1300 1.9983 4.4756 5.8564 9.9453 10.1495 12.9304
15.0611
the Fermi energy is 7.9398 ev
total energy = -25.49927210 Ry
Harris-Foulkes estimate = -25.49927285 Ry
estimated scf accuracy < 0.00000121 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.21E-08, avg # of iterations = 2.2
total cpu time spent up to now is 6.1 secs
k = 0.0000 0.0000 0.1420 band energies (ev):
-7.2308 1.5492 5.4453 5.4453 6.3368 9.6755 10.3308 10.3308
14.4395
k =-0.1402-0.2428 0.2366 band energies (ev):
-6.2302 -0.9979 3.8043 5.4262 7.8746 8.1036 9.0051 11.6481
13.7356
k = 0.2803 0.4856-0.0473 band energies (ev):
-4.7206 -3.3189 4.3988 4.5429 6.0975 9.0594 9.5785 10.1948
15.3737
k = 0.1402 0.2428 0.0473 band energies (ev):
-6.6496 -0.0138 4.5712 5.1314 6.4798 9.2657 9.9368 11.2768
13.3247
k =-0.2803 0.0000 0.3312 band energies (ev):
-5.8818 -0.7805 2.7888 3.9232 5.2764 9.9440 11.7289 11.8403
13.6798
k = 0.1402 0.7283 0.0473 band energies (ev):
-4.3346 -2.7061 1.7701 2.7442 6.0281 9.7643 12.2863 13.4233
13.8204
k = 0.0000 0.4856 0.1420 band energies (ev):
-5.1290 -2.3584 2.6473 4.6970 5.8577 9.2747 10.9497 11.9431
13.5273
k = 0.5607-0.0000-0.2366 band energies (ev):
-4.6243 -2.1198 1.8197 3.3883 4.0352 9.5299 12.7499 14.1733
14.6493
k = 0.0000 0.0000 0.4259 band energies (ev):
-6.1116 -1.6295 5.6029 5.6029 6.7860 8.4070 8.4070 9.4956
15.4677
k = 0.4205 0.7283 0.1420 band energies (ev):
-5.1370 -2.1316 1.9961 4.4726 5.8551 9.9431 10.1464 12.9272
15.0608
the Fermi energy is 7.9372 ev
total energy = -25.49927238 Ry
Harris-Foulkes estimate = -25.49927249 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.13E-09, avg # of iterations = 1.7
total cpu time spent up to now is 6.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1420 ( 531 PWs) bands (ev):
-7.2300 1.5499 5.4462 5.4462 6.3374 9.6763 10.3314 10.3314
14.4396
k =-0.1402-0.2428 0.2366 ( 522 PWs) bands (ev):
-6.2294 -0.9972 3.8047 5.4272 7.8753 8.1040 9.0054 11.6487
13.7359
k = 0.2803 0.4856-0.0473 ( 520 PWs) bands (ev):
-4.7197 -3.3181 4.3992 4.5438 6.0979 9.0600 9.5788 10.1951
15.3737
k = 0.1402 0.2428 0.0473 ( 525 PWs) bands (ev):
-6.6488 -0.0129 4.5720 5.1318 6.4802 9.2661 9.9376 11.2773
13.3248
k =-0.2803 0.0000 0.3312 ( 519 PWs) bands (ev):
-5.8809 -0.7798 2.7895 3.9239 5.2765 9.9447 11.7297 11.8411
13.6799
k = 0.1402 0.7283 0.0473 ( 510 PWs) bands (ev):
-4.3336 -2.7052 1.7705 2.7446 6.0285 9.7649 12.2869 13.4241
13.8207
k = 0.0000 0.4856 0.1420 ( 521 PWs) bands (ev):
-5.1281 -2.3575 2.6479 4.6972 5.8583 9.2750 10.9504 11.9438
13.5275
k = 0.5607-0.0000-0.2366 ( 510 PWs) bands (ev):
-4.6234 -2.1188 1.8198 3.3890 4.0354 9.5304 12.7505 14.1736
14.6501
k = 0.0000 0.0000 0.4259 ( 522 PWs) bands (ev):
-6.1106 -1.6292 5.6038 5.6038 6.7870 8.4074 8.4074 9.4957
15.4679
k = 0.4205 0.7283 0.1420 ( 520 PWs) bands (ev):
-5.1359 -2.1312 1.9967 4.4734 5.8554 9.9436 10.1472 12.9280
15.0609
the Fermi energy is 7.9379 ev
! total energy = -25.49927240 Ry
Harris-Foulkes estimate = -25.49927240 Ry
estimated scf accuracy < 5.0E-09 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00429010
atom 2 type 1 force = 0.00000000 0.00000000 0.00429010
Total force = 0.006067 Total SCF correction = 0.000065
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -4.13
-0.00001622 -0.00000000 0.00000000 -2.39 -0.00 0.00
0.00000000 -0.00001622 0.00000000 0.00 -2.39 0.00
0.00000000 0.00000000 -0.00005179 0.00 0.00 -7.62
Entering Dynamics; it = 11 time = 0.07260 pico-seconds
new lattice vectors (alat unit) :
0.594370973 -0.000000000 0.877095896
-0.297185291 0.514740313 0.877095903
-0.297185291 -0.514740313 0.877095903
new unit-cell volume = 277.3515 (a.u.)^3
new positions in cryst coord
As 0.272799426 0.272799417 0.272799417
As -0.272799426 -0.272799417 -0.272799417
new positions in cart coord (alat unit)
As 0.000000112 0.000000000 0.717813759
As -0.000000112 0.000000000 -0.717813759
Ekin = 0.00077791 Ry T = 519.1 K Etot = -25.49849450
new unit-cell volume = 277.35153 a.u.^3 ( 41.09926 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.594370973 -0.000000000 0.877095896
-0.297185291 0.514740313 0.877095903
-0.297185291 -0.514740313 0.877095903
ATOMIC_POSITIONS (crystal)
As 0.272799426 0.272799417 0.272799417
As -0.272799426 -0.272799417 -0.272799417
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.95548, renormalised to 10.00000
total cpu time spent up to now is 6.3 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.5
total cpu time spent up to now is 6.4 secs
k = 0.0000 0.0000 0.1425 band energies (ev):
-7.1842 1.6061 5.5123 5.5123 6.3921 9.8026 10.4086 10.4086
14.4720
k =-0.1402-0.2428 0.2375 band energies (ev):
-6.1768 -0.9563 3.8745 5.5315 7.9375 8.1661 8.9996 11.7182
13.8230
k = 0.2804 0.4857-0.0475 band energies (ev):
-4.6624 -3.2770 4.4667 4.6336 6.1447 9.1522 9.5850 10.2545
15.4693
k = 0.1402 0.2428 0.0475 band energies (ev):
-6.6049 0.0478 4.6401 5.1925 6.5591 9.2989 10.0573 11.3296
13.3722
k =-0.2804 0.0000 0.3325 band energies (ev):
-5.8198 -0.7385 2.8652 3.9771 5.2858 10.0579 11.7988 11.9056
13.6906
k = 0.1402 0.7285 0.0475 band energies (ev):
-4.2630 -2.6602 1.8140 2.7887 6.0847 9.8062 12.3768 13.5240
13.8782
k = 0.0000 0.4857 0.1425 band energies (ev):
-5.0788 -2.3019 2.7211 4.7238 5.9492 9.3018 11.0156 12.0391
13.5995
k = 0.5608-0.0000-0.2375 band energies (ev):
-4.5662 -2.0413 1.8333 3.4441 4.0667 9.6512 12.8081 14.1935
14.7256
k = 0.0000 0.0000 0.4275 band energies (ev):
-6.0346 -1.6201 5.6809 5.6809 6.8724 8.4317 8.4317 9.5291
15.5668
k = 0.4206 0.7285 0.1425 band energies (ev):
-5.0459 -2.1279 2.0543 4.5413 5.8826 9.9709 10.2334 13.0203
15.1205
the Fermi energy is 8.0001 ev
total energy = -25.49938883 Ry
Harris-Foulkes estimate = -25.47370616 Ry
estimated scf accuracy < 0.00001302 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.30E-07, avg # of iterations = 3.0
total cpu time spent up to now is 6.5 secs
k = 0.0000 0.0000 0.1425 band energies (ev):
-7.1775 1.6119 5.5221 5.5221 6.3946 9.8096 10.4118 10.4118
14.4544
k =-0.1402-0.2428 0.2375 band energies (ev):
-6.1686 -0.9495 3.8723 5.5444 7.9400 8.1639 8.9919 11.7216
13.8107
k = 0.2804 0.4857-0.0475 band energies (ev):
-4.6519 -3.2709 4.4618 4.6426 6.1410 9.1536 9.5776 10.2494
