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Program PWSCF v.6.0 (svn rev. 13188M) starts on 9Dec2016 at 16: 4:18
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 0.1 secs
per-process dynamical memory: 5.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.54E-04, avg # of iterations = 1.3
total cpu time spent up to now is 0.2 secs
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 0.3 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 0.3 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 0.4 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 0.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1535 ( 531 PWs) bands (ev):
-6.9960 4.5198 5.9668 5.9668 8.4358 11.0403 11.7602 11.7603
16.5646
k =-0.1436-0.2488 0.2558 ( 522 PWs) bands (ev):
-5.9250 0.3918 5.3512 5.6502 9.2996 10.5304 11.7007 13.5632
15.7167
k = 0.2873 0.4976-0.0512 ( 520 PWs) bands (ev):
-4.3490 -2.4704 4.7884 6.1554 7.8796 10.8149 12.5850 13.8262
17.7262
k = 0.1436 0.2488 0.0512 ( 525 PWs) bands (ev):
-6.3695 1.3043 4.9860 7.1721 8.5435 10.8048 12.4703 13.9613
15.3510
k =-0.2873 0.0000 0.3581 ( 519 PWs) bands (ev):
-5.5427 1.1265 3.5658 4.2978 7.5160 10.4216 13.7076 13.7747
16.9047
k = 0.1436 0.7464 0.0512 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3271 4.2466 8.0539 11.6204 13.3234 15.7203
17.3490
k = 0.0000 0.4976 0.1535 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6926 7.7778 12.3034 13.0675 13.4305
16.0962
k = 0.5746 0.0000-0.2558 ( 510 PWs) bands (ev):
-4.0542 -1.5061 3.7085 3.7297 6.0243 10.0592 15.9113 17.7151
18.4776
k = 0.0000 0.0000 0.4604 ( 522 PWs) bands (ev):
-5.8586 0.8362 5.8840 5.8840 7.4111 10.0628 10.0628 12.1193
17.3945
k = 0.4309 0.7464 0.1535 ( 520 PWs) bands (ev):
-4.8493 -0.0497 2.4337 4.7831 7.5089 11.6828 12.0643 14.4760
17.7702
the Fermi energy is 9.7636 ev
! total energy = -25.44016740 Ry
Harris-Foulkes estimate = -25.44016741 Ry
estimated scf accuracy < 0.00000002 Ry
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) :
0.570824819 -0.000000000 0.795698030
-0.285412225 0.494348748 0.795698032
-0.285412225 -0.494348748 0.795698032
new unit-cell volume = 232.0717 (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 0.000000107 0.000000000 0.688401148
As -0.000000107 0.000000000 -0.688401148
Ekin = 0.00000000 Ry T = 0.0 K Etot = -24.60616999
new unit-cell volume = 232.07175 a.u.^3 ( 34.38948 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.570824819 -0.000000000 0.795698030
-0.285412225 0.494348748 0.795698032
-0.285412225 -0.494348748 0.795698032
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 9.42698, renormalised to 10.00000
total cpu time spent up to now is 0.6 secs
per-process dynamical memory: 5.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
total cpu time spent up to now is 0.7 secs
k = 0.0000 0.0000 0.1571 band energies (ev):
-6.6557 5.5285 6.6402 6.6402 9.4210 12.0609 12.7038 12.7038
17.5231
k =-0.1460-0.2529 0.2618 band energies (ev):
-5.5325 1.0317 6.1149 6.3540 10.2916 11.5498 12.5318 14.6234
16.8122
k = 0.2920 0.5057-0.0524 band energies (ev):
-3.8917 -1.9559 5.4520 6.9295 8.7841 11.8906 13.4424 14.9085
18.9510
k = 0.1460 0.2529 0.0524 band energies (ev):
-6.0107 2.0290 5.6298 8.0782 9.3945 11.8372 13.5273 14.9819
16.4534
k =-0.2920 0.0000 0.3666 band energies (ev):
-5.1170 1.8754 4.2085 4.8897 8.2876 11.3818 14.7639 14.8371
17.9804
k = 0.1460 0.7586 0.0524 band energies (ev):
-3.3226 -1.2472 2.8708 4.9167 8.8919 12.6019 14.3192 16.8805
18.5095
k = 0.0000 0.5057 0.1571 band energies (ev):
-4.2795 -0.8789 3.6019 7.4643 8.6526 13.2927 14.1679 14.4688
17.1778
k = 0.5840 0.0000-0.2618 band energies (ev):
-3.5616 -0.9080 4.2836 4.3923 6.7503 11.0212 16.9882 18.9471
19.6791
k = 0.0000 0.0000 0.4713 band energies (ev):
-5.4237 1.4627 6.5532 6.5532 8.4547 10.8647 10.8647 13.1786
18.6554
k = 0.4380 0.7586 0.1571 band energies (ev):
-4.3551 0.5760 2.9882 5.4131 8.3311 12.7614 12.9277 15.6085
18.9035
the Fermi energy is 10.3543 ev
total energy = -25.42247573 Ry
Harris-Foulkes estimate = -25.06269310 Ry
estimated scf accuracy < 0.00179367 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.79E-05, avg # of iterations = 3.1
total cpu time spent up to now is 0.8 secs
k = 0.0000 0.0000 0.1571 band energies (ev):
-6.5675 5.5396 6.8118 6.8118 9.4992 12.0441 12.7150 12.7150
17.2948
k =-0.1460-0.2529 0.2618 band energies (ev):
-5.4251 1.1214 6.0504 6.5421 10.3081 11.4781 12.4322 14.6629
16.6494
k = 0.2920 0.5057-0.0524 band energies (ev):
-3.7603 -1.8754 5.5978 6.8342 8.7041 11.8809 13.3030 14.7840
18.8576
k = 0.1460 0.2529 0.0524 band energies (ev):
-5.9237 2.1894 5.7607 8.0324 9.3093 11.8589 13.5324 14.9969
16.3298
k =-0.2920 0.0000 0.3666 band energies (ev):
-4.9871 1.9977 4.1386 4.9780 8.1259 11.3335 14.8201 14.9506
17.7917
k = 0.1460 0.7586 0.0524 band energies (ev):
-3.1517 -1.1234 2.8361 4.7809 8.8241 12.6310 14.2257 16.8961
18.4930
k = 0.0000 0.5057 0.1571 band energies (ev):
-4.1709 -0.7349 3.6466 7.2995 8.6321 13.2470 14.2409 14.3494
17.0654
k = 0.5840 0.0000-0.2618 band energies (ev):
-3.4155 -0.7421 4.1996 4.3622 6.6165 10.9346 17.0251 18.9200
19.7283
k = 0.0000 0.0000 0.4713 band energies (ev):
-5.2669 1.3132 6.7218 6.7218 8.5843 10.8029 10.8029 12.9831
18.4646
k = 0.4380 0.7586 0.1571 band energies (ev):
-4.1629 0.5572 2.9170 5.5267 8.2246 12.8341 12.9155 15.6641
18.6670
the Fermi energy is 10.3708 ev
total energy = -25.42508624 Ry
Harris-Foulkes estimate = -25.42556006 Ry
estimated scf accuracy < 0.00109863 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.10E-05, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
k = 0.0000 0.0000 0.1571 band energies (ev):
-6.6069 5.5252 6.7614 6.7614 9.4565 12.0250 12.6836 12.6836
17.2978
k =-0.1460-0.2529 0.2618 band energies (ev):
-5.4672 1.0859 6.0351 6.4872 10.2750 11.4715 12.4246 14.6241
16.6440
k = 0.2920 0.5057-0.0524 band energies (ev):
-3.8057 -1.9116 5.5487 6.8237 8.6898 11.8575 13.3012 14.7774
18.8375
k = 0.1460 0.2529 0.0524 band energies (ev):
-5.9628 2.1430 5.7149 8.0183 9.3004 11.8237 13.5087 14.9715
16.3099
k =-0.2920 0.0000 0.3666 band energies (ev):
-5.0325 1.9606 4.1198 4.9380 8.1268 11.3065 14.7861 14.9055
17.7965
k = 0.1460 0.7586 0.0524 band energies (ev):
-3.2024 -1.1658 2.8118 4.7760 8.8142 12.5978 14.2040 16.8689
18.4729
k = 0.0000 0.5057 0.1571 band energies (ev):
-4.2127 -0.7798 3.6095 7.3019 8.6149 13.2270 14.2030 14.3310
17.0587
k = 0.5840 0.0000-0.2618 band energies (ev):
-3.4617 -0.7940 4.2069 4.3231 6.6115 10.9110 16.9996 18.9011
19.6966
k = 0.0000 0.0000 0.4713 band energies (ev):
-5.3169 1.3168 6.6705 6.6705 8.5289 10.7852 10.7852 12.9977
18.4512
k = 0.4380 0.7586 0.1571 band energies (ev):
-4.2181 0.5434 2.8947 5.4826 8.2129 12.7991 12.8935 15.6292
18.6698
the Fermi energy is 10.3377 ev
total energy = -25.42506003 Ry
Harris-Foulkes estimate = -25.42514416 Ry
estimated scf accuracy < 0.00020019 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.00E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
k = 0.0000 0.0000 0.1571 band energies (ev):
-6.6246 5.5135 6.7391 6.7391 9.4393 12.0145 12.6702 12.6703
17.2972
k =-0.1460-0.2529 0.2618 band energies (ev):
-5.4860 1.0687 6.0264 6.4637 10.2613 11.4643 12.4183 14.6085
16.6397
k = 0.2920 0.5057-0.0524 band energies (ev):
-3.8258 -1.9285 5.5277 6.8168 8.6819 11.8459 13.2968 14.7718
18.8288
k = 0.1460 0.2529 0.0524 band energies (ev):
-5.9803 2.1217 5.6948 8.0091 9.2935 11.8097 13.4961 14.9586
16.3022
k =-0.2920 0.0000 0.3666 band energies (ev):
-5.0525 1.9419 4.1107 4.9202 8.1239 11.2960 14.7704 14.8862
17.7947
k = 0.1460 0.7586 0.0524 band energies (ev):
-3.2247 -1.1852 2.8009 4.7712 8.8062 12.5836 14.1953 16.8556
18.4613
k = 0.0000 0.5057 0.1571 band energies (ev):
-4.2315 -0.8003 3.5940 7.2992 8.6043 13.2173 14.1867 14.3231
17.0526
k = 0.5840 0.0000-0.2618 band energies (ev):
-3.4824 -0.8162 4.2058 4.3059 6.6068 10.9023 16.9855 18.8907
19.6809
k = 0.0000 0.0000 0.4713 band energies (ev):
-5.3385 1.3136 6.6481 6.6481 8.5081 10.7763 10.7763 12.9979
18.4470
k = 0.4380 0.7586 0.1571 band energies (ev):
-4.2417 0.5332 2.8851 5.4634 8.2064 12.7829 12.8819 15.6137
18.6694
the Fermi energy is 10.3240 ev
total energy = -25.42505129 Ry
Harris-Foulkes estimate = -25.42507296 Ry
estimated scf accuracy < 0.00003656 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.66E-07, avg # of iterations = 3.0
total cpu time spent up to now is 0.9 secs
k = 0.0000 0.0000 0.1571 band energies (ev):
-6.6378 5.5045 6.7224 6.7224 9.4267 12.0066 12.6602 12.6602
17.2967
k =-0.1460-0.2529 0.2618 band energies (ev):
-5.5000 1.0558 6.0198 6.4462 10.2511 11.4587 12.4134 14.5969
16.6364
k = 0.2920 0.5057-0.0524 band energies (ev):
-3.8408 -1.9412 5.5119 6.8116 8.6758 11.8372 13.2934 14.7674
18.8221
k = 0.1460 0.2529 0.0524 band energies (ev):
-5.9935 2.1057 5.6798 8.0021 9.2882 11.7994 13.4866 14.9486
16.2966
k =-0.2920 0.0000 0.3666 band energies (ev):
-5.0674 1.9278 4.1039 4.9070 8.1217 11.2882 14.7585 14.8718
17.7931
k = 0.1460 0.7586 0.0524 band energies (ev):
-3.2413 -1.1997 2.7928 4.7675 8.8001 12.5729 14.1889 16.8456
18.4526
k = 0.0000 0.5057 0.1571 band energies (ev):
-4.2455 -0.8157 3.5823 7.2970 8.5963 13.2099 14.1744 14.3174
17.0478
k = 0.5840 0.0000-0.2618 band energies (ev):
-3.4979 -0.8327 4.2048 4.2930 6.6033 10.8959 16.9747 18.8828
19.6690
k = 0.0000 0.0000 0.4713 band energies (ev):
-5.3546 1.3109 6.6313 6.6313 8.4928 10.7695 10.7695 12.9978
18.4441
k = 0.4380 0.7586 0.1571 band energies (ev):
-4.2593 0.5253 2.8781 5.4490 8.2015 12.7707 12.8731 15.6021
18.6690
the Fermi energy is 10.3138 ev
total energy = -25.42506443 Ry
Harris-Foulkes estimate = -25.42506464 Ry
estimated scf accuracy < 0.00000106 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.06E-08, avg # of iterations = 1.1
total cpu time spent up to now is 1.0 secs
k = 0.0000 0.0000 0.1571 band energies (ev):
-6.6374 5.5046 6.7229 6.7229 9.4271 12.0067 12.6606 12.6606
17.2966
k =-0.1460-0.2529 0.2618 band energies (ev):
-5.4995 1.0561 6.0199 6.4468 10.2515 11.4586 12.4134 14.5973
16.6363
k = 0.2920 0.5057-0.0524 band energies (ev):
-3.8403 -1.9409 5.5125 6.8116 8.6760 11.8374 13.2934 14.7674
18.8223
k = 0.1460 0.2529 0.0524 band energies (ev):
-5.9931 2.1062 5.6803 8.0022 9.2882 11.7997 13.4868 14.9489
16.2968
k =-0.2920 0.0000 0.3666 band energies (ev):
-5.0669 1.9282 4.1041 4.9074 8.1216 11.2885 14.7589 14.8722
17.7930
k = 0.1460 0.7586 0.0524 band energies (ev):
-3.2407 -1.1992 2.7930 4.7675 8.8001 12.5733 14.1892 16.8458
18.4527
k = 0.0000 0.5057 0.1571 band energies (ev):
-4.2450 -0.8152 3.5828 7.2969 8.5964 13.2101 14.1748 14.3176
17.0478
k = 0.5840 0.0000-0.2618 band energies (ev):
-3.4974 -0.8321 4.2046 4.2935 6.6032 10.8961 16.9750 18.8830
19.6693
k = 0.0000 0.0000 0.4713 band energies (ev):
-5.3540 1.3107 6.6319 6.6319 8.4933 10.7697 10.7697 12.9974
18.4442
k = 0.4380 0.7586 0.1571 band energies (ev):
-4.2587 0.5254 2.8783 5.4495 8.2015 12.7710 12.8734 15.6025
18.6689
the Fermi energy is 10.3141 ev
total energy = -25.42506416 Ry
Harris-Foulkes estimate = -25.42506445 Ry
estimated scf accuracy < 0.00000055 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.49E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1571 ( 531 PWs) bands (ev):
-6.6361 5.5052 6.7246 6.7246 9.4282 12.0072 12.6617 12.6617
17.2965
k =-0.1460-0.2529 0.2618 ( 522 PWs) bands (ev):
-5.4981 1.0573 6.0204 6.4486 10.2525 11.4589 12.4138 14.5985
16.6365
k = 0.2920 0.5057-0.0524 ( 520 PWs) bands (ev):
-3.8388 -1.9396 5.5141 6.8119 8.6764 11.8382 13.2936 14.7677
18.8229
k = 0.1460 0.2529 0.0524 ( 525 PWs) bands (ev):
-5.9918 2.1078 5.6818 8.0027 9.2884 11.8008 13.4877 14.9499
16.2973
k =-0.2920 0.0000 0.3666 ( 519 PWs) bands (ev):
-5.0654 1.9295 4.1046 4.9088 8.1216 11.2892 14.7602 14.8737
17.7928
k = 0.1460 0.7586 0.0524 ( 510 PWs) bands (ev):
-3.2390 -1.1978 2.7938 4.7676 8.8005 12.5743 14.1898 16.8468
18.4535
k = 0.0000 0.5057 0.1571 ( 521 PWs) bands (ev):
-4.2437 -0.8137 3.5839 7.2968 8.5970 13.2107 14.1761 14.3181
17.0481
k = 0.5840 0.0000-0.2618 ( 510 PWs) bands (ev):
-3.4959 -0.8304 4.2044 4.2948 6.6033 10.8968 16.9761 18.8836
19.6704
k = 0.0000 0.0000 0.4713 ( 522 PWs) bands (ev):
-5.3524 1.3107 6.6336 6.6336 8.4949 10.7704 10.7704 12.9970
18.4444
k = 0.4380 0.7586 0.1571 ( 520 PWs) bands (ev):
-4.2569 0.5260 2.8789 5.4509 8.2019 12.7721 12.8742 15.6036
18.6687
the Fermi energy is 10.3152 ev
! total energy = -25.42506423 Ry
Harris-Foulkes estimate = -25.42506423 Ry
estimated scf accuracy < 4.1E-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 -0.13711525
atom 2 type 1 force = 0.00000000 0.00000000 0.13711525
Total force = 0.193910 Total SCF correction = 0.000003
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 299.75
0.00234151 0.00000000 -0.00000000 344.45 0.00 -0.00
0.00000000 0.00234151 -0.00000000 0.00 344.45 -0.00
-0.00000000 -0.00000000 0.00142992 -0.00 -0.00 210.35
Entering Dynamics; it = 2 time = 0.00726 pico-seconds
new lattice vectors (alat unit) :
0.551681110 -0.000000000 0.751614485
-0.275840388 0.477769811 0.751614495
-0.275840388 -0.477769811 0.751614495
new unit-cell volume = 204.7574 (a.u.)^3
new positions in cryst coord
As 0.283816710 0.283816707 0.283816707
As -0.283816710 -0.283816707 -0.283816707
new positions in cart coord (alat unit)
As 0.000000097 -0.000000000 0.639962252
As -0.000000097 0.000000000 -0.639962252
Ekin = 0.03044417 Ry T = 1068.2 K Etot = -24.60582408
new unit-cell volume = 204.75743 a.u.^3 ( 30.34192 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.551681110 -0.000000000 0.751614485
-0.275840388 0.477769811 0.751614495
-0.275840388 -0.477769811 0.751614495
ATOMIC_POSITIONS (crystal)
As 0.283816710 0.283816707 0.283816707
As -0.283816710 -0.283816707 -0.283816707
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 8.66607, renormalised to 10.00000
total cpu time spent up to now is 1.2 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.3
total cpu time spent up to now is 1.3 secs
k = 0.0000 0.0000 0.1663 band energies (ev):
-5.6690 8.0159 8.5086 8.5086 11.9855 14.6680 15.0647 15.0647
19.5482
k =-0.1511-0.2616 0.2772 band energies (ev):
-4.3981 2.6791 8.0240 8.3744 12.6926 14.0793 14.3833 17.2349
19.3732
k = 0.3021 0.5233-0.0554 band energies (ev):
-2.5943 -0.5776 7.3163 8.7952 10.9072 14.6172 15.3456 17.5419
21.8794
k = 0.1511 0.2616 0.0554 band energies (ev):
-4.9902 3.9869 7.3934 10.2297 11.5243 14.4900 16.1563 17.5093
19.0454
k =-0.3021 0.0000 0.3881 band energies (ev):
-3.8643 3.8773 5.7797 6.4530 9.9793 13.7038 17.2295 17.7014
20.3536
k = 0.1511 0.7849 0.0554 band energies (ev):
-1.7966 0.2786 4.2086 6.4697 10.9275 14.9606 16.6325 19.8117
21.3476
k = 0.0000 0.5233 0.1663 band energies (ev):
-3.0640 0.7553 5.2055 9.1717 10.9003 15.6125 16.8863 17.0180
19.7274
k = 0.6042 0.0000-0.2772 band energies (ev):
-2.1454 0.8035 5.8042 5.8195 8.4107 13.3679 19.6479 21.8294
22.6384
k = 0.0000 0.0000 0.4989 band energies (ev):
-4.0940 2.8646 8.4070 8.4070 11.0896 12.7215 12.7215 15.5469
21.5982
k = 0.4532 0.7849 0.1663 band energies (ev):
-2.8249 2.0722 4.3126 7.1161 10.1915 14.9712 15.4810 18.5000
21.3792
the Fermi energy is 12.7226 ev
total energy = -25.36415681 Ry
Harris-Foulkes estimate = -24.44605910 Ry
estimated scf accuracy < 0.00990074 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.90E-05, avg # of iterations = 2.9
total cpu time spent up to now is 1.4 secs
k = 0.0000 0.0000 0.1663 band energies (ev):
-5.6431 7.8747 8.7326 8.7326 12.0600 14.5190 14.9599 14.9600
18.9777
k =-0.1511-0.2616 0.2772 band energies (ev):
-4.3349 2.7120 7.7941 8.6576 12.5317 13.8479 14.0300 17.1360
19.0158
k = 0.3021 0.5233-0.0554 band energies (ev):
-2.4802 -0.5693 7.4888 8.5090 10.5908 14.4696 14.9588 17.2297
21.5805
k = 0.1511 0.2616 0.0554 band energies (ev):
-4.9666 4.1805 7.5274 9.9707 11.2531 14.3818 16.0653 17.3807
18.7529
k =-0.3021 0.0000 0.3881 band energies (ev):
-3.7537 3.9723 5.5781 6.4926 9.5057 13.4197 17.2200 17.8399
19.8714
k = 0.1511 0.7849 0.0554 band energies (ev):
-1.5813 0.3762 3.9832 6.0865 10.7017 14.8677 16.2758 19.7488
21.2656
k = 0.0000 0.5233 0.1663 band energies (ev):
-2.9974 0.8977 5.1815 8.6912 10.7825 15.3699 16.5159 17.0739
19.4105
k = 0.6042 0.0000-0.2772 band energies (ev):
-1.9976 1.0211 5.2894 5.8245 8.0406 13.0253 19.6107 21.5895
22.7682
k = 0.0000 0.0000 0.4989 band energies (ev):
-3.9203 2.4450 8.6253 8.6253 11.2136 12.4605 12.4605 14.9428
21.1677
k = 0.4532 0.7849 0.1663 band energies (ev):
-2.5500 1.8050 4.1124 7.2077 9.8378 14.8346 15.5004 18.4780
20.7898
the Fermi energy is 12.5243 ev
total energy = -25.37485806 Ry
Harris-Foulkes estimate = -25.37666368 Ry
estimated scf accuracy < 0.00394884 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.95E-05, avg # of iterations = 1.0
total cpu time spent up to now is 1.4 secs
k = 0.0000 0.0000 0.1663 band energies (ev):
-5.7109 7.8598 8.6413 8.6413 11.9748 14.4785 14.9061 14.9062
18.9887
k =-0.1511-0.2616 0.2772 band energies (ev):
-4.4081 2.6524 7.7652 8.5512 12.4881 13.8302 14.0328 17.0683
19.0006
k = 0.3021 0.5233-0.0554 band energies (ev):
-2.5615 -0.6287 7.3988 8.4861 10.5773 14.4275 14.9634 17.2166
21.5424
k = 0.1511 0.2616 0.0554 band energies (ev):
-5.0338 4.0958 7.4461 9.9537 11.2397 14.3194 16.0298 17.3484
18.7026
k =-0.3021 0.0000 0.3881 band energies (ev):
-3.8337 3.9157 5.5293 6.4236 9.5229 13.3739 17.1618 17.7473
19.8924
k = 0.1511 0.7849 0.0554 band energies (ev):
-1.6761 0.3030 3.9480 6.0812 10.6847 14.8111 16.2448 19.6956
21.2273
k = 0.0000 0.5233 0.1663 band energies (ev):
-3.0704 0.8189 5.1129 8.7065 10.7484 15.3443 16.4878 16.9940
19.4054
k = 0.6042 0.0000-0.2772 band energies (ev):
-2.0796 0.9189 5.3181 5.7573 8.0345 12.9865 19.5700 21.5646
22.6953
k = 0.0000 0.0000 0.4989 band energies (ev):
-4.0114 2.4584 8.5298 8.5298 11.0994 12.4388 12.4388 14.9943
21.1383
k = 0.4532 0.7849 0.1663 band energies (ev):
-2.6578 1.8079 4.0579 7.1300 9.8255 14.8006 15.4328 18.4154
20.8042
the Fermi energy is 12.4877 ev
total energy = -25.37485207 Ry
Harris-Foulkes estimate = -25.37511604 Ry
estimated scf accuracy < 0.00054164 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.42E-06, avg # of iterations = 1.8
total cpu time spent up to now is 1.5 secs
k = 0.0000 0.0000 0.1663 band energies (ev):
-5.7431 7.8407 8.5982 8.5983 11.9385 14.4572 14.8819 14.8819
18.9893
k =-0.1511-0.2616 0.2772 band energies (ev):
-4.4424 2.6211 7.7479 8.5040 12.4673 13.8144 14.0252 17.0416
18.9887
k = 0.3021 0.5233-0.0554 band energies (ev):
-2.5989 -0.6589 7.3582 8.4717 10.5659 14.4058 14.9566 17.2041
21.5258
k = 0.1511 0.2616 0.0554 band energies (ev):
