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Program PWSCF v.6.6 starts on 12Nov2020 at 11:21: 1
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
Reading input from relax1.in
Warning: card &CELL ignored
Warning: card CELL_DYNAMICS = 'DAMP-W' , ignored
Warning: card PRESS = 0.00 , ignored
Warning: card WMASS = 0.00700000 ignored
Warning: card / ignored
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 349 349 121 4159 4159 833
bravais-lattice index = 14
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 0)
nstep = 50
celldm(1)= 7.010336 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.495175 celldm(5)= 0.495175 celldm(6)= 0.495175
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.495175 0.868793 0.000000 )
a(3) = ( 0.495175 0.287729 0.819765 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.569957 -0.403996 )
b(2) = ( 0.000000 1.151022 -0.403996 )
b(3) = ( 0.000000 0.000000 1.219862 )
PseudoPot. # 1 for As read from file:
/home/giannozz/q-e-dev/test-suite/..//pseudo/As.pz-bhs.UPF
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
As 5.00 74.90000 As( 1.00)
2 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.2900100 0.2900100 0.2900100 )
2 As tau( 2) = ( -0.2900100 -0.2900100 -0.2900100 )
number of k points= 32 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.0726331 0.0514837), wk = 0.0625000
k( 2) = ( 0.1250000 0.0726331 0.3564493), wk = 0.0625000
k( 3) = ( 0.1250000 0.0726331 -0.5584473), wk = 0.0625000
k( 4) = ( 0.1250000 0.0726331 -0.2534818), wk = 0.0625000
k( 5) = ( 0.1250000 0.3603885 -0.0495153), wk = 0.0625000
k( 6) = ( 0.1250000 0.3603885 0.2554502), wk = 0.0625000
k( 7) = ( 0.1250000 0.3603885 -0.6594464), wk = 0.0625000
k( 8) = ( 0.1250000 0.3603885 -0.3544809), wk = 0.0625000
k( 9) = ( 0.1250000 -0.5028777 0.2534818), wk = 0.0625000
k( 10) = ( 0.1250000 -0.5028777 0.5584473), wk = 0.0625000
k( 11) = ( 0.1250000 -0.5028777 -0.3564493), wk = 0.0625000
k( 12) = ( 0.1250000 -0.5028777 -0.0514837), wk = 0.0625000
k( 13) = ( 0.1250000 -0.2151223 0.1524828), wk = 0.0625000
k( 14) = ( 0.1250000 -0.2151223 0.4574483), wk = 0.0625000
k( 15) = ( 0.1250000 -0.2151223 -0.4574483), wk = 0.0625000
k( 16) = ( 0.1250000 -0.2151223 -0.1524828), wk = 0.0625000
k( 17) = ( 0.3750000 -0.0698561 -0.0495153), wk = 0.0625000
k( 18) = ( 0.3750000 -0.0698561 0.2554502), wk = 0.0625000
k( 19) = ( 0.3750000 -0.0698561 -0.6594464), wk = 0.0625000
k( 20) = ( 0.3750000 -0.0698561 -0.3544809), wk = 0.0625000
k( 21) = ( 0.3750000 0.2178993 -0.1505144), wk = 0.0625000
k( 22) = ( 0.3750000 0.2178993 0.1544512), wk = 0.0625000
k( 23) = ( 0.3750000 0.2178993 -0.7604454), wk = 0.0625000
k( 24) = ( 0.3750000 0.2178993 -0.4554799), wk = 0.0625000
k( 25) = ( 0.3750000 -0.6453669 0.1524828), wk = 0.0625000
k( 26) = ( 0.3750000 -0.6453669 0.4574483), wk = 0.0625000
k( 27) = ( 0.3750000 -0.6453669 -0.4574483), wk = 0.0625000
k( 28) = ( 0.3750000 -0.6453669 -0.1524828), wk = 0.0625000
k( 29) = ( 0.3750000 -0.3576115 0.0514837), wk = 0.0625000
k( 30) = ( 0.3750000 -0.3576115 0.3564493), wk = 0.0625000
k( 31) = ( 0.3750000 -0.3576115 -0.5584473), wk = 0.0625000
k( 32) = ( 0.3750000 -0.3576115 -0.2534818), wk = 0.0625000
Dense grid: 4159 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 5.46 MB
Initial potential from superposition of free atoms
starting charge 9.99960, renormalised to 10.00000
Starting wfcs are 8 randomized atomic wfcs + 1 random wfcs
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.5
total cpu time spent up to now is 1.1 secs
total energy = -24.09350658 Ry
estimated scf accuracy < 0.17293402 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.73E-03, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
total energy = -24.13169777 Ry
estimated scf accuracy < 0.01104868 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.10E-04, avg # of iterations = 3.1
total cpu time spent up to now is 2.1 secs
total energy = -24.13425338 Ry
estimated scf accuracy < 0.00026927 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.69E-06, avg # of iterations = 5.9
total cpu time spent up to now is 2.8 secs
total energy = -24.13436445 Ry
estimated scf accuracy < 0.00001049 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.05E-07, avg # of iterations = 2.3
total cpu time spent up to now is 3.2 secs
total energy = -24.13436759 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.08E-09, avg # of iterations = 3.4
total cpu time spent up to now is 3.8 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-9.3140 2.7892 5.1139 5.8741 6.5051 10.9461 12.4574 14.0498
15.3668
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-8.6810 0.2144 3.6485 5.5690 7.5910 10.7206 12.1543 14.9515
16.0831
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-8.1259 -1.6209 3.9677 5.1045 7.8089 9.4753 14.6728 15.3729
17.0707
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-8.9243 0.4537 5.1641 5.2338 8.2674 10.5829 11.9383 14.1187
15.5268
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-8.5684 -0.6626 3.8369 5.4848 9.3870 10.7312 12.7473 14.6888
15.2101
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-8.4733 0.8550 3.2921 4.4286 4.9741 11.4141 14.7840 15.5177
16.6918
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-7.9116 -0.5064 1.3216 3.8639 8.7131 10.5215 13.7941 14.5473
18.1421
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-8.0035 -1.9600 3.2864 4.7934 9.8487 10.7219 12.9645 15.0320
17.0083
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-7.9367 -2.3334 3.8458 4.8799 9.2920 10.8960 13.5310 14.8654
16.7306
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-7.8787 -0.8785 1.7859 3.6938 8.5229 11.4810 13.3165 14.1111
18.5516
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-8.0859 0.5893 2.8037 3.1794 4.5996 10.9068 15.0902 17.4406
18.0007
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-8.1708 -1.0356 3.0268 4.1657 9.2647 11.5551 12.2024 14.9869
15.7578
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-8.9083 0.3234 4.9294 5.5173 8.5158 10.3173 11.9060 14.6488
16.0755
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-8.1308 -1.4370 3.3909 4.9862 7.7015 11.0355 13.4848 14.7665
17.3251
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-8.3066 -0.1444 2.7319 4.3509 7.4749 11.6910 12.5126 13.6431
18.5924
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-9.0201 2.1947 4.0375 5.3940 5.9161 10.9372 13.3153 15.3048
15.5853
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-8.8134 1.8579 3.5664 4.7250 6.1916 10.6561 13.4126 14.6003
15.2244
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-8.4621 0.5047 2.7694 4.5071 7.6668 9.7112 11.8654 15.4373
19.7472
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-7.8863 -1.2396 2.8579 3.6379 7.5630 10.2425 14.1494 16.4874
17.1528
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-8.3460 0.2730 2.0067 4.8718 8.0090 10.9158 12.0738 13.6977
18.2863
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-8.3817 -0.2945 3.0541 4.6803 8.5711 9.7889 11.8486 16.3054
16.5648
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-8.5774 0.4505 3.5717 5.3967 5.9720 10.9946 13.7970 14.9294
15.3215
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-8.0767 -0.1147 1.1310 4.9405 8.3343 9.6833 13.9922 15.5190
17.5299
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-7.7938 -1.7296 2.9555 4.3074 7.3136 9.5494 13.9139 16.9536
18.8807
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-7.7424 -1.8537 2.8997 3.4612 9.2660 10.5142 13.3901 15.9398
16.7881
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-8.0499 -0.4078 1.3480 4.7044 8.8691 10.1739 13.9609 14.2412
17.5258
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-8.2146 0.6240 2.5581 3.7179 5.2478 12.5770 14.4073 15.2225
16.8406
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-7.9562 -0.5391 2.1169 3.1603 9.3650 10.1078 12.2296 15.9129
17.9189
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-8.3252 0.1177 1.9638 5.0882 7.9503 10.9025 12.0887 14.1816
19.0752
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-7.8751 -1.3841 3.3150 3.9112 7.1244 8.7612 14.5884 17.6780
18.3700
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-8.0513 0.1620 2.0571 3.1557 7.2251 11.2669 12.0822 16.2723
19.4751
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-8.4460 0.8492 2.8590 4.8678 5.5745 10.4820 13.6605 15.5217
17.0091
the Fermi energy is 9.4299 ev
! total energy = -24.13436770 Ry
estimated scf accuracy < 0.00000001 Ry
smearing contrib. (-TS) = 0.00002388 Ry
internal energy E=F+TS = -24.13439158 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 4.58550493 Ry
hartree contribution = 2.66968291 Ry
xc contribution = -6.84728705 Ry
ewald contribution = -24.54229237 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.62799807 2.04866087 -1.63036068
atom 2 type 1 force = -0.62799807 -2.04866087 1.63036068
Total force = 3.807747 Total SCF correction = 0.000096
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
energy new = -24.1343676990 Ry
new trust radius = 0.5000000000 bohr
new conv_thr = 0.0000001000 Ry
ATOMIC_POSITIONS (alat)
As 0.3066455197 0.3442785396 0.2468221329
As -0.3066455197 -0.3442785396 -0.2468221329
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3.9 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.00E-06, avg # of iterations = 15.3
total cpu time spent up to now is 5.9 secs
total energy = -25.15017258 Ry
estimated scf accuracy < 0.09906254 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.91E-04, avg # of iterations = 2.0
total cpu time spent up to now is 6.3 secs
total energy = -25.17407627 Ry
estimated scf accuracy < 0.00957010 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.57E-05, avg # of iterations = 1.9
total cpu time spent up to now is 6.8 secs
total energy = -25.17583396 Ry
estimated scf accuracy < 0.00021124 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.11E-06, avg # of iterations = 5.3
total cpu time spent up to now is 7.4 secs
total energy = -25.17589638 Ry
estimated scf accuracy < 0.00001438 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.44E-07, avg # of iterations = 2.1
total cpu time spent up to now is 7.9 secs
total energy = -25.17589882 Ry
estimated scf accuracy < 0.00000050 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.99E-09, avg # of iterations = 2.7
total cpu time spent up to now is 8.4 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-8.0586 2.5751 4.4213 7.3577 8.0261 10.2437 12.1370 13.3676
14.0838
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-6.9922 -1.2147 3.5015 7.6291 8.7141 10.5715 11.4501 14.9327
15.5627