15.4511
k = 0.1402 0.2428 0.0475 band energies (ev):
-6.5982 0.0596 4.6475 5.1911 6.5576 9.2961 10.0627 11.3296
13.3543
k =-0.2804 0.0000 0.3325 band energies (ev):
-5.8099 -0.7331 2.8679 3.9816 5.2748 10.0574 11.8083 11.9111
13.6774
k = 0.1402 0.7285 0.0475 band energies (ev):
-4.2500 -2.6517 1.8092 2.7819 6.0825 9.8089 12.3737 13.5303
13.8731
k = 0.0000 0.4857 0.1425 band energies (ev):
-5.0704 -2.2912 2.7233 4.7134 5.9502 9.2953 11.0208 12.0436
13.5870
k = 0.5608-0.0000-0.2375 band energies (ev):
-4.5554 -2.0278 1.8207 3.4479 4.0598 9.6449 12.8119 14.1857
14.7345
k = 0.0000 0.0000 0.4275 band energies (ev):
-6.0225 -1.6260 5.6914 5.6914 6.8843 8.4284 8.4284 9.5181
15.5534
k = 0.4206 0.7285 0.1425 band energies (ev):
-5.0303 -2.1314 2.0534 4.5475 5.8764 9.9716 10.2411 13.0287
15.1032
the Fermi energy is 8.0026 ev
total energy = -25.49940541 Ry
Harris-Foulkes estimate = -25.49941055 Ry
estimated scf accuracy < 0.00001250 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.25E-07, avg # of iterations = 1.0
total cpu time spent up to now is 6.6 secs
k = 0.0000 0.0000 0.1425 band energies (ev):
-7.1809 1.6101 5.5180 5.5180 6.3925 9.8058 10.4088 10.4088
14.4547
k =-0.1402-0.2428 0.2375 band energies (ev):
-6.1723 -0.9521 3.8705 5.5394 7.9368 8.1633 8.9918 11.7190
13.8094
k = 0.2804 0.4857-0.0475 band energies (ev):
-4.6560 -3.2738 4.4608 4.6383 6.1397 9.1512 9.5774 10.2485
15.4510
k = 0.1402 0.2428 0.0475 band energies (ev):
-6.6016 0.0559 4.6437 5.1896 6.5563 9.2948 10.0586 11.3278
13.3544
k =-0.2804 0.0000 0.3325 band energies (ev):
-5.8140 -0.7352 2.8646 3.9784 5.2754 10.0540 11.8047 11.9081
13.6779
k = 0.1402 0.7285 0.0475 band energies (ev):
-4.2545 -2.6550 1.8075 2.7810 6.0813 9.8064 12.3710 13.5272
13.8720
k = 0.0000 0.4857 0.1425 band energies (ev):
-5.0740 -2.2949 2.7200 4.7137 5.9483 9.2945 11.0179 12.0403
13.5863
k = 0.5608-0.0000-0.2375 band energies (ev):
-4.5594 -2.0323 1.8211 3.4447 4.0593 9.6423 12.8097 14.1854
14.7316
k = 0.0000 0.0000 0.4275 band energies (ev):
-6.0271 -1.6259 5.6870 5.6870 6.8788 8.4269 8.4269 9.5195
15.5521
k = 0.4206 0.7285 0.1425 band energies (ev):
-5.0356 -2.1317 2.0507 4.5438 5.8755 9.9697 10.2377 13.0252
15.1032
the Fermi energy is 7.9995 ev
total energy = -25.49940503 Ry
Harris-Foulkes estimate = -25.49940626 Ry
estimated scf accuracy < 0.00000209 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.09E-08, avg # of iterations = 2.0
total cpu time spent up to now is 6.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1425 ( 531 PWs) bands (ev):
-7.1843 1.6069 5.5142 5.5142 6.3899 9.8025 10.4059 10.4059
14.4545
k =-0.1402-0.2428 0.2375 ( 522 PWs) bands (ev):
-6.1759 -0.9554 3.8683 5.5351 7.9340 8.1613 8.9904 11.7161
13.8083
k = 0.2804 0.4857-0.0475 ( 520 PWs) bands (ev):
-4.6599 -3.2771 4.4590 4.6346 6.1379 9.1486 9.5760 10.2467
15.4507
k = 0.1402 0.2428 0.0475 ( 525 PWs) bands (ev):
-6.6049 0.0519 4.6402 5.1874 6.5542 9.2928 10.0555 11.3253
13.3541
k =-0.2804 0.0000 0.3325 ( 519 PWs) bands (ev):
-5.8178 -0.7383 2.8617 3.9753 5.2745 10.0515 11.8010 11.9049
13.6772
k = 0.1402 0.7285 0.0475 ( 510 PWs) bands (ev):
-4.2587 -2.6585 1.8057 2.7795 6.0792 9.8037 12.3689 13.5239
13.8701
k = 0.0000 0.4857 0.1425 ( 521 PWs) bands (ev):
-5.0776 -2.2988 2.7173 4.7127 5.9458 9.2930 11.0148 12.0372
13.5853
k = 0.5608-0.0000-0.2375 ( 510 PWs) bands (ev):
-4.5633 -2.0366 1.8204 3.4417 4.0579 9.6405 12.8067 14.1840
14.7280
k = 0.0000 0.0000 0.4275 ( 522 PWs) bands (ev):
-6.0312 -1.6275 5.6831 5.6831 6.8748 8.4250 8.4250 9.5187
15.5513
k = 0.4206 0.7285 0.1425 ( 520 PWs) bands (ev):
-5.0402 -2.1336 2.0483 4.5405 5.8740 9.9672 10.2343 13.0217
15.1029
the Fermi energy is 7.9967 ev
! total energy = -25.49940546 Ry
Harris-Foulkes estimate = -25.49940552 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.00080220
atom 2 type 1 force = 0.00000000 0.00000000 0.00080220
Total force = 0.001134 Total SCF correction = 0.000240
SCF correction compared to forces is large: reduce conv_thr to get better values
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -4.46
-0.00002303 0.00000000 0.00000000 -3.39 0.00 0.00
-0.00000000 -0.00002303 0.00000000 -0.00 -3.39 0.00
0.00000000 0.00000000 -0.00004485 0.00 0.00 -6.60
Entering Dynamics; it = 12 time = 0.07986 pico-seconds
new lattice vectors (alat unit) :
0.594053413 -0.000000000 0.873193455
-0.297026511 0.514465297 0.873193461
-0.297026511 -0.514465297 0.873193461
new unit-cell volume = 275.8225 (a.u.)^3
new positions in cryst coord
As 0.271967078 0.271967069 0.271967069
As -0.271967078 -0.271967069 -0.271967069
new positions in cart coord (alat unit)
As 0.000000112 0.000000000 0.712439604
As -0.000000112 0.000000000 -0.712439604
Ekin = 0.00091068 Ry T = 474.8 K Etot = -25.49849478
new unit-cell volume = 275.82254 a.u.^3 ( 40.87268 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.594053413 -0.000000000 0.873193455
-0.297026511 0.514465297 0.873193461
-0.297026511 -0.514465297 0.873193461
ATOMIC_POSITIONS (crystal)
As 0.271967078 0.271967069 0.271967069
As -0.271967078 -0.271967069 -0.271967069
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.94457, renormalised to 10.00000
total cpu time spent up to now is 6.8 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.6
total cpu time spent up to now is 6.9 secs
k = 0.0000 0.0000 0.1432 band energies (ev):
-7.1330 1.6817 5.5914 5.5914 6.4617 9.9476 10.5004 10.5004
14.5037
k =-0.1403-0.2430 0.2386 band energies (ev):
-6.1167 -0.9021 3.9509 5.6531 8.0118 8.2417 8.9980 11.8064
13.9133
k = 0.2806 0.4859-0.0477 band energies (ev):
-4.5946 -3.2269 4.5409 4.7360 6.1994 9.2593 9.5981 10.3277
15.5697
k = 0.1403 0.2430 0.0477 band energies (ev):
-6.5552 0.1267 4.7189 5.2616 6.6508 9.3425 10.1960 11.3965
13.4183
k =-0.2806 0.0000 0.3340 band energies (ev):
-5.7493 -0.6830 2.9496 4.0379 5.2961 10.1826 11.8898 11.9877
13.7051
k = 0.1403 0.7289 0.0477 band energies (ev):
-4.1786 -2.6035 1.8580 2.8350 6.1507 9.8620 12.4772 13.6446
13.9491
k = 0.0000 0.4859 0.1432 band energies (ev):
-5.0209 -2.2326 2.8010 4.7517 6.0537 9.3374 11.1001 12.1519
13.6751
k = 0.5611-0.0000-0.2386 band energies (ev):