-5.0658 4.0548 7.4082 9.9394 11.2260 14.2946 16.0062 17.3274
18.6837
k =-0.3021 0.0000 0.3881 band energies (ev):
-3.8707 3.8824 5.5078 6.3910 9.5217 13.3573 17.1326 17.7072
19.8908
k = 0.1511 0.7849 0.0554 band energies (ev):
-1.7192 0.2674 3.9305 6.0729 10.6686 14.7859 16.2321 19.6690
21.2025
k = 0.0000 0.5233 0.1663 band energies (ev):
-3.1048 0.7808 5.0831 8.7046 10.7260 15.3287 16.4763 16.9588
19.3941
k = 0.6042 0.0000-0.2772 band energies (ev):
-2.1184 0.8749 5.3197 5.7258 8.0257 12.9730 19.5436 21.5478
22.6580
k = 0.0000 0.0000 0.4989 band energies (ev):
-4.0522 2.4536 8.4863 8.4863 11.0576 12.4247 12.4247 15.0023
21.1283
k = 0.4532 0.7849 0.1663 band energies (ev):
-2.7049 1.7968 4.0354 7.0942 9.8156 14.7793 15.4009 18.3863
20.8060
the Fermi energy is 12.4693 ev
total energy = -25.37489136 Ry
Harris-Foulkes estimate = -25.37490978 Ry
estimated scf accuracy < 0.00003256 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.26E-07, avg # of iterations = 2.9
total cpu time spent up to now is 1.5 secs
k = 0.0000 0.0000 0.1663 band energies (ev):
-5.7544 7.8329 8.5832 8.5832 11.9261 14.4494 14.8737 14.8737
18.9889
k =-0.1511-0.2616 0.2772 band energies (ev):
-4.4543 2.6098 7.7414 8.4877 12.4601 13.8081 14.0218 17.0327
18.9840
k = 0.3021 0.5233-0.0554 band energies (ev):
-2.6119 -0.6696 7.3443 8.4662 10.5616 14.3981 14.9535 17.1992
21.5200
k = 0.1511 0.2616 0.0554 band energies (ev):
-5.0770 4.0404 7.3950 9.9339 11.2204 14.2863 15.9973 17.3197
18.6772
k =-0.3021 0.0000 0.3881 band energies (ev):
-3.8835 3.8702 5.5003 6.3796 9.5204 13.3519 17.1223 17.6935
19.8893
k = 0.1511 0.7849 0.0554 band energies (ev):
-1.7342 0.2548 3.9244 6.0694 10.6622 14.7771 16.2279 19.6595
21.1932
k = 0.0000 0.5233 0.1663 band energies (ev):
-3.1168 0.7675 5.0730 8.7031 10.7176 15.3230 16.4725 16.9468
19.3894
k = 0.6042 0.0000-0.2772 band energies (ev):
-2.1319 0.8599 5.3193 5.7148 8.0222 12.9688 19.5337 21.5414
22.6446
k = 0.0000 0.0000 0.4989 band energies (ev):
-4.0663 2.4509 8.4712 8.4712 11.0439 12.4195 12.4195 15.0036
21.1254
k = 0.4532 0.7849 0.1663 band energies (ev):
-2.7210 1.7918 4.0278 7.0818 9.8119 14.7715 15.3896 18.3761
20.8064
the Fermi energy is 12.4628 ev
total energy = -25.37491194 Ry
Harris-Foulkes estimate = -25.37491243 Ry
estimated scf accuracy < 0.00000265 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.65E-08, avg # of iterations = 1.1
total cpu time spent up to now is 1.6 secs
k = 0.0000 0.0000 0.1663 band energies (ev):
-5.7538 7.8330 8.5840 8.5840 11.9267 14.4495 14.8742 14.8743
18.9888
k =-0.1511-0.2616 0.2772 band energies (ev):
-4.4537 2.6103 7.7416 8.4886 12.4604 13.8081 14.0218 17.0332
18.9841
k = 0.3021 0.5233-0.0554 band energies (ev):
-2.6112 -0.6691 7.3451 8.4663 10.5616 14.3984 14.9534 17.1993
21.5203
k = 0.1511 0.2616 0.0554 band energies (ev):
-5.0765 4.0411 7.3957 9.9339 11.2204 14.2868 15.9976 17.3201
18.6775
k =-0.3021 0.0000 0.3881 band energies (ev):
-3.8829 3.8707 5.5006 6.3802 9.5202 13.3522 17.1228 17.6942
19.8890
k = 0.1511 0.7849 0.0554 band energies (ev):
-1.7334 0.2554 3.9246 6.0693 10.6622 14.7776 16.2281 19.6599
21.1935
k = 0.0000 0.5233 0.1663 band energies (ev):
-3.1163 0.7681 5.0736 8.7028 10.7178 15.3232 16.4727 16.9474
19.3894
k = 0.6042 0.0000-0.2772 band energies (ev):
-2.1313 0.8607 5.3190 5.7154 8.0221 12.9690 19.5341 21.5415
22.6452
k = 0.0000 0.0000 0.4989 band energies (ev):
-4.0655 2.4507 8.4720 8.4720 11.0447 12.4198 12.4198 15.0030
21.1255
k = 0.4532 0.7849 0.1663 band energies (ev):
-2.7201 1.7918 4.0282 7.0825 9.8119 14.7718 15.3901 18.3766
20.8063
the Fermi energy is 12.4631 ev
total energy = -25.37491113 Ry
Harris-Foulkes estimate = -25.37491197 Ry
estimated scf accuracy < 0.00000152 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.52E-08, avg # of iterations = 1.9
total cpu time spent up to now is 1.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1663 ( 531 PWs) bands (ev):
-5.7519 7.8338 8.5867 8.5867 11.9288 14.4505 14.8759 14.8759
18.9886
k =-0.1511-0.2616 0.2772 ( 522 PWs) bands (ev):
-4.4517 2.6122 7.7424 8.4916 12.4616 13.8087 14.0221 17.0348
18.9847
k = 0.3021 0.5233-0.0554 ( 520 PWs) bands (ev):
-2.6089 -0.6673 7.3477 8.4669 10.5621 14.3995 14.9537 17.1999
21.5213
k = 0.1511 0.2616 0.0554 ( 525 PWs) bands (ev):
-5.0746 4.0436 7.3981 9.9345 11.2210 14.2884 15.9990 17.3214
18.6787
k =-0.3021 0.0000 0.3881 ( 519 PWs) bands (ev):
-3.8806 3.8726 5.5018 6.3822 9.5200 13.3532 17.1247 17.6967
19.8887
k = 0.1511 0.7849 0.0554 ( 510 PWs) bands (ev):
-1.7307 0.2575 3.9256 6.0696 10.6629 14.7791 16.2289 19.6614
21.1949
k = 0.0000 0.5233 0.1663 ( 521 PWs) bands (ev):
-3.1142 0.7704 5.0754 8.7026 10.7189 15.3240 16.4734 16.9497
19.3898
k = 0.6042 0.0000-0.2772 ( 510 PWs) bands (ev):
-2.1289 0.8635 5.3185 5.7173 8.0223 12.9699 19.5357 21.5422
22.6474
k = 0.0000 0.0000 0.4989 ( 522 PWs) bands (ev):
-4.0630 2.4506 8.4748 8.4748 11.0473 12.4206 12.4206 15.0018
21.1260
k = 0.4532 0.7849 0.1663 ( 520 PWs) bands (ev):
-2.7171 1.7922 4.0295 7.0847 9.8123 14.7730 15.3919 18.3783
20.8060
the Fermi energy is 12.4642 ev
! total energy = -25.37491132 Ry
Harris-Foulkes estimate = -25.37491132 Ry
estimated scf accuracy < 9.4E-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 -0.15958269
atom 2 type 1 force = 0.00000000 0.00000000 0.15958269
Total force = 0.225684 Total SCF correction = 0.000013
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 521.41
0.00397380 0.00000000 -0.00000000 584.57 0.00 -0.00
0.00000000 0.00397380 0.00000000 0.00 584.57 0.00
-0.00000000 0.00000000 0.00268583 -0.00 0.00 395.10
Entering Dynamics; it = 3 time = 0.01452 pico-seconds
new lattice vectors (alat unit) :
0.557932585 0.000000000 0.696912156
-0.278966135 0.483183745 0.696912182
-0.278966135 -0.483183745 0.696912182
new unit-cell volume = 194.1824 (a.u.)^3
new positions in cryst coord
As 0.275029838 0.275029831 0.275029831
As -0.275029838 -0.275029831 -0.275029831
new positions in cart coord (alat unit)
As 0.000000090 -0.000000000 0.575014916
As -0.000000090 0.000000000 -0.575014916
Ekin = 0.07434158 Ry T = 1838.3 K Etot = -24.60461326
new unit-cell volume = 194.18238 a.u.^3 ( 28.77486 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.557932585 0.000000000 0.696912156
-0.278966135 0.483183745 0.696912182
-0.278966135 -0.483183745 0.696912182
ATOMIC_POSITIONS (crystal)
As 0.275029838 0.275029831 0.275029831
As -0.275029838 -0.275029831 -0.275029831
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.45543, renormalised to 10.00000
total cpu time spent up to now is 1.8 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.8
total cpu time spent up to now is 1.9 secs
k = 0.0000-0.0000 0.1794 band energies (ev):
-4.9752 9.2307 9.4674 9.4674 13.0711 16.1679 16.2675 16.2675
19.2920
k =-0.1494-0.2587 0.2989 band energies (ev):
-3.5642 3.2402 9.5438 10.0987 13.2744 14.0783 14.8455 18.0750
19.4506
k = 0.2987 0.5174-0.0598 band energies (ev):
-1.7979 0.1432 8.6889 9.9482 11.3041 15.4516 16.1396 19.3039
22.9583
k = 0.1494 0.2587 0.0598 band energies (ev):
-4.3621 5.1013 8.3394 10.7998 12.6700 16.4332 17.1952 18.6253
20.2153
k =-0.2987-0.0000 0.4185 band energies (ev):
-2.8054 4.9491 6.7909 6.9652 9.8934 14.8349 18.0287 18.4456
20.0050
k = 0.1494 0.7761 0.0598 band energies (ev):
-0.4495 0.9895 4.6345 7.1662 11.7472 15.2511 17.3178 21.4532
22.3631
k = 0.0000 0.5174 0.1794 band energies (ev):
-2.3426 1.6628 6.3831 9.3520 12.4730 16.2251 18.1223 18.4157
20.3657
k = 0.5974 0.0000-0.2989 band energies (ev):
-1.1658 2.4035 5.6817 6.3624 8.6798 15.0622 20.5949 22.0592
23.5949
k = 0.0000-0.0000 0.5381 band energies (ev):
-2.6888 3.3801 9.3582 9.3582 11.6943 12.7256 12.7256 15.0607
23.0572
k = 0.4481 0.7761 0.1794 band energies (ev):
-1.0172 2.2436 4.8900 7.9236 10.0708 15.0595 16.1283 19.7436
22.0671
the Fermi energy is 13.2673 ev
total energy = -25.37643938 Ry
Harris-Foulkes estimate = -24.97008379 Ry
estimated scf accuracy < 0.00118495 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.18E-05, avg # of iterations = 2.6
total cpu time spent up to now is 2.0 secs
k = 0.0000-0.0000 0.1794 band energies (ev):
-5.0553 9.1483 9.4399 9.4399 13.0146 16.0513 16.1690 16.1690
19.0563
k =-0.1494-0.2587 0.2989 band energies (ev):
-3.6351 3.1656 9.4328 10.1132 13.1434 13.8971 14.7233 17.9249
19.2432
k = 0.2987 0.5174-0.0598 band energies (ev):
-1.8559 0.0610 8.6501 9.8268 11.1247 15.2959 16.0278 19.1939
22.8344
k = 0.1494 0.2587 0.0598 band energies (ev):
-4.4422 5.0735 8.2872 10.6490 12.5251 16.3889 17.0899 18.5177
20.0558
k =-0.2987-0.0000 0.4185 band energies (ev):
-2.8640 4.9013 6.6878 6.8852 9.6818 14.6800 17.9473 18.4081
19.7783
k = 0.1494 0.7761 0.0598 band energies (ev):
-0.4691 0.9247 4.4809 7.0046 11.6328 15.1524 17.1113 21.4040
22.2931
k = 0.0000 0.5174 0.1794 band energies (ev):
-2.4118 1.6118 6.3055 9.1480 12.3896 16.1061 18.0718 18.2312
20.1957
k = 0.5974 0.0000-0.2989 band energies (ev):
-1.2146 2.4095 5.4524 6.2776 8.5079 14.8901 20.5282 21.9302
23.5957
k = 0.0000-0.0000 0.5381 band energies (ev):
-2.7285 3.2197 9.3284 9.3284 11.6617 12.5763 12.5763 14.7745
22.8767
k = 0.4481 0.7761 0.1794 band energies (ev):
-1.0053 2.0812 4.7634 7.8559 9.8931 14.9530 16.0521 19.6434
21.8498
the Fermi energy is 13.1341 ev
total energy = -25.37734819 Ry
Harris-Foulkes estimate = -25.37752852 Ry
estimated scf accuracy < 0.00042292 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.23E-06, avg # of iterations = 1.0
total cpu time spent up to now is 2.0 secs
k = 0.0000-0.0000 0.1794 band energies (ev):
-5.0746 9.1329 9.4134 9.4134 12.9931 16.0368 16.1532 16.1532
19.0568
k =-0.1494-0.2587 0.2989 band energies (ev):
-3.6558 3.1465 9.4189 10.0795 13.1324 13.8951 14.7115 17.9123
19.2393
k = 0.2987 0.5174-0.0598 band energies (ev):
-1.8786 0.0430 8.6247 9.8128 11.1220 15.2889 16.0136 19.1799
22.8174
k = 0.1494 0.2587 0.0598 band energies (ev):
-4.4615 5.0478 8.2641 10.6411 12.5164 16.3650 17.0759 18.5040
20.0448
k =-0.2987-0.0000 0.4185 band energies (ev):
-2.8863 4.8795 6.6703 6.8658 9.6840 14.6678 17.9290 18.3817
19.7826
k = 0.1494 0.7761 0.0598 band energies (ev):
-0.4970 0.9039 4.4719 6.9975 11.6202 15.1360 17.1069 21.3814
22.2734
k = 0.0000 0.5174 0.1794 band energies (ev):
-2.4326 1.5892 6.2854 9.1473 12.3726 16.0939 18.0488 18.2233
20.1902
k = 0.5974 0.0000-0.2989 band energies (ev):
-1.2379 2.3768 5.4568 6.2589 8.5027 14.8811 20.5085 21.9192
23.5658
k = 0.0000-0.0000 0.5381 band energies (ev):
-2.7537 3.2141 9.3009 9.3009 11.6315 12.5688 12.5688 14.7884
22.8697
k = 0.4481 0.7761 0.1794 band energies (ev):
-1.0382 2.0770 4.7485 7.8345 9.8886 14.9391 16.0317 19.6288
21.8485
the Fermi energy is 13.1237 ev
total energy = -25.37733980 Ry
Harris-Foulkes estimate = -25.37737019 Ry
estimated scf accuracy < 0.00005937 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.94E-07, avg # of iterations = 2.2
total cpu time spent up to now is 2.1 secs
k = 0.0000-0.0000 0.1794 band energies (ev):
-5.0882 9.1182 9.3948 9.3948 12.9795 16.0266 16.1429 16.1429
19.0552
k =-0.1494-0.2587 0.2989 band energies (ev):
-3.6701 3.1321 9.4079 10.0577 13.1245 13.8896 14.7010 17.9060
19.2374
k = 0.2987 0.5174-0.0598 band energies (ev):
-1.8941 0.0295 8.6078 9.8028 11.1174 15.2807 16.0032 19.1675
22.8073
k = 0.1494 0.2587 0.0598 band energies (ev):
-4.4751 5.0295 8.2481 10.6342 12.5077 16.3507 17.0632 18.4924
20.0373
k =-0.2987-0.0000 0.4185 band energies (ev):
-2.9016 4.8624 6.6589 6.8522 9.6818 14.6618 17.9156 18.3650
19.7805
k = 0.1494 0.7761 0.0598 band energies (ev):
-0.5156 0.8888 4.4651 6.9906 11.6086 15.1253 17.1047 21.3652
22.2573
k = 0.0000 0.5174 0.1794 band energies (ev):
-2.4471 1.5730 6.2726 9.1434 12.3589 16.0846 18.0339 18.2179
20.1827
k = 0.5974 0.0000-0.2989 band energies (ev):
-1.2543 2.3566 5.4547 6.2458 8.4974 14.8765 20.4924 21.9092
23.5451
k = 0.0000-0.0000 0.5381 band energies (ev):
-2.7703 3.2060 9.2825 9.2825 11.6162 12.5618 12.5618 14.7915
22.8661
k = 0.4481 0.7761 0.1794 band energies (ev):
-1.0591 2.0690 4.7393 7.8198 9.8840 14.9275 16.0182 19.6168
21.8476
the Fermi energy is 13.1160 ev
total energy = -25.37735008 Ry
Harris-Foulkes estimate = -25.37735183 Ry
estimated scf accuracy < 0.00000348 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.48E-08, avg # of iterations = 1.3
total cpu time spent up to now is 2.2 secs
k = 0.0000-0.0000 0.1794 band energies (ev):
-5.0861 9.1201 9.3978 9.3978 12.9817 16.0281 16.1447 16.1447
19.0551
k =-0.1494-0.2587 0.2989 band energies (ev):
-3.6678 3.1343 9.4095 10.0614 13.1257 13.8900 14.7024 17.9072
19.2378
k = 0.2987 0.5174-0.0598 band energies (ev):
-1.8916 0.0316 8.6106 9.8043 11.1178 15.2816 16.0048 19.1692
22.8090
k = 0.1494 0.2587 0.0598 band energies (ev):
-4.4730 5.0324 8.2507 10.6351 12.5087 16.3533 17.0650 18.4941
20.0384
k =-0.2987-0.0000 0.4185 band energies (ev):
-2.8991 4.8649 6.6608 6.8544 9.6817 14.6630 17.9177 18.3679
19.7802
k = 0.1494 0.7761 0.0598 band energies (ev):
-0.5125 0.8911 4.4661 6.9914 11.6101 15.1271 17.1051 21.3677
22.2597
k = 0.0000 0.5174 0.1794 band energies (ev):
-2.4448 1.5755 6.2748 9.1436 12.3608 16.0860 18.0365 18.2187
20.1835
k = 0.5974 0.0000-0.2989 band energies (ev):
-1.2517 2.3601 5.4544 6.2479 8.4980 14.8774 20.4947 21.9105
23.5484
k = 0.0000-0.0000 0.5381 band energies (ev):
-2.7676 3.2068 9.2855 9.2855 11.6192 12.5628 12.5628 14.7902
22.8668
k = 0.4481 0.7761 0.1794 band energies (ev):
-1.0555 2.0697 4.7408 7.8222 9.8846 14.9292 16.0204 19.6185
21.8477
the Fermi energy is 13.1172 ev
total energy = -25.37735026 Ry
Harris-Foulkes estimate = -25.37735038 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 = 2.9
total cpu time spent up to now is 2.2 secs
End of self-consistent calculation
k = 0.0000-0.0000 0.1794 ( 531 PWs) bands (ev):
-5.0853 9.1207 9.3988 9.3988 12.9825 16.0286 16.1454 16.1454
19.0551
k =-0.1494-0.2587 0.2989 ( 522 PWs) bands (ev):
-3.6670 3.1350 9.4100 10.0627 13.1261 13.8902 14.7028 17.9077
19.2379
k = 0.2987 0.5174-0.0598 ( 520 PWs) bands (ev):
-1.8907 0.0323 8.6116 9.8048 11.1179 15.2819 16.0054 19.1698
22.8096
k = 0.1494 0.2587 0.0598 ( 525 PWs) bands (ev):
-4.4722 5.0334 8.2516 10.6354 12.5091 16.3542 17.0655 18.4946
20.0388
k =-0.2987-0.0000 0.4185 ( 519 PWs) bands (ev):
-2.8983 4.8657 6.6614 6.8551 9.6816 14.6634 17.9184 18.3689
19.7800
k = 0.1494 0.7761 0.0598 ( 510 PWs) bands (ev):
-0.5114 0.8919 4.4665 6.9917 11.6106 15.1277 17.1053 21.3686
22.2605
k = 0.0000 0.5174 0.1794 ( 521 PWs) bands (ev):
-2.4440 1.5764 6.2756 9.1436 12.3615 16.0865 18.0374 18.2190
20.1837
k = 0.5974 0.0000-0.2989 ( 510 PWs) bands (ev):
-1.2508 2.3614 5.4542 6.2486 8.4982 14.8777 20.4955 21.9109
23.5496
k = 0.0000-0.0000 0.5381 ( 522 PWs) bands (ev):
-2.7666 3.2070 9.2865 9.2865 11.6203 12.5631 12.5631 14.7896
22.8671
k = 0.4481 0.7761 0.1794 ( 520 PWs) bands (ev):
-1.0542 2.0699 4.7414 7.8231 9.8847 14.9298 16.0212 19.6191
21.8478
the Fermi energy is 13.1176 ev
! total energy = -25.37735032 Ry
Harris-Foulkes estimate = -25.37735033 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.09620914
atom 2 type 1 force = 0.00000000 0.00000000 0.09620914
Total force = 0.136060 Total SCF correction = 0.000086
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 558.49
0.00376344 0.00000000 -0.00000000 553.62 0.00 -0.00
-0.00000000 0.00376344 0.00000000 -0.00 553.62 0.00
-0.00000000 -0.00000000 0.00386267 -0.00 -0.00 568.22
Entering Dynamics; it = 4 time = 0.02178 pico-seconds
new lattice vectors (alat unit) :
0.564941014 0.000000000 0.730224884
-0.282470359 0.489253222 0.730224919
-0.282470359 -0.489253222 0.730224919
new unit-cell volume = 208.6081 (a.u.)^3
new positions in cryst coord
As 0.262509657 0.262509648 0.262509648
As -0.262509657 -0.262509648 -0.262509648
new positions in cart coord (alat unit)
As 0.000000083 -0.000000000 0.575073256
As -0.000000083 0.000000000 -0.575073256
Ekin = 0.10387659 Ry T = 2440.4 K Etot = -24.61346114
new unit-cell volume = 208.60810 a.u.^3 ( 30.91253 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.564941014 0.000000000 0.730224884
-0.282470359 0.489253222 0.730224919
-0.282470359 -0.489253222 0.730224919
ATOMIC_POSITIONS (crystal)
As 0.262509657 0.262509648 0.262509648
As -0.262509657 -0.262509648 -0.262509648
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.69149, renormalised to 10.00000
total cpu time spent up to now is 2.4 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 8.5
total cpu time spent up to now is 2.5 secs
k = 0.0000-0.0000 0.1712 band energies (ev):
-5.5096 7.1441 8.7493 8.7493 11.2909 15.1097 15.1097 15.2137
17.2722
k =-0.1475-0.2555 0.2853 band energies (ev):
-4.1425 2.2657 7.8796 9.8713 11.7141 11.7661 13.1211 17.1107
18.0345
k = 0.2950 0.5110-0.0571 band energies (ev):
-2.3257 -0.7478 8.1132 8.4972 9.5734 13.2200 14.5174 16.5054
21.7401
k = 0.1475 0.2555 0.0571 band energies (ev):
-4.8999 4.1013 7.6356 9.1455 11.0819 14.5114 15.7511 16.4621
17.5222
k =-0.2950-0.0000 0.3994 band energies (ev):
-3.4226 3.4460 6.0444 6.3169 7.8825 14.0440 16.6182 17.0484
17.4992
k = 0.1475 0.7665 0.0571 band energies (ev):
-1.0806 0.1590 3.7199 5.6352 10.1887 13.8816 15.9366 19.8101
20.0458
k = 0.0000 0.5110 0.1712 band energies (ev):
-2.9331 0.8332 5.6636 7.5373 11.0508 13.8836 16.4851 16.8657
18.1204
k = 0.5900 0.0000-0.2853 band energies (ev):
-1.8533 1.9774 3.7112 5.7245 7.1150 13.8871 18.5298 19.2633
21.6768
k = 0.0000-0.0000 0.5135 band energies (ev):
-3.2702 1.5236 8.8998 8.8998 11.0813 11.2462 11.2462 12.9304
21.1264
k = 0.4425 0.7665 0.1712 band energies (ev):
-1.4186 0.3785 4.2183 7.3002 8.6449 13.5727 15.0449 18.3086
20.0790
the Fermi energy is 11.7029 ev
total energy = -25.43961181 Ry
Harris-Foulkes estimate = -25.95144536 Ry
estimated scf accuracy < 0.00163915 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.64E-05, avg # of iterations = 2.9
total cpu time spent up to now is 2.6 secs
k = 0.0000-0.0000 0.1712 band energies (ev):
-5.4298 7.1346 8.7802 8.7802 11.3303 15.2073 15.2075 15.2935
17.5404
k =-0.1475-0.2555 0.2853 band energies (ev):
-4.0708 2.3098 7.9729 9.8662 11.8598 11.9012 13.1916 17.3159
18.1725
k = 0.2950 0.5110-0.0571 band energies (ev):
-2.2668 -0.6838 8.1822 8.6074 9.7263 13.3164 14.6260 16.5667
21.9227
k = 0.1475 0.2555 0.0571 band energies (ev):
-4.8215 4.1051 7.7010 9.2557 11.1971 14.5161 15.8893 16.5410
17.7161
k =-0.2950-0.0000 0.3994 band energies (ev):
-3.3617 3.4540 6.1431 6.4113 8.0503 14.3137 16.6834 17.0640
17.6380
k = 0.1475 0.7665 0.0571 band energies (ev):
-1.0625 0.2057 3.8946 5.7806 10.2568 13.9613 16.2339 19.8239
20.0397
k = 0.0000 0.5110 0.1712 band energies (ev):
-2.8671 0.8660 5.7789 7.6994 11.0926 13.9814 16.5553 17.0839