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-5.3659 -4.0670 3.7960 6.9973 8.1914 9.5784 14.5967 16.1384
16.6307
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-7.4805 -0.3960 5.7321 6.5669 8.5102 10.0279 11.9165 13.2605
15.9289
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-6.9783 -1.2826 3.5501 7.6211 8.7584 10.6536 11.4076 14.9340
15.5222
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-6.8215 0.5397 1.6185 5.4598 6.2172 10.8437 15.4972 16.0113
16.6878
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-5.5194 -2.5751 1.3494 4.9006 9.2982 10.6159 13.7009 14.0660
18.0743
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-5.5816 -3.6870 3.4784 6.2840 8.6527 10.2287 14.5607 14.8696
17.1241
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-5.2608 -4.2077 3.8176 6.9600 8.2298 9.6901 14.5547 16.0414
16.6921
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-5.5110 -2.5981 1.3720 4.8893 9.2707 10.6774 13.6826 14.0478
18.0954
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-6.2325 0.1274 1.3475 3.5083 5.9586 10.4716 15.4621 16.8714
17.7660
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-6.3549 -1.8690 3.2318 4.6697 9.8451 10.4283 11.6349 14.9453
16.6714
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-7.4789 -0.4046 5.7534 6.5523 8.4999 10.0477 11.8952 13.2862
15.9543
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-5.6250 -3.6160 3.4732 6.2784 8.5732 10.2342 14.5758 14.8825
17.1759
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-6.3756 -1.7964 3.1857 4.6728 9.6700 10.5258 11.6647 14.8914
16.8035
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-7.6940 2.2311 4.2106 4.6584 7.7827 10.1148 12.9032 13.4934
16.4968
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-7.4349 2.4388 3.1527 4.1333 7.5529 10.0075 12.9639 13.1798
16.6381
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-6.7160 -0.9484 2.7335 5.9221 8.4892 9.3835 11.5781 16.3122
17.6788
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-4.8273 -4.0390 3.1171 4.3119 8.4542 10.0345 15.0931 16.0646
17.8215
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-6.6678 -0.7858 2.6739 5.3629 7.9706 11.0374 11.6944 13.1838
18.4698
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-6.7051 -1.0112 2.7762 5.9593 8.4164 9.4895 11.5458 16.3792
17.5421
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-6.9599 0.0126 2.1013 6.8348 7.5011 10.2453 14.0975 14.3686
15.3060
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-5.9343 -1.9480 1.0553 6.6139 7.9988 10.9610 13.1275 14.9685
17.2785
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-4.9681 -3.8910 3.1222 5.5787 7.0178 8.5214 16.5306 17.3072
17.9720
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-4.6310 -4.2675 3.1289 4.3168 8.5240 10.0442 15.0700 15.9912
17.7578
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-5.9293 -1.9658 1.0688 6.5526 8.0957 10.9525 13.1301 14.9061
17.2790
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-6.4267 -0.0493 1.7850 3.7994 6.4703 12.3016 14.6381 15.4987
17.1170
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-5.9959 -1.6553 2.8750 3.0118 8.9211 10.3534 11.8816 16.9453
17.5802
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-6.6654 -0.7961 2.6711 5.3836 7.9578 11.0262 11.7205 13.1821
18.4952
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-5.0256 -3.8127 3.1320 5.4850 7.1331 8.4320 16.6456 17.3769
17.8654
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-6.0128 -1.5940 2.8634 2.9876 8.8015 10.4315 11.8879 17.0244
17.5671
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-6.9441 1.5783 2.1152 3.9556 7.2258 9.6898 12.7861 14.1842
17.6115
the Fermi energy is 9.3391 ev
! total energy = -25.17589902 Ry
estimated scf accuracy < 0.00000002 Ry
smearing contrib. (-TS) = 0.00000653 Ry
internal energy E=F+TS = -25.17590555 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 6.29458392 Ry
hartree contribution = 1.82468132 Ry
xc contribution = -6.63014426 Ry
ewald contribution = -26.66502653 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.13734715 0.13362589 0.04818711
atom 2 type 1 force = -0.13734715 -0.13362589 -0.04818711
Total force = 0.279436 Total SCF correction = 0.000126
number of scf cycles = 2
number of bfgs steps = 1
energy old = -24.1343676990 Ry
energy new = -25.1758990220 Ry
CASE: energy _new < energy _old
new trust radius = 0.1772704991 bohr
new conv_thr = 0.0000001000 Ry
ATOMIC_POSITIONS (alat)
As 0.3244586419 0.3557248081 0.2606463472
As -0.3244586419 -0.3557248081 -0.2606463472
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 8.5 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.00E-06, avg # of iterations = 11.6
total cpu time spent up to now is 10.0 secs
total energy = -25.23137124 Ry
estimated scf accuracy < 0.00150816 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.51E-05, avg # of iterations = 1.3
total cpu time spent up to now is 10.4 secs
total energy = -25.23155974 Ry
estimated scf accuracy < 0.00004745 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.74E-07, avg # of iterations = 2.1
total cpu time spent up to now is 10.8 secs
total energy = -25.23156832 Ry
estimated scf accuracy < 0.00000231 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.31E-08, avg # of iterations = 2.0
total cpu time spent up to now is 11.3 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-7.8459 3.3513 3.8616 7.4720 8.3660 10.2881 12.0516 12.6888
14.2117
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-6.7584 -0.7930 3.0368 7.9513 8.8240 10.3927 11.9280 14.7215
15.6110
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-5.3770 -3.3243 3.1607 7.1009 8.5578 9.6675 14.2558 15.8081
16.7505
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-7.2966 0.2930 4.7916 6.6849 8.9569 10.2003 12.4161 12.5976
15.9317
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-6.7029 -1.1025 3.3027 7.9834 8.8538 10.5141 11.9633 14.7521
15.5014
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-6.4370 -0.3457 2.2910 5.9130 6.7140 10.1533 15.8373 16.3307
16.7505
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-5.0058 -2.6694 1.1038 5.2320 9.2123 10.6477 14.1706 14.5025
17.0772
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-5.4088 -3.2036 2.9804 6.4221 8.7021 10.3823 14.7575 15.3738
16.2965
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-5.0854 -3.7802 3.3080 7.0130 8.6317 9.9952 14.1536 15.5975
16.9544
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-4.9614 -2.7698 1.1875 5.1889 9.1648 10.7853 14.0792 14.4793
17.1733
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-5.7905 -0.7333 2.0045 3.7369 6.4975 9.8883 15.6272 16.3902
18.5372
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-6.0639 -1.6825 3.1661 4.6643 9.8947 10.8950 11.2674 15.5453
16.0731
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-7.2913 0.2550 4.8736 6.6123 8.8969 10.3114 12.2456 12.7862
16.0314
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-5.5535 -2.9222 2.8981 6.3639 8.5234 10.4104 14.7042 15.4913
16.4111
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-6.1471 -1.3606 2.9122 4.6731 9.6273 10.9314 11.3374 15.4010
16.4484
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-7.4815 3.0078 3.8045 4.7035 8.0717 10.0459 12.5089 12.7378
17.0615
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-7.1985 2.9543 3.4240 3.6845 7.7699 10.0620 12.1291 13.1499
16.8504
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-6.4414 -0.5700 2.3770 5.8581 8.7041 9.2804 12.1240 16.3989
17.2130
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-4.8437 -3.2600 2.5246 4.3754 8.3878 10.3787 15.2061 15.7293
18.3125
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-6.4710 -0.0960 2.7948 4.4081 8.3579 10.9517 11.9193 12.9883
18.3137
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-6.3946 -0.8802 2.6319 5.9924 8.4990 9.4677 12.1337 16.6400
16.8403
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-6.5355 -0.8645 2.8267 7.2121 7.9215 9.9171 14.4292 14.5444
15.5299
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-5.3961 -2.2690 1.0426 6.8215 8.0196 11.4750 13.4997 14.9593
16.3978
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-4.7905 -3.3735 2.5133 5.6084 7.2499 8.7147 16.1189 17.5925
18.2588
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-4.3905 -3.8720 2.6370 4.4016 8.5880 10.3931 15.1052 15.5968
17.9469
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-5.3712 -2.3355 1.0870 6.6104 8.3519 11.4686 13.4466 14.7607
16.4212
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-5.9408 -1.0147 2.4835 3.9829 6.9949 12.0038 14.6399 15.3563
16.8912
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-5.6530 -1.4983 2.6699 3.0670 8.9526 10.5002 12.2272 16.1160
17.8473
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-6.4628 -0.1376 2.7779 4.4760 8.3190 10.9414 12.0447 12.9260
18.3706
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-4.9706 -3.0777 2.4696 5.3461 7.5889 8.4554 16.3674 17.7546
18.0837
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-5.7278 -1.1963 2.4691 3.0377 8.6708 10.6832 12.2176 16.3841
17.7409
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-6.7027 1.7301 2.8856 3.3733 7.5028 9.5900 12.0073 14.0391
17.7601
the Fermi energy is 9.2442 ev
! total energy = -25.23156868 Ry
estimated scf accuracy < 0.00000005 Ry
smearing contrib. (-TS) = -0.00001472 Ry
internal energy E=F+TS = -25.23155397 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 6.51417805 Ry
hartree contribution = 1.74362595 Ry
xc contribution = -6.61179636 Ry
ewald contribution = -26.87756161 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.11060262 0.11633170 -0.01605025
atom 2 type 1 force = -0.11060262 -0.11633170 0.01605025
Total force = 0.228139 Total SCF correction = 0.000101
number of scf cycles = 3
number of bfgs steps = 2
energy old = -25.1758990220 Ry
energy new = -25.2315686847 Ry
CASE: energy _new < energy _old
new trust radius = 0.1949975491 bohr
new conv_thr = 0.0000001000 Ry
ATOMIC_POSITIONS (alat)
As 0.3468736750 0.3674865204 0.2721764251
As -0.3468736750 -0.3674865204 -0.2721764251
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 11.3 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.00E-06, avg # of iterations = 12.1
total cpu time spent up to now is 12.9 secs
total energy = -25.26145464 Ry
estimated scf accuracy < 0.00156266 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.56E-05, avg # of iterations = 1.8
total cpu time spent up to now is 13.4 secs
total energy = -25.26168516 Ry
estimated scf accuracy < 0.00009518 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.52E-07, avg # of iterations = 2.0
total cpu time spent up to now is 13.8 secs
total energy = -25.26170055 Ry