-4.4976 -1.9470 1.8441 3.5059 4.1023 9.7790 12.8852 14.2235
14.8280
k = 0.0000 0.0000 0.4295 band energies (ev):
-5.9473 -1.6061 5.7717 5.7717 6.9771 8.4624 8.4624 9.5688
15.6729
k = 0.4208 0.7289 0.1432 band energies (ev):
-4.9400 -2.1201 2.1156 4.6187 5.9148 10.0101 10.3390 13.1334
15.1843
the Fermi energy is 8.0745 ev
total energy = -25.49941470 Ry
Harris-Foulkes estimate = -25.46715169 Ry
estimated scf accuracy < 0.00001510 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.51E-07, avg # of iterations = 3.0
total cpu time spent up to now is 7.0 secs
k = 0.0000 0.0000 0.1432 band energies (ev):
-7.1256 1.6899 5.6024 5.6024 6.4651 9.9553 10.5038 10.5038
14.4821
k =-0.1403-0.2430 0.2386 band energies (ev):
-6.1075 -0.8935 3.9483 5.6676 8.0135 8.2405 8.9893 11.8103
13.8974
k = 0.2806 0.4859-0.0477 band energies (ev):
-4.5827 -3.2197 4.5353 4.7457 6.1951 9.2608 9.5901 10.3224
15.5474
k = 0.1403 0.2430 0.0477 band energies (ev):
-6.5476 0.1410 4.7269 5.2602 6.6496 9.3399 10.2011 11.3968
13.3961
k =-0.2806 0.0000 0.3340 band energies (ev):
-5.7382 -0.6758 2.9521 4.0425 5.2836 10.1801 11.9011 11.9942
13.6900
k = 0.1403 0.7289 0.0477 band energies (ev):
-4.1637 -2.5935 1.8516 2.8269 6.1487 9.8651 12.4719 13.6519
13.9442
k = 0.0000 0.4859 0.1432 band energies (ev):
-5.0113 -2.2200 2.8027 4.7398 6.0554 9.3302 11.1063 12.1567
13.6595
k = 0.5611-0.0000-0.2386 band energies (ev):
-4.4851 -1.9311 1.8295 3.5097 4.0946 9.7694 12.8903 14.2152
14.8397
k = 0.0000 0.0000 0.4295 band energies (ev):
-5.9337 -1.6117 5.7834 5.7834 6.9898 8.4583 8.4583 9.5569
15.6557
k = 0.4208 0.7289 0.1432 band energies (ev):
-4.9221 -2.1233 2.1135 4.6251 5.9076 10.0113 10.3479 13.1434
15.1630
the Fermi energy is 8.0762 ev
total energy = -25.49943827 Ry
Harris-Foulkes estimate = -25.49944506 Ry
estimated scf accuracy < 0.00001723 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.51E-07, avg # of iterations = 1.0
total cpu time spent up to now is 7.0 secs
k = 0.0000 0.0000 0.1432 band energies (ev):
-7.1294 1.6878 5.5980 5.5980 6.4627 9.9510 10.5005 10.5005
14.4824
k =-0.1403-0.2430 0.2386 band energies (ev):
-6.1116 -0.8965 3.9462 5.6621 8.0101 8.2396 8.9891 11.8074
13.8959
k = 0.2806 0.4859-0.0477 band energies (ev):
-4.5872 -3.2230 4.5341 4.7410 6.1936 9.2581 9.5898 10.3213
15.5474
k = 0.1403 0.2430 0.0477 band energies (ev):
-6.5514 0.1369 4.7227 5.2585 6.6481 9.3384 10.1965 11.3948
13.3963
k =-0.2806 0.0000 0.3340 band energies (ev):
-5.7427 -0.6781 2.9484 4.0389 5.2843 10.1764 11.8971 11.9909
13.6905
k = 0.1403 0.7289 0.0477 band energies (ev):
-4.1687 -2.5970 1.8497 2.8258 6.1473 9.8623 12.4690 13.6484
13.9428
k = 0.0000 0.4859 0.1432 band energies (ev):
-5.0153 -2.2241 2.7990 4.7401 6.0532 9.3293 11.1031 12.1530
13.6587
k = 0.5611-0.0000-0.2386 band energies (ev):
-4.4895 -1.9362 1.8299 3.5062 4.0939 9.7666 12.8877 14.2147
14.8363
k = 0.0000 0.0000 0.4295 band energies (ev):
-5.9388 -1.6116 5.7786 5.7786 6.9837 8.4567 8.4567 9.5583
15.6543
k = 0.4208 0.7289 0.1432 band energies (ev):
-4.9280 -2.1236 2.1106 4.6211 5.9066 10.0092 10.3442 13.1395
15.1629
the Fermi energy is 8.0728 ev
total energy = -25.49943774 Ry
Harris-Foulkes estimate = -25.49943933 Ry
estimated scf accuracy < 0.00000325 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.25E-08, avg # of iterations = 1.4
total cpu time spent up to now is 7.1 secs
k = 0.0000 0.0000 0.1432 band energies (ev):
-7.1323 1.6849 5.5947 5.5947 6.4604 9.9482 10.4980 10.4980
14.4822
k =-0.1403-0.2430 0.2386 band energies (ev):
-6.1147 -0.8994 3.9443 5.6584 8.0078 8.2377 8.9879 11.8048
13.8950
k = 0.2806 0.4859-0.0477 band energies (ev):
-4.5905 -3.2258 4.5325 4.7378 6.1919 9.2559 9.5885 10.3196
15.5471
k = 0.1403 0.2430 0.0477 band energies (ev):
-6.5543 0.1334 4.7198 5.2566 6.6461 9.3365 10.1938 11.3926
13.3961
k =-0.2806 0.0000 0.3340 band energies (ev):
-5.7460 -0.6809 2.9459 4.0362 5.2834 10.1744 11.8938 11.9881
13.6898
k = 0.1403 0.7289 0.0477 band energies (ev):
-4.1723 -2.6001 1.8481 2.8244 6.1454 9.8599 12.4672 13.6456
13.9410
k = 0.0000 0.4859 0.1432 band energies (ev):
-5.0184 -2.2275 2.7967 4.7391 6.0509 9.3278 11.1003 12.1503
13.6578
k = 0.5611-0.0000-0.2386 band energies (ev):
-4.4928 -1.9399 1.8292 3.5036 4.0926 9.7652 12.8851 14.2134
14.8331
k = 0.0000 0.0000 0.4295 band energies (ev):
-5.9424 -1.6131 5.7752 5.7752 6.9803 8.4550 8.4550 9.5575
15.6536
k = 0.4208 0.7289 0.1432 band energies (ev):
-4.9320 -2.1254 2.1086 4.6183 5.9052 10.0070 10.3412 13.1364
15.1627
the Fermi energy is 8.0704 ev
total energy = -25.49943800 Ry
Harris-Foulkes estimate = -25.49943808 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.36E-09, avg # of iterations = 3.0
total cpu time spent up to now is 7.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1432 ( 531 PWs) bands (ev):
-7.1332 1.6841 5.5937 5.5937 6.4597 9.9473 10.4972 10.4972
14.4822
k =-0.1403-0.2430 0.2386 ( 522 PWs) bands (ev):
-6.1156 -0.9003 3.9438 5.6573 8.0071 8.2372 8.9876 11.8041
13.8948
k = 0.2806 0.4859-0.0477 ( 520 PWs) bands (ev):
-4.5915 -3.2266 4.5321 4.7369 6.1914 9.2552 9.5881 10.3192
15.5470
k = 0.1403 0.2430 0.0477 ( 525 PWs) bands (ev):
-6.5552 0.1323 4.7189 5.2561 6.6456 9.3360 10.1930 11.3920
13.3960
k =-0.2806 0.0000 0.3340 ( 519 PWs) bands (ev):
-5.7469 -0.6817 2.9452 4.0354 5.2833 10.1737 11.8929 11.9873
13.6897
k = 0.1403 0.7289 0.0477 ( 510 PWs) bands (ev):
-4.1734 -2.6011 1.8476 2.8240 6.1449 9.8592 12.4666 13.6447
13.9405
k = 0.0000 0.4859 0.1432 ( 521 PWs) bands (ev):
-5.0194 -2.2285 2.7959 4.7389 6.0503 9.3275 11.0995 12.1495
13.6575
k = 0.5611-0.0000-0.2386 ( 510 PWs) bands (ev):
-4.4938 -1.9411 1.8290 3.5028 4.0923 9.7647 12.8843 14.2130
14.8322
k = 0.0000 0.0000 0.4295 ( 522 PWs) bands (ev):
-5.9434 -1.6135 5.7742 5.7742 6.9792 8.4545 8.4545 9.5573
15.6533
k = 0.4208 0.7289 0.1432 ( 520 PWs) bands (ev):
-4.9332 -2.1258 2.1080 4.6174 5.9048 10.0064 10.3403 13.1355
15.1626
the Fermi energy is 8.0698 ev
! total energy = -25.49943809 Ry
Harris-Foulkes estimate = -25.49943811 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 -0.00000000 0.00242122
atom 2 type 1 force = -0.00000000 0.00000000 -0.00242122
Total force = 0.003424 Total SCF correction = 0.000142