18.2374
k = 0.5900 0.0000-0.2853 band energies (ev):
-1.8156 1.9640 3.9103 5.8265 7.2546 14.1721 18.5441 19.3080
21.6183
k = 0.0000-0.0000 0.5135 band energies (ev):
-3.2175 1.6019 8.9494 8.9494 11.1673 11.3744 11.3744 13.1512
21.3551
k = 0.4425 0.7665 0.1712 band energies (ev):
-1.4195 0.4754 4.3706 7.3923 8.8056 13.6367 15.1186 18.3739
20.3248
the Fermi energy is 11.8464 ev
total energy = -25.44117194 Ry
Harris-Foulkes estimate = -25.44137716 Ry
estimated scf accuracy < 0.00052112 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.21E-06, avg # of iterations = 1.0
total cpu time spent up to now is 2.6 secs
k = 0.0000-0.0000 0.1712 band energies (ev):
-5.4095 7.1580 8.8049 8.8049 11.3526 15.2278 15.2279 15.3134
17.5390
k =-0.1475-0.2555 0.2853 band energies (ev):
-4.0496 2.3316 7.9889 9.8998 11.8653 11.9151 13.2090 17.3315
18.1821
k = 0.2950 0.5110-0.0571 band energies (ev):
-2.2440 -0.6634 8.2051 8.6222 9.7360 13.3299 14.6431 16.5857
21.9354
k = 0.1475 0.2555 0.0571 band energies (ev):
-4.8013 4.1320 7.7227 9.2693 11.2095 14.5422 15.9075 16.5591
17.7220
k =-0.2950-0.0000 0.3994 band energies (ev):
-3.3391 3.4770 6.1652 6.4298 8.0537 14.3212 16.7047 17.0960
17.6404
k = 0.1475 0.7665 0.0571 band energies (ev):
-1.0348 0.2276 3.9048 5.7910 10.2739 13.9811 16.2361 19.8496
20.0668
k = 0.0000 0.5110 0.1712 band energies (ev):
-2.8456 0.8901 5.7983 7.7048 11.1127 13.9973 16.5786 17.0952
18.2477
k = 0.5900 0.0000-0.2853 band energies (ev):
-1.7913 1.9985 3.9096 5.8444 7.2653 14.1768 18.5684 19.3268
21.6515
k = 0.0000-0.0000 0.5135 band energies (ev):
-3.1928 1.6155 8.9739 8.9739 11.1969 11.3873 11.3873 13.1452
21.3646
k = 0.4425 0.7665 0.1712 band energies (ev):
-1.3856 0.4839 4.3849 7.4118 8.8154 13.6558 15.1400 18.3925
20.3320
the Fermi energy is 11.8537 ev
total energy = -25.44116395 Ry
Harris-Foulkes estimate = -25.44119806 Ry
estimated scf accuracy < 0.00007801 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.80E-07, avg # of iterations = 2.1
total cpu time spent up to now is 2.7 secs
k = 0.0000-0.0000 0.1712 band energies (ev):
-5.3960 7.1771 8.8211 8.8211 11.3671 15.2411 15.2412 15.3247
17.5402
k =-0.1475-0.2555 0.2853 band energies (ev):
-4.0356 2.3474 8.0007 9.9175 11.8761 11.9248 13.2227 17.3389
18.1914
k = 0.2950 0.5110-0.0571 band energies (ev):
-2.2293 -0.6489 8.2189 8.6328 9.7448 13.3430 14.6550 16.6009
21.9425
k = 0.1475 0.2555 0.0571 band energies (ev):
-4.7877 4.1501 7.7369 9.2800 11.2202 14.5607 15.9178 16.5737
17.7280
k =-0.2950-0.0000 0.3994 band energies (ev):
-3.3245 3.4951 6.1765 6.4422 8.0618 14.3231 16.7199 17.1133
17.6504
k = 0.1475 0.7665 0.0571 band energies (ev):
-1.0177 0.2432 3.9122 5.8000 10.2877 13.9947 16.2366 19.8676
20.0863
k = 0.0000 0.5110 0.1712 band energies (ev):
-2.8313 0.9065 5.8092 7.7129 11.1276 14.0102 16.5943 17.0999
18.2592
k = 0.5900 0.0000-0.2853 band energies (ev):
-1.7753 2.0173 3.9159 5.8563 7.2744 14.1779 18.5871 19.3423
21.6748
k = 0.0000-0.0000 0.5135 band energies (ev):
-3.1778 1.6292 8.9886 8.9886 11.2087 11.3986 11.3986 13.1499
21.3705
k = 0.4425 0.7665 0.1712 band energies (ev):
-1.3676 0.4968 4.3932 7.4242 8.8239 13.6709 15.1531 18.4072
20.3365
the Fermi energy is 11.8643 ev
total energy = -25.44117336 Ry
Harris-Foulkes estimate = -25.44117353 Ry
estimated scf accuracy < 0.00000051 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.11E-09, avg # of iterations = 2.8
total cpu time spent up to now is 2.7 secs
k = 0.0000-0.0000 0.1712 band energies (ev):
-5.3964 7.1763 8.8206 8.8206 11.3668 15.2407 15.2408 15.3246
17.5401
k =-0.1475-0.2555 0.2853 band energies (ev):
-4.0360 2.3468 8.0003 9.9172 11.8754 11.9245 13.2222 17.3389
18.1910
k = 0.2950 0.5110-0.0571 band energies (ev):
-2.2297 -0.6494 8.2186 8.6325 9.7444 13.3424 14.6547 16.6003
21.9424
k = 0.1475 0.2555 0.0571 band energies (ev):
-4.7881 4.1495 7.7364 9.2796 11.2198 14.5601 15.9177 16.5731
17.7278
k =-0.2950-0.0000 0.3994 band energies (ev):
-3.3249 3.4944 6.1764 6.4418 8.0612 14.3234 16.7193 17.1131
17.6497
k = 0.1475 0.7665 0.0571 band energies (ev):
-1.0182 0.2426 3.9120 5.7997 10.2871 13.9943 16.2368 19.8670
20.0856
k = 0.0000 0.5110 0.1712 band energies (ev):
-2.8317 0.9060 5.8090 7.7124 11.1270 14.0097 16.5938 17.1000
18.2585
k = 0.5900 0.0000-0.2853 band energies (ev):
-1.7758 2.0169 3.9154 5.8559 7.2741 14.1781 18.5863 19.3417
21.6740
k = 0.0000-0.0000 0.5135 band energies (ev):
-3.1781 1.6285 8.9882 8.9882 11.2090 11.3981 11.3981 13.1494
21.3705
k = 0.4425 0.7665 0.1712 band energies (ev):
-1.3679 0.4960 4.3931 7.4238 8.8236 13.6703 15.1529 18.4066
20.3365
the Fermi energy is 11.8636 ev
total energy = -25.44117381 Ry
Harris-Foulkes estimate = -25.44117392 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.89E-09, avg # of iterations = 2.1
total cpu time spent up to now is 2.8 secs
End of self-consistent calculation
k = 0.0000-0.0000 0.1712 ( 531 PWs) bands (ev):
-5.3971 7.1755 8.8197 8.8197 11.3661 15.2400 15.2400 15.3240
17.5402
k =-0.1475-0.2555 0.2853 ( 522 PWs) bands (ev):
-4.0368 2.3460 7.9998 9.9159 11.8752 11.9241 13.2216 17.3385
18.1906
k = 0.2950 0.5110-0.0571 ( 520 PWs) bands (ev):
-2.2305 -0.6501 8.2177 8.6320 9.7442 13.3419 14.6541 16.5996
21.9419
k = 0.1475 0.2555 0.0571 ( 525 PWs) bands (ev):
-4.7888 4.1485 7.7356 9.2792 11.2194 14.5592 15.9171 16.5724
17.7276
k =-0.2950-0.0000 0.3994 ( 519 PWs) bands (ev):
-3.3257 3.4935 6.1757 6.4411 8.0612 14.3232 16.7185 17.1119
17.6496
k = 0.1475 0.7665 0.0571 ( 510 PWs) bands (ev):
-1.0191 0.2418 3.9117 5.7994 10.2865 13.9936 16.2368 19.8660
20.0846
k = 0.0000 0.5110 0.1712 ( 521 PWs) bands (ev):
-2.8324 0.9051 5.8084 7.7123 11.1263 14.0091 16.5929 17.0997
18.2581
k = 0.5900 0.0000-0.2853 ( 510 PWs) bands (ev):
-1.7766 2.0157 3.9155 5.8553 7.2738 14.1780 18.5854 19.3410
21.6727
k = 0.0000-0.0000 0.5135 ( 522 PWs) bands (ev):
-3.1790 1.6280 8.9873 8.9873 11.2080 11.3976 11.3976 13.1497
21.3704
k = 0.4425 0.7665 0.1712 ( 520 PWs) bands (ev):
-1.3691 0.4957 4.3927 7.4231 8.8233 13.6695 15.1522 18.4059
20.3364
the Fermi energy is 11.8634 ev
! total energy = -25.44117384 Ry
Harris-Foulkes estimate = -25.44117385 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 -0.00000000 -0.01871726
atom 2 type 1 force = 0.00000000 0.00000000 0.01871726
Total force = 0.026470 Total SCF correction = 0.000105
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 325.93
0.00205119 0.00000000 -0.00000000 301.74 0.00 -0.00
0.00000000 0.00205119 0.00000000 0.00 301.74 0.00
-0.00000000 0.00000000 0.00254443 -0.00 0.00 374.30
Entering Dynamics; it = 5 time = 0.02904 pico-seconds
new lattice vectors (alat unit) :
0.560398376 0.000000000 0.734593261
-0.280199037 0.485319183 0.734593297
-0.280199037 -0.485319183 0.734593297
new unit-cell volume = 206.4947 (a.u.)^3
new positions in cryst coord
As 0.249640645 0.249640654 0.249640654
As -0.249640645 -0.249640654 -0.249640654
new positions in cart coord (alat unit)
As 0.000000070 -0.000000000 0.550153038
As -0.000000070 0.000000000 -0.550153038
Ekin = 0.12639929 Ry T = 2939.0 K Etot = -24.60572991
new unit-cell volume = 206.49474 a.u.^3 ( 30.59936 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.560398376 0.000000000 0.734593261
-0.280199037 0.485319183 0.734593297
-0.280199037 -0.485319183 0.734593297
ATOMIC_POSITIONS (crystal)
As 0.249640645 0.249640654 0.249640654
As -0.249640645 -0.249640654 -0.249640654
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.89766, renormalised to 10.00000
total cpu time spent up to now is 3.0 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 = 8.0
total cpu time spent up to now is 3.1 secs
k = 0.0000-0.0000 0.1702 band energies (ev):
-5.2690 7.2259 9.1673 9.1673 11.5303 15.6045 15.6045 16.0649
17.6014
k =-0.1487-0.2576 0.2836 band energies (ev):
-3.8870 2.5347 8.0204 10.9758 11.2022 12.1594 13.5394 17.9677
18.0243
k = 0.2974 0.5151-0.0567 band energies (ev):
-2.0083 -0.5175 8.6189 8.7199 9.8604 13.2436 14.9951 16.4942
22.0673
k = 0.1487 0.2576 0.0567 band energies (ev):
-4.6464 4.4187 8.0576 9.3330 11.3981 14.6249 16.6083 16.8942
17.0571
k =-0.2974 0.0000 0.3970 band energies (ev):
-3.1638 3.5459 6.6364 6.7418 7.8472 14.8489 17.0310 17.5267
17.6549
k = 0.1487 0.7727 0.0567 band energies (ev):
-0.7652 0.4121 4.0595 5.8018 10.4528 14.2351 16.5668 20.0522
20.5301
k = 0.0000 0.5151 0.1702 band energies (ev):
-2.6538 1.1256 6.1178 7.6335 11.3930 13.8192 16.8746 17.5628
18.3253
k = 0.5948 0.0000-0.2836 band energies (ev):
-1.5819 2.5361 3.6175 6.1434 7.3077 14.5345 18.7172 19.2794
21.9635
k = 0.0000-0.0000 0.5105 band energies (ev):
-2.9907 1.4819 9.4535 9.4535 11.5149 11.5149 11.8819 13.2509
21.7045
k = 0.4461 0.7727 0.1702 band energies (ev):
-0.9150 0.1745 4.6464 7.7616 9.0056 13.8634 15.7002 18.8020
20.7509
the Fermi energy is 11.5346 ev
total energy = -25.44091571 Ry
Harris-Foulkes estimate = -25.36570886 Ry
estimated scf accuracy < 0.00221342 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.21E-05, avg # of iterations = 1.0
total cpu time spent up to now is 3.2 secs
k = 0.0000-0.0000 0.1702 band energies (ev):
-5.2842 7.2213 9.1633 9.1633 11.5113 15.5955 15.5955 16.0339
17.5651
k =-0.1487-0.2576 0.2836 band energies (ev):
-3.9016 2.5256 8.0027 10.9827 11.1807 12.1317 13.5222 17.9573
17.9792
k = 0.2974 0.5151-0.0567 band energies (ev):
-2.0215 -0.5296 8.6081 8.6996 9.8326 13.2367 14.9729 16.4847
22.0400
k = 0.1487 0.2576 0.0567 band energies (ev):
-4.6614 4.4133 8.0490 9.3104 11.3779 14.6215 16.6016 16.8602
17.0348
k =-0.2974 0.0000 0.3970 band energies (ev):
-3.1774 3.5407 6.6157 6.7297 7.8254 14.8021 17.0247 17.5079
17.6428
k = 0.1487 0.7727 0.0567 band energies (ev):
-0.7743 0.4022 4.0339 5.7799 10.4420 14.2211 16.5220 20.0487
20.5258
k = 0.0000 0.5151 0.1702 band energies (ev):
-2.6674 1.1166 6.0969 7.6118 11.3819 13.8050 16.8635 17.5224
18.3139
k = 0.5948 0.0000-0.2836 band energies (ev):
-1.5921 2.5319 3.5898 6.1303 7.2839 14.4885 18.7187 19.2655
21.9661
k = 0.0000-0.0000 0.5105 band energies (ev):
-3.0045 1.4709 9.4448 9.4448 11.5031 11.5031 11.8483 13.2134
21.6653
k = 0.4461 0.7727 0.1702 band energies (ev):
-0.9256 0.1641 4.6222 7.7489 8.9791 13.8593 15.6771 18.7881
20.7172
the Fermi energy is 11.5205 ev
total energy = -25.44095610 Ry
Harris-Foulkes estimate = -25.44098266 Ry
estimated scf accuracy < 0.00014872 Ry
iteration # 3 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 3.2 secs
k = 0.0000-0.0000 0.1702 band energies (ev):
-5.2871 7.2155 9.1613 9.1613 11.5048 15.5937 15.5937 16.0275
17.5667
k =-0.1487-0.2576 0.2836 band energies (ev):
-3.9045 2.5219 7.9999 10.9800 11.1798 12.1281 13.5175 17.9522
17.9813
k = 0.2974 0.5151-0.0567 band energies (ev):
-2.0246 -0.5329 8.6068 8.6970 9.8291 13.2348 14.9694 16.4813
22.0398
k = 0.1487 0.2576 0.0567 band energies (ev):
-4.6642 4.4090 8.0475 9.3062 11.3754 14.6165 16.5995 16.8607
17.0309
k =-0.2974 0.0000 0.3970 band energies (ev):
-3.1805 3.5358 6.6141 6.7286 7.8225 14.8039 17.0225 17.5023
17.6380
k = 0.1487 0.7727 0.0567 band energies (ev):
-0.7781 0.3986 4.0330 5.7781 10.4390 14.2175 16.5235 20.0436
20.5200
k = 0.0000 0.5151 0.1702 band energies (ev):
-2.6704 1.1129 6.0953 7.6099 11.3781 13.8019 16.8608 17.5226
18.3105
k = 0.5948 0.0000-0.2836 band energies (ev):
-1.5957 2.5272 3.5890 6.1294 7.2808 14.4903 18.7154 19.2587
21.9593
k = 0.0000-0.0000 0.5105 band energies (ev):
-3.0076 1.4671 9.4433 9.4433 11.5017 11.5017 11.8436 13.2092
21.6633
k = 0.4461 0.7727 0.1702 band energies (ev):
-0.9292 0.1603 4.6212 7.7479 8.9762 13.8570 15.6723 18.7843
20.7161
the Fermi energy is 11.5176 ev
total energy = -25.44096094 Ry
Harris-Foulkes estimate = -25.44096121 Ry
estimated scf accuracy < 0.00000122 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.22E-08, avg # of iterations = 3.1
total cpu time spent up to now is 3.3 secs
End of self-consistent calculation
k = 0.0000-0.0000 0.1702 ( 531 PWs) bands (ev):
-5.2867 7.2161 9.1616 9.1616 11.5055 15.5939 15.5939 16.0281
17.5667
k =-0.1487-0.2576 0.2836 ( 522 PWs) bands (ev):
-3.9041 2.5224 8.0003 10.9807 11.1798 12.1285 13.5180 17.9527
17.9814
k = 0.2974 0.5151-0.0567 ( 520 PWs) bands (ev):
-2.0242 -0.5325 8.6071 8.6974 9.8295 13.2351 14.9698 16.4817
22.0400
k = 0.1487 0.2576 0.0567 ( 525 PWs) bands (ev):
-4.6638 4.4095 8.0478 9.3067 11.3758 14.6170 16.5998 16.8609
17.0313
k =-0.2974 0.0000 0.3970 ( 519 PWs) bands (ev):
-3.1801 3.5363 6.6144 6.7289 7.8229 14.8040 17.0228 17.5029
17.6384
k = 0.1487 0.7727 0.0567 ( 510 PWs) bands (ev):
-0.7777 0.3991 4.0333 5.7784 10.4394 14.2179 16.5236 20.0440
20.5205
k = 0.0000 0.5151 0.1702 ( 521 PWs) bands (ev):
-2.6700 1.1133 6.0956 7.6102 11.3786 13.8022 16.8611 17.5228
18.3108
k = 0.5948 0.0000-0.2836 ( 510 PWs) bands (ev):
-1.5953 2.5277 3.5892 6.1296 7.2812 14.4904 18.7158 19.2594
21.9599
k = 0.0000-0.0000 0.5105 ( 522 PWs) bands (ev):
-3.0072 1.4675 9.4436 9.4436 11.5020 11.5020 11.8441 13.2096
21.6636
k = 0.4461 0.7727 0.1702 ( 520 PWs) bands (ev):
-0.9287 0.1608 4.6215 7.7481 8.9766 13.8573 15.6728 18.7847
20.7164
the Fermi energy is 11.5180 ev
! total energy = -25.44096178 Ry
Harris-Foulkes estimate = -25.44096181 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 0.00105759
atom 2 type 1 force = -0.00000000 0.00000000 -0.00105759
Total force = 0.001496 Total SCF correction = 0.000137
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 312.18
0.00187118 0.00000000 -0.00000000 275.26 0.00 -0.00
-0.00000000 0.00187118 0.00000000 -0.00 275.26 0.00
-0.00000000 0.00000000 0.00262422 -0.00 0.00 386.04
Entering Dynamics; it = 6 time = 0.03630 pico-seconds
new lattice vectors (alat unit) :
0.545872770 0.000000000 0.744095252
-0.272936230 0.472739633 0.744095281
-0.272936230 -0.472739633 0.744095281
new unit-cell volume = 198.4631 (a.u.)^3
new positions in cryst coord
As 0.249872481 0.249872491 0.249872491
As -0.249872481 -0.249872491 -0.249872491
new positions in cart coord (alat unit)
As 0.000000072 0.000000000 0.557786809
As -0.000000072 0.000000000 -0.557786809
Ekin = 0.12081866 Ry T = 3199.0 K Etot = -24.61828164
new unit-cell volume = 198.46307 a.u.^3 ( 29.40919 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.545872770 0.000000000 0.744095252
-0.272936230 0.472739633 0.744095281
-0.272936230 -0.472739633 0.744095281
ATOMIC_POSITIONS (crystal)
As 0.249872481 0.249872491 0.249872491
As -0.249872481 -0.249872491 -0.249872491
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.59532, renormalised to 10.00000
total cpu time spent up to now is 3.5 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.4
total cpu time spent up to now is 3.6 secs
k = 0.0000-0.0000 0.1680 band energies (ev):
-4.9944 7.7393 10.0369 10.0369 12.4788 16.4380 16.4380 17.1847
18.5407
k =-0.1527-0.2644 0.2800 band energies (ev):
-3.5725 3.2119 8.2258 11.7938 11.9091 13.0801 14.6509 18.6004
19.1116
k = 0.3053 0.5288-0.0560 band energies (ev):
-1.5346 -0.0523 9.0012 9.3171 10.6665 13.9094 15.8804 16.9178
22.2369
k = 0.1527 0.2644 0.0560 band energies (ev):
-4.3188 5.1915 8.8264 9.8451 11.9590 15.5048 17.2771 17.2788
17.9331
k =-0.3053 0.0000 0.3920 band energies (ev):
-2.8572 4.0197 7.2648 7.5314 8.4151 15.5066 18.0989 18.8098
19.0604
k = 0.1527 0.7932 0.0560 band energies (ev):
-0.3328 1.0060 4.5555 6.0986 11.1161 15.2470 17.4832 20.9550
21.7649
k = 0.0000 0.5288 0.1680 band energies (ev):
-2.2309 1.7419 6.6208 8.1109 11.9004 14.3003 17.8015 18.5084
19.3769
k = 0.6106 0.0000-0.2800 band energies (ev):
-1.1194 3.1091 3.9691 6.8787 7.8227 14.9709 19.5828 20.3920
23.1163
k = 0.0000 0.0000 0.5040 band energies (ev):
-2.7553 1.6972 10.3711 10.3711 12.4187 12.4187 13.1763 14.5495
22.5793
k = 0.4580 0.7932 0.1680 band energies (ev):
-0.6260 0.5221 5.2050 8.5385 9.9322 14.8743 17.1198 20.0733
21.2813
the Fermi energy is 12.4634 ev
total energy = -25.42378654 Ry
Harris-Foulkes estimate = -25.11997580 Ry
estimated scf accuracy < 0.00024681 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.47E-06, avg # of iterations = 3.2
total cpu time spent up to now is 3.7 secs
k = 0.0000-0.0000 0.1680 band energies (ev):
-5.0607 7.7238 9.9983 9.9983 12.4523 16.3780 16.3780 17.1132
18.3754
k =-0.1527-0.2644 0.2800 band energies (ev):
-3.6359 3.1731 8.1510 11.7588 11.8396 12.9925 14.5967 18.5494
18.9364
k = 0.3053 0.5288-0.0560 band energies (ev):
-1.5929 -0.1055 8.9195 9.2486 10.5825 13.8588 15.7971 16.8593
22.1034
k = 0.1527 0.2644 0.0560 band energies (ev):
-4.3839 5.1653 8.7681 9.7854 11.8790 15.4839 17.1069 17.2245
17.8714
k =-0.3053 0.0000 0.3920 band energies (ev):
-2.9172 3.9968 7.1711 7.4604 8.3464 15.3043 18.0538 18.7541
19.0441
k = 0.1527 0.7932 0.0560 band energies (ev):
-0.3751 0.9641 4.4461 6.0046 11.0653 15.1994 17.2976 20.9347
21.7569
k = 0.0000 0.5288 0.1680 band energies (ev):
-2.2903 1.7019 6.5289 8.0228 11.8562 14.2372 17.7069 18.3840
19.3295
k = 0.6106 0.0000-0.2800 band energies (ev):
-1.1640 3.0836 3.8570 6.8030 7.7484 14.7688 19.5647 20.3692
23.1343
k = 0.0000 0.0000 0.5040 band energies (ev):
-2.8169 1.6502 10.3128 10.3128 12.3525 12.3525 13.0777 14.4462
22.4467
k = 0.4580 0.7932 0.1680 band energies (ev):
-0.6794 0.4822 5.0993 8.4642 9.8431 14.8399 17.0573 20.0054
21.1639
the Fermi energy is 12.4079 ev
total energy = -25.42419609 Ry
Harris-Foulkes estimate = -25.42423021 Ry
estimated scf accuracy < 0.00009715 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.72E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.7 secs
k = 0.0000-0.0000 0.1680 band energies (ev):
-5.0680 7.7127 9.9901 9.9901 12.4411 16.3708 16.3708 17.1048
18.3755
k =-0.1527-0.2644 0.2800 band energies (ev):
-3.6434 3.1640 8.1446 11.7502 11.8334 12.9861 14.5879 18.5409
18.9359
k = 0.3053 0.5288-0.0560 band energies (ev):
-1.6007 -0.1137 8.9135 9.2423 10.5759 13.8512 15.7904 16.8514
22.1007
k = 0.1527 0.2644 0.0560 band energies (ev):
-4.3912 5.1553 8.7612 9.7773 11.8728 15.4733 17.1069 17.2169
17.8631
k =-0.3053 0.0000 0.3920 band energies (ev):
-2.9249 3.9864 7.1660 7.4544 8.3394 15.3062 18.0456 18.7450
19.0327
k = 0.1527 0.7932 0.0560 band energies (ev):
-0.3841 0.9552 4.4422 5.9995 11.0573 15.1909 17.2983 20.9238
21.7448
k = 0.0000 0.5288 0.1680 band energies (ev):
-2.2980 1.6929 6.5238 8.0172 11.8475 14.2298 17.7020 18.3798
19.3206
k = 0.6106 0.0000-0.2800 band energies (ev):
-1.1728 3.0734 3.8532 6.7973 7.7416 14.7707 19.5545 20.3577
23.1203
k = 0.0000 0.0000 0.5040 band energies (ev):
-2.8245 1.6416 10.3058 10.3058 12.3460 12.3460 13.0713 14.4400
22.4426
k = 0.4580 0.7932 0.1680 band energies (ev):
-0.6876 0.4731 5.0952 8.4584 9.8371 14.8311 17.0487 19.9980
21.1594
the Fermi energy is 12.4004 ev
total energy = -25.42418775 Ry