estimated scf accuracy < 0.00000460 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.60E-08, avg # of iterations = 2.3
total cpu time spent up to now is 14.3 secs
total energy = -25.26170119 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.08E-09, avg # of iterations = 3.5
total cpu time spent up to now is 14.8 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-7.7155 2.8810 4.5442 7.3632 8.6507 10.5812 11.6493 12.3064
14.4198
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-6.6269 -0.5476 2.7823 8.0562 8.9078 10.1855 12.5248 14.4548
15.5940
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-5.5081 -2.5614 2.5716 7.0534 8.9873 9.6199 13.8434 15.1896
16.5441
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-7.2137 1.0759 3.7915 6.7162 9.4716 10.3201 11.4027 13.5021
15.7544
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-6.5322 -1.1116 3.3143 8.2410 8.7603 10.2059 12.7304 14.5424
15.5479
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-6.0941 -1.3049 2.9774 6.4333 7.1332 9.4654 16.0756 16.4796
16.5487
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-4.4429 -3.1734 1.1290 5.5765 8.6702 11.0322 14.7898 14.8320
16.0248
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-5.4404 -2.6441 2.5498 6.5495 8.5621 10.3403 14.9476 15.5975
15.9658
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-5.1783 -3.2263 2.9223 6.9675 9.0217 10.0046 13.7055 15.0189
16.7382
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-4.2718 -3.4238 1.2523 5.5019 8.6649 11.1433 14.5052 14.8725
16.2883
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-5.3569 -1.7318 2.6734 3.9700 7.0203 9.3310 15.5882 16.0781
19.3695
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-5.8950 -1.6264 3.1810 4.7361 9.5120 10.6872 11.8866 15.4360
16.4714
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-7.2061 0.9872 3.9418 6.5911 9.3200 10.5467 11.4144 13.5413
15.8263
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-5.6336 -2.1480 2.2951 6.4214 8.3848 10.4380 14.8437 15.6647
16.1489
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-6.0354 -1.0375 2.6615 4.7508 9.3217 10.8823 11.6408 15.6660
16.5407
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-7.3551 2.8773 4.0784 4.8614 8.0930 10.5378 11.9282 12.1098
17.6068
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-7.0476 2.3907 3.4986 4.4481 7.8357 10.4385 11.2844 13.0498
17.0247
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-6.2686 -0.4759 2.3573 5.6777 8.6793 9.2563 12.7825 16.4600
16.7427
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-4.9808 -2.4738 2.0179 4.3452 8.1767 10.7110 14.9440 15.4491
18.9309
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-6.3886 0.6941 2.8125 3.4855 8.8202 10.0795 12.4628 13.1664
18.1002
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-6.1821 -1.0304 2.8488 5.8778 8.5370 9.2408 12.9427 16.2655
16.8618
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-6.1243 -1.8597 3.5886 7.5158 8.3738 9.5796 14.5675 14.7713
15.5728
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-4.7476 -3.1047 1.3747 6.8523 8.0543 11.9368 14.0042 14.8566
15.5231
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-4.8551 -2.7601 2.0525 5.4865 7.4827 8.7172 15.5497 17.8592
18.3759
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-4.5587 -3.2384 2.3243 4.3941 8.4108 10.7126 14.6531 15.5140
18.3608
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-4.6631 -3.2382 1.4302 6.5642 8.5139 12.0067 13.6656 14.6550
15.6343
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-5.4167 -2.1356 3.2100 4.0906 7.5598 11.6860 14.5381 15.0214
16.8888
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-5.4239 -1.5444 2.6647 3.1358 8.6793 10.6207 12.8192 15.3781
18.1927
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-6.3769 0.6111 2.7702 3.6096 8.7442 10.1356 12.7240 12.9665
18.1260
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-5.0789 -2.2554 1.8450 5.1528 7.9363 8.3849 15.7742 17.6433
18.6113
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-5.5630 -0.9611 2.2214 3.0872 8.4152 10.7984 12.7382 15.7344
18.0015
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-6.5533 1.7987 2.4504 4.0219 7.5668 9.8942 11.1446 13.9272
17.6173
the Fermi energy is 9.2838 ev
! total energy = -25.26170126 Ry
estimated scf accuracy < 6.9E-09 Ry
smearing contrib. (-TS) = -0.00005795 Ry
internal energy E=F+TS = -25.26164331 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 6.68300446 Ry
hartree contribution = 1.67042733 Ry
xc contribution = -6.59510474 Ry
ewald contribution = -27.01997037 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.05258915 0.01345045 -0.07606322
atom 2 type 1 force = -0.05258915 -0.01345045 0.07606322
Total force = 0.132153 Total SCF correction = 0.000060
number of scf cycles = 4
number of bfgs steps = 3
energy old = -25.2315686847 Ry
energy new = -25.2617012637 Ry
CASE: energy _new < energy _old
new trust radius = 0.0902668395 bohr
new conv_thr = 0.0000000761 Ry
ATOMIC_POSITIONS (alat)
As 0.3594400869 0.3663754930 0.2695979146
As -0.3594400869 -0.3663754930 -0.2695979146
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 14.9 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 9.4
total cpu time spent up to now is 16.2 secs
total energy = -25.27378362 Ry
estimated scf accuracy < 0.00016476 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.65E-06, avg # of iterations = 1.4
total cpu time spent up to now is 16.6 secs
total energy = -25.27380243 Ry
estimated scf accuracy < 0.00001151 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.15E-07, avg # of iterations = 1.7
total cpu time spent up to now is 17.0 secs
total energy = -25.27380409 Ry
estimated scf accuracy < 0.00000072 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.15E-09, avg # of iterations = 2.0
total cpu time spent up to now is 17.5 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-7.6559 2.7928 4.7829 7.2513 8.8049 10.6611 11.5231 12.2356
14.7009
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-6.5577 -0.5624 2.9112 8.0017 8.9526 10.2238 12.6776 14.3269
15.4610
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-5.4610 -2.4651 2.6005 7.0125 9.0575 9.6754 13.7405 15.0773
16.2034
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-7.1621 1.2597 3.6895 6.6725 9.6736 10.3451 11.1483 13.7403
15.7700
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-6.4779 -1.0357 3.3725 8.1423 8.8059 10.2260 12.8621 14.4060
15.5101
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-5.9924 -1.4118 3.1555 6.4802 7.2036 9.3534 16.0992 16.3906
16.6938
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-4.2675 -3.2660 1.2199 5.6280 8.4334 11.2032 14.7882 15.0145
15.8973
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-5.4393 -2.4374 2.5249 6.5557 8.4491 10.3432 14.9388 15.5765
16.0400
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-5.2031 -3.0128 2.9176 6.9447 9.0583 9.9716 13.5990 15.0064
16.3560
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-4.0704 -3.5279 1.3268 5.5663 8.4135 11.2962 14.6161 14.9590
16.1535
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-5.2356 -1.8287 2.8446 3.9563 7.0821 9.2414 15.5548 16.0520
19.5789
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-5.8461 -1.5226 3.2220 4.7457 9.4140 10.5171 12.1288 15.2962
16.7936
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-7.1563 1.1798 3.8304 6.5556 9.5335 10.5360 11.1555 13.7809
15.8322
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-5.5958 -2.0117 2.2923 6.4452 8.3190 10.4265 14.8449 15.6084
16.1986
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-5.9639 -1.0268 2.7731 4.7650 9.2546 10.6889 11.9241 15.4587
16.8696
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-7.2945 2.7980 4.2698 4.8713 8.1871 10.6971 11.7719 11.9667
17.3860
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-6.9812 2.2866 3.4927 4.7263 7.9069 10.5201 11.1280 12.9228
17.0499
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-6.1955 -0.4965 2.5283 5.6179 8.7067 9.1352 12.9850 16.3882
16.8229
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-4.9446 -2.3370 2.0472 4.3190 8.0888 10.7322 14.9350 15.3389
19.0403
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-6.3337 0.8880 2.7875 3.4203 8.9857 9.7867 12.5339 13.2477
17.9978
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-6.1202 -0.9652 2.9450 5.7855 8.5156 9.1966 13.1320 16.2103
16.9486
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-6.0032 -2.0020 3.8015 7.5068 8.5124 9.6037 14.3073 14.6620
15.5941
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-4.5303 -3.2847 1.5229 6.8476 7.9871 12.0562 14.1083 14.8064
15.4401
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-4.8778 -2.5034 2.0148 5.4059 7.4025 8.7706 15.5316 17.6967
18.6256
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-4.6273 -2.9592 2.3301 4.3595 8.2418 10.7730 14.6663 15.4267
18.5907
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-4.4356 -3.4186 1.5733 6.5981 8.3468 12.1642 13.7610 14.6738
15.5140
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-5.2639 -2.2944 3.4117 4.0953 7.6341 11.6032 14.4770 14.8666
17.0943
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-5.3668 -1.4361 2.6993 3.1199 8.5536 10.5903 13.0036 15.2502
18.4098
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-6.3250 0.8212 2.7537 3.5188 8.9045 9.8536 12.7190 13.1034
18.0761
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-5.0578 -2.0622 1.8198 5.1147 7.7824 8.4873 15.7077 17.5579
18.7862
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-5.4872 -0.9308 2.3203 3.0713 8.3550 10.7084 12.9331 15.5105
18.2897
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-6.4834 1.6966 2.4821 4.2687 7.6316 9.9704 10.9167 13.8229
17.5047
the Fermi energy is 9.2136 ev
! total energy = -25.27380418 Ry
estimated scf accuracy < 9.6E-09 Ry
smearing contrib. (-TS) = -0.00004080 Ry
internal energy E=F+TS = -25.27376338 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 6.78609467 Ry
hartree contribution = 1.62508589 Ry
xc contribution = -6.58645073 Ry
ewald contribution = -27.09849321 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.04859151 -0.03440568 -0.08617804
atom 2 type 1 force = -0.04859151 0.03440568 0.08617804
Total force = 0.148132 Total SCF correction = 0.000089
number of scf cycles = 5
number of bfgs steps = 4
energy old = -25.2617012637 Ry
energy new = -25.2738041751 Ry
CASE: energy _new < energy _old
WARNING: bfgs curvature condition failed, Theta= 0.773
new trust radius = 0.0992935234 bohr
new conv_thr = 0.0000000862 Ry
ATOMIC_POSITIONS (alat)
As 0.3733996337 0.3657974543 0.2672714859