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -4.07
-0.00002463 -0.00000000 0.00000000 -3.62 -0.00 0.00
-0.00000000 -0.00002463 0.00000000 -0.00 -3.62 0.00
0.00000000 0.00000000 -0.00003382 0.00 0.00 -4.97
Entering Dynamics; it = 13 time = 0.08712 pico-seconds
new lattice vectors (alat unit) :
0.593557723 -0.000000000 0.868959381
-0.296778666 0.514036017 0.868959387
-0.296778666 -0.514036017 0.868959387
new unit-cell volume = 274.0272 (a.u.)^3
new positions in cryst coord
As 0.271994460 0.271994451 0.271994451
As -0.271994460 -0.271994451 -0.271994451
new positions in cart coord (alat unit)
As 0.000000112 0.000000000 0.709056401
As -0.000000112 0.000000000 -0.709056401
Ekin = 0.00094111 Ry T = 438.0 K Etot = -25.49849698
new unit-cell volume = 274.02721 a.u.^3 ( 40.60664 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.593557723 -0.000000000 0.868959381
-0.296778666 0.514036017 0.868959387
-0.296778666 -0.514036017 0.868959387
ATOMIC_POSITIONS (crystal)
As 0.271994460 0.271994451 0.271994451
As -0.271994460 -0.271994451 -0.271994451
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.93449, renormalised to 10.00000
total cpu time spent up to now is 7.3 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.1
total cpu time spent up to now is 7.4 secs
k = 0.0000-0.0000 0.1439 band energies (ev):
-7.1000 1.7977 5.6456 5.6456 6.5651 10.0439 10.5933 10.5933
14.5718
k =-0.1404-0.2432 0.2398 band energies (ev):
-6.0769 -0.8320 4.0292 5.7194 8.0906 8.3421 9.0705 11.9282
13.9903
k = 0.2808 0.4863-0.0480 band energies (ev):
-4.5494 -3.1758 4.6258 4.7949 6.2762 9.3632 9.6833 10.4644
15.7099
k = 0.1404 0.2432 0.0480 band energies (ev):
-6.5216 0.2077 4.7704 5.3519 6.7464 9.4545 10.2925 11.5064
13.5148
k =-0.2808 0.0000 0.3357 band energies (ev):
-5.7033 -0.5972 3.0065 4.0788 5.3624 10.2577 11.9962 12.0864
13.7976
k = 0.1404 0.7295 0.0480 band energies (ev):
-4.1212 -2.5457 1.8989 2.8954 6.2340 9.9504 12.5608 13.7726
14.0702
k = 0.0000 0.4863 0.1439 band energies (ev):
-4.9790 -2.1711 2.8538 4.8186 6.1548 9.4456 11.2140 12.2523
13.7672
k = 0.5616-0.0000-0.2398 band energies (ev):
-4.4460 -1.8763 1.8949 3.5461 4.1734 9.8604 13.0087 14.3429
14.9795
k = 0.0000 0.0000 0.4316 band energies (ev):
-5.8955 -1.5324 5.8244 5.8244 7.0505 8.5245 8.5245 9.6518
15.7878
k = 0.4212 0.7295 0.1439 band energies (ev):
-4.8787 -2.0562 2.1574 4.6668 5.9769 10.0875 10.4328 13.2385
15.2915
the Fermi energy is 8.1533 ev
total energy = -25.49942959 Ry
Harris-Foulkes estimate = -25.46106847 Ry
estimated scf accuracy < 0.00001520 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.52E-07, avg # of iterations = 3.0
total cpu time spent up to now is 7.5 secs
k = 0.0000-0.0000 0.1439 band energies (ev):
-7.0909 1.8127 5.6588 5.6588 6.5711 10.0514 10.5976 10.5976
14.5478
k =-0.1404-0.2432 0.2398 band energies (ev):
-6.0660 -0.8189 4.0274 5.7350 8.0914 8.3458 9.0648 11.9343
13.9706
k = 0.2808 0.4863-0.0480 band energies (ev):
-4.5353 -3.1656 4.6218 4.8052 6.2732 9.3659 9.6783 10.4615
15.6848
k = 0.1404 0.2432 0.0480 band energies (ev):
-6.5122 0.2265 4.7796 5.3528 6.7483 9.4548 10.2953 11.5096
13.4903
k =-0.2808 0.0000 0.3357 band energies (ev):
-5.6904 -0.5844 3.0082 4.0842 5.3527 10.2517 12.0105 12.0955
13.7841
k = 0.1404 0.7295 0.0480 band energies (ev):
-4.1038 -2.5320 1.8919 2.8880 6.2352 9.9554 12.5521 13.7828
14.0677
k = 0.0000 0.4863 0.1439 band energies (ev):
-4.9672 -2.1550 2.8545 4.8091 6.1595 9.4400 11.2228 12.2571
13.7500
k = 0.5616-0.0000-0.2398 band energies (ev):
-4.4308 -1.8576 1.8818 3.5505 4.1675 9.8461 13.0181 14.3371
14.9966
k = 0.0000 0.0000 0.4316 band energies (ev):
-5.8805 -1.5329 5.8375 5.8375 7.0609 8.5216 8.5216 9.6449
15.7656
k = 0.4212 0.7295 0.1439 band energies (ev):
-4.8593 -2.0540 2.1543 4.6739 5.9708 10.0918 10.4439 13.2509
15.2670
the Fermi energy is 8.1541 ev
total energy = -25.49946014 Ry
Harris-Foulkes estimate = -25.49946654 Ry
estimated scf accuracy < 0.00001647 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.52E-07, avg # of iterations = 1.0
total cpu time spent up to now is 7.5 secs
k = 0.0000-0.0000 0.1439 band energies (ev):
-7.0948 1.8100 5.6543 5.6543 6.5684 10.0472 10.5942 10.5942
14.5480
k =-0.1404-0.2432 0.2398 band energies (ev):
-6.0702 -0.8223 4.0252 5.7295 8.0880 8.3444 9.0643 11.9311
13.9692
k = 0.2808 0.4863-0.0480 band energies (ev):
-4.5399 -3.1691 4.6203 4.8005 6.2714 9.3631 9.6776 10.4600
15.6846
k = 0.1404 0.2432 0.0480 band energies (ev):
-6.5161 0.2222 4.7754 5.3508 6.7465 9.4529 10.2909 11.5073
13.4903
k =-0.2808 0.0000 0.3357 band energies (ev):
-5.6949 -0.5872 3.0045 4.0806 5.3528 10.2481 12.0062 12.0921
13.7842
k = 0.1404 0.7295 0.0480 band energies (ev):
-4.1089 -2.5358 1.8899 2.8867 6.2335 9.9524 12.5493 13.7791
14.0660
k = 0.0000 0.4863 0.1439 band energies (ev):
-4.9714 -2.1593 2.8509 4.8090 6.1570 9.4387 11.2193 12.2534
13.7490
k = 0.5616-0.0000-0.2398 band energies (ev):
-4.4353 -1.8628 1.8819 3.5469 4.1666 9.8434 13.0152 14.3362
14.9929
k = 0.0000 0.0000 0.4316 band energies (ev):
-5.8856 -1.5334 5.8327 5.8327 7.0550 8.5198 8.5198 9.6457
15.7641
k = 0.4212 0.7295 0.1439 band energies (ev):
-4.8651 -2.0549 2.1514 4.6698 5.9695 10.0894 10.4400 13.2469
15.2668
the Fermi energy is 8.1506 ev
total energy = -25.49945989 Ry
Harris-Foulkes estimate = -25.49946105 Ry
estimated scf accuracy < 0.00000340 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.40E-08, avg # of iterations = 1.0
total cpu time spent up to now is 7.6 secs
k = 0.0000-0.0000 0.1439 band energies (ev):
-7.0967 1.8080 5.6522 5.6522 6.5668 10.0454 10.5926 10.5926
14.5478
k =-0.1404-0.2432 0.2398 band energies (ev):
-6.0721 -0.8243 4.0239 5.7273 8.0865 8.3429 9.0633 11.9295
13.9686
k = 0.2808 0.4863-0.0480 band energies (ev):
-4.5421 -3.1710 4.6192 4.7986 6.2702 9.3615 9.6766 10.4588
15.6844
k = 0.1404 0.2432 0.0480 band energies (ev):
-6.5180 0.2198 4.7736 5.3494 6.7451 9.4516 10.2893 11.5058
13.4900
k =-0.2808 0.0000 0.3357 band energies (ev):
-5.6970 -0.5892 3.0030 4.0789 5.3521 10.2470 12.0041 12.0902
13.7835
k = 0.1404 0.7295 0.0480 band energies (ev):
-4.1112 -2.5379 1.8889 2.8857 6.2321 9.9508 12.5483 13.7772
14.0647