Harris-Foulkes estimate = -25.42419846 Ry
estimated scf accuracy < 0.00002150 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.15E-07, avg # of iterations = 2.0
total cpu time spent up to now is 3.8 secs
k = 0.0000-0.0000 0.1680 band energies (ev):
-5.0747 7.7024 9.9825 9.9825 12.4309 16.3643 16.3643 17.0972
18.3756
k =-0.1527-0.2644 0.2800 band energies (ev):
-3.6503 3.1556 8.1387 11.7424 11.8276 12.9802 14.5798 18.5332
18.9355
k = 0.3053 0.5288-0.0560 band energies (ev):
-1.6079 -0.1212 8.9079 9.2366 10.5699 13.8442 15.7842 16.8441
22.0983
k = 0.1527 0.2644 0.0560 band energies (ev):
-4.3980 5.1461 8.7548 9.7699 11.8670 15.4636 17.1069 17.2098
17.8555
k =-0.3053 0.0000 0.3920 band energies (ev):
-2.9320 3.9768 7.1613 7.4488 8.3329 15.3079 18.0380 18.7367
19.0223
k = 0.1527 0.7932 0.0560 band energies (ev):
-0.3923 0.9470 4.4385 5.9949 11.0499 15.1830 17.2990 20.9138
21.7337
k = 0.0000 0.5288 0.1680 band energies (ev):
-2.3051 1.6845 6.5190 8.0121 11.8396 14.2230 17.6975 18.3761
19.3125
k = 0.6106 0.0000-0.2800 band energies (ev):
-1.1809 3.0641 3.8497 6.7920 7.7353 14.7724 19.5452 20.3472
23.1074
k = 0.0000 0.0000 0.5040 band energies (ev):
-2.8314 1.6337 10.2994 10.2994 12.3400 12.3400 13.0654 14.4344
22.4390
k = 0.4580 0.7932 0.1680 band energies (ev):
-0.6951 0.4647 5.0913 8.4530 9.8315 14.8231 17.0409 19.9913
21.1554
the Fermi energy is 12.3934 ev
total energy = -25.42419030 Ry
Harris-Foulkes estimate = -25.42419037 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.40E-09, avg # of iterations = 2.7
total cpu time spent up to now is 3.8 secs
End of self-consistent calculation
k = 0.0000-0.0000 0.1680 ( 531 PWs) bands (ev):
-5.0743 7.7031 9.9830 9.9830 12.4315 16.3647 16.3647 17.0977
18.3755
k =-0.1527-0.2644 0.2800 ( 522 PWs) bands (ev):
-3.6499 3.1561 8.1390 11.7429 11.8279 12.9806 14.5803 18.5337
18.9355
k = 0.3053 0.5288-0.0560 ( 520 PWs) bands (ev):
-1.6074 -0.1207 8.9082 9.2369 10.5703 13.8446 15.7846 16.8446
22.0984
k = 0.1527 0.2644 0.0560 ( 525 PWs) bands (ev):
-4.3976 5.1467 8.7552 9.7704 11.8674 15.4642 17.1069 17.2102
17.8560
k =-0.3053 0.0000 0.3920 ( 519 PWs) bands (ev):
-2.9316 3.9774 7.1615 7.4491 8.3333 15.3078 18.0385 18.7373
19.0230
k = 0.1527 0.7932 0.0560 ( 510 PWs) bands (ev):
-0.3918 0.9475 4.4387 5.9951 11.0503 15.1835 17.2989 20.9144
21.7344
k = 0.0000 0.5288 0.1680 ( 521 PWs) bands (ev):
-2.3047 1.6851 6.5193 8.0124 11.8401 14.2234 17.6978 18.3763
19.3130
k = 0.6106 0.0000-0.2800 ( 510 PWs) bands (ev):
-1.1804 3.0647 3.8499 6.7923 7.7357 14.7722 19.5458 20.3478
23.1082
k = 0.0000 0.0000 0.5040 ( 522 PWs) bands (ev):
-2.8310 1.6342 10.2998 10.2998 12.3403 12.3403 13.0657 14.4348
22.4392
k = 0.4580 0.7932 0.1680 ( 520 PWs) bands (ev):
-0.6946 0.4652 5.0915 8.4533 9.8318 14.8236 17.0414 19.9917
21.1556
the Fermi energy is 12.3938 ev
! total energy = -25.42419036 Ry
Harris-Foulkes estimate = -25.42419037 Ry
estimated scf accuracy < 5.8E-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 0.00046457
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00046457
Total force = 0.000657 Total SCF correction = 0.000004
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 396.19
0.00260075 -0.00000000 -0.00000000 382.58 -0.00 -0.00
0.00000000 0.00260075 -0.00000000 0.00 382.58 -0.00
-0.00000000 0.00000000 0.00287828 -0.00 0.00 423.41
Entering Dynamics; it = 7 time = 0.04356 pico-seconds
new lattice vectors (alat unit) :
0.523466261 0.000000000 0.740145332
-0.261732978 0.453335021 0.740145363
-0.261732978 -0.453335021 0.740145363
new unit-cell volume = 181.5360 (a.u.)^3
new positions in cryst coord
As 0.250107314 0.250107325 0.250107325
As -0.250107314 -0.250107325 -0.250107325
new positions in cart coord (alat unit)
As 0.000000070 0.000000000 0.555347314
As -0.000000070 -0.000000000 -0.555347314
Ekin = 0.01525950 Ry T = 2755.1 K Etot = -24.73436848
new unit-cell volume = 181.53597 a.u.^3 ( 26.90086 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.523466261 0.000000000 0.740145332
-0.261732978 0.453335021 0.740145363
-0.261732978 -0.453335021 0.740145363
ATOMIC_POSITIONS (crystal)
As 0.250107314 0.250107325 0.250107325
As -0.250107314 -0.250107325 -0.250107325
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.06760, renormalised to 10.00000
total cpu time spent up to now is 4.0 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 = 5.4
total cpu time spent up to now is 4.1 secs
k = 0.0000 0.0000 0.1689 band energies (ev):
-4.3201 9.1135 11.8217 11.8217 15.0182 18.4100 18.4100 19.5805
20.4480
k =-0.1592-0.2757 0.2815 band energies (ev):
-2.8005 4.6847 9.2038 13.5511 13.5782 15.0601 17.0734 20.4914
21.3911
k = 0.3184 0.5515-0.0563 band energies (ev):
-0.5081 1.0330 10.1061 10.8412 12.4279 15.5980 18.0186 18.5602
23.5961
k = 0.1592 0.2757 0.0563 band energies (ev):
-3.5636 6.8848 10.4221 11.2320 13.4757 17.6416 18.6357 19.1142
20.1063
k =-0.3184 0.0000 0.3941 band energies (ev):
-2.0572 5.2990 8.6548 9.0746 9.9437 17.0338 20.3852 21.4222
21.9820
k = 0.1592 0.8272 0.0563 band energies (ev):
0.7466 2.3121 5.6562 7.0666 12.7587 17.3886 19.4163 23.1594
24.1025
k = 0.0000 0.5515 0.1689 band energies (ev):
-1.2853 3.1046 7.8213 9.3820 13.3645 15.8501 19.7902 20.8340
21.7724
k = 0.6368 0.0000-0.2815 band energies (ev):
-0.0357 4.5009 4.8908 8.3316 9.2076 16.2778 21.7037 22.8818
25.7160
k = 0.0000 0.0000 0.5067 band energies (ev):
-2.0319 2.5885 12.1782 12.1782 14.2793 14.2793 15.7561 17.0889
24.7966
k = 0.4776 0.8272 0.1689 band energies (ev):
0.2486 1.5333 6.4190 10.1034 11.8316 16.9717 19.9242 22.2796
23.4157
the Fermi energy is 14.3419 ev
total energy = -25.36325965 Ry
Harris-Foulkes estimate = -24.63628430 Ry
estimated scf accuracy < 0.00147224 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.47E-05, avg # of iterations = 3.3
total cpu time spent up to now is 4.2 secs
k = 0.0000 0.0000 0.1689 band energies (ev):
-4.5128 9.0073 11.6978 11.6978 14.9466 18.2313 18.2313 19.3896
19.6698
k =-0.1592-0.2757 0.2815 band energies (ev):
-2.9886 4.5506 8.9893 13.3580 13.4546 14.8342 16.8925 20.3169
21.0098
k = 0.3184 0.5515-0.0563 band energies (ev):
-0.6852 0.8640 9.8834 10.6477 12.2191 15.4381 17.7825 18.3526
23.2565
k = 0.1592 0.2757 0.0563 band energies (ev):
-3.7541 6.7700 10.2516 11.0836 13.2584 17.4654 18.2623 18.9463
19.9230
k =-0.3184 0.0000 0.3941 band energies (ev):
-2.2393 5.1817 8.4114 8.8780 9.7725 16.5547 20.2437 21.2659
21.9160
k = 0.1592 0.8272 0.0563 band energies (ev):
0.6005 2.1711 5.3805 6.8162 12.5989 17.2547 18.9889 23.0108
23.7651
k = 0.0000 0.5515 0.1689 band energies (ev):
-1.4649 2.9654 7.5807 9.1488 13.2172 15.6584 19.4448 20.6317
21.6216
k = 0.6368 0.0000-0.2815 band energies (ev):
-0.1834 4.3824 4.6060 8.1246 9.0279 15.7919 21.6094 22.7827
25.6982
k = 0.0000 0.0000 0.5067 band energies (ev):
-2.2174 2.4271 12.0108 12.0108 14.0932 14.0932 15.4993 16.8259
24.5005
k = 0.4776 0.8272 0.1689 band energies (ev):
0.0769 1.3888 6.1528 9.8995 11.6061 16.8593 19.7531 21.9608
23.2544
the Fermi energy is 14.1558 ev
total energy = -25.36506847 Ry
Harris-Foulkes estimate = -25.36517897 Ry
estimated scf accuracy < 0.00030449 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.04E-06, avg # of iterations = 1.0
total cpu time spent up to now is 4.2 secs
k = 0.0000 0.0000 0.1689 band energies (ev):
-4.5266 8.9884 11.6804 11.6804 14.9246 18.2168 18.2168 19.3757
19.6697
k =-0.1592-0.2757 0.2815 band energies (ev):
-3.0026 4.5334 8.9776 13.3449 13.4369 14.8228 16.8775 20.3014
21.0069
k = 0.3184 0.5515-0.0563 band energies (ev):
-0.6998 0.8489 9.8721 10.6347 12.2068 15.4228 17.7709 18.3392
23.2515
k = 0.1592 0.2757 0.0563 band energies (ev):
-3.7680 6.7515 10.2372 11.0678 13.2467 17.4517 18.2576 18.9310
19.9083
k =-0.3184 0.0000 0.3941 band energies (ev):
-2.2537 5.1633 8.4012 8.8653 9.7578 16.5583 20.2266 21.2495
21.8934
k = 0.1592 0.8272 0.0563 band energies (ev):
0.5839 2.1542 5.3724 6.8067 12.5834 17.2376 18.9893 22.9945
23.7586
k = 0.0000 0.5515 0.1689 band energies (ev):
-1.4794 2.9484 7.5706 9.1381 13.2010 15.6448 19.4408 20.6172
21.6046
k = 0.6368 0.0000-0.2815 band energies (ev):
-0.1999 4.3641 4.5984 8.1125 9.0138 15.7959 21.5891 22.7624
25.6717
k = 0.0000 0.0000 0.5067 band energies (ev):
-2.2316 2.4116 11.9961 11.9961 14.0795 14.0795 15.4891 16.8161
24.4916
k = 0.4776 0.8272 0.1689 band energies (ev):
0.0620 1.3721 6.1441 9.8872 11.5945 16.8409 19.7376 21.9547
23.2376
the Fermi energy is 14.1422 ev
total energy = -25.36505156 Ry
Harris-Foulkes estimate = -25.36507732 Ry
estimated scf accuracy < 0.00005381 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.38E-07, avg # of iterations = 2.0
total cpu time spent up to now is 4.3 secs
k = 0.0000 0.0000 0.1689 band energies (ev):
-4.5375 8.9736 11.6667 11.6667 14.9074 18.2052 18.2052 19.3650
19.6697
k =-0.1592-0.2757 0.2815 band energies (ev):
-3.0137 4.5197 8.9684 13.3345 13.4230 14.8138 16.8658 20.2893
21.0046
k = 0.3184 0.5515-0.0563 band energies (ev):
-0.7114 0.8370 9.8632 10.6243 12.1971 15.4106 17.7618 18.3286
23.2475
k = 0.1592 0.2757 0.0563 band energies (ev):
-3.7790 6.7369 10.2257 11.0554 13.2374 17.4408 18.2541 18.9189
19.8969
k =-0.3184 0.0000 0.3941 band energies (ev):
-2.2650 5.1489 8.3931 8.8551 9.7463 16.5611 20.2131 21.2368
21.8758
k = 0.1592 0.8272 0.0563 band energies (ev):
0.5708 2.1408 5.3660 6.7992 12.5711 17.2240 18.9896 22.9816
23.7536
k = 0.0000 0.5515 0.1689 band energies (ev):
-1.4909 2.9350 7.5626 9.1296 13.1883 15.6341 19.4376 20.6058
21.5913
k = 0.6368 0.0000-0.2815 band energies (ev):
-0.2130 4.3497 4.5925 8.1029 9.0027 15.7989 21.5731 22.7466
25.6510
k = 0.0000 0.0000 0.5067 band energies (ev):
-2.2427 2.3993 11.9845 11.9845 14.0687 14.0687 15.4811 16.8085
24.4847
k = 0.4776 0.8272 0.1689 band energies (ev):
0.0502 1.3590 6.1373 9.8774 11.5853 16.8263 19.7255 21.9499
23.2245
the Fermi energy is 14.1313 ev
total energy = -25.36505779 Ry
Harris-Foulkes estimate = -25.36505811 Ry
estimated scf accuracy < 0.00000087 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.66E-09, avg # of iterations = 2.4
total cpu time spent up to now is 4.4 secs
k = 0.0000 0.0000 0.1689 band energies (ev):
-4.5369 8.9744 11.6675 11.6675 14.9084 18.2059 18.2059 19.3656
19.6696
k =-0.1592-0.2757 0.2815 band energies (ev):
-3.0130 4.5206 8.9690 13.3351 13.4238 14.8143 16.8665 20.2900
21.0047
k = 0.3184 0.5515-0.0563 band energies (ev):
-0.7107 0.8377 9.8637 10.6249 12.1976 15.4113 17.7624 18.3293
23.2477
k = 0.1592 0.2757 0.0563 band energies (ev):
-3.7783 6.7378 10.2264 11.0561 13.2379 17.4414 18.2543 18.9196
19.8976
k =-0.3184 0.0000 0.3941 band energies (ev):
-2.2643 5.1497 8.3936 8.8557 9.7470 16.5609 20.2139 21.2375
21.8769
k = 0.1592 0.8272 0.0563 band energies (ev):
0.5715 2.1416 5.3664 6.7996 12.5718 17.2249 18.9895 22.9824
23.7539
k = 0.0000 0.5515 0.1689 band energies (ev):
-1.4902 2.9358 7.5630 9.1301 13.1890 15.6347 19.4377 20.6065
21.5921
k = 0.6368 0.0000-0.2815 band energies (ev):
-0.2122 4.3505 4.5928 8.1034 9.0033 15.7987 21.5741 22.7476
25.6523
k = 0.0000 0.0000 0.5067 band energies (ev):
-2.2421 2.4001 11.9852 11.9852 14.0693 14.0693 15.4816 16.8089
24.4852
k = 0.4776 0.8272 0.1689 band energies (ev):
0.0509 1.3598 6.1376 9.8779 11.5859 16.8271 19.7262 21.9501
23.2253
the Fermi energy is 14.1320 ev
total energy = -25.36505789 Ry
Harris-Foulkes estimate = -25.36505802 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.31E-09, avg # of iterations = 1.7
total cpu time spent up to now is 4.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1689 ( 531 PWs) bands (ev):
-4.5362 8.9753 11.6682 11.6682 14.9095 18.2065 18.2065 19.3663
19.6696
k =-0.1592-0.2757 0.2815 ( 522 PWs) bands (ev):
-3.0124 4.5213 8.9694 13.3357 13.4246 14.8148 16.8672 20.2907
21.0048
k = 0.3184 0.5515-0.0563 ( 520 PWs) bands (ev):
-0.7101 0.8384 9.8641 10.6255 12.1982 15.4120 17.7629 18.3299
23.2479
k = 0.1592 0.2757 0.0563 ( 525 PWs) bands (ev):
-3.7777 6.7386 10.2270 11.0568 13.2384 17.4420 18.2544 18.9203
19.8982
k =-0.3184 0.0000 0.3941 ( 519 PWs) bands (ev):
-2.2637 5.1506 8.3940 8.8562 9.7476 16.5606 20.2147 21.2383
21.8780
k = 0.1592 0.8272 0.0563 ( 510 PWs) bands (ev):
0.5723 2.1424 5.3667 6.8000 12.5725 17.2256 18.9894 22.9831
23.7541
k = 0.0000 0.5515 0.1689 ( 521 PWs) bands (ev):
-1.4896 2.9366 7.5634 9.1305 13.1898 15.6353 19.4379 20.6072
21.5929
k = 0.6368 0.0000-0.2815 ( 510 PWs) bands (ev):
-0.2114 4.3514 4.5930 8.1039 9.0040 15.7984 21.5750 22.7486
25.6536
k = 0.0000 0.0000 0.5067 ( 522 PWs) bands (ev):
-2.2415 2.4008 11.9858 11.9858 14.0699 14.0699 15.4820 16.8094
24.4855
k = 0.4776 0.8272 0.1689 ( 520 PWs) bands (ev):
0.0516 1.3605 6.1380 9.8784 11.5864 16.8280 19.7269 21.9504
23.2260
the Fermi energy is 14.1325 ev
! total energy = -25.36505792 Ry
Harris-Foulkes estimate = -25.36505792 Ry
estimated scf accuracy < 1.6E-09 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00058647
atom 2 type 1 force = 0.00000000 0.00000000 0.00058647
Total force = 0.000829 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 660.59
0.00452777 0.00000000 -0.00000000 666.06 0.00 -0.00
0.00000000 0.00452777 0.00000000 0.00 666.06 0.00
-0.00000000 0.00000000 0.00441635 -0.00 0.00 649.67
Entering Dynamics; it = 8 time = 0.05082 pico-seconds
new lattice vectors (alat unit) :
0.536552590 0.000000000 0.757851390
-0.268276149 0.464668117 0.757851429
-0.268276149 -0.464668117 0.757851429
new unit-cell volume = 195.2886 (a.u.)^3
new positions in cryst coord
As 0.250096091 0.250096102 0.250096102
As -0.250096091 -0.250096102 -0.250096102
new positions in cart coord (alat unit)
As 0.000000067 0.000000000 0.568607046
As -0.000000067 -0.000000000 -0.568607046
Ekin = 0.01402024 Ry T = 2431.8 K Etot = -24.73400934
new unit-cell volume = 195.28863 a.u.^3 ( 28.93879 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.536552590 0.000000000 0.757851390
-0.268276149 0.464668117 0.757851429
-0.268276149 -0.464668117 0.757851429
ATOMIC_POSITIONS (crystal)
As 0.250096091 0.250096102 0.250096102
As -0.250096091 -0.250096102 -0.250096102
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.70419, renormalised to 10.00000
total cpu time spent up to now is 4.6 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.2
total cpu time spent up to now is 4.7 secs
k = 0.0000 0.0000 0.1649 band energies (ev):
-5.1385 7.5617 10.3670 10.3670 12.8457 16.5737 16.5737 17.5270
18.1182
k =-0.1553-0.2690 0.2749 band energies (ev):
-3.6928 3.3650 7.8486 11.9918 12.0332 13.2566 14.9258 18.4519
19.2791
k = 0.3106 0.5380-0.0550 band energies (ev):
-1.5231 -0.0639 8.6691 9.4241 10.7718 13.9458 15.9286 16.5359
21.4636
k = 0.1553 0.2690 0.0550 band energies (ev):
-4.4194 5.4240 9.0324 9.7177 11.8532 15.5405 16.7039 17.2512
18.0462
k =-0.3106 0.0000 0.3849 band energies (ev):
-2.9903 3.9231 7.2583 7.7479 8.4531 15.1894 18.4535 19.2942
19.7157
k = 0.1553 0.8070 0.0550 band energies (ev):
-0.3590 1.1171 4.4443 5.8019 11.1251 15.5492 17.4665 20.9952
21.9455
k = 0.0000 0.5380 0.1649 band energies (ev):
-2.2600 1.8688 6.5161 7.9650 11.7387 14.0819 17.7825 18.6895
19.6630
k = 0.6213 0.0000-0.2749 band energies (ev):
-1.1030 3.1583 3.7180 7.0427 7.7491 14.4672 19.7202 20.6945
23.4054
k = 0.0000 0.0000 0.4948 band energies (ev):
-2.9595 1.4165 10.6931 10.6931 12.6789 12.6789 13.6429 14.9852
22.4399
k = 0.4659 0.8070 0.1649 band energies (ev):
-0.8033 0.3909 5.1698 8.7193 10.1547 15.2515 17.7202 20.2178
21.2243
the Fermi energy is 12.7413 ev
total energy = -25.41458134 Ry
Harris-Foulkes estimate = -25.95656744 Ry
estimated scf accuracy < 0.00034188 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.42E-06, avg # of iterations = 3.0
total cpu time spent up to now is 4.8 secs
k = 0.0000 0.0000 0.1649 band energies (ev):
-5.0166 7.6107 10.4417 10.4417 12.8797 16.6868 16.6868 17.6484
18.4191
k =-0.1553-0.2690 0.2749 band energies (ev):
-3.5752 3.4386 7.9905 12.0995 12.1253 13.4067 15.0309 18.5595
19.5582
k = 0.3106 0.5380-0.0550 band energies (ev):
-1.4149 0.0375 8.8174 9.5501 10.9098 14.0461 16.0805 16.6635
21.7062
k = 0.1553 0.2690 0.0550 band energies (ev):
-4.2996 5.4812 9.1413 9.8123 11.9970 15.6059 17.0115 17.3560
18.1613
k =-0.3106 0.0000 0.3849 band energies (ev):
-2.8779 3.9818 7.4225 7.8764 8.5663 15.5340 18.5385 19.3885
19.7420
k = 0.1553 0.8070 0.0550 band energies (ev):
-0.2749 1.1965 4.6335 5.9715 11.2260 15.6303 17.7732 21.0621
22.2059
k = 0.0000 0.5380 0.1649 band energies (ev):
-2.1496 1.9467 6.6784 8.1214 11.8303 14.2053 17.9776 18.8666
19.7522
k = 0.6213 0.0000-0.2749 band energies (ev):
-1.0175 3.2179 3.9143 7.1790 7.8691 14.8166 19.7703 20.7463
23.3972
k = 0.0000 0.0000 0.4948 band energies (ev):
-2.8441 1.5114 10.7995 10.7995 12.7991 12.7991 13.8071 15.1591
22.6564
k = 0.4659 0.8070 0.1649 band energies (ev):
-0.6999 0.4734 5.3517 8.8531 10.3046 15.3171 17.8223 20.4212
21.3438
the Fermi energy is 12.8498 ev
total energy = -25.41565769 Ry
Harris-Foulkes estimate = -25.41575480 Ry
estimated scf accuracy < 0.00030851 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.09E-06, avg # of iterations = 1.0
total cpu time spent up to now is 4.9 secs
k = 0.0000 0.0000 0.1649 band energies (ev):
-5.0058 7.6262 10.4545 10.4545 12.8970 16.6978 16.6978 17.6601
18.4187
k =-0.1553-0.2690 0.2749 band energies (ev):
-3.5641 3.4524 7.9995 12.1122 12.1354 13.4159 15.0436 18.5717
19.5596
k = 0.3106 0.5380-0.0550 band energies (ev):
-1.4032 0.0496 8.8261 9.5598 10.9196 14.0576 16.0902 16.6744
21.7094
k = 0.1553 0.2690 0.0550 band energies (ev):
-4.2887 5.4961 9.1520 9.8245 12.0061 15.6211 17.0103 17.3676
18.1733
k =-0.3106 0.0000 0.3849 band energies (ev):
-2.8665 3.9967 7.4302 7.8858 8.5772 15.5308 18.5515 19.4020
19.7597
k = 0.1553 0.8070 0.0550 band energies (ev):
-0.2617 1.2100 4.6395 5.9787 11.2377 15.6435 17.7724 21.0775
22.2079
k = 0.0000 0.5380 0.1649 band energies (ev):
-2.1381 1.9603 6.6860 8.1296 11.8427 14.2159 17.9851 18.8733
19.7657
k = 0.6213 0.0000-0.2749 band energies (ev):
-1.0043 3.2328 3.9199 7.1879 7.8797 14.8132 19.7857 20.7626
23.4177
k = 0.0000 0.0000 0.4948 band energies (ev):
-2.8329 1.5239 10.8105 10.8105 12.8093 12.8093 13.8164 15.1678
22.6626
k = 0.4659 0.8070 0.1649 band energies (ev):
-0.6879 0.4867 5.3582 8.8623 10.3137 15.3308 17.8352 20.4278
21.3549
the Fermi energy is 12.8619 ev
total energy = -25.41561196 Ry
Harris-Foulkes estimate = -25.41566277 Ry
estimated scf accuracy < 0.00009590 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.59E-07, avg # of iterations = 2.0
total cpu time spent up to now is 4.9 secs
k = 0.0000 0.0000 0.1649 band energies (ev):
-4.9896 7.6491 10.4739 10.4739 12.9223 16.7145 16.7145 17.6771
18.4181