As -0.3733996337 -0.3657974543 -0.2672714859
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 17.6 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 9.2
total cpu time spent up to now is 18.8 secs
total energy = -25.28600949 Ry
estimated scf accuracy < 0.00039148 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.91E-06, avg # of iterations = 1.9
total cpu time spent up to now is 19.3 secs
total energy = -25.28608031 Ry
estimated scf accuracy < 0.00003613 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.61E-07, avg # of iterations = 1.3
total cpu time spent up to now is 19.7 secs
total energy = -25.28608689 Ry
estimated scf accuracy < 0.00000164 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.64E-08, avg # of iterations = 2.2
total cpu time spent up to now is 20.2 secs
total energy = -25.28608715 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.15E-09, avg # of iterations = 2.7
total cpu time spent up to now is 20.7 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-7.5857 2.7172 5.1095 7.1255 8.9898 10.5686 11.3989 12.2813
15.0244
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-6.4816 -0.5609 3.1180 7.9352 8.9063 10.2943 12.8538 14.1630
15.2881
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-5.4186 -2.3298 2.6919 6.9363 9.0678 9.7695 13.6422 14.8890
15.8636
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-7.1016 1.4870 3.6172 6.6196 9.9113 10.3428 10.8553 14.0012
15.7769
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-6.4201 -0.9240 3.4865 8.0154 8.7882 10.2867 13.0097 14.2177
15.3838
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-5.8803 -1.4940 3.3873 6.5044 7.1750 9.3721 16.0132 16.2138
16.8048
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-4.1012 -3.3138 1.3593 5.6212 8.2075 11.4160 14.6735 15.2864
15.7857
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-5.4472 -2.1635 2.5277 6.4965 8.3816 10.3206 14.8602 15.5462
16.1224
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-5.2360 -2.7442 2.9582 6.8733 9.0692 9.9679 13.5179 14.9068
15.9612
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-3.8769 -3.5881 1.4466 5.5746 8.1799 11.4914 14.5966 15.1473
16.0265
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-5.0924 -1.9178 3.0637 3.9070 7.0770 9.2757 15.4665 16.0713
19.6004
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-5.7899 -1.3896 3.3039 4.7268 9.3385 10.3138 12.4381 15.1505
17.1550
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-7.0974 1.4150 3.7452 6.5142 9.7840 10.5137 10.8555 14.0410
15.8051
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-5.5608 -1.8288 2.3312 6.4127 8.2925 10.3919 14.7800 15.5555
16.2148
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-5.8805 -1.0072 2.9454 4.7504 9.2173 10.4541 12.2768 15.2399
17.2418
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-7.2200 2.6918 4.5311 4.8802 8.3084 10.8641 11.5956 11.8829
17.0291
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-6.8988 2.1854 3.4396 5.0982 8.0126 10.4716 11.1203 12.7832
17.0467
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-6.1141 -0.4984 2.7818 5.5014 8.6136 9.1188 13.2389 16.2159
16.9565
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-4.9152 -2.1503 2.1386 4.2377 7.9697 10.7918 14.8736 15.2535
19.1093
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-6.2633 1.0945 2.7552 3.3877 9.2075 9.4568 12.5898 13.3636
17.9041
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-6.0552 -0.8573 3.1048 5.6321 8.4202 9.2014 13.3697 16.1233
17.0298
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-5.8732 -2.1178 4.0843 7.4581 8.6710 9.5903 13.9351 14.4950
15.7188
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-4.2935 -3.4470 1.7312 6.7777 7.8973 12.1887 14.1825 14.8120
15.3571
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-4.9128 -2.1630 1.9994 5.2660 7.2892 8.8531 15.5434 17.4976
18.8603
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-4.7012 -2.6146 2.3800 4.2689 8.0499 10.8516 14.6709 15.3383
18.7899
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-4.1743 -3.5957 1.7741 6.5795 8.1579 12.3165 13.8725 14.7202
15.3878
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-5.0891 -2.4384 3.6724 4.0470 7.7234 11.5540 14.2359 14.8951
17.2913
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-5.3020 -1.2868 2.7534 3.0777 8.4313 10.5490 13.2333 15.1491
18.6037
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-6.2570 1.0400 2.7393 3.4552 9.0862 9.5693 12.7031 13.2753
18.0096
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-5.0397 -1.8137 1.8318 5.0298 7.5755 8.6466 15.6614 17.4117
18.9185
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-5.3961 -0.8902 2.4719 3.0204 8.3017 10.6175 13.1763 15.3119
18.5490
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-6.3902 1.4918 2.5708 4.5917 7.7250 10.0732 10.6829 13.7452
17.3708
the Fermi energy is 9.2217 ev
! total energy = -25.28608719 Ry
estimated scf accuracy < 6.0E-09 Ry
smearing contrib. (-TS) = -0.00006799 Ry
internal energy E=F+TS = -25.28601920 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 6.90330102 Ry
hartree contribution = 1.57537715 Ry
xc contribution = -6.57682208 Ry
ewald contribution = -27.18787529 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.04415688 -0.08307178 -0.09502160
atom 2 type 1 force = -0.04415688 0.08307178 0.09502160
Total force = 0.189102 Total SCF correction = 0.000080
number of scf cycles = 6
number of bfgs steps = 5
energy old = -25.2738041751 Ry
energy new = -25.2860871907 Ry
CASE: energy _new < energy _old
new trust radius = 0.1489402851 bohr
new conv_thr = 0.0000000950 Ry
ATOMIC_POSITIONS (alat)
As 0.3942986904 0.3646932155 0.2636116205
As -0.3942986904 -0.3646932155 -0.2636116205
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 20.8 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 10.4
total cpu time spent up to now is 22.2 secs
total energy = -25.30752659 Ry
estimated scf accuracy < 0.00178405 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.78E-05, avg # of iterations = 1.9
total cpu time spent up to now is 22.7 secs
total energy = -25.30792723 Ry
estimated scf accuracy < 0.00038110 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.81E-06, avg # of iterations = 1.1
total cpu time spent up to now is 23.1 secs
total energy = -25.30798746 Ry
estimated scf accuracy < 0.00000725 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.25E-08, avg # of iterations = 2.5
total cpu time spent up to now is 23.6 secs
total energy = -25.30798889 Ry
estimated scf accuracy < 0.00000040 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.01E-09, avg # of iterations = 2.3
total cpu time spent up to now is 24.1 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-7.4843 2.6814 5.6250 6.9624 9.2583 10.1376 11.2535 12.6244
15.3779
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-6.3817 -0.5144 3.5002 7.8409 8.6973 10.4349 12.9733 13.9278
15.0885
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-5.3718 -2.1127 2.9342 6.8096 8.9396 9.9409 13.4719 14.5465
15.5236
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-7.0129 1.7941 3.6290 6.5624 10.1205 10.3589 10.4939 14.2563
15.7671
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-6.3443 -0.7311 3.7291 7.8620 8.6267 10.4376 13.0946 13.9196
15.1993
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-5.7397 -1.5130 3.7443 6.5084 6.9053 9.6725 15.6553 15.9905
16.7830
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-4.0237 -3.1727 1.6034 5.4889 7.9758 11.7403 14.3957 15.6562
15.7373
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-5.4577 -1.7458 2.5965 6.3325 8.3692 10.2471 14.6651 15.4160
16.1857
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-5.2714 -2.3604 3.1105 6.7505 8.9562 10.0458 13.4112 14.5992
15.5526
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-3.9215 -3.3067 1.6614 5.4601 7.9509 11.7974 14.3517 15.5097
15.9352
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-4.8980 -1.9687 3.3948 3.7762 6.9149 9.5778 15.3069 16.1080
19.2679
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-5.7065 -1.1907 3.4853 4.6586 9.3129 10.0036 12.9104 14.9373
17.1165
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-7.0102 1.7362 3.7283 6.4789 10.0608 10.4029 10.5525 14.2812
15.7994
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-5.5205 -1.5385 2.4657 6.2857 8.3172 10.2974 14.6055 15.4021
16.2159
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-5.7621 -0.9595 3.2612 4.6811 9.2319 10.0954 12.8083 14.9618
17.0669
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-7.1066 2.5476 4.7696 5.0644 8.4867 10.9440 11.4143 11.9742
16.4696
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-6.7726 2.0726 3.3273 5.6906 8.2026 10.1870 11.3079 12.6362
16.9879
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-6.0079 -0.4344 3.2181 5.2713 8.3008 9.2405 13.6098 15.9873
17.0572
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-4.8892 -1.8409 2.3729 4.0511 7.7404 10.9221 14.6947 15.2134
19.1187
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-6.1495 1.2593 2.8137 3.4276 8.9770 9.5736 12.6248 13.5208
17.8015
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-5.9727 -0.6466 3.4122 5.3588 8.1715 9.2846 13.7052 15.9749
17.0793
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-5.7202 -2.1709 4.5391 7.3197 8.8077 9.6321 13.3116 14.1771
15.9816
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-4.1315 -3.4368 2.0773 6.6096 7.7179 12.3364 14.1327 14.9206
15.3226
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-4.9572 -1.6298 2.0233 5.0386 7.0497 9.0069 15.6096 17.2140
18.9049
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-4.7807 -2.1130 2.5359 4.0712 7.7648 10.9743 14.6084 15.2577
18.9616
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-4.0400 -3.5462 2.1048 6.4834 7.8687 12.4534 13.9465 14.9061
15.2305
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-4.8687 -2.5346 3.8927 4.0811 7.8169 11.5888 13.7827 15.0692
17.5504
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-5.2091 -1.0377 2.7262 3.1142 8.2930 10.4735 13.5542 15.0938
18.7819
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-6.1453 1.2199 2.8107 3.4663 8.9370 9.6113 12.6776 13.4815
17.9037
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-5.0219 -1.4137 1.9093 4.8773 7.2217 8.8990 15.6698 17.1683
18.8842
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-5.2657 -0.7960 2.6300 3.0006 8.2310 10.4991 13.5244 15.1539
18.7996
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-6.2360 1.1245 2.7531 5.0856 7.8882 10.1757 10.4357 13.6991
17.1538
the Fermi energy is 9.2752 ev
! total energy = -25.30798900 Ry