k = 0.0000 0.4863 0.1439 band energies (ev):
-4.9734 -2.1615 2.8495 4.8082 6.1555 9.4377 11.2175 12.2517
13.7484
k = 0.5616-0.0000-0.2398 band energies (ev):
-4.4375 -1.8652 1.8812 3.5453 4.1656 9.8426 13.0134 14.3351
14.9907
k = 0.0000 0.0000 0.4316 band energies (ev):
-5.8878 -1.5346 5.8306 5.8306 7.0530 8.5186 8.5187 9.6448
15.7636
k = 0.4212 0.7295 0.1439 band energies (ev):
-4.8676 -2.0562 2.1501 4.6681 5.9685 10.0879 10.4380 13.2449
15.2666
the Fermi energy is 8.1492 ev
total energy = -25.49945947 Ry
Harris-Foulkes estimate = -25.49946003 Ry
estimated scf accuracy < 0.00000095 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.49E-09, avg # of iterations = 2.7
total cpu time spent up to now is 7.6 secs
End of self-consistent calculation
k = 0.0000-0.0000 0.1439 ( 531 PWs) bands (ev):
-7.0989 1.8057 5.6498 5.6498 6.5650 10.0433 10.5907 10.5907
14.5476
k =-0.1404-0.2432 0.2398 ( 522 PWs) bands (ev):
-6.0745 -0.8265 4.0225 5.7245 8.0847 8.3414 9.0623 11.9275
13.9679
k = 0.2808 0.4863-0.0480 ( 520 PWs) bands (ev):
-4.5446 -3.1732 4.6180 4.7962 6.2689 9.3598 9.6756 10.4575
15.6841
k = 0.1404 0.2432 0.0480 ( 525 PWs) bands (ev):
-6.5202 0.2171 4.7713 5.3480 6.7436 9.4501 10.2873 11.5041
13.4898
k =-0.2808 0.0000 0.3357 ( 519 PWs) bands (ev):
-5.6995 -0.5914 3.0011 4.0769 5.3514 10.2454 12.0016 12.0881
13.7829
k = 0.1404 0.7295 0.0480 ( 510 PWs) bands (ev):
-4.1140 -2.5402 1.8876 2.8847 6.2306 9.9489 12.5469 13.7749
14.0633
k = 0.0000 0.4863 0.1439 ( 521 PWs) bands (ev):
-4.9757 -2.1641 2.8477 4.8075 6.1537 9.4365 11.2153 12.2497
13.7477
k = 0.5616-0.0000-0.2398 ( 510 PWs) bands (ev):
-4.4401 -1.8680 1.8807 3.5434 4.1645 9.8415 13.0114 14.3340
14.9881
k = 0.0000 0.0000 0.4316 ( 522 PWs) bands (ev):
-5.8905 -1.5358 5.8281 5.8281 7.0503 8.5173 8.5173 9.6441
15.7630
k = 0.4212 0.7295 0.1439 ( 520 PWs) bands (ev):
-4.8706 -2.0576 2.1486 4.6659 5.9674 10.0862 10.4357 13.2425
15.2663
the Fermi energy is 8.1474 ev
! total energy = -25.49945971 Ry
Harris-Foulkes estimate = -25.49945973 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 -0.00000000 0.00072369
atom 2 type 1 force = -0.00000000 0.00000000 -0.00072369
Total force = 0.001023 Total SCF correction = 0.000137
SCF correction compared to forces is large: reduce conv_thr to get better values
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 1.09
0.00000429 0.00000000 -0.00000000 0.63 0.00 -0.00
-0.00000000 0.00000429 -0.00000000 -0.00 0.63 -0.00
-0.00000000 -0.00000000 0.00001371 -0.00 -0.00 2.02
Entering Dynamics; it = 14 time = 0.09438 pico-seconds
new lattice vectors (alat unit) :
0.593651357 -0.000000000 0.870216702
-0.296825483 0.514117107 0.870216707
-0.296825483 -0.514117107 0.870216707
new unit-cell volume = 274.5103 (a.u.)^3
new positions in cryst coord
As 0.272035264 0.272035254 0.272035254
As -0.272035264 -0.272035254 -0.272035254
new positions in cart coord (alat unit)
As 0.000000112 0.000000000 0.710188876
As -0.000000112 0.000000000 -0.710188876
Ekin = 0.00027106 Ry T = 405.0 K Etot = -25.49918865
new unit-cell volume = 274.51030 a.u.^3 ( 40.67823 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.593651357 -0.000000000 0.870216702
-0.296825483 0.514117107 0.870216707
-0.296825483 -0.514117107 0.870216707
ATOMIC_POSITIONS (crystal)
As 0.272035264 0.272035254 0.272035254
As -0.272035264 -0.272035254 -0.272035254
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.01760, renormalised to 10.00000
total cpu time spent up to now is 7.9 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.49E-08, avg # of iterations = 2.0
total cpu time spent up to now is 8.0 secs
k = 0.0000 0.0000 0.1436 band energies (ev):
-7.1087 1.7761 5.6353 5.6353 6.5373 10.0142 10.5646 10.5646
14.5258
k =-0.1404-0.2431 0.2394 band energies (ev):
-6.0859 -0.8439 3.9983 5.7049 8.0630 8.3138 9.0442 11.8948
13.9415
k = 0.2807 0.4863-0.0479 band energies (ev):
-4.5569 -3.1866 4.5918 4.7784 6.2471 9.3298 9.6534 10.4192
15.6393
k = 0.1404 0.2431 0.0479 band energies (ev):
-6.5299 0.1971 4.7566 5.3221 6.7153 9.4208 10.2575 11.4747
13.4597
k =-0.2807 0.0000 0.3352 band energies (ev):
-5.7126 -0.6131 2.9828 4.0651 5.3328 10.2202 11.9750 12.0624
13.7580
k = 0.1404 0.7294 0.0479 band energies (ev):
-4.1296 -2.5548 1.8738 2.8655 6.2068 9.9265 12.5210 13.7399
14.0297
k = 0.0000 0.4863 0.1436 band energies (ev):
-4.9872 -2.1797 2.8305 4.7875 6.1237 9.4073 11.1856 12.2212
13.7185
k = 0.5615-0.0000-0.2394 band energies (ev):
-4.4538 -1.8869 1.8647 3.5314 4.1438 9.8125 12.9794 14.3030
14.9497
k = 0.0000 0.0000 0.4309 band energies (ev):
-5.9057 -1.5555 5.8134 5.8134 7.0309 8.5009 8.5009 9.6213
15.7260
k = 0.4211 0.7294 0.1436 band energies (ev):
-4.8882 -2.0737 2.1345 4.6518 5.9500 10.0669 10.4108 13.2145
15.2327
the Fermi energy is 8.1256 ev
total energy = -25.49946121 Ry
Harris-Foulkes estimate = -25.50976480 Ry
estimated scf accuracy < 0.00000127 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.27E-08, avg # of iterations = 3.0
total cpu time spent up to now is 8.1 secs
k = 0.0000 0.0000 0.1436 band energies (ev):
-7.1113 1.7723 5.6315 5.6315 6.5357 10.0118 10.5633 10.5633
14.5323
k =-0.1404-0.2431 0.2394 band energies (ev):
-6.0891 -0.8474 3.9987 5.7003 8.0625 8.3131 9.0460 11.8931
13.9467
k = 0.2807 0.4863-0.0479 band energies (ev):
-4.5609 -3.1894 4.5930 4.7753 6.2480 9.3290 9.6550 10.4201
15.6462
k = 0.1404 0.2431 0.0479 band energies (ev):
-6.5326 0.1920 4.7539 5.3219 6.7149 9.4208 10.2563 11.4739
13.4663
k =-0.2807 0.0000 0.3352 band energies (ev):
-5.7164 -0.6163 2.9821 4.0635 5.3358 10.2215 11.9710 12.0598
13.7620
k = 0.1404 0.7294 0.0479 band energies (ev):
-4.1345 -2.5586 1.8756 2.8675 6.2066 9.9250 12.5230 13.7370
14.0305
k = 0.0000 0.4863 0.1436 band energies (ev):
-4.9906 -2.1842 2.8300 4.7904 6.1225 9.4090 11.1831 12.2197
13.7231
k = 0.5615-0.0000-0.2394 band energies (ev):
-4.4581 -1.8922 1.8685 3.5300 4.1455 9.8160 12.9769 14.3048
14.9452
k = 0.0000 0.0000 0.4309 band energies (ev):
-5.9101 -1.5550 5.8096 5.8096 7.0275 8.5017 8.5017 9.6237
15.7317
k = 0.4211 0.7294 0.1436 band energies (ev):
-4.8938 -2.0739 2.1351 4.6496 5.9518 10.0658 10.4076 13.2110
15.2393
the Fermi energy is 8.1251 ev