k =-0.1553-0.2690 0.2749 band energies (ev):
-3.5477 3.4730 8.0127 12.1309 12.1510 13.4295 15.0623 18.5898
19.5618
k = 0.3106 0.5380-0.0550 band energies (ev):
-1.3859 0.0675 8.8390 9.5743 10.9341 14.0749 16.1045 16.6906
21.7144
k = 0.1553 0.2690 0.0550 band energies (ev):
-4.2724 5.5183 9.1681 9.8423 12.0196 15.6436 17.0088 17.3851
18.1908
k =-0.3106 0.0000 0.3849 band energies (ev):
-2.8495 4.0188 7.4417 7.9001 8.5935 15.5264 18.5710 19.4216
19.7858
k = 0.1553 0.8070 0.0550 band energies (ev):
-0.2420 1.2301 4.6485 5.9895 11.2553 15.6632 17.7714 21.1002
22.2111
k = 0.0000 0.5380 0.1649 band energies (ev):
-2.1209 1.9805 6.6975 8.1417 11.8610 14.2316 17.9960 18.8835
19.7858
k = 0.6213 0.0000-0.2749 band energies (ev):
-0.9848 3.2549 3.9283 7.2014 7.8953 14.8084 19.8087 20.7865
23.4481
k = 0.0000 0.0000 0.4948 band energies (ev):
-2.8163 1.5424 10.8269 10.8269 12.8247 12.8247 13.8299 15.1803
22.6718
k = 0.4659 0.8070 0.1649 band energies (ev):
-0.6702 0.5065 5.3679 8.8761 10.3273 15.3515 17.8542 20.4374
21.3714
the Fermi energy is 12.8796 ev
total energy = -25.41562318 Ry
Harris-Foulkes estimate = -25.41562531 Ry
estimated scf accuracy < 0.00000399 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.99E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.0 secs
k = 0.0000 0.0000 0.1649 band energies (ev):
-4.9934 7.6438 10.4694 10.4694 12.9164 16.7106 16.7106 17.6731
18.4183
k =-0.1553-0.2690 0.2749 band energies (ev):
-3.5515 3.4682 8.0097 12.1266 12.1474 13.4264 15.0580 18.5856
19.5613
k = 0.3106 0.5380-0.0550 band energies (ev):
-1.3899 0.0634 8.8360 9.5710 10.9307 14.0709 16.1012 16.6869
21.7133
k = 0.1553 0.2690 0.0550 band energies (ev):
-4.2762 5.5131 9.1644 9.8382 12.0165 15.6384 17.0093 17.3811
18.1867
k =-0.3106 0.0000 0.3849 band energies (ev):
-2.8534 4.0137 7.4391 7.8968 8.5897 15.5276 18.5665 19.4170
19.7797
k = 0.1553 0.8070 0.0550 band energies (ev):
-0.2466 1.2254 4.6465 5.9870 11.2513 15.6586 17.7717 21.0949
22.2104
k = 0.0000 0.5380 0.1649 band energies (ev):
-2.1249 1.9758 6.6949 8.1389 11.8567 14.2280 17.9935 18.8812
19.7811
k = 0.6213 0.0000-0.2749 band energies (ev):
-0.9893 3.2498 3.9264 7.1984 7.8917 14.8096 19.8034 20.7809
23.4410
k = 0.0000 0.0000 0.4948 band energies (ev):
-2.8201 1.5381 10.8231 10.8231 12.8212 12.8212 13.8267 15.1773
22.6696
k = 0.4659 0.8070 0.1649 band energies (ev):
-0.6743 0.5019 5.3657 8.8729 10.3242 15.3467 17.8498 20.4352
21.3675
the Fermi energy is 12.8756 ev
total energy = -25.41562379 Ry
Harris-Foulkes estimate = -25.41562406 Ry
estimated scf accuracy < 0.00000054 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.39E-09, avg # of iterations = 1.3
total cpu time spent up to now is 5.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1649 ( 531 PWs) bands (ev):
-4.9922 7.6454 10.4708 10.4708 12.9181 16.7118 16.7118 17.6743
18.4183
k =-0.1553-0.2690 0.2749 ( 522 PWs) bands (ev):
-3.5503 3.4696 8.0106 12.1280 12.1485 13.4273 15.0593 18.5868
19.5615
k = 0.3106 0.5380-0.0550 ( 520 PWs) bands (ev):
-1.3887 0.0646 8.8370 9.5721 10.9318 14.0722 16.1022 16.6880
21.7137
k = 0.1553 0.2690 0.0550 ( 525 PWs) bands (ev):
-4.2750 5.5147 9.1655 9.8395 12.0174 15.6399 17.0093 17.3823
18.1880
k =-0.3106 0.0000 0.3849 ( 519 PWs) bands (ev):
-2.8522 4.0152 7.4400 7.8979 8.5909 15.5274 18.5679 19.4184
19.7815
k = 0.1553 0.8070 0.0550 ( 510 PWs) bands (ev):
-0.2452 1.2268 4.6471 5.9878 11.2525 15.6600 17.7718 21.0965
22.2107
k = 0.0000 0.5380 0.1649 ( 521 PWs) bands (ev):
-2.1237 1.9772 6.6957 8.1398 11.8580 14.2291 17.9943 18.8819
19.7825
k = 0.6213 0.0000-0.2749 ( 510 PWs) bands (ev):
-0.9879 3.2513 3.9270 7.1993 7.8928 14.8094 19.8050 20.7825
23.4431
k = 0.0000 0.0000 0.4948 ( 522 PWs) bands (ev):
-2.8190 1.5394 10.8243 10.8243 12.8223 12.8223 13.8277 15.1782
22.6703
k = 0.4659 0.8070 0.1649 ( 520 PWs) bands (ev):
-0.6730 0.5032 5.3664 8.8739 10.3251 15.3482 17.8511 20.4359
21.3687
the Fermi energy is 12.8768 ev
! total energy = -25.41562384 Ry
Harris-Foulkes estimate = -25.41562384 Ry
estimated scf accuracy < 4.9E-09 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.00037000
atom 2 type 1 force = 0.00000000 0.00000000 0.00037000
Total force = 0.000523 Total SCF correction = 0.000003
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 436.69
0.00300954 0.00000000 -0.00000000 442.72 0.00 -0.00
0.00000000 0.00300953 -0.00000000 0.00 442.72 -0.00
-0.00000000 0.00000000 0.00288659 -0.00 0.00 424.63
Entering Dynamics; it = 9 time = 0.05808 pico-seconds
new lattice vectors (alat unit) :
0.533147657 0.000000000 0.752912566
-0.266573688 0.461719359 0.752912605
-0.266573688 -0.461719359 0.752912605
new unit-cell volume = 191.5613 (a.u.)^3
new positions in cryst coord
As 0.250078002 0.250078013 0.250078013
As -0.250078002 -0.250078013 -0.250078013
new positions in cart coord (alat unit)
As 0.000000064 0.000000000 0.564860646
As -0.000000064 -0.000000000 -0.564860646
Ekin = 0.00322698 Ry T = 2141.9 K Etot = -24.74862419
new unit-cell volume = 191.56134 a.u.^3 ( 28.38646 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.533147657 0.000000000 0.752912566
-0.266573688 0.461719359 0.752912605
-0.266573688 -0.461719359 0.752912605
ATOMIC_POSITIONS (crystal)
As 0.250078002 0.250078013 0.250078013
As -0.250078002 -0.250078013 -0.250078013
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.80543, renormalised to 10.00000
total cpu time spent up to now is 5.2 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.2
total cpu time spent up to now is 5.3 secs
k = 0.0000 0.0000 0.1660 band energies (ev):
-4.8334 8.0235 10.8040 10.8040 13.4392 17.1364 17.1364 18.1493
18.8276
k =-0.1563-0.2707 0.2767 band energies (ev):
-3.3709 3.7714 8.3071 12.4845 12.4991 13.8312 15.5623 19.0687
20.0051
k = 0.3126 0.5415-0.0553 band energies (ev):
-1.1759 0.3014 9.1523 9.8832 11.3017 14.4536 16.5803 17.1622
22.1884
k = 0.1563 0.2707 0.0553 band energies (ev):
-4.1062 5.8581 9.4733 10.1879 12.3798 16.1486 17.4050 17.8186
18.6693
k =-0.3126 0.0000 0.3874 band energies (ev):
-2.6604 4.3403 7.7353 8.1831 8.9234 15.8900 19.0231 19.9191
20.3341
k = 0.1563 0.8122 0.0553 band energies (ev):
-0.0010 1.4942 4.8881 6.2511 11.6282 16.0926 18.1691 21.6228
22.6809
k = 0.0000 0.5415 0.1660 band energies (ev):
-1.9217 2.2556 6.9693 8.4450 12.2376 14.6370 18.4466 19.3580
20.2824
k = 0.6252 0.0000-0.2767 band energies (ev):
-0.7549 3.5650 4.1575 7.4731 8.2164 15.1639 20.2877 21.3143
24.0259
k = 0.0000 0.0000 0.4981 band energies (ev):
-2.6284 1.8016 11.1562 11.1562 13.1811 13.1811 14.3013 15.6480
23.2002
k = 0.4689 0.8122 0.1660 band energies (ev):
-0.4465 0.7592 5.6182 9.1731 10.6943 15.7534 18.3664 20.8971
21.8805
the Fermi energy is 13.2438 ev
total energy = -25.40387523 Ry
Harris-Foulkes estimate = -25.25459623 Ry
estimated scf accuracy < 0.00004237 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.24E-07, avg # of iterations = 3.0
total cpu time spent up to now is 5.4 secs
k = 0.0000 0.0000 0.1660 band energies (ev):
-4.8687 8.0080 10.7824 10.7824 13.4287 17.1040 17.1040 18.1136
18.7425
k =-0.1563-0.2707 0.2767 band energies (ev):
-3.4051 3.7494 8.2663 12.4528 12.4735 13.7880 15.5314 19.0377
19.9261
k = 0.3126 0.5415-0.0553 band energies (ev):
-1.2075 0.2717 9.1097 9.8471 11.2618 14.4248 16.5364 17.1253
22.1198
k = 0.1563 0.2707 0.0553 band energies (ev):
-4.1409 5.8406 9.4420 10.1602 12.3385 16.1285 17.3190 17.7886
18.6359
k =-0.3126 0.0000 0.3874 band energies (ev):
-2.6931 4.3224 7.6884 8.1463 8.8908 15.7924 18.9987 19.8913
20.3257
k = 0.1563 0.8122 0.0553 band energies (ev):
-0.0258 1.4706 4.8342 6.2026 11.5991 16.0689 18.0821 21.6029
22.6075
k = 0.0000 0.5415 0.1660 band energies (ev):
-1.9538 2.2325 6.9229 8.4001 12.2110 14.6015 18.3888 19.3097
20.2565
k = 0.6252 0.0000-0.2767 band energies (ev):
-0.7802 3.5468 4.1016 7.4341 8.1819 15.0650 20.2731 21.2986
24.0276
k = 0.0000 0.0000 0.4981 band energies (ev):
-2.6620 1.7737 11.1257 11.1257 13.1467 13.1467 14.2535 15.5976
23.1390
k = 0.4689 0.8122 0.1660 band energies (ev):
-0.4768 0.7348 5.5663 9.1348 10.6513 15.7344 18.3363 20.8385
21.8465
the Fermi energy is 13.2093 ev
total energy = -25.40395850 Ry
Harris-Foulkes estimate = -25.40396481 Ry
estimated scf accuracy < 0.00001812 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.81E-07, avg # of iterations = 1.0
total cpu time spent up to now is 5.5 secs
k = 0.0000 0.0000 0.1660 band energies (ev):
-4.8717 8.0037 10.7787 10.7787 13.4238 17.1008 17.1008 18.1104
18.7425
k =-0.1563-0.2707 0.2767 band energies (ev):
-3.4082 3.7455 8.2638 12.4498 12.4698 13.7854 15.5279 19.0342
19.9257
k = 0.3126 0.5415-0.0553 band energies (ev):
-1.2108 0.2683 9.1073 9.8443 11.2590 14.4215 16.5337 17.1222
22.1187
k = 0.1563 0.2707 0.0553 band energies (ev):
-4.1440 5.8364 9.4389 10.1568 12.3359 16.1243 17.3191 17.7852
18.6325
k =-0.3126 0.0000 0.3874 band energies (ev):
-2.6963 4.3182 7.6861 8.1436 8.8877 15.7932 18.9949 19.8875
20.3207
k = 0.1563 0.8122 0.0553 band energies (ev):
-0.0296 1.4668 4.8324 6.2006 11.5957 16.0651 18.0823 21.5986
22.6068
k = 0.0000 0.5415 0.1660 band energies (ev):
-1.9571 2.2286 6.9207 8.3978 12.2075 14.5985 18.3871 19.3072
20.2527
k = 0.6252 0.0000-0.2767 band energies (ev):
-0.7839 3.5427 4.0999 7.4315 8.1789 15.0659 20.2687 21.2940
24.0218
k = 0.0000 0.0000 0.4981 band energies (ev):
-2.6652 1.7701 11.1225 11.1225 13.1437 13.1437 14.2510 15.5953
23.1371
k = 0.4689 0.8122 0.1660 band energies (ev):
-0.4801 0.7310 5.5644 9.1321 10.6487 15.7304 18.3327 20.8369
21.8431
the Fermi energy is 13.2064 ev
total energy = -25.40395665 Ry
Harris-Foulkes estimate = -25.40395888 Ry
estimated scf accuracy < 0.00000434 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.34E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1660 ( 531 PWs) bands (ev):
-4.8750 7.9991 10.7748 10.7748 13.4187 17.0974 17.0974 18.1070
18.7426
k =-0.1563-0.2707 0.2767 ( 522 PWs) bands (ev):
-3.4115 3.7414 8.2611 12.4467 12.4660 13.7826 15.5242 19.0306
19.9252
k = 0.3126 0.5415-0.0553 ( 520 PWs) bands (ev):
-1.2143 0.2647 9.1047 9.8413 11.2561 14.4180 16.5309 17.1190
22.1177
k = 0.1563 0.2707 0.0553 ( 525 PWs) bands (ev):
-4.1473 5.8320 9.4357 10.1531 12.3332 16.1200 17.3192 17.7817
18.6290
k =-0.3126 0.0000 0.3874 ( 519 PWs) bands (ev):
-2.6997 4.3138 7.6838 8.1407 8.8844 15.7940 18.9910 19.8836
20.3155
k = 0.1563 0.8122 0.0553 ( 510 PWs) bands (ev):
-0.0335 1.4628 4.8306 6.1984 11.5922 16.0612 18.0824 21.5942
22.6059
k = 0.0000 0.5415 0.1660 ( 521 PWs) bands (ev):
-1.9605 2.2246 6.9183 8.3953 12.2038 14.5953 18.3853 19.3047
20.2487
k = 0.6252 0.0000-0.2767 ( 510 PWs) bands (ev):
-0.7878 3.5383 4.0982 7.4288 8.1757 15.0668 20.2640 21.2892
24.0157
k = 0.0000 0.0000 0.4981 ( 522 PWs) bands (ev):
-2.6685 1.7665 11.1192 11.1192 13.1406 13.1406 14.2483 15.5928
23.1352
k = 0.4689 0.8122 0.1660 ( 520 PWs) bands (ev):
-0.4837 0.7271 5.5624 9.1293 10.6459 15.7262 18.3289 20.8351
21.8396
the Fermi energy is 13.2033 ev
! total energy = -25.40395716 Ry
Harris-Foulkes estimate = -25.40395720 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 -0.00033450
atom 2 type 1 force = 0.00000000 0.00000000 0.00033450
Total force = 0.000473 Total SCF correction = 0.000003
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 487.79
0.00335747 0.00000000 -0.00000000 493.90 0.00 -0.00
0.00000000 0.00335747 0.00000000 0.00 493.90 0.00
-0.00000000 0.00000000 0.00323286 -0.00 0.00 475.57
Entering Dynamics; it = 10 time = 0.06534 pico-seconds
new lattice vectors (alat unit) :
0.529296293 0.000000000 0.750677639
-0.264648017 0.458383980 0.750677682
-0.264648017 -0.458383980 0.750677682
new unit-cell volume = 188.2433 (a.u.)^3
new positions in cryst coord
As 0.250052908 0.250052919 0.250052919
As -0.250052908 -0.250052919 -0.250052919
new positions in cart coord (alat unit)
As 0.000000059 0.000000000 0.563127417
As -0.000000059 -0.000000000 -0.563127417
Ekin = 0.00062720 Ry T = 1906.4 K Etot = -24.75222607
new unit-cell volume = 188.24329 a.u.^3 ( 27.89478 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.529296293 0.000000000 0.750677639
-0.264648017 0.458383980 0.750677682
-0.264648017 -0.458383980 0.750677682
ATOMIC_POSITIONS (crystal)
As 0.250052908 0.250052919 0.250052919
As -0.250052908 -0.250052919 -0.250052919
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.82374, renormalised to 10.00000
total cpu time spent up to now is 5.7 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.3
total cpu time spent up to now is 5.8 secs
k = 0.0000 0.0000 0.1665 band energies (ev):
-4.7291 8.2928 11.1162 11.1162 13.9227 17.4947 17.4947 18.5744
19.0780
k =-0.1574-0.2727 0.2775 band energies (ev):
-3.2469 4.0313 8.4927 12.7812 12.8118 14.1756 15.9981 19.4342
20.3830
k = 0.3149 0.5454-0.0555 band energies (ev):
-1.0073 0.4865 9.3592 10.1452 11.6094 14.7643 16.9673 17.4892
22.4626
k = 0.1574 0.2727 0.0555 band energies (ev):
-3.9883 6.1624 9.7464 10.4486 12.6546 16.5521 17.6399 18.1653
19.0699
k =-0.3149 0.0000 0.3885 band energies (ev):
-2.5278 4.5823 7.9678 8.4382 9.2006 16.1279 19.4354 20.3836
20.8682
k = 0.1574 0.8181 0.0555 band energies (ev):
0.1891 1.7215 5.0618 6.4190 11.9287 16.4781 18.4793 22.0421
22.9964
k = 0.0000 0.5454 0.1665 band energies (ev):
-1.7671 2.4940 7.1708 8.6675 12.5172 14.9337 18.7923 19.7733
20.7218
k = 0.6298 0.0000-0.2775 band energies (ev):
-0.5678 3.8198 4.3035 7.7115 8.4681 15.3721 20.6919 21.7782
24.5249
k = 0.0000 0.0000 0.4995 band energies (ev):
-2.5063 1.9716 11.4641 11.4641 13.5020 13.5020 14.7417 16.0786
23.6035
k = 0.4723 0.8181 0.1665 band energies (ev):
-0.2916 0.9439 5.8121 9.4345 11.0178 16.1289 18.8591 21.2421
22.3218
the Fermi energy is 13.5647 ev
total energy = -25.39223101 Ry
Harris-Foulkes estimate = -25.25573785 Ry
estimated scf accuracy < 0.00003552 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.55E-07, avg # of iterations = 3.0
total cpu time spent up to now is 5.9 secs
k = 0.0000 0.0000 0.1665 band energies (ev):
-4.7624 8.2766 11.0954 11.0954 13.9127 17.4638 17.4638 18.5415
19.0015
k =-0.1574-0.2727 0.2775 band energies (ev):
-3.2792 4.0098 8.4545 12.7470 12.7913 14.1357 15.9682 19.4043
20.3123
k = 0.3149 0.5454-0.0555 band energies (ev):
-1.0374 0.4580 9.3196 10.1112 11.5728 14.7367 16.9262 17.4535
22.3998
k = 0.1574 0.2727 0.0555 band energies (ev):
-4.0211 6.1447 9.7168 10.4232 12.6161 16.5296 17.5631 18.1364
19.0384
k =-0.3149 0.0000 0.3885 band energies (ev):
-2.5589 4.5640 7.9244 8.4037 9.1707 16.0393 19.4118 20.3575
20.8595
k = 0.1574 0.8181 0.0555 band energies (ev):
0.1650 1.6986 5.0121 6.3741 11.9010 16.4558 18.4006 22.0204
22.9310
k = 0.0000 0.5454 0.1665 band energies (ev):
-1.7977 2.4714 7.1279 8.6259 12.4918 14.9001 18.7353 19.7325
20.6968
k = 0.6298 0.0000-0.2775 band energies (ev):
-0.5922 3.8013 4.2520 7.6750 8.4365 15.2821 20.6769 21.7626
24.5245
k = 0.0000 0.0000 0.4995 band energies (ev):
-2.5381 1.9445 11.4352 11.4352 13.4696 13.4696 14.6974 16.0324
23.5488
k = 0.4723 0.8181 0.1665 band energies (ev):
-0.3206 0.9200 5.7643 9.3986 10.9780 16.1104 18.8308 21.1848
22.2937
the Fermi energy is 13.5322 ev
total energy = -25.39229725 Ry
Harris-Foulkes estimate = -25.39230220 Ry
estimated scf accuracy < 0.00001422 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.42E-07, avg # of iterations = 1.0
total cpu time spent up to now is 6.0 secs
k = 0.0000 0.0000 0.1665 band energies (ev):
-4.7652 8.2728 11.0920 11.0920 13.9084 17.4609 17.4609 18.5387
19.0016
k =-0.1574-0.2727 0.2775 band energies (ev):
-3.2820 4.0063 8.4523 12.7445 12.7879 14.1335 15.9651 19.4012
20.3118
k = 0.3149 0.5454-0.0555 band energies (ev):
-1.0403 0.4550 9.3174 10.1087 11.5704 14.7337 16.9238 17.4508
22.3989
k = 0.1574 0.2727 0.0555 band energies (ev):
-4.0238 6.1410 9.7140 10.4201 12.6138 16.5261 17.5631 18.1334
19.0355
k =-0.3149 0.0000 0.3885 band energies (ev):
-2.5617 4.5603 7.9224 8.4012 9.1678 16.0400 19.4084 20.3542
20.8550
k = 0.1574 0.8181 0.0555 band energies (ev):
0.1617 1.6952 5.0106 6.3722 11.8980 16.4524 18.4007 22.0168
22.9302
k = 0.0000 0.5454 0.1665 band energies (ev):
-1.8006 2.4680 7.1259 8.6238 12.4887 14.8975 18.7340 19.7301
20.6934
k = 0.6298 0.0000-0.2775 band energies (ev):
-0.5955 3.7977 4.2506 7.6727 8.4338 15.2829 20.6729 21.7586
24.5193
k = 0.0000 0.0000 0.4995 band energies (ev):
-2.5409 1.9414 11.4324 11.4324 13.4669 13.4669 14.6952 16.0303
23.5471
k = 0.4723 0.8181 0.1665 band energies (ev):
-0.3236 0.9167 5.7626 9.3962 10.9757 16.1069 18.8277 21.1835
22.2905
the Fermi energy is 13.5296 ev
total energy = -25.39229588 Ry
Harris-Foulkes estimate = -25.39229756 Ry
estimated scf accuracy < 0.00000332 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.32E-08, avg # of iterations = 2.0
total cpu time spent up to now is 6.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1665 ( 531 PWs) bands (ev):
-4.7679 8.2690 11.0886 11.0886 13.9039 17.4580 17.4580 18.5359
19.0016
k =-0.1574-0.2727 0.2775 ( 522 PWs) bands (ev):
-3.2848 4.0028 8.4500 12.7419 12.7844 14.1312 15.9620 19.3981
20.3114
k = 0.3149 0.5454-0.0555 ( 520 PWs) bands (ev):
-1.0432 0.4519 9.3152 10.1061 11.5679 14.7307 16.9214 17.4481
22.3980
k = 0.1574 0.2727 0.0555 ( 525 PWs) bands (ev):
-4.0266 6.1372 9.7111 10.4170 12.6115 16.5225 17.5630 18.1303
19.0325
k =-0.3149 0.0000 0.3885 ( 519 PWs) bands (ev):
-2.5646 4.5566 7.9204 8.3987 9.1649 16.0408 19.4050 20.3509
20.8504
k = 0.1574 0.8181 0.0555 ( 510 PWs) bands (ev):
0.1583 1.6918 5.0090 6.3704 11.8950 16.4490 18.4009 22.0131
22.9294
k = 0.0000 0.5454 0.1665 ( 521 PWs) bands (ev):
-1.8035 2.4645 7.1239 8.6217 12.4855 14.8948 18.7327 19.7277
20.6900
k = 0.6298 0.0000-0.2775 ( 510 PWs) bands (ev):
-0.5988 3.7939 4.2491 7.6703 8.4310 15.2837 20.6689 21.7545
24.5140
k = 0.0000 0.0000 0.4995 ( 522 PWs) bands (ev):
-2.5438 1.9383 11.4294 11.4294 13.4642 13.4642 14.6930 16.0283
23.5454
k = 0.4723 0.8181 0.1665 ( 520 PWs) bands (ev):
-0.3266 0.9134 5.7609 9.3938 10.9734 16.1032 18.8245 21.1822
22.2872
the Fermi energy is 13.5269 ev
! total energy = -25.39229626 Ry
Harris-Foulkes estimate = -25.39229629 Ry
estimated scf accuracy < 0.00000006 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 -0.00024689
atom 2 type 1 force = 0.00000000 0.00000000 0.00024689
Total force = 0.000349 Total SCF correction = 0.000001
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 540.05
0.00372958 0.00000000 -0.00000000 548.64 0.00 -0.00
-0.00000000 0.00372958 0.00000000 -0.00 548.64 0.00
-0.00000000 0.00000000 0.00355437 -0.00 0.00 522.87
Entering Dynamics; it = 11 time = 0.07260 pico-seconds
new lattice vectors (alat unit) :
0.532682837 0.000000000 0.751783502
-0.266341285 0.461316812 0.751783546