estimated scf accuracy < 0.00000002 Ry
smearing contrib. (-TS) = -0.00011223 Ry
internal energy E=F+TS = -25.30787677 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 7.08910132 Ry
hartree contribution = 1.49423572 Ry
xc contribution = -6.56155649 Ry
ewald contribution = -27.32965732 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.05309292 -0.13408592 -0.10982490
atom 2 type 1 force = -0.05309292 0.13408592 0.10982490
Total force = 0.256357 Total SCF correction = 0.000155
number of scf cycles = 7
number of bfgs steps = 6
energy old = -25.2860871907 Ry
energy new = -25.3079890007 Ry
CASE: energy _new < energy _old
WARNING: bfgs curvature condition failed, Theta= 0.026
new trust radius = 0.2234104276 bohr
new conv_thr = 0.0000001000 Ry
ATOMIC_POSITIONS (alat)
As 0.4256478910 0.3630353118 0.2581258056
As -0.4256478910 -0.3630353118 -0.2581258056
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 24.1 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.00E-06, avg # of iterations = 11.6
total cpu time spent up to now is 25.6 secs
total energy = -25.34021272 Ry
estimated scf accuracy < 0.00116884 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.17E-05, avg # of iterations = 1.5
total cpu time spent up to now is 26.1 secs
total energy = -25.34036894 Ry
estimated scf accuracy < 0.00012171 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.22E-06, avg # of iterations = 1.7
total cpu time spent up to now is 26.5 secs
total energy = -25.34039415 Ry
estimated scf accuracy < 0.00000907 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.07E-08, avg # of iterations = 1.5
total cpu time spent up to now is 26.9 secs
total energy = -25.34039524 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.81E-09, avg # of iterations = 4.0
total cpu time spent up to now is 27.5 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-7.3033 2.8156 6.4695 6.7258 9.2295 9.9167 11.0379 13.4575
15.4610
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-6.2202 -0.3099 4.2113 7.7530 8.1802 10.7665 12.5742 13.6558
15.2234
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-5.2760 -1.7495 3.5127 6.6591 8.4946 10.2895 12.9116 14.0422
15.6090
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-6.8434 2.1646 3.9060 6.5701 9.6579 10.3272 10.7953 14.3370
15.6637
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-6.2141 -0.3435 4.2472 7.7485 8.1744 10.7747 12.5966 13.6430
15.2458
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-5.5502 -1.2930 4.3164 6.2159 6.5124 10.5359 15.0112 15.5751
16.2960
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-4.0819 -2.6144 2.0253 5.0577 7.8488 12.2685 13.8958 15.6970
16.3088
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-5.4255 -1.0651 2.7972 6.0290 8.4731 10.1063 14.3427 14.7968
16.5505
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-5.2613 -1.7890 3.5427 6.6429 8.5035 10.3097 12.9142 14.0452
15.6039
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-4.0725 -2.6302 2.0368 5.0533 7.8428 12.2879 13.8759 15.7138
16.3020
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-4.5990 -1.8663 3.4966 3.9085 6.5197 10.4322 15.1284 16.0973
18.4442
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-5.5363 -0.8787 3.8772 4.5201 9.4617 9.5582 13.6334 14.6848
16.0059
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-6.8428 2.1510 3.9280 6.5510 9.6671 10.3239 10.8042 14.3388
15.6730
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-5.4342 -1.0316 2.7754 6.0233 8.4637 10.1126 14.3289 14.7904
16.5600
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-5.5455 -0.8425 3.8414 4.5262 9.4499 9.5655 13.6170 14.6800
16.0073
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-6.8913 2.3173 4.9279 5.6925 8.6893 10.9298 11.3913 12.4513
15.5700
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-6.5326 1.8765 3.2421 6.7017 8.6394 9.6900 11.4087 12.7597
16.8149
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-5.8413 -0.1355 3.9703 4.8681 7.6761 9.5247 14.1535 15.7656
16.8904
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-4.8256 -1.2772 2.9108 3.6596 7.3181 11.2254 14.3063 15.2637
19.0789
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-5.9073 1.0601 3.3231 3.6886 8.2890 10.2138 12.6618 13.6793
17.6708
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-5.8362 -0.1675 3.9994 4.8847 7.6543 9.5309 14.1704 15.7733
16.8882
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-5.5538 -1.9592 5.3373 6.9824 8.7198 10.0194 12.2858 13.6094
16.4890
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-4.2911 -2.8070 2.6543 6.2719 7.3690 12.4455 13.9015 14.8278
15.7319
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-4.9577 -0.7026 2.0577 4.7376 6.5757 9.2956 15.8526 16.9097
18.3435
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-4.8118 -1.3194 2.9401 3.6628 7.3183 11.2376 14.3033 15.2668
19.0685
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-4.2845 -2.8171 2.6589 6.2528 7.3912 12.4696 13.8775 14.8317
15.6903
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-4.6186 -2.3694 3.5198 4.7448 7.8864 11.9150 13.0902 15.4209
17.9147
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-5.0196 -0.5915 2.4012 3.4481 8.1642 10.3976 13.9452 15.3480
18.7388
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-5.9063 1.0527 3.3187 3.6997 8.2861 10.2167 12.6690 13.6754
17.6888
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-4.9651 -0.6681 2.0383 4.7080 6.6027 9.2814 15.8635 16.8997
18.3424
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-5.0281 -0.5549 2.3951 3.4233 8.1561 10.3971 13.9435 15.3477
18.7583
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-5.9134 0.4432 3.1811 5.8298 8.2190 10.0796 10.4735 13.7404
16.8536
the Fermi energy is 9.4937 ev
! total energy = -25.34039537 Ry
estimated scf accuracy < 8.5E-09 Ry
smearing contrib. (-TS) = -0.00002427 Ry
internal energy E=F+TS = -25.34037110 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 7.35417560 Ry
hartree contribution = 1.39197181 Ry
xc contribution = -6.54353229 Ry
ewald contribution = -27.54298621 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03280570 -0.20444244 -0.14555666
atom 2 type 1 force = -0.03280570 0.20444244 0.14555666
Total force = 0.357938 Total SCF correction = 0.000051
number of scf cycles = 8
number of bfgs steps = 7
energy old = -25.3079890007 Ry
energy new = -25.3403953664 Ry
CASE: energy _new < energy _old
new trust radius = 0.3351156415 bohr
new conv_thr = 0.0000001000 Ry
ATOMIC_POSITIONS (alat)
As 0.4721792460 0.3604958458 0.2474713094
As -0.4721792460 -0.3604958458 -0.2474713094
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 27.6 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.00E-06, avg # of iterations = 12.5
total cpu time spent up to now is 29.3 secs
total energy = -25.39791477 Ry
estimated scf accuracy < 0.00181920 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.82E-05, avg # of iterations = 1.0
total cpu time spent up to now is 29.7 secs
total energy = -25.39799046 Ry
estimated scf accuracy < 0.00010392 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.04E-06, avg # of iterations = 1.1
total cpu time spent up to now is 30.1 secs
total energy = -25.39799415 Ry
estimated scf accuracy < 0.00000177 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.77E-08, avg # of iterations = 3.5
total cpu time spent up to now is 30.7 secs
total energy = -25.39799494 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.02E-09, avg # of iterations = 2.3
total cpu time spent up to now is 31.2 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-7.0486 3.2810 6.3527 7.4702 8.4079 10.6640 10.8007 14.5332
15.1494
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-5.9807 0.0311 5.1990 7.2681 7.9559 11.4300 11.5238 13.0639
15.8526
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-4.9980 -1.5408 4.5622 6.5904 7.6751 10.9774 11.8642 13.4266
16.5029
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-6.5694 2.2101 4.6971 6.7263 8.9272 10.4651 11.1416 14.5081
15.4813
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-6.0346 0.3177 4.9527 7.2625 7.9924 11.1466 11.4806 13.1494
15.7970
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-5.3521 -0.6353 4.9695 5.1316 6.6030 11.9786 14.1843 14.4051
15.4606
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-3.9923 -1.9314 2.5947 4.2979 7.9356 12.2973 13.8191 15.8850
16.4736
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-5.2768 -0.2592 2.9744 5.7888 8.6208 10.0251 13.6249 14.1127
17.0793
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-5.1380 -1.1709 4.3206 6.8389 7.4557 10.6819 11.8686 13.3851
16.6153
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-4.0794 -1.7510 2.4517 4.3320 8.0078 12.0672 14.0716 15.5759
16.5326
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-4.1399 -1.6908 3.2090 4.4585 5.9680 11.7427 15.0629 15.6252
17.8484
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-5.2314 -0.5934 4.0924 4.7127 8.9544 10.0447 13.7655 14.7462
15.0269
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-6.5795 2.3782 4.4703 6.9028 8.8326 10.3909 11.1216 14.3460
15.5985
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-5.2126 -0.5359 3.1668 5.7817 8.7099 10.0188 13.6603 14.2868
16.9802
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-5.1379 -0.9089 4.2413 4.7989 8.8321 10.2705 13.9634 14.7352
15.0446
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-6.5538 1.8398 5.5757 6.2987 8.4494 11.4009 11.8407 13.2145
14.2752
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-6.1459 1.2458 3.6411 7.9897 9.1211 9.2966 11.1033 13.5010
16.2797
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-5.6044 0.5053 3.9644 5.4880 6.5337 9.9756 14.4149 15.9415
16.0318
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-4.5835 -0.7035 3.0036 3.8131 6.8407 11.8314 13.6594 15.2596
18.0888
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-5.4275 0.1496 4.0830 4.6461 7.4602 11.1694 12.7592 13.6735
17.3246
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-5.6342 0.7391 3.7439 5.2759 6.7838 9.9658 14.2454 15.7432
16.1217
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-5.4631 -1.2106 6.2802 6.5716 8.4717 10.5921 10.8694 12.6375
17.1586
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-4.4573 -1.7329 3.1752 5.9772 6.8030 12.2465 13.3033 14.7465
16.5038
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-4.7855 0.5169 1.8082 4.6893 5.8123 9.6884 16.3528 16.7891
17.3579
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-4.6802 -0.3519 2.9117 3.6051 6.8736 11.6948 13.6145 15.2380
18.2580
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-4.5056 -1.6368 3.1962 5.9843 6.6832 12.0506 13.3762 14.8573