total energy = -25.49946359 Ry
Harris-Foulkes estimate = -25.49946413 Ry
estimated scf accuracy < 0.00000137 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.27E-08, avg # of iterations = 1.0
total cpu time spent up to now is 8.1 secs
k = 0.0000 0.0000 0.1436 band energies (ev):
-7.1102 1.7730 5.6328 5.6328 6.5365 10.0131 10.5643 10.5643
14.5323
k =-0.1404-0.2431 0.2394 band energies (ev):
-6.0879 -0.8465 3.9993 5.7019 8.0635 8.3134 9.0462 11.8940
13.9471
k = 0.2807 0.4863-0.0479 band energies (ev):
-4.5596 -3.1885 4.5934 4.7767 6.2485 9.3298 9.6552 10.4205
15.6462
k = 0.1404 0.2431 0.0479 band energies (ev):
-6.5315 0.1932 4.7551 5.3224 6.7154 9.4213 10.2576 11.4745
13.4663
k =-0.2807 0.0000 0.3352 band energies (ev):
-5.7151 -0.6156 2.9832 4.0645 5.3357 10.2225 11.9722 12.0608
13.7619
k = 0.1404 0.7294 0.0479 band energies (ev):
-4.1331 -2.5575 1.8761 2.8679 6.2071 9.9259 12.5238 13.7381
14.0309
k = 0.0000 0.4863 0.1436 band energies (ev):
-4.9894 -2.1830 2.8311 4.7904 6.1231 9.4093 11.1841 12.2207
13.7234
k = 0.5615-0.0000-0.2394 band energies (ev):
-4.4568 -1.8907 1.8684 3.5310 4.1458 9.8168 12.9777 14.3050
14.9462
k = 0.0000 0.0000 0.4309 band energies (ev):
-5.9086 -1.5549 5.8110 5.8110 7.0292 8.5022 8.5022 9.6234
15.7322
k = 0.4211 0.7294 0.1436 band energies (ev):
-4.8921 -2.0737 2.1359 4.6508 5.9521 10.0664 10.4087 13.2121
15.2393
the Fermi energy is 8.1261 ev
total energy = -25.49946358 Ry
Harris-Foulkes estimate = -25.49946367 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.69E-09, avg # of iterations = 1.0
total cpu time spent up to now is 8.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1436 ( 531 PWs) bands (ev):
-7.1098 1.7735 5.6333 5.6333 6.5369 10.0135 10.5647 10.5647
14.5323
k =-0.1404-0.2431 0.2394 ( 522 PWs) bands (ev):
-6.0874 -0.8460 3.9996 5.7025 8.0639 8.3138 9.0464 11.8944
13.9472
k = 0.2807 0.4863-0.0479 ( 520 PWs) bands (ev):
-4.5590 -3.1880 4.5937 4.7772 6.2487 9.3302 9.6554 10.4208
15.6462
k = 0.1404 0.2431 0.0479 ( 525 PWs) bands (ev):
-6.5310 0.1938 4.7556 5.3228 6.7157 9.4217 10.2580 11.4749
13.4664
k =-0.2807 0.0000 0.3352 ( 519 PWs) bands (ev):
-5.7145 -0.6151 2.9835 4.0649 5.3358 10.2228 11.9727 12.0612
13.7620
k = 0.1404 0.7294 0.0479 ( 510 PWs) bands (ev):
-4.1325 -2.5570 1.8764 2.8681 6.2074 9.9263 12.5241 13.7386
14.0312
k = 0.0000 0.4863 0.1436 ( 521 PWs) bands (ev):
-4.9889 -2.1824 2.8314 4.7906 6.1235 9.4095 11.1846 12.2212
13.7235
k = 0.5615-0.0000-0.2394 ( 510 PWs) bands (ev):
-4.4562 -1.8901 1.8686 3.5314 4.1460 9.8170 12.9782 14.3053
14.9467
k = 0.0000 0.0000 0.4309 ( 522 PWs) bands (ev):
-5.9081 -1.5546 5.8115 5.8115 7.0297 8.5024 8.5024 9.6236
15.7323
k = 0.4211 0.7294 0.1436 ( 520 PWs) bands (ev):
-4.8915 -2.0734 2.1362 4.6512 5.9524 10.0668 10.4092 13.2126
15.2394
the Fermi energy is 8.1265 ev
! total energy = -25.49946354 Ry
Harris-Foulkes estimate = -25.49946359 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00095875
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00095875
Total force = 0.001356 Total SCF correction = 0.000212
SCF correction compared to forces is large: reduce conv_thr to get better values
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 0.02
-0.00000115 -0.00000000 0.00000000 -0.17 -0.00 0.00
0.00000000 -0.00000115 -0.00000000 0.00 -0.17 -0.00
0.00000000 0.00000000 0.00000267 0.00 0.00 0.39
Entering Dynamics; it = 15 time = 0.10164 pico-seconds
new lattice vectors (alat unit) :
0.593642561 -0.000000000 0.870246727
-0.296821085 0.514109489 0.870246733
-0.296821085 -0.514109489 0.870246733
new unit-cell volume = 274.5116 (a.u.)^3
new positions in cryst coord
As 0.272093332 0.272093322 0.272093322
As -0.272093332 -0.272093322 -0.272093322
new positions in cart coord (alat unit)
As 0.000000112 0.000000000 0.710364981
As -0.000000112 0.000000000 -0.710364981
Ekin = 0.00000242 Ry T = 376.1 K Etot = -25.49946111
new unit-cell volume = 274.51163 a.u.^3 ( 40.67843 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.593642561 -0.000000000 0.870246727
-0.296821085 0.514109489 0.870246733
-0.296821085 -0.514109489 0.870246733
ATOMIC_POSITIONS (crystal)
As 0.272093332 0.272093322 0.272093322
As -0.272093332 -0.272093322 -0.272093322
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.00005, renormalised to 10.00000
total cpu time spent up to now is 8.3 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.28E-09, avg # of iterations = 3.2
total cpu time spent up to now is 8.4 secs
k = 0.0000-0.0000 0.1436 band energies (ev):
-7.1105 1.7755 5.6321 5.6321 6.5385 10.0100 10.5644 10.5644
14.5341
k =-0.1404-0.2431 0.2394 band energies (ev):
-6.0883 -0.8450 3.9993 5.6991 8.0641 8.3146 9.0508 11.8959
13.9459
k = 0.2808 0.4863-0.0479 band energies (ev):
-4.5600 -3.1877 4.5937 4.7746 6.2498 9.3294 9.6595 10.4237
15.6472
k = 0.1404 0.2431 0.0479 band energies (ev):
-6.5316 0.1940 4.7541 5.3236 6.7152 9.4254 10.2549 11.4770
13.4688
k =-0.2808-0.0000 0.3352 band energies (ev):
-5.7157 -0.6134 2.9818 4.0640 5.3390 10.2194 11.9735 12.0620
13.7664
k = 0.1404 0.7294 0.0479 band energies (ev):
-4.1339 -2.5567 1.8762 2.8687 6.2080 9.9282 12.5227 13.7384
14.0336
k = 0.0000 0.4863 0.1436 band energies (ev):
-4.9895 -2.1827 2.8298 4.7926 6.1226 9.4134 11.1860 12.2200
13.7240
k = 0.5615 0.0000-0.2394 band energies (ev):
-4.4570 -1.8914 1.8708 3.5304 4.1478 9.8135 12.9805 14.3102
14.9491
k = 0.0000 0.0000 0.4309 band energies (ev):
-5.9100 -1.5513 5.8094 5.8094 7.0281 8.5044 8.5044 9.6257
15.7318
k = 0.4211 0.7294 0.1436 band energies (ev):
-4.8940 -2.0700 2.1351 4.6496 5.9540 10.0691 10.4083 13.2118
15.2411
the Fermi energy is 8.1268 ev
total energy = -25.49946518 Ry
Harris-Foulkes estimate = -25.49949373 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.06E-09, avg # of iterations = 2.0
total cpu time spent up to now is 8.5 secs
End of self-consistent calculation
k = 0.0000-0.0000 0.1436 ( 531 PWs) bands (ev):
-7.1108 1.7757 5.6317 5.6317 6.5384 10.0096 10.5641 10.5641
14.5342
k =-0.1404-0.2431 0.2394 ( 522 PWs) bands (ev):
-6.0886 -0.8450 3.9993 5.6985 8.0637 8.3150 9.0512 11.8957
13.9457
k = 0.2808 0.4863-0.0479 ( 520 PWs) bands (ev):
-4.5604 -3.1879 4.5938 4.7741 6.2499 9.3292 9.6598 10.4239