-0.266341285 -0.461316812 0.751783546
new unit-cell volume = 190.9407 (a.u.)^3
new positions in cryst coord
As 0.250022519 0.250022530 0.250022530
As -0.250022519 -0.250022530 -0.250022530
new positions in cart coord (alat unit)
As 0.000000061 0.000000000 0.563888453
As -0.000000061 -0.000000000 -0.563888453
Ekin = 0.00032163 Ry T = 1716.9 K Etot = -24.75214858
new unit-cell volume = 190.94070 a.u.^3 ( 28.29449 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.532682837 0.000000000 0.751783502
-0.266341285 0.461316812 0.751783546
-0.266341285 -0.461316812 0.751783546
ATOMIC_POSITIONS (crystal)
As 0.250022519 0.250022530 0.250022530
As -0.250022519 -0.250022530 -0.250022530
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.14126, renormalised to 10.00000
total cpu time spent up to now is 6.2 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.2
total cpu time spent up to now is 6.3 secs
k = 0.0000 0.0000 0.1663 band energies (ev):
-4.8844 8.0489 10.8015 10.8015 13.4888 17.1343 17.1343 18.1473
18.7422
k =-0.1564-0.2710 0.2771 band energies (ev):
-3.4166 3.7647 8.2767 12.4701 12.4968 13.8059 15.5749 19.0843
19.9235
k = 0.3129 0.5419-0.0554 band energies (ev):
-1.2133 0.2721 9.1212 9.8551 11.2775 14.4522 16.5691 17.1702
22.1480
k = 0.1564 0.2710 0.0554 band energies (ev):
-4.1552 5.8655 9.4513 10.1860 12.3554 16.1849 17.3179 17.8256
18.6760
k =-0.3129 0.0000 0.3880 band energies (ev):
-2.7011 4.3498 7.6870 8.1472 8.9061 15.7699 19.0367 19.9328
20.3882
k = 0.1564 0.8129 0.0554 band energies (ev):
-0.0201 1.4791 4.8194 6.1995 11.6261 16.1050 18.0685 21.6624
22.6263
k = 0.0000 0.5419 0.1663 band energies (ev):
-1.9613 2.2430 6.9199 8.4047 12.2439 14.6330 18.4046 19.3391
20.3023
k = 0.6258 0.0000-0.2771 band energies (ev):
-0.7776 3.5692 4.0858 7.4321 8.1964 15.0430 20.3277 21.3585
24.1104
k = 0.0000 0.0000 0.4988 band energies (ev):
-2.6695 1.7850 11.1378 11.1378 13.1617 13.1617 14.2747 15.6171
23.1714
k = 0.4693 0.8129 0.1663 band energies (ev):
-0.4756 0.7450 5.5536 9.1376 10.6620 15.7676 18.3765 20.8588
21.8915
the Fermi energy is 13.2244 ev
total energy = -25.40184781 Ry
Harris-Foulkes estimate = -25.51095352 Ry
estimated scf accuracy < 0.00001927 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.93E-07, avg # of iterations = 3.0
total cpu time spent up to now is 6.4 secs
k = 0.0000 0.0000 0.1663 band energies (ev):
-4.8587 8.0604 10.8174 10.8175 13.4966 17.1581 17.1581 18.1730
18.8034
k =-0.1564-0.2710 0.2771 band energies (ev):
-3.3917 3.7810 8.3062 12.4968 12.5122 13.8372 15.5977 19.1072
19.9802
k = 0.3129 0.5419-0.0554 band energies (ev):
-1.1902 0.2939 9.1521 9.8814 11.3063 14.4734 16.6011 17.1973
22.1974
k = 0.1564 0.2710 0.0554 band energies (ev):
-4.1298 5.8786 9.4742 10.2060 12.3854 16.2007 17.3790 17.8478
18.7003
k =-0.3129 0.0000 0.3880 band energies (ev):
-2.6771 4.3631 7.7211 8.1741 8.9297 15.8402 19.0548 19.9530
20.3947
k = 0.1564 0.8129 0.0554 band energies (ev):
-0.0018 1.4965 4.8585 6.2347 11.6473 16.1224 18.1312 21.6779
22.6785
k = 0.0000 0.5419 0.1663 band energies (ev):
-1.9378 2.2601 6.9535 8.4372 12.2632 14.6589 18.4483 19.3724
20.3215
k = 0.6258 0.0000-0.2771 band energies (ev):
-0.7590 3.5827 4.1263 7.4605 8.2214 15.1143 20.3387 21.3700
24.1096
k = 0.0000 0.0000 0.4988 band energies (ev):
-2.6450 1.8055 11.1602 11.1602 13.1870 13.1870 14.3094 15.6535
23.2153
k = 0.4693 0.8129 0.1663 band energies (ev):
-0.4535 0.7629 5.5912 9.1656 10.6932 15.7817 18.3986 20.9017
21.9156
the Fermi energy is 13.2496 ev
total energy = -25.40189062 Ry
Harris-Foulkes estimate = -25.40189400 Ry
estimated scf accuracy < 0.00001000 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-07, avg # of iterations = 1.0
total cpu time spent up to now is 6.5 secs
k = 0.0000 0.0000 0.1663 band energies (ev):
-4.8565 8.0635 10.8201 10.8201 13.5001 17.1604 17.1604 18.1752
18.8033
k =-0.1564-0.2710 0.2771 band energies (ev):
-3.3894 3.7837 8.3080 12.4988 12.5149 13.8390 15.6002 19.1096
19.9805
k = 0.3129 0.5419-0.0554 band energies (ev):
-1.1878 0.2964 9.1538 9.8834 11.3083 14.4758 16.6030 17.1995
22.1981
k = 0.1564 0.2710 0.0554 band energies (ev):
-4.1276 5.8815 9.4764 10.2084 12.3872 16.2037 17.3789 17.8502
18.7027
k =-0.3129 0.0000 0.3880 band energies (ev):
-2.6748 4.3661 7.7226 8.1760 8.9319 15.8396 19.0575 19.9557
20.3983
k = 0.1564 0.8129 0.0554 band energies (ev):
0.0009 1.4992 4.8597 6.2361 11.6497 16.1251 18.1310 21.6809
22.6791
k = 0.0000 0.5419 0.1663 band energies (ev):
-1.9354 2.2629 6.9551 8.4388 12.2657 14.6611 18.4495 19.3742
20.3243
k = 0.6258 0.0000-0.2771 band energies (ev):
-0.7564 3.5857 4.1275 7.4624 8.2236 15.1136 20.3419 21.3732
24.1137
k = 0.0000 0.0000 0.4988 band energies (ev):
-2.6428 1.8080 11.1625 11.1625 13.1891 13.1891 14.3111 15.6551
23.2165
k = 0.4693 0.8129 0.1663 band energies (ev):
-0.4511 0.7656 5.5925 9.1675 10.6951 15.7846 18.4011 20.9029
21.9180
the Fermi energy is 13.2517 ev
total energy = -25.40188947 Ry
Harris-Foulkes estimate = -25.40189080 Ry
estimated scf accuracy < 0.00000259 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.59E-08, avg # of iterations = 2.0
total cpu time spent up to now is 6.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1663 ( 531 PWs) bands (ev):
-4.8540 8.0670 10.8232 10.8232 13.5040 17.1630 17.1630 18.1778
18.8032
k =-0.1564-0.2710 0.2771 ( 522 PWs) bands (ev):
-3.3869 3.7869 8.3101 12.5011 12.5180 13.8411 15.6030 19.1124
19.9809
k = 0.3129 0.5419-0.0554 ( 520 PWs) bands (ev):
-1.1851 0.2991 9.1558 9.8857 11.3105 14.4785 16.6051 17.2020
22.1990
k = 0.1564 0.2710 0.0554 ( 525 PWs) bands (ev):
-4.1251 5.8850 9.4790 10.2112 12.3893 16.2070 17.3789 17.8529
18.7054
k =-0.3129 0.0000 0.3880 ( 519 PWs) bands (ev):
-2.6722 4.3695 7.7245 8.1783 8.9345 15.8389 19.0606 19.9586
20.4023
k = 0.1564 0.8129 0.0554 ( 510 PWs) bands (ev):
0.0039 1.5023 4.8611 6.2378 11.6525 16.1281 18.1309 21.6843
22.6797
k = 0.0000 0.5419 0.1663 ( 521 PWs) bands (ev):
-1.9328 2.2660 6.9569 8.4407 12.2686 14.6635 18.4508 19.3762
20.3273
k = 0.6258 0.0000-0.2771 ( 510 PWs) bands (ev):
-0.7534 3.5890 4.1288 7.4645 8.2260 15.1129 20.3455 21.3769
24.1185
k = 0.0000 0.0000 0.4988 ( 522 PWs) bands (ev):
-2.6402 1.8108 11.1651 11.1651 13.1915 13.1915 14.3131 15.6570
23.2180
k = 0.4693 0.8129 0.1663 ( 520 PWs) bands (ev):
-0.4483 0.7687 5.5941 9.1697 10.6971 15.7878 18.4040 20.9043
21.9207
the Fermi energy is 13.2542 ev
! total energy = -25.40188977 Ry
Harris-Foulkes estimate = -25.40188980 Ry
estimated scf accuracy < 0.00000005 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 -0.00009839
atom 2 type 1 force = 0.00000000 0.00000000 0.00009839
Total force = 0.000139 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 497.00
0.00341664 0.00000000 -0.00000000 502.60 0.00 -0.00
0.00000000 0.00341664 -0.00000000 0.00 502.60 -0.00
-0.00000000 0.00000000 0.00330234 -0.00 0.00 485.79
Entering Dynamics; it = 12 time = 0.07986 pico-seconds
new lattice vectors (alat unit) :
0.532857301 0.000000000 0.750442616
-0.266428522 0.461467903 0.750442663
-0.266428522 -0.461467903 0.750442663
new unit-cell volume = 190.7250 (a.u.)^3
new positions in cryst coord
As 0.249990042 0.249990053 0.249990053
As -0.249990042 -0.249990053 -0.249990053
new positions in cart coord (alat unit)
As 0.000000059 0.000000000 0.562809582
As -0.000000059 -0.000000000 -0.562809582
Ekin = 0.00000273 Ry T = 1560.8 K Etot = -24.75289267
new unit-cell volume = 190.72501 a.u.^3 ( 28.26253 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.532857301 0.000000000 0.750442616
-0.266428522 0.461467903 0.750442663
-0.266428522 -0.461467903 0.750442663
ATOMIC_POSITIONS (crystal)
As 0.249990042 0.249990053 0.249990053
As -0.249990042 -0.249990053 -0.249990053
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.98869, renormalised to 10.00000
total cpu time spent up to now is 6.7 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 = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.33E-09, avg # of iterations = 2.1
total cpu time spent up to now is 6.8 secs
k = 0.0000 0.0000 0.1666 band energies (ev):
-4.8442 8.1130 10.8273 10.8273 13.5275 17.1852 17.1852 18.1919
18.8465
k =-0.1564-0.2709 0.2776 band energies (ev):
-3.3759 3.7987 8.3475 12.5171 12.5311 13.8551 15.6280 19.1599
19.9847
k = 0.3128 0.5417-0.0555 band energies (ev):
-1.1778 0.3112 9.1916 9.8964 11.3264 14.5037 16.6353 17.2614
22.2704
k = 0.1564 0.2709 0.0555 band energies (ev):
-4.1167 5.8980 9.4848 10.2441 12.4167 16.2529 17.4249 17.8873
18.7351
k =-0.3128 0.0000 0.3887 band energies (ev):
-2.6586 4.4024 7.7366 8.1792 8.9509 15.8598 19.0756 19.9699
20.4152
k = 0.1564 0.8126 0.0555 band energies (ev):
0.0194 1.5122 4.8713 6.2639 11.6796 16.1450 18.1396 21.7314
22.7286
k = 0.0000 0.5417 0.1666 band energies (ev):
-1.9243 2.2762 6.9731 8.4632 12.3083 14.7053 18.4774 19.3950
20.3510
k = 0.6256 0.0000-0.2776 band energies (ev):
-0.7420 3.6105 4.1459 7.4667 8.2490 15.1435 20.3817 21.4086
24.1652
k = 0.0000 0.0000 0.4997 band energies (ev):
-2.6227 1.8432 11.1667 11.1667 13.1984 13.1984 14.3146 15.6598
23.2592
k = 0.4692 0.8126 0.1666 band energies (ev):
-0.4273 0.7926 5.6010 9.1737 10.7043 15.7982 18.4085 20.9360
21.9495
the Fermi energy is 13.2611 ev
total energy = -25.40118478 Ry
Harris-Foulkes estimate = -25.39246523 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.96E-09, avg # of iterations = 2.9
total cpu time spent up to now is 6.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1666 ( 531 PWs) bands (ev):
-4.8461 8.1123 10.8262 10.8262 13.5271 17.1835 17.1835 18.1900
18.8415
k =-0.1564-0.2709 0.2776 ( 522 PWs) bands (ev):
-3.3778 3.7976 8.3453 12.5151 12.5301 13.8527 15.6263 19.1583
19.9801
k = 0.3128 0.5417-0.0555 ( 520 PWs) bands (ev):
-1.1795 0.3097 9.1893 9.8944 11.3243 14.5022 16.6329 17.2594
22.2665
k = 0.1564 0.2709 0.0555 ( 525 PWs) bands (ev):
-4.1186 5.8971 9.4831 10.2427 12.4144 16.2518 17.4200 17.8857
18.7334
k =-0.3128 0.0000 0.3887 ( 519 PWs) bands (ev):
-2.6604 4.4016 7.7339 8.1772 8.9491 15.8541 19.0743 19.9685
20.4150
k = 0.1564 0.8126 0.0555 ( 510 PWs) bands (ev):
0.0182 1.5109 4.8682 6.2612 11.6781 16.1438 18.1345 21.7304
22.7244
k = 0.0000 0.5417 0.1666 ( 521 PWs) bands (ev):
-1.9260 2.2750 6.9705 8.4607 12.3069 14.7034 18.4739 19.3925
20.3496
k = 0.6256 0.0000-0.2776 ( 510 PWs) bands (ev):
-0.7433 3.6097 4.1427 7.4645 8.2471 15.1377 20.3810 21.4079
24.1656
k = 0.0000 0.0000 0.4997 ( 522 PWs) bands (ev):
-2.6245 1.8417 11.1650 11.1650 13.1966 13.1966 14.3120 15.6571
23.2558
k = 0.4692 0.8126 0.1666 ( 520 PWs) bands (ev):
-0.4289 0.7913 5.5980 9.1716 10.7020 15.7973 18.4069 20.9326
21.9476
the Fermi energy is 13.2592 ev
! total energy = -25.40118509 Ry
Harris-Foulkes estimate = -25.40118512 Ry
estimated scf accuracy < 0.00000006 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 0.00004330
atom 2 type 1 force = -0.00000000 0.00000000 -0.00004330
Total force = 0.000061 Total SCF correction = 0.000002
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 500.47
0.00343050 0.00000000 -0.00000000 504.64 0.00 -0.00
0.00000000 0.00343050 0.00000000 0.00 504.64 0.00
-0.00000000 0.00000000 0.00334532 -0.00 0.00 492.11
Entering Dynamics; it = 13 time = 0.08712 pico-seconds
new lattice vectors (alat unit) :
0.533347226 0.000000000 0.748362612
-0.266673493 0.461892190 0.748362665
-0.266673493 -0.461892190 0.748362665
new unit-cell volume = 190.5463 (a.u.)^3
new positions in cryst coord
As 0.249990888 0.249990899 0.249990899
As -0.249990888 -0.249990899 -0.249990899
new positions in cart coord (alat unit)
As 0.000000054 0.000000000 0.561251544
As -0.000000054 -0.000000000 -0.561251544
Ekin = 0.00003429 Ry T = 1430.8 K Etot = -24.75288954
new unit-cell volume = 190.54629 a.u.^3 ( 28.23605 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.533347226 0.000000000 0.748362612
-0.266673493 0.461892190 0.748362665
-0.266673493 -0.461892190 0.748362665
ATOMIC_POSITIONS (crystal)
As 0.249990888 0.249990899 0.249990899
As -0.249990888 -0.249990899 -0.249990899
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.99062, renormalised to 10.00000
total cpu time spent up to now is 7.1 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 = 2.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.35E-09, avg # of iterations = 1.9
total cpu time spent up to now is 7.2 secs
k = 0.0000 0.0000 0.1670 band energies (ev):
-4.8373 8.1726 10.8157 10.8157 13.5395 17.1996 17.1996 18.1892
18.8951
k =-0.1562-0.2706 0.2784 band energies (ev):
-3.3680 3.8020 8.3952 12.5240 12.5342 13.8554 15.6425 19.2155
19.9629
k = 0.3125 0.5413-0.0557 band energies (ev):
-1.1778 0.3184 9.2352 9.8964 11.3321 14.5260 16.6600 17.3380
22.3663
k = 0.1562 0.2706 0.0557 band energies (ev):
-4.1127 5.9017 9.4769 10.2811 12.4430 16.3037 17.4796 17.9227
18.7597
k =-0.3125 0.0000 0.3897 band energies (ev):
-2.6466 4.4418 7.7393 8.1635 8.9601 15.8712 19.0761 19.9611
20.4072
k = 0.1562 0.8119 0.0557 band energies (ev):
0.0325 1.5139 4.8730 6.2930 11.7054 16.1497 18.1284 21.7841
22.7849
k = 0.0000 0.5413 0.1670 band energies (ev):
-1.9218 2.2782 6.9841 8.4837 12.3557 14.7548 18.4965 19.3991
20.3641
k = 0.6250 0.0000-0.2784 band energies (ev):
-0.7358 3.6307 4.1604 7.4536 8.2697 15.1724 20.4183 21.4343
24.2149
k = 0.0000 0.0000 0.5011 band energies (ev):
-2.6038 1.8846 11.1499 11.1499 13.1894 13.1894 14.2889 15.6366
23.2989
k = 0.4687 0.8119 0.1670 band energies (ev):
-0.4039 0.8196 5.5966 9.1627 10.6946 15.7935 18.3867 20.9615
21.9719
the Fermi energy is 13.2521 ev
total energy = -25.40060315 Ry
Harris-Foulkes estimate = -25.39336757 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.27E-09, avg # of iterations = 2.3
total cpu time spent up to now is 7.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1670 ( 531 PWs) bands (ev):
-4.8389 8.1722 10.8149 10.8149 13.5393 17.1982 17.1982 18.1877
18.8910
k =-0.1562-0.2706 0.2784 ( 522 PWs) bands (ev):
-3.3694 3.8012 8.3934 12.5224 12.5334 13.8535 15.6413 19.2142
19.9591
k = 0.3125 0.5413-0.0557 ( 520 PWs) bands (ev):
-1.1792 0.3171 9.2333 9.8948 11.3304 14.5248 16.6581 17.3364
22.3630
k = 0.1562 0.2706 0.0557 ( 525 PWs) bands (ev):
-4.1142 5.9011 9.4756 10.2800 12.4412 16.3029 17.4756 17.9214
18.7583
k =-0.3125 0.0000 0.3897 ( 519 PWs) bands (ev):
-2.6480 4.4412 7.7372 8.1618 8.9587 15.8665 19.0751 19.9600
20.4071
k = 0.1562 0.8119 0.0557 ( 510 PWs) bands (ev):
0.0315 1.5130 4.8705 6.2908 11.7042 16.1487 18.1242 21.7834
22.7814
k = 0.0000 0.5413 0.1670 ( 521 PWs) bands (ev):
-1.9232 2.2773 6.9820 8.4817 12.3547 14.7533 18.4935 19.3971
20.3631
k = 0.6250 0.0000-0.2784 ( 510 PWs) bands (ev):
-0.7368 3.6300 4.1578 7.4518 8.2682 15.1676 20.4178 21.4339
24.2153
k = 0.0000 0.0000 0.5011 ( 522 PWs) bands (ev):
-2.6052 1.8835 11.1486 11.1486 13.1879 13.1879 14.2867 15.6344
23.2960
k = 0.4687 0.8119 0.1670 ( 520 PWs) bands (ev):
-0.4051 0.8187 5.5942 9.1610 10.6926 15.7928 18.3855 20.9589
21.9704
the Fermi energy is 13.2506 ev
! total energy = -25.40060339 Ry
Harris-Foulkes estimate = -25.40060340 Ry
estimated scf accuracy < 0.00000004 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 0.00004002
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00004002
Total force = 0.000057 Total SCF correction = 0.000001
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 503.52
0.00343491 0.00000000 -0.00000000 505.29 0.00 -0.00
0.00000000 0.00343491 -0.00000000 0.00 505.29 -0.00
-0.00000000 -0.00000000 0.00339886 -0.00 -0.00 499.99
Entering Dynamics; it = 14 time = 0.09438 pico-seconds
new lattice vectors (alat unit) :
0.534199943 0.000000000 0.748396460
-0.267099863 0.462630665 0.748396519
-0.267099863 -0.462630665 0.748396519
new unit-cell volume = 191.1647 (a.u.)^3
new positions in cryst coord
As 0.249991327 0.249991338 0.249991338
As -0.249991327 -0.249991338 -0.249991338
new positions in cart coord (alat unit)
As 0.000000049 0.000000000 0.561277918
As -0.000000049 -0.000000000 -0.561277918
Ekin = 0.00006038 Ry T = 1320.9 K Etot = -24.75288922
new unit-cell volume = 191.16472 a.u.^3 ( 28.32769 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.534199943 0.000000000 0.748396460
-0.267099863 0.462630665 0.748396519
-0.267099863 -0.462630665 0.748396519
ATOMIC_POSITIONS (crystal)
As 0.249991327 0.249991338 0.249991338
As -0.249991327 -0.249991338 -0.249991338
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.03235, renormalised to 10.00000
total cpu time spent up to now is 7.5 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.6
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.04E-08, avg # of iterations = 1.8
total cpu time spent up to now is 7.6 secs
k = 0.0000 0.0000 0.1670 band energies (ev):
-4.8655 8.1253 10.7467 10.7467 13.4445 17.1242 17.1242 18.0966
18.8354
k =-0.1560-0.2702 0.2784 band energies (ev):
-3.3996 3.7456 8.3579 12.4596 12.4666 13.7776 15.5517 19.1464
19.8677
k = 0.3120 0.5404-0.0557 band energies (ev):
-1.2190 0.2757 9.1925 9.8363 11.2630 14.4621 16.5783 17.2791
22.3149
k = 0.1560 0.2702 0.0557 band energies (ev):
-4.1440 5.8377 9.4142 10.2293 12.3842 16.2279 17.4242 17.8539
18.6775
k =-0.3120 0.0000 0.3897 band energies (ev):
-2.6788 4.3960 7.6831 8.1016 8.8999 15.8051 18.9890 19.8611
20.2979
k = 0.1560 0.8106 0.0557 band energies (ev):
-0.0090 1.4633 4.8267 6.2540 11.6437 16.0684 18.0464 21.7056
22.7173
k = 0.0000 0.5404 0.1670 band energies (ev):
-1.9599 2.2256 6.9356 8.4332 12.3025 14.6971 18.4190 19.3070
20.2738
k = 0.6240-0.0000-0.2784 band energies (ev):
-0.7781 3.5790 4.1213 7.3950 8.2158 15.1153 20.3412 21.3431
24.1239
k = 0.0000 0.0000 0.5011 band energies (ev):
-2.6328 1.8516 11.0789 11.0789 13.1165 13.1165 14.1868 15.5361
23.2127
k = 0.4680 0.8106 0.1670 band energies (ev):
-0.4378 0.7817 5.5457 9.1002 10.6191 15.7138 18.2786 20.8822
21.8841
the Fermi energy is 13.1792 ev
total energy = -25.40270388 Ry
Harris-Foulkes estimate = -25.42763326 Ry
estimated scf accuracy < 0.00000100 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-08, avg # of iterations = 3.0
total cpu time spent up to now is 7.6 secs
k = 0.0000 0.0000 0.1670 band energies (ev):
-4.8596 8.1279 10.7504 10.7504 13.4465 17.1297 17.1297 18.1026
18.8495
k =-0.1560-0.2702 0.2784 band energies (ev):
-3.3938 3.7494 8.3646 12.4657 12.4702 13.7849 15.5569 19.1516
19.8809
k = 0.3120 0.5404-0.0557 band energies (ev):
-1.2137 0.2807 9.1996 9.8423 11.2697 14.4669 16.5857 17.2853
22.3261
k = 0.1560 0.2702 0.0557 band energies (ev):
-4.1382 5.8407 9.4195 10.2340 12.3911 16.2315 17.4380 17.8590
18.6831
k =-0.3120 0.0000 0.3897 band energies (ev):
-2.6733 4.3990 7.6909 8.1078 8.9054 15.8212 18.9933 19.8659
20.2996