16.8833
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-4.4350 -1.7004 2.8433 5.5740 7.8574 12.1501 12.6232 15.6859
17.1432
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-4.6272 -0.3098 2.1580 3.8293 8.0725 10.4405 14.2288 16.1639
17.9268
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-5.4479 0.2478 4.2244 4.3865 7.5204 11.1455 12.6897 13.6655
17.2041
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-4.7671 0.3535 1.9159 4.9387 5.5756 9.7487 16.1862 16.9274
17.3703
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-4.5718 -0.4947 2.1093 4.0137 8.1049 10.5140 14.2473 16.1883
17.7283
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-5.2785 -0.7486 4.0563 6.4299 8.4793 10.2668 10.8738 13.7519
16.8484
the Fermi energy is 9.1879 ev
! total energy = -25.39799496 Ry
estimated scf accuracy < 3.3E-09 Ry
smearing contrib. (-TS) = 0.00002970 Ry
internal energy E=F+TS = -25.39802466 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 7.71252663 Ry
hartree contribution = 1.24771654 Ry
xc contribution = -6.51707816 Ry
ewald contribution = -27.84118967 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03345950 -0.23070531 -0.15640459
atom 2 type 1 force = -0.03345950 0.23070531 0.15640459
Total force = 0.397006 Total SCF correction = 0.000039
number of scf cycles = 9
number of bfgs steps = 8
energy old = -25.3403953664 Ry
energy new = -25.3979949609 Ry
CASE: energy _new < energy _old
WARNING: bfgs curvature condition failed, Theta= 0.600
uphill step: resetting bfgs history
new trust radius = 0.2807256174 bohr
new conv_thr = 0.0000001000 Ry
ATOMIC_POSITIONS (alat)
As 0.4769521265 0.3275865386 0.2251607406
As -0.4769521265 -0.3275865386 -0.2251607406
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 31.3 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 11.3
total cpu time spent up to now is 32.9 secs
total energy = -25.48184900 Ry
estimated scf accuracy < 0.00297863 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.98E-05, avg # of iterations = 2.0
total cpu time spent up to now is 33.4 secs
total energy = -25.48221750 Ry
estimated scf accuracy < 0.00016239 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.62E-06, avg # of iterations = 1.8
total cpu time spent up to now is 33.8 secs
total energy = -25.48224617 Ry
estimated scf accuracy < 0.00000779 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.79E-08, avg # of iterations = 3.0
total cpu time spent up to now is 34.3 secs
total energy = -25.48224862 Ry
estimated scf accuracy < 0.00000038 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.83E-09, avg # of iterations = 2.8
total cpu time spent up to now is 34.9 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-6.4770 3.5168 6.9860 7.2403 8.1028 11.9376 12.0608 13.3096
14.9577
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-5.2950 0.2279 5.3568 7.8434 8.4868 10.5939 11.0108 13.1595
15.7905
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-3.8295 -1.9928 5.2905 7.0452 7.3851 10.9907 11.5057 12.4599
17.0866
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-5.9213 2.0148 5.7335 6.5223 8.9280 10.7634 12.0974 13.6555
14.7269
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-5.3295 0.3850 5.2189 7.8366 8.6048 10.5043 10.8036 13.2579
15.7897
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-4.7033 0.1160 5.0616 5.2227 5.8828 12.2440 14.1198 14.3149
14.9679
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-2.6327 -2.0177 2.6674 4.0899 7.7148 11.7799 14.1097 15.9272
16.9944
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-4.3226 -0.6377 3.7989 5.6809 8.3267 10.4174 13.3612 14.0843
16.1113
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-3.9843 -1.7333 5.1823 7.0657 7.4269 10.8309 11.3285 12.5830
17.1401
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-2.8061 -1.7799 2.5520 4.1092 7.8029 11.6303 14.3000 15.7452
16.8938
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-3.3546 -0.7899 2.6570 4.6341 5.3884 11.8466 14.9480 15.6306
17.6231
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-4.3250 -0.6757 4.3747 4.9761 8.6660 10.1913 13.3218 14.6347
15.2028
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-5.9263 2.0604 5.6282 6.6287 8.8986 10.7166 12.1336 13.5150
14.7676
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-4.2676 -0.7861 3.8766 5.6556 8.4187 10.3762 13.4064 14.2952
15.9089
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-4.2541 -0.8557 4.3573 5.1013 8.6535 10.2481 13.4226 14.8792
15.0020
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-5.9238 1.9903 6.0721 6.3101 8.7115 10.9700 12.6040 12.9368
14.3426
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-5.3980 0.7552 4.7510 8.1925 9.1314 9.6333 10.4885 13.6138
15.9445
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-4.8068 0.5778 4.3989 5.4658 5.9757 11.5522 14.1724 14.7893
15.0681
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-3.2179 -1.2138 2.8920 3.8204 7.3404 11.9950 13.4203 16.1033
16.8813
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-4.4436 -0.3488 4.1899 5.1790 7.9741 10.8102 13.1363 13.5543
16.3819
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-4.8316 0.7168 4.2475 5.3555 6.1335 11.5119 14.1030 14.7438
15.1082
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-4.6872 -1.1102 6.9398 7.0704 9.0110 10.0730 10.5648 10.9409
17.6740
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-3.1042 -2.0958 3.2531 6.3152 6.6462 11.9518 12.8223 15.1528
16.6191
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-3.6624 0.1437 2.0746 4.8466 5.1846 11.1397 15.6217 15.8323
17.2269
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-3.3529 -0.9458 2.8421 3.7230 7.3731 11.8195 13.4509 16.0139
17.0122
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-3.1837 -1.9873 3.2468 6.1742 6.7669 11.8746 12.7522 15.3393
16.8247
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-3.2190 -1.9131 3.1253 5.8978 7.2542 11.6441 12.6326 16.1070
16.9969
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-3.3807 -0.8060 2.4884 3.7976 7.8272 11.1306 14.0147 16.2466
16.7743
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-4.4567 -0.3136 4.3043 5.0016 8.0489 10.7428 13.0960 13.6340
16.2490
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-3.6318 0.0245 2.1413 4.9556 5.0882 11.2113 15.4959 15.8790
17.2696
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-3.3072 -0.9433 2.4214 3.9082 7.8794 11.1483 14.1455 16.2382
16.6191
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-4.1779 -1.3688 5.0775 6.6081 8.1628 10.3458 10.9168 12.8764
17.2674
the Fermi energy is 9.5760 ev
! total energy = -25.48224875 Ry
estimated scf accuracy < 0.00000002 Ry
smearing contrib. (-TS) = 0.00000906 Ry
internal energy E=F+TS = -25.48225781 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 8.34096251 Ry
hartree contribution = 0.98073118 Ry
xc contribution = -6.45132537 Ry
ewald contribution = -28.35262614 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01963070 -0.04239805 -0.02810141
atom 2 type 1 force = -0.01963070 0.04239805 0.02810141
Total force = 0.077106 Total SCF correction = 0.000114
number of scf cycles = 10
number of bfgs steps = 9
energy old = -25.3979949609 Ry
energy new = -25.4822487527 Ry
CASE: energy _new < energy _old
new trust radius = 0.0681105811 bohr
new conv_thr = 0.0000000424 Ry
ATOMIC_POSITIONS (alat)
As 0.4804182683 0.3200218225 0.2201451177
As -0.4804182683 -0.3200218225 -0.2201451177
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 35.0 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.8
total cpu time spent up to now is 36.3 secs
total energy = -25.48754917 Ry
estimated scf accuracy < 0.00017142 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.71E-06, avg # of iterations = 1.1
total cpu time spent up to now is 36.8 secs
total energy = -25.48756304 Ry
estimated scf accuracy < 0.00000782 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.82E-08, avg # of iterations = 1.9
total cpu time spent up to now is 37.3 secs
total energy = -25.48756421 Ry
estimated scf accuracy < 0.00000037 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.69E-09, avg # of iterations = 2.8
total cpu time spent up to now is 37.9 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-6.3985 3.5356 7.0893 7.2262 8.0701 12.1603 12.2801 13.1214
14.9766
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-5.2094 0.2824 5.3885 8.0049 8.5918 10.3266 10.7740 13.3579
15.7772
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-3.6458 -2.0687 5.4928 7.1156 7.2616 10.8372 11.5071 12.3253
17.2436
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-5.8306 1.9704 5.9566 6.5006 8.8529 10.7326 12.3884 13.5550
14.5166
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-5.2361 0.4016 5.2844 7.9907 8.7241 10.2349 10.6125 13.4291
15.7930
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-4.6353 0.3096 5.0060 5.2368 5.7728 12.3619 14.0690 14.2316
14.8108
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-2.5826 -1.8393 2.6876 3.9980 7.6924 11.6482 14.1899 15.8811
16.8138
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-4.1861 -0.6891 3.9758 5.6163 8.2828 10.4292 13.2912 14.1582
15.8792
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-3.7855 -1.8518 5.4211 6.9904 7.4385 10.7175 11.3267 12.4509
17.2834
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-2.7065 -1.6627 2.5902 4.0140 7.7692 11.5298 14.3459 15.7364
16.7626
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-3.2919 -0.5222 2.4966 4.6673 5.2705 11.9144 14.9221 15.5557
17.5229
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-4.1906 -0.7044 4.3757 5.1108 8.5274 10.2621 13.2457 14.6363
15.1934
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-5.8343 2.0007 5.8796 6.5787 8.8328 10.7077 12.4220 13.4204
14.5573
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-4.1414 -0.8022 4.0334 5.5889 8.3653 10.3882 13.3286 14.3654
15.6781
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-4.1341 -0.8413 4.3508 5.2130 8.5280 10.2933 13.3264 14.8402
15.0249
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-5.8332 1.9654 6.1844 6.3558 8.7040 10.8663 12.7614 13.0251
14.2770
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-5.2821 0.6363 4.9789 8.2671 9.0978 9.6501 10.3652 13.6842
15.8701
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-4.7013 0.6109 4.5030 5.5023 5.7931 11.8890 14.1211 14.5581
14.8490
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-2.9870 -1.2968 2.8356 3.8243 7.4490 11.8014 13.6601 16.2616
16.5544
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-4.2716 -0.4954 4.2301 5.2947 8.0532 10.6753 13.1395 13.7835
16.0989