15.6473
k = 0.1404 0.2431 0.0479 ( 525 PWs) bands (ev):
-6.5319 0.1938 4.7537 5.3237 6.7154 9.4255 10.2543 11.4771
13.4689
k =-0.2808-0.0000 0.3352 ( 519 PWs) bands (ev):
-5.7161 -0.6133 2.9814 4.0637 5.3394 10.2189 11.9732 12.0619
13.7668
k = 0.1404 0.7294 0.0479 ( 510 PWs) bands (ev):
-4.1343 -2.5568 1.8761 2.8688 6.2082 9.9280 12.5223 13.7382
14.0337
k = 0.0000 0.4863 0.1436 ( 521 PWs) bands (ev):
-4.9898 -2.1830 2.8294 4.7930 6.1226 9.4136 11.1858 12.2196
13.7240
k = 0.5615 0.0000-0.2394 ( 510 PWs) bands (ev):
-4.4573 -1.8919 1.8712 3.5301 4.1480 9.8131 12.9805 14.3105
14.9490
k = 0.0000 0.0000 0.4309 ( 522 PWs) bands (ev):
-5.9105 -1.5508 5.8090 5.8090 7.0272 8.5044 8.5044 9.6264
15.7316
k = 0.4211 0.7294 0.1436 ( 520 PWs) bands (ev):
-4.8947 -2.0696 2.1348 4.6493 5.9542 10.0691 10.4080 13.2115
15.2412
the Fermi energy is 8.1264 ev
! total energy = -25.49946520 Ry
Harris-Foulkes estimate = -25.49946522 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 -0.00000000 0.00060429
atom 2 type 1 force = -0.00000000 0.00000000 -0.00060429
Total force = 0.000855 Total SCF correction = 0.000141
SCF correction compared to forces is large: reduce conv_thr to get better values
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 0.08
-0.00000056 -0.00000000 0.00000000 -0.08 -0.00 0.00
0.00000000 -0.00000056 -0.00000000 0.00 -0.08 -0.00
0.00000000 -0.00000000 0.00000270 0.00 -0.00 0.40
Entering Dynamics; it = 16 time = 0.10890 pico-seconds
new lattice vectors (alat unit) :
0.593629490 -0.000000000 0.870307232
-0.296814550 0.514098170 0.870307238
-0.296814550 -0.514098170 0.870307238
new unit-cell volume = 274.5186 (a.u.)^3
new positions in cryst coord
As 0.272162275 0.272162266 0.272162266
As -0.272162275 -0.272162266 -0.272162266
new positions in cart coord (alat unit)
As 0.000000112 0.000000000 0.710594376
As -0.000000112 0.000000000 -0.710594376
Ekin = 0.00000427 Ry T = 351.1 K Etot = -25.49946093
new unit-cell volume = 274.51863 a.u.^3 ( 40.67946 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.593629490 -0.000000000 0.870307232
-0.296814550 0.514098170 0.870307238
-0.296814550 -0.514098170 0.870307238
ATOMIC_POSITIONS (crystal)
As 0.272162275 0.272162266 0.272162266
As -0.272162275 -0.272162266 -0.272162266
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.00025, renormalised to 10.00000
total cpu time spent up to now is 8.7 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.6
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.93E-09, avg # of iterations = 3.6
total cpu time spent up to now is 8.8 secs
End of self-consistent calculation
k = 0.0000-0.0000 0.1436 ( 531 PWs) bands (ev):
-7.1126 1.7767 5.6292 5.6292 6.5393 10.0043 10.5628 10.5628
14.5361
k =-0.1404-0.2431 0.2394 ( 522 PWs) bands (ev):
-6.0907 -0.8449 3.9979 5.6934 8.0632 8.3150 9.0559 11.8963
13.9436
k = 0.2808 0.4863-0.0479 ( 520 PWs) bands (ev):
-4.5627 -3.1885 4.5930 4.7700 6.2504 9.3273 9.6640 10.4261
15.6477
k = 0.1404 0.2431 0.0479 ( 525 PWs) bands (ev):
-6.5336 0.1927 4.7511 5.3237 6.7138 9.4290 10.2495 11.4786
13.4713
k =-0.2808-0.0000 0.3351 ( 519 PWs) bands (ev):
-5.7186 -0.6125 2.9784 4.0618 5.3426 10.2141 11.9730 12.0617
13.7714
k = 0.1404 0.7294 0.0479 ( 510 PWs) bands (ev):
-4.1372 -2.5576 1.8753 2.8688 6.2080 9.9293 12.5199 13.7367
14.0355
k = 0.0000 0.4863 0.1436 ( 521 PWs) bands (ev):
-4.9915 -2.1844 2.8266 4.7947 6.1204 9.4173 11.1863 12.2171
13.7239
k = 0.5615 0.0000-0.2394 ( 510 PWs) bands (ev):
-4.4593 -1.8947 1.8733 3.5280 4.1494 9.8082 12.9821 14.3155
14.9503
k = 0.0000 0.0000 0.4309 ( 522 PWs) bands (ev):
-5.9140 -1.5478 5.8055 5.8055 7.0242 8.5061 8.5061 9.6283
15.7304
k = 0.4211 0.7294 0.1436 ( 520 PWs) bands (ev):
-4.8990 -2.0664 2.1328 4.6465 5.9556 10.0710 10.4058 13.2094
15.2427
the Fermi energy is 8.1258 ev
! total energy = -25.49946630 Ry
Harris-Foulkes estimate = -25.49961545 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 -0.00000000 0.00023942
atom 2 type 1 force = -0.00000000 0.00000000 -0.00023942
Total force = 0.000339 Total SCF correction = 0.000301
SCF correction compared to forces is large: reduce conv_thr to get better values
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 0.34
0.00000180 0.00000000 -0.00000000 0.26 0.00 -0.00
0.00000000 0.00000180 -0.00000000 0.00 0.26 -0.00
-0.00000000 -0.00000000 0.00000337 -0.00 -0.00 0.50
Entering Dynamics; it = 17 time = 0.11616 pico-seconds
new lattice vectors (alat unit) :
0.593639454 -0.000000000 0.870405845
-0.296819532 0.514106798 0.870405850
-0.296819532 -0.514106798 0.870405850
new unit-cell volume = 274.5590 (a.u.)^3
new positions in cryst coord
As 0.272235517 0.272235507 0.272235507
As -0.272235517 -0.272235507 -0.272235507
new positions in cart coord (alat unit)
As 0.000000112 0.000000000 0.710866141
As -0.000000112 0.000000000 -0.710866141
Ekin = 0.00000539 Ry T = 329.1 K Etot = -25.49946091
new unit-cell volume = 274.55895 a.u.^3 ( 40.68544 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.593639454 -0.000000000 0.870405845
-0.296819532 0.514106798 0.870405850
-0.296819532 -0.514106798 0.870405850
ATOMIC_POSITIONS (crystal)
As 0.272235517 0.272235507 0.272235507
As -0.272235517 -0.272235507 -0.272235507
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.00147, renormalised to 10.00000
total cpu time spent up to now is 9.0 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.9
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.24E-10, avg # of iterations = 4.0
total cpu time spent up to now is 9.1 secs
End of self-consistent calculation
k = 0.0000-0.0000 0.1436 ( 531 PWs) bands (ev):
-7.1154 1.7766 5.6249 5.6249 6.5386 9.9963 10.5594 10.5594
14.5365
k =-0.1404-0.2431 0.2394 ( 522 PWs) bands (ev):
-6.0940 -0.8459 3.9954 5.6858 8.0603 8.3140 9.0599 11.8948
13.9393
k = 0.2808 0.4863-0.0479 ( 520 PWs) bands (ev):
-4.5664 -3.1902 4.5911 4.7638 6.2495 9.3232 9.6674 10.4271
15.6461
k = 0.1404 0.2431 0.0479 ( 525 PWs) bands (ev):
-6.5362 0.1901 4.7466 5.3226 6.7110 9.4311 10.2417 11.4785
13.4721
k =-0.2808 0.0000 0.3351 ( 519 PWs) bands (ev):
-5.7224 -0.6125 2.9736 4.0583 5.3454 10.2064 11.9703 12.0595
13.7749