k = 0.1560 0.8106 0.0557 band energies (ev):
-0.0048 1.4674 4.8357 6.2620 11.6486 16.0725 18.0609 21.7090
22.7293
k = 0.0000 0.5404 0.1670 band energies (ev):
-1.9545 2.2295 6.9433 8.4407 12.3069 14.7030 18.4293 19.3146
20.2782
k = 0.6240-0.0000-0.2784 band energies (ev):
-0.7738 3.5821 4.1306 7.4016 8.2216 15.1316 20.3437 21.3458
24.1237
k = 0.0000 0.0000 0.5011 band energies (ev):
-2.6272 1.8563 11.0841 11.0841 13.1223 13.1223 14.1948 15.5445
23.2229
k = 0.4680 0.8106 0.1670 band energies (ev):
-0.4327 0.7858 5.5544 9.1066 10.6263 15.7171 18.2838 20.8914
21.8904
the Fermi energy is 13.1850 ev
total energy = -25.40270614 Ry
Harris-Foulkes estimate = -25.40270632 Ry
estimated scf accuracy < 0.00000054 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.38E-09, avg # of iterations = 1.0
total cpu time spent up to now is 7.7 secs
k = 0.0000 0.0000 0.1670 band energies (ev):
-4.8590 8.1286 10.7510 10.7510 13.4473 17.1302 17.1302 18.1031
18.8495
k =-0.1560-0.2702 0.2784 band energies (ev):
-3.3933 3.7501 8.3650 12.4662 12.4708 13.7853 15.5575 19.1522
19.8809
k = 0.3120 0.5404-0.0557 band energies (ev):
-1.2131 0.2813 9.2000 9.8428 11.2702 14.4675 16.5861 17.2858
22.3263
k = 0.1560 0.2702 0.0557 band energies (ev):
-4.1376 5.8414 9.4200 10.2346 12.3915 16.2322 17.4380 17.8595
18.6837
k =-0.3120 0.0000 0.3897 band energies (ev):
-2.6728 4.3997 7.6913 8.1083 8.9059 15.8211 18.9939 19.8665
20.3004
k = 0.1560 0.8106 0.0557 band energies (ev):
-0.0042 1.4680 4.8360 6.2624 11.6491 16.0731 18.0609 21.7097
22.7294
k = 0.0000 0.5404 0.1670 band energies (ev):
-1.9539 2.2301 6.9437 8.4411 12.3075 14.7035 18.4295 19.3150
20.2789
k = 0.6240-0.0000-0.2784 band energies (ev):
-0.7732 3.5828 4.1309 7.4020 8.2221 15.1315 20.3445 21.3465
24.1247
k = 0.0000 0.0000 0.5011 band energies (ev):
-2.6267 1.8569 11.0846 11.0846 13.1228 13.1228 14.1952 15.5449
23.2232
k = 0.4680 0.8106 0.1670 band energies (ev):
-0.4321 0.7864 5.5547 9.1071 10.6267 15.7177 18.2844 20.8917
21.8909
the Fermi energy is 13.1855 ev
total energy = -25.40270608 Ry
Harris-Foulkes estimate = -25.40270615 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.41E-09, avg # of iterations = 2.0
total cpu time spent up to now is 7.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1670 ( 531 PWs) bands (ev):
-4.8585 8.1295 10.7517 10.7517 13.4481 17.1308 17.1308 18.1037
18.8494
k =-0.1560-0.2702 0.2784 ( 522 PWs) bands (ev):
-3.3927 3.7508 8.3655 12.4667 12.4715 13.7858 15.5582 19.1528
19.8810
k = 0.3120 0.5404-0.0557 ( 520 PWs) bands (ev):
-1.2125 0.2819 9.2005 9.8433 11.2707 14.4681 16.5866 17.2864
22.3265
k = 0.1560 0.2702 0.0557 ( 525 PWs) bands (ev):
-4.1371 5.8422 9.4206 10.2352 12.3920 16.2330 17.4380 17.8601
18.6843
k =-0.3120 0.0000 0.3897 ( 519 PWs) bands (ev):
-2.6722 4.4005 7.6917 8.1088 8.9065 15.8209 18.9946 19.8672
20.3013
k = 0.1560 0.8106 0.0557 ( 510 PWs) bands (ev):
-0.0035 1.4687 4.8363 6.2628 11.6498 16.0738 18.0608 21.7105
22.7296
k = 0.0000 0.5404 0.1670 ( 521 PWs) bands (ev):
-1.9533 2.2309 6.9441 8.4415 12.3081 14.7041 18.4298 19.3155
20.2796
k = 0.6240-0.0000-0.2784 ( 510 PWs) bands (ev):
-0.7725 3.5836 4.1312 7.4025 8.2227 15.1313 20.3453 21.3474
24.1258
k = 0.0000 0.0000 0.5011 ( 522 PWs) bands (ev):
-2.6261 1.8575 11.0852 11.0852 13.1234 13.1234 14.1957 15.5453
23.2235
k = 0.4680 0.8106 0.1670 ( 520 PWs) bands (ev):
-0.4315 0.7871 5.5551 9.1076 10.6272 15.7185 18.2850 20.8921
21.8915
the Fermi energy is 13.1860 ev
! total energy = -25.40270610 Ry
Harris-Foulkes estimate = -25.40270610 Ry
estimated scf accuracy < 2.6E-09 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 0.00003734
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00003734
Total force = 0.000053 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 494.14
0.00336511 0.00000000 -0.00000000 495.03 0.00 -0.00
-0.00000000 0.00336511 0.00000000 -0.00 495.03 0.00
-0.00000000 0.00000000 0.00334711 -0.00 0.00 492.38
Entering Dynamics; it = 15 time = 0.10164 pico-seconds
new lattice vectors (alat unit) :
0.533791253 0.000000000 0.747685760
-0.266895515 0.462276729 0.747685820
-0.266895515 -0.462276729 0.747685820
new unit-cell volume = 190.6911 (a.u.)^3
new positions in cryst coord
As 0.249991708 0.249991719 0.249991719
As -0.249991708 -0.249991719 -0.249991719
new positions in cart coord (alat unit)
As 0.000000050 0.000000000 0.560745766
As -0.000000050 -0.000000000 -0.560745766
Ekin = 0.00002387 Ry T = 1226.7 K Etot = -24.75292645
new unit-cell volume = 190.69107 a.u.^3 ( 28.25750 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.533791253 0.000000000 0.747685760
-0.266895515 0.462276729 0.747685820
-0.266895515 -0.462276729 0.747685820
ATOMIC_POSITIONS (crystal)
As 0.249991708 0.249991719 0.249991719
As -0.249991708 -0.249991719 -0.249991719
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.97516, 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 = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.02E-09, avg # of iterations = 2.1
total cpu time spent up to now is 8.1 secs
k = 0.0000 0.0000 0.1672 band energies (ev):
-4.8378 8.1806 10.7937 10.7937 13.5154 17.1856 17.1856 18.1643
18.9044
k =-0.1561-0.2704 0.2786 band energies (ev):
-3.3694 3.7893 8.4059 12.5116 12.5174 13.8374 15.6232 19.2170
19.9366
k = 0.3122 0.5408-0.0557 band energies (ev):
-1.1854 0.3124 9.2429 9.8831 11.3182 14.5179 16.6489 17.3506
22.3919
k = 0.1561 0.2704 0.0557 band energies (ev):
-4.1153 5.8860 9.4595 10.2816 12.4395 16.2999 17.4923 17.9175
18.7470
k =-0.3122 0.0000 0.3901 band energies (ev):
-2.6471 4.4439 7.7296 8.1445 8.9494 15.8678 19.0526 19.9307
20.3714
k = 0.1561 0.8112 0.0557 band energies (ev):
0.0283 1.5028 4.8672 6.2980 11.6991 16.1293 18.1110 21.7800
22.7927
k = 0.0000 0.5408 0.1672 band energies (ev):
-1.9274 2.2664 6.9797 8.4816 12.3590 14.7586 18.4872 19.3778
20.3440
k = 0.6245 0.0000-0.2786 band energies (ev):
-0.7425 3.6245 4.1614 7.4368 8.2651 15.1781 20.4086 21.4166
24.2026
k = 0.0000 0.0000 0.5015 band energies (ev):
-2.6008 1.8930 11.1268 11.1268 13.1687 13.1687 14.2549 15.6043
23.2934
k = 0.4683 0.8112 0.1672 band energies (ev):
-0.4015 0.8211 5.5871 9.1453 10.6739 15.7700 18.3497 20.9523
21.9577
the Fermi energy is 13.2314 ev
total energy = -25.40110216 Ry
Harris-Foulkes estimate = -25.38195328 Ry
estimated scf accuracy < 0.00000075 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.46E-09, avg # of iterations = 3.0
total cpu time spent up to now is 8.1 secs
k = 0.0000 0.0000 0.1672 band energies (ev):
-4.8423 8.1787 10.7910 10.7910 13.5140 17.1815 17.1815 18.1598
18.8935
k =-0.1561-0.2704 0.2786 band energies (ev):
-3.3738 3.7864 8.4008 12.5070 12.5148 13.8319 15.6193 19.2132
19.9265
k = 0.3122 0.5408-0.0557 band energies (ev):
-1.1894 0.3087 9.2376 9.8785 11.3131 14.5142 16.6433 17.3460
22.3833
k = 0.1561 0.2704 0.0557 band energies (ev):
-4.1197 5.8838 9.4555 10.2781 12.4343 16.2972 17.4818 17.9137
18.7428
k =-0.3122 0.0000 0.3901 band energies (ev):
-2.6513 4.4417 7.7237 8.1398 8.9453 15.8554 19.0494 19.9272
20.3703
k = 0.1561 0.8112 0.0557 band energies (ev):
0.0251 1.4998 4.8603 6.2918 11.6955 16.1262 18.0999 21.7775
22.7835
k = 0.0000 0.5408 0.1672 band energies (ev):
-1.9315 2.2634 6.9738 8.4759 12.3557 14.7542 18.4793 19.3721
20.3407
k = 0.6245 0.0000-0.2786 band energies (ev):
-0.7457 3.6223 4.1543 7.4319 8.2607 15.1655 20.4068 21.4147
24.2029
k = 0.0000 0.0000 0.5015 band energies (ev):
-2.6051 1.8895 11.1228 11.1228 13.1643 13.1643 14.2487 15.5978
23.2856
k = 0.4683 0.8112 0.1672 band energies (ev):
-0.4053 0.8181 5.5804 9.1404 10.6684 15.7675 18.3457 20.9453
21.9530
the Fermi energy is 13.2270 ev
total energy = -25.40110357 Ry
Harris-Foulkes estimate = -25.40110367 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.02E-09, avg # of iterations = 1.0
total cpu time spent up to now is 8.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1672 ( 531 PWs) bands (ev):
-4.8427 8.1781 10.7905 10.7905 13.5134 17.1811 17.1811 18.1594
18.8936
k =-0.1561-0.2704 0.2786 ( 522 PWs) bands (ev):
-3.3742 3.7859 8.4004 12.5066 12.5143 13.8316 15.6189 19.2127
19.9265
k = 0.3122 0.5408-0.0557 ( 520 PWs) bands (ev):
-1.1899 0.3082 9.2372 9.8781 11.3128 14.5138 16.6430 17.3456
22.3832
k = 0.1561 0.2704 0.0557 ( 525 PWs) bands (ev):
-4.1201 5.8832 9.4551 10.2777 12.4340 16.2966 17.4818 17.9133
18.7423
k =-0.3122 0.0000 0.3901 ( 519 PWs) bands (ev):
-2.6517 4.4411 7.7234 8.1394 8.9449 15.8555 19.0489 19.9267
20.3696
k = 0.1561 0.8112 0.0557 ( 510 PWs) bands (ev):
0.0246 1.4993 4.8601 6.2916 11.6950 16.1257 18.0999 21.7770
22.7834
k = 0.0000 0.5408 0.1672 ( 521 PWs) bands (ev):
-1.9320 2.2629 6.9735 8.4756 12.3552 14.7538 18.4791 19.3717
20.3402
k = 0.6245 0.0000-0.2786 ( 510 PWs) bands (ev):
-0.7462 3.6217 4.1541 7.4315 8.2603 15.1656 20.4062 21.4141
24.2022
k = 0.0000 0.0000 0.5015 ( 522 PWs) bands (ev):
-2.6055 1.8890 11.1224 11.1224 13.1639 13.1639 14.2484 15.5976
23.2854
k = 0.4683 0.8112 0.1672 ( 520 PWs) bands (ev):
-0.4057 0.8176 5.5802 9.1400 10.6681 15.7670 18.3453 20.9450
21.9526
the Fermi energy is 13.2266 ev
! total energy = -25.40110354 Ry
Harris-Foulkes estimate = -25.40110357 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 -0.00000000 0.00003626
atom 2 type 1 force = -0.00000000 0.00000000 -0.00003626
Total force = 0.000051 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 501.30
0.00341247 0.00000000 -0.00000000 501.99 0.00 -0.00
0.00000000 0.00341247 -0.00000000 0.00 501.99 -0.00
-0.00000000 -0.00000000 0.00339835 -0.00 -0.00 499.91
Entering Dynamics; it = 16 time = 0.10890 pico-seconds
new lattice vectors (alat unit) :
0.533925675 0.000000000 0.746967246
-0.266962728 0.462393142 0.746967308
-0.266962728 -0.462393142 0.746967308
new unit-cell volume = 190.6038 (a.u.)^3
new positions in cryst coord
As 0.249992085 0.249992096 0.249992096
As -0.249992085 -0.249992096 -0.249992096
new positions in cart coord (alat unit)
As 0.000000049 0.000000000 0.560207745
As -0.000000049 -0.000000000 -0.560207745
Ekin = 0.00000645 Ry T = 1144.9 K Etot = -24.75295120
new unit-cell volume = 190.60378 a.u.^3 ( 28.24457 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.533925675 0.000000000 0.746967246
-0.266962728 0.462393142 0.746967308
-0.266962728 -0.462393142 0.746967308
ATOMIC_POSITIONS (crystal)
As 0.249992085 0.249992096 0.249992096
As -0.249992085 -0.249992096 -0.249992096
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.99542, renormalised to 10.00000
total cpu time spent up to now is 8.4 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.9
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.17E-10, avg # of iterations = 3.5
total cpu time spent up to now is 8.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8389 8.2004 10.7893 10.7893 13.5210 17.1895 17.1895 18.1627
18.9144
k =-0.1561-0.2703 0.2789 ( 522 PWs) bands (ev):
-3.3699 3.7893 8.4191 12.5121 12.5181 13.8355 15.6276 19.2349
19.9244
k = 0.3122 0.5407-0.0558 ( 520 PWs) bands (ev):
-1.1880 0.3126 9.2546 9.8810 11.3180 14.5244 16.6554 17.3748
22.4197
k = 0.1561 0.2703 0.0558 ( 525 PWs) bands (ev):
-4.1172 5.8870 9.4552 10.2925 12.4460 16.3167 17.5048 17.9286
18.7545
k =-0.3122 0.0000 0.3905 ( 519 PWs) bands (ev):
-2.6460 4.4564 7.7273 8.1369 8.9509 15.8642 19.0527 19.9278
20.3707
k = 0.1561 0.8110 0.0558 ( 510 PWs) bands (ev):
0.0309 1.5020 4.8635 6.3040 11.7066 16.1305 18.1012 21.7981
22.8071
k = 0.0000 0.5407 0.1673 ( 521 PWs) bands (ev):
-1.9293 2.2658 6.9799 8.4854 12.3738 14.7736 18.4898 19.3774
20.3485
k = 0.6243 0.0000-0.2789 ( 510 PWs) bands (ev):
-0.7422 3.6307 4.1616 7.4299 8.2699 15.1801 20.4217 21.4263
24.2217
k = 0.0000 0.0000 0.5020 ( 522 PWs) bands (ev):
-2.5975 1.9049 11.1198 11.1198 13.1642 13.1642 14.2443 15.5943
23.3034
k = 0.4682 0.8110 0.1673 ( 520 PWs) bands (ev):
-0.3960 0.8285 5.5816 9.1392 10.6683 15.7685 18.3422 20.9570
21.9652
the Fermi energy is 13.2268 ev
! total energy = -25.40080644 Ry
Harris-Foulkes estimate = -25.39727398 Ry
estimated scf accuracy < 0.00000007 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 0.00003449
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00003449
Total force = 0.000049 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 503.48
0.00342213 -0.00000000 -0.00000000 503.41 -0.00 -0.00
-0.00000000 0.00342213 0.00000000 -0.00 503.41 0.00
-0.00000000 0.00000000 0.00342355 -0.00 0.00 503.62
Entering Dynamics; it = 17 time = 0.11616 pico-seconds
new lattice vectors (alat unit) :
0.534289878 0.000000000 0.747669688
-0.267144832 0.462708551 0.747669750
-0.267144832 -0.462708551 0.747669750
new unit-cell volume = 191.0434 (a.u.)^3
new positions in cryst coord
As 0.249992441 0.249992452 0.249992452
As -0.249992441 -0.249992452 -0.249992452
new positions in cart coord (alat unit)
As 0.000000047 0.000000000 0.560735359
As -0.000000047 -0.000000000 -0.560735359
Ekin = 0.00000536 Ry T = 1073.3 K Etot = -24.75295189
new unit-cell volume = 191.04339 a.u.^3 ( 28.30971 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.534289878 0.000000000 0.747669688
-0.267144832 0.462708551 0.747669750
-0.267144832 -0.462708551 0.747669750
ATOMIC_POSITIONS (crystal)
As 0.249992441 0.249992452 0.249992452
As -0.249992441 -0.249992452 -0.249992452
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.02301, 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 = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.09E-08, avg # of iterations = 2.0
total cpu time spent up to now is 8.8 secs
k = 0.0000 0.0000 0.1672 band energies (ev):
-4.8587 8.1518 10.7506 10.7506 13.4589 17.1381 17.1381 18.1063
18.8604
k =-0.1560-0.2701 0.2786 band energies (ev):
-3.3921 3.7535 8.3799 12.4699 12.4754 13.7870 15.5669 19.1739
19.8718
k = 0.3119 0.5403-0.0557 band energies (ev):
-1.2135 0.2838 9.2136 9.8437 11.2732 14.4775 16.5966 17.3131
22.3556
k = 0.1560 0.2701 0.0557 band energies (ev):
-4.1380 5.8465 9.4190 10.2484 12.4007 16.2538 17.4513 17.8744
18.6956
k =-0.3119 0.0000 0.3901 band energies (ev):
-2.6700 4.4153 7.6913 8.1037 8.9105 15.8183 18.9989 19.8691
20.3065
k = 0.1560 0.8104 0.0557 band energies (ev):
0.0010 1.4702 4.8337 6.2698 11.6600 16.0791 18.0531 21.7326
22.7459
k = 0.0000 0.5403 0.1672 band energies (ev):
-1.9538 2.2327 6.9459 8.4471 12.3254 14.7215 18.4352 19.3190
20.2885
k = 0.6239 0.0000-0.2786 band energies (ev):
-0.7704 3.5923 4.1321 7.3977 8.2297 15.1339 20.3624 21.3620
24.1503
k = 0.0000 0.0000 0.5016 band energies (ev):
-2.6218 1.8707 11.0814 11.0814 13.1220 13.1220 14.1895 15.5396
23.2367
k = 0.4679 0.8104 0.1672 band energies (ev):
-0.4248 0.7962 5.5511 9.1040 10.6247 15.7210 18.2828 20.8997
21.9030
the Fermi energy is 13.1846 ev
total energy = -25.40229795 Ry
Harris-Foulkes estimate = -25.42003345 Ry
estimated scf accuracy < 0.00000092 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.19E-09, avg # of iterations = 3.0
total cpu time spent up to now is 8.9 secs
k = 0.0000 0.0000 0.1672 band energies (ev):
-4.8548 8.1532 10.7529 10.7529 13.4599 17.1417 17.1417 18.1102
18.8705
k =-0.1560-0.2701 0.2786 band energies (ev):
-3.3883 3.7559 8.3844 12.4739 12.4777 13.7919 15.5702 19.1773
19.8812
k = 0.3119 0.5403-0.0557 band energies (ev):
-1.2100 0.2871 9.2184 9.8477 11.2778 14.4806 16.6015 17.3172
22.3634
k = 0.1560 0.2701 0.0557 band energies (ev):
-4.1341 5.8482 9.4225 10.2515 12.4054 16.2559 17.4611 17.8777
18.6993
k =-0.3119 0.0000 0.3901 band energies (ev):
-2.6663 4.4171 7.6967 8.1079 8.9142 15.8299 19.0016 19.8721
20.3073
k = 0.1560 0.8104 0.0557 band energies (ev):
0.0036 1.4727 4.8400 6.2753 11.6632 16.0816 18.0635 21.7346
22.7543
k = 0.0000 0.5403 0.1672 band energies (ev):
-1.9502 2.2352 6.9512 8.4522 12.3282 14.7254 18.4424 19.3241
20.2913
k = 0.6239 0.0000-0.2786 band energies (ev):
-0.7677 3.5941 4.1386 7.4022 8.2336 15.1456 20.3638 21.3634
24.1496
k = 0.0000 0.0000 0.5016 band energies (ev):
-2.6181 1.8737 11.0848 11.0848 13.1258 13.1258 14.1950 15.5454
23.2438
k = 0.4679 0.8104 0.1672 band energies (ev):
-0.4215 0.7988 5.5571 9.1084 10.6296 15.7230 18.2862 20.9060
21.9072
the Fermi energy is 13.1885 ev
total energy = -25.40229925 Ry
Harris-Foulkes estimate = -25.40229934 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.39E-09, avg # of iterations = 1.0
total cpu time spent up to now is 8.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1672 ( 531 PWs) bands (ev):
-4.8544 8.1537 10.7534 10.7534 13.4605 17.1421 17.1421 18.1106
18.8705
k =-0.1560-0.2701 0.2786 ( 522 PWs) bands (ev):
-3.3879 3.7563 8.3847 12.4743 12.4781 13.7923 15.5707 19.1777
19.8813
k = 0.3119 0.5403-0.0557 ( 520 PWs) bands (ev):
-1.2096 0.2875 9.2187 9.8481 11.2781 14.4810 16.6019 17.3176
22.3636
k = 0.1560 0.2701 0.0557 ( 525 PWs) bands (ev):
-4.1337 5.8487 9.4229 10.2519 12.4057 16.2565 17.4611 17.8781
18.6997
k =-0.3119 0.0000 0.3901 ( 519 PWs) bands (ev):
-2.6659 4.4176 7.6969 8.1082 8.9146 15.8297 19.0021 19.8726
20.3079
k = 0.1560 0.8104 0.0557 ( 510 PWs) bands (ev):
0.0041 1.4732 4.8402 6.2756 11.6636 16.0821 18.0634 21.7352
22.7544
k = 0.0000 0.5403 0.1672 ( 521 PWs) bands (ev):
-1.9498 2.2357 6.9515 8.4525 12.3286 14.7258 18.4426 19.3244
20.2918
k = 0.6239 0.0000-0.2786 ( 510 PWs) bands (ev):
-0.7672 3.5946 4.1388 7.4025 8.2340 15.1455 20.3644 21.3639
24.1503
k = 0.0000 0.0000 0.5016 ( 522 PWs) bands (ev):
-2.6177 1.8742 11.0852 11.0852 13.1262 13.1262 14.1953 15.5456
23.2440
k = 0.4679 0.8104 0.1672 ( 520 PWs) bands (ev):
-0.4211 0.7992 5.5573 9.1087 10.6299 15.7235 18.2866 20.9063
21.9076
the Fermi energy is 13.1889 ev
! total energy = -25.40229923 Ry
Harris-Foulkes estimate = -25.40229926 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00003265
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00003265
Total force = 0.000046 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 496.28
0.00337471 -0.00000000 -0.00000000 496.44 -0.00 -0.00
0.00000000 0.00337471 0.00000000 0.00 496.44 0.00
-0.00000000 0.00000000 0.00337159 -0.00 0.00 495.98
Entering Dynamics; it = 18 time = 0.12342 pico-seconds
new lattice vectors (alat unit) :
0.534104220 0.000000000 0.747293199
-0.267052003 0.462547766 0.747293262
-0.267052003 -0.462547766 0.747293262
new unit-cell volume = 190.8145 (a.u.)^3
new positions in cryst coord
As 0.249992777 0.249992788 0.249992788
As -0.249992777 -0.249992788 -0.249992788
new positions in cart coord (alat unit)
As 0.000000048 0.000000000 0.560453754
As -0.000000048 -0.000000000 -0.560453754
Ekin = 0.00000393 Ry T = 1010.2 K Etot = -24.75295192
new unit-cell volume = 190.81451 a.u.^3 ( 28.27579 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.534104220 0.000000000 0.747293199
-0.267052003 0.462547766 0.747293262