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-4.7211 0.7175 4.3681 5.4238 5.9280 11.8438 14.0722 14.5769
14.8398
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-4.5992 -1.0578 7.1195 7.2251 9.0486 9.8790 10.3883 10.7193
17.7733
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-2.9444 -2.0826 3.2655 6.2870 6.6852 11.7384 12.7773 15.2746
16.7098
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-3.4944 0.1063 2.1042 4.8966 5.0399 11.4357 15.4313 15.6212
17.2622
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-3.1154 -1.0676 2.7988 3.7512 7.4770 11.6735 13.6588 16.1730
16.6704
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-3.0172 -1.9868 3.2589 6.1591 6.8028 11.6852 12.7143 15.4299
16.8663
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-3.0552 -1.9190 3.1727 5.9716 7.1297 11.5217 12.6484 15.9114
17.0218
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-3.1450 -0.9604 2.5662 3.7959 7.7745 11.2275 14.0652 16.2702
16.5193
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-4.2820 -0.4704 4.3220 5.1522 8.1212 10.6174 13.1026 13.8729
15.9730
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-3.4676 0.0108 2.1581 4.8947 5.0495 11.5022 15.2969 15.6843
17.2967
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-3.0760 -1.0749 2.5045 3.8824 7.8213 11.2348 14.2035 16.1478
16.4944
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-3.9417 -1.5848 5.3536 6.6366 7.9817 10.3661 11.0503 12.6788
17.3656
the Fermi energy is 9.5928 ev
! total energy = -25.48756433 Ry
estimated scf accuracy < 0.00000001 Ry
smearing contrib. (-TS) = 0.00000906 Ry
internal energy E=F+TS = -25.48757339 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 8.43893041 Ry
hartree contribution = 0.93812388 Ry
xc contribution = -6.44000071 Ry
ewald contribution = -28.42462698 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01044428 -0.01855180 -0.01301676
atom 2 type 1 force = -0.01044428 0.01855180 0.01301676
Total force = 0.035290 Total SCF correction = 0.000035
number of scf cycles = 11
number of bfgs steps = 10
energy old = -25.4822487527 Ry
energy new = -25.4875643338 Ry
CASE: energy _new < energy _old
new trust radius = 0.0574623484 bohr
new conv_thr = 0.0000000186 Ry
ATOMIC_POSITIONS (alat)
As 0.4837220862 0.3138583791 0.2158690985
As -0.4837220862 -0.3138583791 -0.2158690985
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 38.0 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.2
total cpu time spent up to now is 39.2 secs
total energy = -25.48930482 Ry
estimated scf accuracy < 0.00014103 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.41E-06, avg # of iterations = 1.0
total cpu time spent up to now is 39.6 secs
total energy = -25.48931417 Ry
estimated scf accuracy < 0.00000709 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.09E-08, avg # of iterations = 1.5
total cpu time spent up to now is 40.1 secs
total energy = -25.48931492 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.99E-09, avg # of iterations = 3.1
total cpu time spent up to now is 40.7 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-6.3487 3.5414 7.1449 7.2199 8.0678 12.3037 12.4199 13.0107
15.0015
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-5.1565 0.3196 5.4067 8.1543 8.6713 10.1073 10.5853 13.5198
15.7624
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-3.5223 -2.1237 5.6543 7.0566 7.2656 10.6925 11.5236 12.2398
17.3578
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-5.7727 1.9382 6.1007 6.5030 8.7885 10.7046 12.6070 13.5006
14.3406
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-5.1774 0.4117 5.3267 8.1319 8.8167 10.0125 10.4557 13.5729
15.7880
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-4.5951 0.4481 4.9440 5.2571 5.7017 12.4579 14.0276 14.1734
14.6785
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-2.5748 -1.6932 2.7024 3.9262 7.6812 11.5496 14.2503 15.8404
16.6919
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-4.0984 -0.7228 4.1029 5.5608 8.2581 10.4188 13.2390 14.2476
15.6879
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-3.6463 -1.9413 5.6100 6.8990 7.4619 10.5945 11.3597 12.3584
17.3880
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-2.6620 -1.5628 2.6209 3.9397 7.7466 11.4551 14.3787 15.7231
16.6600
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-3.2561 -0.3241 2.3729 4.6902 5.1855 11.9692 14.9015 15.4884
17.4496
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-4.1028 -0.7283 4.3687 5.2179 8.4243 10.3041 13.1982 14.6357
15.1828
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-5.7755 1.9594 6.0499 6.5540 8.7746 10.6913 12.6438 13.3674
14.3842
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-4.0623 -0.8105 4.1477 5.5338 8.3299 10.3811 13.2693 14.4541
15.4862
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-4.0576 -0.8341 4.3439 5.2998 8.4300 10.3222 13.2635 14.7984
15.0483
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-5.7747 1.9396 6.2264 6.4321 8.6898 10.7860 12.8698 13.1267
14.2009
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-5.2052 0.5491 5.1387 8.3416 9.0466 9.6480 10.2856 13.7400
15.8158
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-4.6346 0.6312 4.6000 5.5213 5.6478 12.1472 14.0806 14.3859
14.6863
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-2.8262 -1.3599 2.7920 3.8243 7.5314 11.6463 13.8802 16.2820
16.3714
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-4.1518 -0.6072 4.2619 5.3686 8.1130 10.5676 13.1468 13.9915
15.8576
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-4.6505 0.7142 4.4744 5.4768 5.7575 12.0987 14.0470 14.4596
14.6306
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-4.5458 -1.0220 7.2701 7.3516 9.0740 9.7193 10.1226 10.6812
17.8369
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-2.8572 -2.0560 3.2734 6.2402 6.7407 11.5736 12.7464 15.3636
16.7787
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-3.3846 0.0828 2.1201 4.9058 4.9646 11.6538 15.2589 15.4969
17.2871
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-2.9456 -1.1627 2.7644 3.7679 7.5552 11.5497 13.8606 16.2732
16.4017
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-2.9194 -1.9754 3.2673 6.1375 6.8383 11.5337 12.6944 15.4910
16.8999
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-2.9474 -1.9277 3.2088 6.0251 7.0405 11.4315 12.6610 15.7711
17.0010
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-2.9686 -1.0925 2.6248 3.7917 7.7381 11.2834 14.1324 16.1815
16.4325
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-4.1602 -0.5888 4.3364 5.2530 8.1727 10.5188 13.1144 14.0878
15.7352
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-3.3618 0.0060 2.1642 4.8250 5.0499 11.7144 15.1364 15.5558
17.3150
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-2.9043 -1.1902 2.5702 3.8605 7.7786 11.2853 14.2704 15.9952
16.4841
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-3.7562 -1.7668 5.5700 6.6581 7.8224 10.3746 11.1776 12.5194
17.4372
the Fermi energy is 9.5944 ev
! total energy = -25.48931505 Ry
estimated scf accuracy < 0.00000001 Ry
smearing contrib. (-TS) = 0.00001444 Ry
internal energy E=F+TS = -25.48932948 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 8.50648279 Ry
hartree contribution = 0.90814689 Ry
xc contribution = -6.43177287 Ry
ewald contribution = -28.47218629 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00314974 -0.00408292 -0.00417679
atom 2 type 1 force = -0.00314974 0.00408292 0.00417679
Total force = 0.009385 Total SCF correction = 0.000026
number of scf cycles = 12
number of bfgs steps = 11
energy old = -25.4875643338 Ry
energy new = -25.4893150465 Ry
CASE: energy _new < energy _old
new trust radius = 0.0204656659 bohr
new conv_thr = 0.0000000042 Ry
ATOMIC_POSITIONS (alat)
As 0.4849752604 0.3118167418 0.2142005932
As -0.4849752604 -0.3118167418 -0.2142005932
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 40.8 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.3
total cpu time spent up to now is 41.6 secs
total energy = -25.48947658 Ry
estimated scf accuracy < 0.00002068 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.07E-07, avg # of iterations = 1.4
total cpu time spent up to now is 42.0 secs
total energy = -25.48947830 Ry
estimated scf accuracy < 0.00000126 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.26E-08, avg # of iterations = 1.9
total cpu time spent up to now is 42.5 secs
total energy = -25.48947848 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.16E-10, avg # of iterations = 3.3
total cpu time spent up to now is 43.0 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-6.3345 3.5421 7.1576 7.2190 8.0714 12.3439 12.4567 12.9848
15.0110
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-5.1415 0.3299 5.4118 8.2093 8.6948 10.0350 10.5249 13.5721
15.7562
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-3.4846 -2.1422 5.7083 7.0175 7.2837 10.6448 11.5311 12.2143
17.3926
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-5.7561 1.9281 6.1397 6.5092 8.7672 10.6952 12.6764 13.4892
14.2797
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-5.1610 0.4158 5.3376 8.1825 8.8495 9.9360 10.4020 13.6210
15.7850
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-4.5842 0.4907 4.9203 5.2663 5.6809 12.4884 14.0149 14.1576
14.6331
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-2.5750 -1.6478 2.7082 3.9027 7.6779 11.5196 14.2671 15.8292
16.6557
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-4.0737 -0.7313 4.1418 5.5419 8.2513 10.4128 13.2220 14.2818
15.6244
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-3.6055 -1.9671 5.6721 6.8616 7.4738 10.5510 11.3710 12.3318
17.4206
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-2.6536 -1.5281 2.6303 3.9158 7.7406 11.4306 14.3889 15.7183
16.6277
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-3.2466 -0.2622 2.3334 4.6976 5.1589 11.9862 14.8958 15.4656
17.4271
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-4.0778 -0.7347 4.3653 5.2519 8.3918 10.3156 13.1843 14.6309
15.1831
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-5.7587 1.9474 6.0980 6.5506 8.7549 10.6845 12.7167 13.3516
14.3262
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-4.0397 -0.8131 4.1838 5.5148 8.3206 10.3759 13.2506 14.4950
15.4158
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-4.0352 -0.8333 4.3409 5.3288 8.3983 10.3308 13.2462 14.7804
15.0600
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-5.7579 1.9305 6.2326 6.4627 8.6844 10.7606 12.9010 13.1678
14.1703
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-5.1826 0.5217 5.1873 8.3701 9.0220 9.6469 10.2640 13.7578
15.7983