k = 0.1404 0.7294 0.0479 ( 510 PWs) bands (ev):
-4.1417 -2.5595 1.8734 2.8679 6.2068 9.9288 12.5149 13.7327
14.0356
k = 0.0000 0.4863 0.1436 ( 521 PWs) bands (ev):
-4.9945 -2.1873 2.8220 4.7961 6.1168 9.4199 11.1847 12.2121
13.7219
k = 0.5615 0.0000-0.2394 ( 510 PWs) bands (ev):
-4.4627 -1.8995 1.8753 3.5244 4.1502 9.8007 12.9819 14.3191
14.9494
k = 0.0000 0.0000 0.4308 ( 522 PWs) bands (ev):
-5.9190 -1.5446 5.7999 5.7999 7.0178 8.5064 8.5064 9.6297
15.7264
k = 0.4211 0.7294 0.1436 ( 520 PWs) bands (ev):
-4.9053 -2.0632 2.1293 4.6419 5.9558 10.0715 10.4012 13.2047
15.2423
the Fermi energy is 8.1229 ev
! total energy = -25.49946664 Ry
Harris-Foulkes estimate = -25.50032528 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00013850
atom 2 type 1 force = 0.00000000 0.00000000 0.00013850
Total force = 0.000196 Total SCF correction = 0.000035
SCF correction compared to forces is large: reduce conv_thr to get better values
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 0.43
0.00000206 0.00000000 -0.00000000 0.30 0.00 -0.00
0.00000000 0.00000206 -0.00000000 0.00 0.30 -0.00
-0.00000000 0.00000000 0.00000465 -0.00 0.00 0.68
Entering Dynamics; it = 18 time = 0.12342 pico-seconds
new lattice vectors (alat unit) :
0.593655189 -0.000000000 0.870556870
-0.296827399 0.514120425 0.870556876
-0.296827399 -0.514120425 0.870556876
new unit-cell volume = 274.6211 (a.u.)^3
new positions in cryst coord
As 0.272233124 0.272233115 0.272233115
As -0.272233124 -0.272233115 -0.272233115
new positions in cart coord (alat unit)
As 0.000000112 0.000000000 0.710983236
As -0.000000112 0.000000000 -0.710983236
Ekin = 0.00000565 Ry T = 309.8 K Etot = -25.49946099
new unit-cell volume = 274.62115 a.u.^3 ( 40.69466 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.593655189 -0.000000000 0.870556870
-0.296827399 0.514120425 0.870556876
-0.296827399 -0.514120425 0.870556876
ATOMIC_POSITIONS (crystal)
As 0.272233124 0.272233115 0.272233115
As -0.272233124 -0.272233115 -0.272233115
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.00226, renormalised to 10.00000
total cpu time spent up to now is 9.3 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.11E-10, avg # of iterations = 3.4
total cpu time spent up to now is 9.5 secs
End of self-consistent calculation
k = 0.0000-0.0000 0.1436 ( 531 PWs) bands (ev):
-7.1164 1.7725 5.6233 5.6233 6.5349 9.9933 10.5563 10.5563
14.5339
k =-0.1404-0.2431 0.2393 ( 522 PWs) bands (ev):
-6.0951 -0.8483 3.9926 5.6839 8.0577 8.3103 9.0571 11.8906
13.9366
k = 0.2807 0.4863-0.0479 ( 520 PWs) bands (ev):
-4.5677 -3.1919 4.5880 4.7621 6.2468 9.3197 9.6642 10.4220
15.6409
k = 0.1404 0.2431 0.0479 ( 525 PWs) bands (ev):
-6.5372 0.1874 4.7451 5.3194 6.7076 9.4270 10.2387 11.4746
13.4684
k =-0.2807-0.0000 0.3350 ( 519 PWs) bands (ev):
-5.7238 -0.6156 2.9718 4.0571 5.3427 10.2041 11.9667 12.0562
13.7713
k = 0.1404 0.7294 0.0479 ( 510 PWs) bands (ev):
-4.1434 -2.5614 1.8720 2.8657 6.2038 9.9258 12.5122 13.7284
14.0312
k = 0.0000 0.4863 0.1436 ( 521 PWs) bands (ev):
-4.9958 -2.1892 2.8203 4.7934 6.1132 9.4159 11.1808 12.2088
13.7185
k = 0.5615 0.0000-0.2393 ( 510 PWs) bands (ev):
-4.4643 -1.9016 1.8731 3.5232 4.1475 9.7981 12.9775 14.3146
14.9441
k = 0.0000-0.0000 0.4308 ( 522 PWs) bands (ev):
-5.9205 -1.5476 5.7985 5.7985 7.0158 8.5042 8.5042 9.6263
15.7223
k = 0.4211 0.7294 0.1436 ( 520 PWs) bands (ev):
-4.9071 -2.0658 2.1280 4.6405 5.9535 10.0688 10.3982 13.2013
15.2383
the Fermi energy is 8.1204 ev
! total energy = -25.49946688 Ry
Harris-Foulkes estimate = -25.50079080 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.00006814
atom 2 type 1 force = 0.00000000 -0.00000000 0.00006814
Total force = 0.000096 Total SCF correction = 0.000195
SCF correction compared to forces is large: reduce conv_thr to get better values
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 0.10
0.00000034 -0.00000000 -0.00000000 0.05 -0.00 -0.00
-0.00000000 0.00000034 -0.00000000 -0.00 0.05 -0.00
-0.00000000 -0.00000000 0.00000134 -0.00 -0.00 0.20
Wentzcovitch Damped Cell Dynamics Minimization:
convergence achieved, Efinal= -25.49946688
------------------------------------------------------------------------
Final estimate of lattice vectors (input alat units)
0.593655189 -0.000000000 0.870556870
-0.296827399 0.514120425 0.870556876
-0.296827399 -0.514120425 0.870556876
final unit-cell volume = 274.6211 (a.u.)^3
input alat = 7.0103 (a.u.)
Begin final coordinates
new unit-cell volume = 274.62115 a.u.^3 ( 40.69466 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.593655189 -0.000000000 0.870556870
-0.296827399 0.514120425 0.870556876
-0.296827399 -0.514120425 0.870556876
ATOMIC_POSITIONS (crystal)
As 0.272233124 0.272233115 0.272233115
As -0.272233124 -0.272233115 -0.272233115
End final coordinates
Writing output data file pwscf.save
init_run : 0.12s CPU 0.15s WALL ( 1 calls)
electrons : 5.80s CPU 5.90s WALL ( 19 calls)
update_pot : 1.09s CPU 1.11s WALL ( 18 calls)
forces : 0.45s CPU 0.45s WALL ( 19 calls)
stress : 0.94s CPU 0.94s WALL ( 19 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 4.94s CPU 5.00s WALL ( 96 calls)
sum_band : 0.73s CPU 0.76s WALL ( 96 calls)
v_of_rho : 0.07s CPU 0.08s WALL ( 109 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 96 calls)
Called by c_bands:
init_us_2 : 0.07s CPU 0.12s WALL ( 2310 calls)
cegterg : 4.84s CPU 4.91s WALL ( 960 calls)
Called by sum_band:
Called by *egterg:
h_psi : 3.79s CPU 3.77s WALL ( 3133 calls)
g_psi : 0.01s CPU 0.02s WALL ( 2163 calls)
cdiaghg : 0.39s CPU 0.42s WALL ( 2883 calls)
Called by h_psi:
h_psi:pot : 3.77s CPU 3.76s WALL ( 3133 calls)
h_psi:calbec : 0.12s CPU 0.10s WALL ( 3133 calls)
vloc_psi : 3.54s CPU 3.57s WALL ( 3133 calls)
add_vuspsi : 0.10s CPU 0.08s WALL ( 3133 calls)
General routines
calbec : 0.14s CPU 0.13s WALL ( 4083 calls)
fft : 0.05s CPU 0.07s WALL ( 542 calls)
fftw : 3.82s CPU 3.88s WALL ( 55066 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
Parallel routines
fft_scatter : 0.55s CPU 0.57s WALL ( 55608 calls)
PWSCF : 9.42s CPU 9.61s WALL
This run was terminated on: 16: 4:18 9Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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