-0.267052003 -0.462547766 0.747293262
ATOMIC_POSITIONS (crystal)
As 0.249992777 0.249992788 0.249992788
As -0.249992777 -0.249992788 -0.249992788
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.98801, renormalised to 10.00000
total cpu time spent up to now is 9.1 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 = 1.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.95E-09, avg # of iterations = 3.0
total cpu time spent up to now is 9.3 secs
k = 0.0000 0.0000 0.1673 band energies (ev):
-4.8440 8.1798 10.7737 10.7737 13.4933 17.1689 17.1689 18.1399
18.8977
k =-0.1560-0.2702 0.2788 band energies (ev):
-3.3763 3.7752 8.4053 12.4962 12.5006 13.8172 15.6024 19.2099
19.9075
k = 0.3120 0.5405-0.0558 band energies (ev):
-1.1962 0.3027 9.2401 9.8674 11.3013 14.5056 16.6324 17.3500
22.3968
k = 0.1560 0.2702 0.0558 band energies (ev):
-4.1228 5.8702 9.4417 10.2751 12.4293 16.2898 17.4881 17.9066
18.7305
k =-0.3120 0.0000 0.3903 band energies (ev):
-2.6533 4.4396 7.7154 8.1253 8.9356 15.8523 19.0302 19.9032
20.3417
k = 0.1560 0.8107 0.0558 band energies (ev):
0.0200 1.4900 4.8552 6.2932 11.6880 16.1091 18.0872 21.7698
22.7857
k = 0.0000 0.5405 0.1673 band energies (ev):
-1.9370 2.2531 6.9690 8.4723 12.3542 14.7532 18.4705 19.3546
20.3232
k = 0.6241 0.0000-0.2788 band energies (ev):
-0.7523 3.6151 4.1538 7.4190 8.2550 15.1683 20.3958 21.3980
24.1886
k = 0.0000 0.0000 0.5018 band energies (ev):
-2.6049 1.8923 11.1051 11.1051 13.1481 13.1481 14.2234 15.5736
23.2784
k = 0.4681 0.8107 0.1673 band energies (ev):
-0.4059 0.8165 5.5728 9.1268 10.6523 15.7485 18.3175 20.9357
21.9400
the Fermi energy is 13.2107 ev
total energy = -25.40152432 Ry
Harris-Foulkes estimate = -25.39227839 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.25E-09, avg # of iterations = 3.0
total cpu time spent up to now is 9.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8463 8.1788 10.7723 10.7723 13.4925 17.1668 17.1668 18.1376
18.8924
k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev):
-3.3784 3.7738 8.4027 12.4939 12.4992 13.8145 15.6005 19.2079
19.9026
k = 0.3120 0.5405-0.0558 ( 520 PWs) bands (ev):
-1.1982 0.3008 9.2375 9.8652 11.2987 14.5038 16.6297 17.3478
22.3926
k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev):
-4.1250 5.8691 9.4397 10.2733 12.4267 16.2884 17.4831 17.9046
18.7284
k =-0.3120 0.0000 0.3903 ( 519 PWs) bands (ev):
-2.6554 4.4384 7.7125 8.1230 8.9335 15.8463 19.0286 19.9014
20.3411
k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev):
0.0184 1.4885 4.8519 6.2902 11.6862 16.1075 18.0819 21.7685
22.7813
k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev):
-1.9390 2.2516 6.9661 8.4695 12.3526 14.7509 18.4667 19.3517
20.3215
k = 0.6241 0.0000-0.2788 ( 510 PWs) bands (ev):
-0.7539 3.6139 4.1503 7.4166 8.2528 15.1622 20.3948 21.3970
24.1886
k = 0.0000 0.0000 0.5018 ( 522 PWs) bands (ev):
-2.6070 1.8906 11.1032 11.1032 13.1459 13.1459 14.2204 15.5705
23.2746
k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev):
-0.4078 0.8149 5.5695 9.1244 10.6496 15.7472 18.3155 20.9323
21.9376
the Fermi energy is 13.2085 ev
! total energy = -25.40152461 Ry
Harris-Foulkes estimate = -25.40152465 Ry
estimated scf accuracy < 0.00000007 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 0.00003148
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00003148
Total force = 0.000045 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 499.46
0.00339538 -0.00000000 -0.00000000 499.48 -0.00 -0.00
-0.00000000 0.00339538 -0.00000000 -0.00 499.48 -0.00
-0.00000000 0.00000000 0.00339494 -0.00 0.00 499.41
Entering Dynamics; it = 19 time = 0.13068 pico-seconds
new lattice vectors (alat unit) :
0.534069392 0.000000000 0.746861564
-0.267034590 0.462517604 0.746861629
-0.267034590 -0.462517604 0.746861629
new unit-cell volume = 190.6794 (a.u.)^3
new positions in cryst coord
As 0.249993103 0.249993114 0.249993114
As -0.249993103 -0.249993114 -0.249993114
new positions in cart coord (alat unit)
As 0.000000047 0.000000000 0.560130770
As -0.000000047 -0.000000000 -0.560130770
Ekin = 0.00000194 Ry T = 954.1 K Etot = -24.75295723
new unit-cell volume = 190.67942 a.u.^3 ( 28.25578 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.534069392 0.000000000 0.746861564
-0.267034590 0.462517604 0.746861629
-0.267034590 -0.462517604 0.746861629
ATOMIC_POSITIONS (crystal)
As 0.249993103 0.249993114 0.249993114
As -0.249993103 -0.249993114 -0.249993114
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.99292, renormalised to 10.00000
total cpu time spent up to now is 9.5 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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.73E-09, avg # of iterations = 3.0
total cpu time spent up to now is 9.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1674 ( 531 PWs) bands (ev):
-4.8406 8.1980 10.7805 10.7805 13.5094 17.1815 17.1815 18.1516
18.9123
k =-0.1560-0.2703 0.2789 ( 522 PWs) bands (ev):
-3.3720 3.7830 8.4184 12.5054 12.5102 13.8269 15.6175 19.2300
19.9136
k = 0.3121 0.5405-0.0558 ( 520 PWs) bands (ev):
-1.1920 0.3087 9.2531 9.8745 11.3107 14.5183 16.6476 17.3726
22.4208
k = 0.1560 0.2703 0.0558 ( 525 PWs) bands (ev):
-4.1195 5.8795 9.4478 10.2887 12.4413 16.3101 17.5037 17.9226
18.7462
k =-0.3121 0.0000 0.3905 ( 519 PWs) bands (ev):
-2.6481 4.4533 7.7219 8.1294 8.9448 15.8598 19.0421 19.9150
20.3560
k = 0.1560 0.8108 0.0558 ( 510 PWs) bands (ev):
0.0273 1.4965 4.8596 6.3024 11.7010 16.1209 18.0931 21.7912
22.8040
k = 0.0000 0.5405 0.1674 ( 521 PWs) bands (ev):
-1.9327 2.2600 6.9760 8.4816 12.3703 14.7701 18.4830 19.3670
20.3382
k = 0.6241 0.0000-0.2789 ( 510 PWs) bands (ev):
-0.7463 3.6258 4.1595 7.4230 8.2654 15.1780 20.4140 21.4161
24.2121
k = 0.0000 0.0000 0.5021 ( 522 PWs) bands (ev):
-2.5988 1.9040 11.1107 11.1107 13.1554 13.1554 14.2312 15.5816
23.2964
k = 0.4681 0.8108 0.1674 ( 520 PWs) bands (ev):
-0.3979 0.8261 5.5767 9.1319 10.6595 15.7584 18.3278 20.9496
21.9565
the Fermi energy is 13.2181 ev
! total energy = -25.40106449 Ry
Harris-Foulkes estimate = -25.39560132 Ry
estimated scf accuracy < 0.00000010 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 0.00003016
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00003016
Total force = 0.000043 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 502.56
0.00341423 -0.00000000 -0.00000000 502.25 -0.00 -0.00
-0.00000000 0.00341423 -0.00000000 -0.00 502.25 -0.00
-0.00000000 -0.00000000 0.00342055 -0.00 -0.00 503.18
Entering Dynamics; it = 20 time = 0.13794 pico-seconds
new lattice vectors (alat unit) :
0.534097701 0.000000000 0.747225909
-0.267048743 0.462542120 0.747225973
-0.267048743 -0.462542120 0.747225973
new unit-cell volume = 190.7927 (a.u.)^3
new positions in cryst coord
As 0.249993416 0.249993427 0.249993427
As -0.249993416 -0.249993427 -0.249993427
new positions in cart coord (alat unit)
As 0.000000048 0.000000000 0.560404720
As -0.000000048 -0.000000000 -0.560404720
Ekin = 0.00000108 Ry T = 903.9 K Etot = -24.75295711
new unit-cell volume = 190.79267 a.u.^3 ( 28.27256 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.534097701 0.000000000 0.747225909
-0.267048743 0.462542120 0.747225973
-0.267048743 -0.462542120 0.747225973
ATOMIC_POSITIONS (crystal)
As 0.249993416 0.249993427 0.249993427
As -0.249993416 -0.249993427 -0.249993427
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.00594, renormalised to 10.00000
total cpu time spent up to now is 9.9 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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.67E-09, avg # of iterations = 3.0
total cpu time spent up to now is 10.0 secs
k = 0.0000 0.0000 0.1673 band energies (ev):
-4.8468 8.1811 10.7726 10.7727 13.4947 17.1679 17.1679 18.1385
18.8925
k =-0.1560-0.2702 0.2788 band energies (ev):
-3.3788 3.7743 8.4037 12.4943 12.5000 13.8149 15.6019 19.2101
19.9015
k = 0.3121 0.5405-0.0558 band energies (ev):
-1.1985 0.3008 9.2383 9.8652 11.2991 14.5049 16.6309 17.3502
22.3945
k = 0.1560 0.2702 0.0558 band energies (ev):
-4.1256 5.8699 9.4398 10.2746 12.4274 16.2909 17.4833 17.9062
18.7299
k =-0.3121 0.0000 0.3903 band energies (ev):
-2.6556 4.4400 7.7122 8.1226 8.9340 15.8450 19.0297 19.9024
20.3430
k = 0.1560 0.8107 0.0558 band energies (ev):
0.0187 1.4887 4.8511 6.2903 11.6874 16.1087 18.0805 21.7712
22.7822
k = 0.0000 0.5405 0.1673 band energies (ev):
-1.9393 2.2520 6.9659 8.4697 12.3543 14.7526 18.4670 19.3525
20.3231
k = 0.6241 0.0000-0.2788 band energies (ev):
-0.7538 3.6150 4.1497 7.4161 8.2534 15.1612 20.3972 21.3993
24.1922
k = 0.0000 0.0000 0.5019 band energies (ev):
-2.6071 1.8915 11.1031 11.1031 13.1460 13.1460 14.2203 15.5704
23.2758
k = 0.4681 0.8107 0.1673 band energies (ev):
-0.4075 0.8156 5.5687 9.1241 10.6495 15.7481 18.3163 20.9330
21.9392
the Fermi energy is 13.2087 ev
total energy = -25.40145029 Ry
Harris-Foulkes estimate = -25.40602700 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.20E-09, avg # of iterations = 2.2
total cpu time spent up to now is 10.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8460 8.1811 10.7729 10.7729 13.4945 17.1685 17.1685 18.1392
18.8951
k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev):
-3.3781 3.7746 8.4046 12.4952 12.5003 13.8159 15.6025 19.2107
19.9039
k = 0.3121 0.5405-0.0558 ( 520 PWs) bands (ev):
-1.1979 0.3014 9.2393 9.8660 11.3000 14.5055 16.6319 17.3510
22.3965
k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev):
-4.1248 5.8700 9.4404 10.2751 12.4284 16.2911 17.4858 17.9068
18.7305
k =-0.3121 0.0000 0.3903 ( 519 PWs) bands (ev):
-2.6549 4.4401 7.7134 8.1234 8.9347 15.8480 19.0301 19.9029
20.3427
k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev):
0.0191 1.4891 4.8526 6.2916 11.6879 16.1090 18.0832 21.7714
22.7843
k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev):
-1.9387 2.2523 6.9671 8.4708 12.3547 14.7533 18.4687 19.3536
20.3235
k = 0.6241 0.0000-0.2788 ( 510 PWs) bands (ev):
-0.7534 3.6151 4.1512 7.4170 8.2542 15.1643 20.3972 21.3993
24.1915
k = 0.0000 0.0000 0.5019 ( 522 PWs) bands (ev):
-2.6064 1.8920 11.1038 11.1038 13.1468 13.1468 14.2215 15.5717
23.2774
k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev):
-0.4069 0.8160 5.5701 9.1250 10.6506 15.7483 18.3168 20.9345
21.9400
the Fermi energy is 13.2095 ev
! total energy = -25.40145041 Ry
Harris-Foulkes estimate = -25.40145041 Ry
estimated scf accuracy < 8.9E-09 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 0.00002869
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00002869
Total force = 0.000041 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 500.07
0.00339916 -0.00000000 -0.00000000 500.03 -0.00 -0.00
-0.00000000 0.00339916 0.00000000 -0.00 500.03 0.00
-0.00000000 -0.00000000 0.00339980 -0.00 -0.00 500.13
Entering Dynamics; it = 21 time = 0.14520 pico-seconds
new lattice vectors (alat unit) :
0.534099995 0.000000000 0.747237951
-0.267049891 0.462544107 0.747238017
-0.267049891 -0.462544107 0.747238017
new unit-cell volume = 190.7974 (a.u.)^3
new positions in cryst coord
As 0.249993711 0.249993722 0.249993722
As -0.249993711 -0.249993722 -0.249993722
new positions in cart coord (alat unit)
As 0.000000047 0.000000000 0.560414415
As -0.000000047 -0.000000000 -0.560414415
Ekin = 0.00000000 Ry T = 858.7 K Etot = -24.75295920
new unit-cell volume = 190.79738 a.u.^3 ( 28.27325 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.534099995 0.000000000 0.747237951
-0.267049891 0.462544107 0.747238017
-0.267049891 -0.462544107 0.747238017
ATOMIC_POSITIONS (crystal)
As 0.249993711 0.249993722 0.249993722
As -0.249993711 -0.249993722 -0.249993722
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 10.3 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 = 8.87E-12, avg # of iterations = 3.0
total cpu time spent up to now is 10.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8461 8.1807 10.7728 10.7728 13.4941 17.1682 17.1682 18.1388
18.8945
k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev):
-3.3781 3.7744 8.4042 12.4949 12.5001 13.8156 15.6021 19.2102
19.9035
k = 0.3121 0.5405-0.0558 ( 520 PWs) bands (ev):
-1.1980 0.3012 9.2390 9.8658 11.2997 14.5051 16.6314 17.3504
22.3957
k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev):
-4.1249 5.8699 9.4402 10.2748 12.4280 16.2906 17.4852 17.9064
18.7301
k =-0.3121 0.0000 0.3903 ( 519 PWs) bands (ev):
-2.6550 4.4398 7.7131 8.1233 8.9345 15.8475 19.0297 19.9025
20.3424
k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev):
0.0190 1.4889 4.8524 6.2913 11.6876 16.1087 18.0828 21.7708
22.7836
k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev):
-1.9388 2.2521 6.9668 8.4705 12.3543 14.7528 18.4682 19.3531
20.3231
k = 0.6241 0.0000-0.2788 ( 510 PWs) bands (ev):
-0.7535 3.6149 4.1510 7.4169 8.2539 15.1638 20.3967 21.3988
24.1910
k = 0.0000 0.0000 0.5018 ( 522 PWs) bands (ev):
-2.6065 1.8917 11.1036 11.1036 13.1466 13.1466 14.2212 15.5713
23.2768
k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev):
-0.4070 0.8158 5.5699 9.1248 10.6503 15.7481 18.3165 20.9340
21.9395
the Fermi energy is 13.2092 ev
! total energy = -25.40146643 Ry
Harris-Foulkes estimate = -25.40165694 Ry
estimated scf accuracy < 8.5E-10 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 0.00002724
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00002724
Total force = 0.000039 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 499.89
0.00339802 -0.00000000 -0.00000000 499.87 -0.00 -0.00
0.00000000 0.00339802 -0.00000000 0.00 499.87 -0.00
-0.00000000 -0.00000000 0.00339848 -0.00 -0.00 499.93
Entering Dynamics; it = 22 time = 0.15246 pico-seconds
new lattice vectors (alat unit) :
0.534098167 0.000000000 0.747233830
-0.267048977 0.462542524 0.747233895
-0.267048977 -0.462542524 0.747233895
new unit-cell volume = 190.7950 (a.u.)^3
new positions in cryst coord
As 0.249993992 0.249994003 0.249994003
As -0.249993992 -0.249994003 -0.249994003
new positions in cart coord (alat unit)
As 0.000000047 0.000000000 0.560411953
As -0.000000047 -0.000000000 -0.560411953
Ekin = 0.00000000 Ry T = 817.8 K Etot = -24.75295920
new unit-cell volume = 190.79502 a.u.^3 ( 28.27291 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.534098167 0.000000000 0.747233830
-0.267048977 0.462542524 0.747233895
-0.267048977 -0.462542524 0.747233895
ATOMIC_POSITIONS (crystal)
As 0.249993992 0.249994003 0.249994003
As -0.249993992 -0.249994003 -0.249994003
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.99988, renormalised to 10.00000
total cpu time spent up to now is 10.6 secs
per-process dynamical memory: 6.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.97E-12, avg # of iterations = 2.1
total cpu time spent up to now is 10.7 secs
End of self-consistent calculation
k = 0.0000-0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8460 8.1809 10.7730 10.7730 13.4944 17.1684 17.1684 18.1391
18.8949
k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev):
-3.3780 3.7746 8.4045 12.4951 12.5003 13.8158 15.6024 19.2105
19.9038
k = 0.3121 0.5405-0.0558 ( 520 PWs) bands (ev):
-1.1978 0.3014 9.2392 9.8660 11.3000 14.5054 16.6317 17.3507
22.3961
k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev):
-4.1248 5.8700 9.4404 10.2750 12.4283 16.2909 17.4856 17.9067
18.7304
k =-0.3121 0.0000 0.3903 ( 519 PWs) bands (ev):
-2.6549 4.4400 7.7134 8.1235 8.9347 15.8479 19.0300 19.9028
20.3427
k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev):
0.0191 1.4891 4.8526 6.2915 11.6878 16.1089 18.0831 21.7712
22.7840
k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev):
-1.9386 2.2523 6.9670 8.4707 12.3546 14.7531 18.4686 19.3535
20.3234
k = 0.6241 0.0000-0.2788 ( 510 PWs) bands (ev):
-0.7534 3.6150 4.1512 7.4170 8.2541 15.1641 20.3970 21.3991
24.1913
k = 0.0000 0.0000 0.5019 ( 522 PWs) bands (ev):
-2.6064 1.8919 11.1038 11.1038 13.1468 13.1468 14.2215 15.5717
23.2772
k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev):
-0.4069 0.8159 5.5701 9.1250 10.6506 15.7483 18.3168 20.9343
21.9398
the Fermi energy is 13.2094 ev
! total energy = -25.40145842 Ry
Harris-Foulkes estimate = -25.40136310 Ry
estimated scf accuracy < 3.0E-10 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 0.00002578
atom 2 type 1 force = -0.00000000 0.00000000 -0.00002578
Total force = 0.000036 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 499.99
0.00339869 0.00000000 -0.00000000 499.96 0.00 -0.00
0.00000000 0.00339869 -0.00000000 0.00 499.96 -0.00
-0.00000000 -0.00000000 0.00339918 -0.00 -0.00 500.04
Wentzcovitch Damped Cell Dynamics Minimization:
convergence achieved, Efinal= -25.40145842
------------------------------------------------------------------------
Final estimate of lattice vectors (input alat units)
0.534098167 0.000000000 0.747233830
-0.267048977 0.462542524 0.747233895
-0.267048977 -0.462542524 0.747233895
final unit-cell volume = 190.7950 (a.u.)^3
input alat = 7.0103 (a.u.)
Begin final coordinates
new unit-cell volume = 190.79502 a.u.^3 ( 28.27291 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.534098167 0.000000000 0.747233830
-0.267048977 0.462542524 0.747233895
-0.267048977 -0.462542524 0.747233895
ATOMIC_POSITIONS (crystal)
As 0.249993992 0.249994003 0.249994003
As -0.249993992 -0.249994003 -0.249994003
End final coordinates
Writing output data file pwscf.save
init_run : 0.10s CPU 0.10s WALL ( 1 calls)
electrons : 6.11s CPU 6.24s WALL ( 23 calls)
update_pot : 1.39s CPU 1.39s WALL ( 22 calls)
forces : 0.54s CPU 0.56s WALL ( 23 calls)
stress : 1.18s CPU 1.18s WALL ( 23 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 : 5.19s CPU 5.32s WALL ( 98 calls)
sum_band : 0.76s CPU 0.79s WALL ( 98 calls)
v_of_rho : 0.10s CPU 0.08s WALL ( 109 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 98 calls)
Called by c_bands:
init_us_2 : 0.10s CPU 0.12s WALL ( 2430 calls)
cegterg : 5.11s CPU 5.22s WALL ( 980 calls)
Called by sum_band:
Called by *egterg:
h_psi : 4.02s CPU 4.02s WALL ( 3333 calls)
g_psi : 0.01s CPU 0.02s WALL ( 2343 calls)
cdiaghg : 0.46s CPU 0.44s WALL ( 2983 calls)
Called by h_psi:
h_psi:pot : 4.02s CPU 4.00s WALL ( 3333 calls)
h_psi:calbec : 0.12s CPU 0.11s WALL ( 3333 calls)
vloc_psi : 3.84s CPU 3.80s WALL ( 3333 calls)
add_vuspsi : 0.06s CPU 0.09s WALL ( 3333 calls)
General routines
calbec : 0.14s CPU 0.15s WALL ( 4483 calls)
fft : 0.06s CPU 0.07s WALL ( 574 calls)
fftw : 4.14s CPU 4.13s WALL ( 56958 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
Parallel routines
fft_scatter : 0.58s CPU 0.68s WALL ( 57532 calls)
PWSCF : 10.66s CPU 10.84s WALL
This run was terminated on: 16: 4:29 9Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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