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-4.6153 0.6357 4.6382 5.5128 5.6102 12.2317 14.0667 14.3297
14.6372
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-2.7759 -1.3824 2.7780 3.8247 7.5578 11.5981 13.9584 16.1909
16.4018
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-4.1153 -0.6432 4.2713 5.3907 8.1320 10.5334 13.1507 14.0657
15.7742
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-4.6303 0.7131 4.5113 5.4932 5.7006 12.1812 14.0379 14.4228
14.5641
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-4.5309 -1.0115 7.3204 7.3941 9.0834 9.6667 10.0275 10.6773
17.8548
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-2.8345 -2.0457 3.2756 6.2241 6.7600 11.5224 12.7373 15.3901
16.7993
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-3.3528 0.0765 2.1239 4.8847 4.9659 11.7217 15.2007 15.4632
17.2942
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-2.8942 -1.1915 2.7525 3.7721 7.5806 11.5084 13.9335 16.2618
16.3522
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-2.8939 -1.9690 3.2698 6.1280 6.8522 11.4852 12.6882 15.5109
16.9123
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-2.9152 -1.9321 3.2204 6.0421 7.0128 11.4038 12.6655 15.7279
16.9898
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-2.9123 -1.1375 2.6441 3.7892 7.7265 11.2988 14.1579 16.1269
16.4326
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-4.1232 -0.6262 4.3417 5.2813 8.1898 10.4867 13.1194 14.1675
15.6487
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-3.3310 0.0042 2.1657 4.8009 5.0533 11.7812 15.0821 15.5196
17.3207
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-2.8482 -1.2321 2.5911 3.8541 7.7655 11.2995 14.2977 15.9364
16.4894
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-3.6942 -1.8296 5.6404 6.6661 7.7665 10.3769 11.2244 12.4652
17.4591
the Fermi energy is 9.5968 ev
! total energy = -25.48947850 Ry
estimated scf accuracy < 1.3E-09 Ry
smearing contrib. (-TS) = 0.00001929 Ry
internal energy E=F+TS = -25.48949779 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 8.52682857 Ry
hartree contribution = 0.89897199 Ry
xc contribution = -6.42919823 Ry
ewald contribution = -28.48610013 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00082197 -0.00021962 -0.00196307
atom 2 type 1 force = -0.00082197 0.00021962 0.00196307
Total force = 0.003026 Total SCF correction = 0.000015
number of scf cycles = 13
number of bfgs steps = 12
energy old = -25.4893150465 Ry
energy new = -25.4894785036 Ry
CASE: energy _new < energy _old
new trust radius = 0.0071347171 bohr
new conv_thr = 0.0000000016 Ry
ATOMIC_POSITIONS (alat)
As 0.4854092164 0.3112736187 0.2134572902
As -0.4854092164 -0.3112736187 -0.2134572902
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 43.0 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.71E-08, avg # of iterations = 2.9
total cpu time spent up to now is 44.2 secs
total energy = -25.48949699 Ry
estimated scf accuracy < 0.00000252 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.52E-08, avg # of iterations = 1.1
total cpu time spent up to now is 44.6 secs
total energy = -25.48949707 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.59E-09, avg # of iterations = 1.6
total cpu time spent up to now is 45.0 secs
total energy = -25.48949708 Ry
estimated scf accuracy < 3.9E-09 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.92E-11, avg # of iterations = 3.9
total cpu time spent up to now is 45.6 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-6.3303 3.5422 7.1605 7.2195 8.0727 12.3553 12.4676 12.9777
15.0139
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-5.1368 0.3318 5.4143 8.2277 8.6996 10.0138 10.5080 13.5875
15.7539
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-3.4715 -2.1504 5.7255 7.0070 7.2872 10.6313 11.5360 12.2051
17.4025
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-5.7512 1.9249 6.1517 6.5106 8.7610 10.6928 12.6971 13.4882
14.2596
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-5.1566 0.4189 5.3390 8.1981 8.8639 9.9094 10.3828 13.6369
15.7849
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-4.5812 0.5041 4.9100 5.2722 5.6743 12.4963 14.0124 14.1537
14.6182
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-2.5752 -1.6344 2.7115 3.8950 7.6757 11.5119 14.2687 15.8300
16.6442
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-4.0673 -0.7318 4.1533 5.5356 8.2483 10.4114 13.2162 14.2895
15.6076
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-3.5958 -1.9712 5.6905 6.8462 7.4818 10.5354 11.3714 12.3264
17.4310
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-2.6539 -1.5138 2.6318 3.9083 7.7399 11.4214 14.3926 15.7171
16.6163
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-3.2442 -0.2425 2.3206 4.7010 5.1501 11.9904 14.8958 15.4583
17.4198
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-4.0714 -0.7345 4.3642 5.2613 8.3811 10.3192 13.1791 14.6234
15.1891
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-5.7538 1.9442 6.1117 6.5502 8.7488 10.6823 12.7405 13.3435
14.3089
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-4.0327 -0.8149 4.1960 5.5075 8.3194 10.3736 13.2453 14.5136
15.3882
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-4.0281 -0.8345 4.3388 5.3396 8.3883 10.3342 13.2421 14.7712
15.0680
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-5.7529 1.9277 6.2329 6.4734 8.6829 10.7525 12.9090 13.1829
14.1606
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-5.1757 0.5128 5.2023 8.3794 9.0114 9.6487 10.2589 13.7625
15.7922
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-4.6093 0.6351 4.6539 5.5034 5.6031 12.2592 14.0625 14.3101
14.6245
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-2.7581 -1.3934 2.7736 3.8262 7.5659 11.5844 13.9849 16.1592
16.4131
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-4.1040 -0.6550 4.2727 5.3996 8.1374 10.5233 13.1531 14.0888
15.7490
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-4.6246 0.7137 4.5215 5.4972 5.6847 12.2059 14.0346 14.4125
14.5432
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-4.5265 -1.0085 7.3355 7.4078 9.0864 9.6517 9.9974 10.6764
17.8597
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-2.8270 -2.0439 3.2765 6.2206 6.7648 11.5073 12.7352 15.3965
16.8038
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-3.3437 0.0754 2.1248 4.8780 4.9667 11.7415 15.1843 15.4524
17.2962
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-2.8806 -1.1973 2.7480 3.7728 7.5893 11.4935 13.9571 16.2421
16.3523
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-2.8877 -1.9655 3.2704 6.1230 6.8586 11.4699 12.6852 15.5197
16.9185
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-2.9053 -1.9340 3.2239 6.0482 7.0034 11.3963 12.6672 15.7135
16.9855
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-2.8957 -1.1508 2.6516 3.7873 7.7220 11.3042 14.1632 16.1120
16.4333
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-4.1121 -0.6378 4.3446 5.2880 8.1967 10.4755 13.1209 14.1967
15.6174
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-3.3214 0.0017 2.1674 4.7918 5.0565 11.8029 15.0628 15.5100
17.3230
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-2.8292 -1.2481 2.5969 3.8534 7.7619 11.3047 14.3089 15.9140
16.4928
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-3.6745 -1.8501 5.6615 6.6703 7.7473 10.3789 11.2401 12.4477
17.4654
the Fermi energy is 9.5929 ev
! total energy = -25.48949708 Ry
estimated scf accuracy < 2.4E-10 Ry
smearing contrib. (-TS) = 0.00001815 Ry
internal energy E=F+TS = -25.48951523 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 8.53287567 Ry
hartree contribution = 0.89626268 Ry
xc contribution = -6.42844500 Ry
ewald contribution = -28.49020858 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00032725 0.00088976 -0.00145472
atom 2 type 1 force = -0.00032725 -0.00088976 0.00145472
Total force = 0.002456 Total SCF correction = 0.000006
number of scf cycles = 14
number of bfgs steps = 13
energy old = -25.4894785036 Ry
energy new = -25.4894970834 Ry
CASE: energy _new < energy _old
new trust radius = 0.0059104874 bohr
new conv_thr = 0.0000000010 Ry
ATOMIC_POSITIONS (alat)
As 0.4857481079 0.3111026154 0.2127044651
As -0.4857481079 -0.3111026154 -0.2127044651
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 45.7 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.9
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.30E-08, avg # of iterations = 2.9
total cpu time spent up to now is 46.8 secs
total energy = -25.48950902 Ry
estimated scf accuracy < 0.00000213 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.13E-08, avg # of iterations = 1.0
total cpu time spent up to now is 47.2 secs
total energy = -25.48950908 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.41E-09, avg # of iterations = 1.5
total cpu time spent up to now is 47.6 secs
total energy = -25.48950909 Ry
estimated scf accuracy < 2.6E-09 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.57E-11, avg # of iterations = 3.8
total cpu time spent up to now is 48.2 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-6.3279 3.5423 7.1609 7.2211 8.0736 12.3608 12.4755 12.9729
15.0158
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-5.1338 0.3313 5.4171 8.2391 8.6997 10.0028 10.5003 13.5958
15.7521
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-3.4613 -2.1589 5.7365 7.0037 7.2856 10.6250 11.5424 12.1971
17.4079
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-5.7483 1.9226 6.1601 6.5100 8.7576 10.6918 12.7087 13.4903
14.2464
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-5.1548 0.4238 5.3375 8.2054 8.8795 9.8891 10.3672 13.6476
15.7865
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-4.5797 0.5130 4.8991 5.2801 5.6702 12.4994 14.0123 14.1521
14.6082
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-2.5755 -1.6269 2.7159 3.8891 7.6727 11.5090 14.2648 15.8361
16.6366
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-4.0649 -0.7291 4.1595 5.5312 8.2454 10.4110 13.2112 14.2898
15.6013
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-3.5941 -1.9679 5.7011 6.8314 7.4925 10.5230 11.3665 12.3267
17.4380
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-2.6581 -1.4997 2.6309 3.9033 7.7411 11.4132 14.3956 15.7170
16.6071
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-3.2431 -0.2301 2.3124 4.7045 5.1435 11.9916 14.8981 15.4533
17.4150
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-4.0689 -0.7313 4.3630 5.2662 8.3736 10.3217 13.1743 14.6105
15.2008
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-5.7511 1.9431 6.1194 6.5499 8.7450 10.6807 12.7565 13.3332
14.3007
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-4.0282 -0.8171 4.2050 5.5009 8.3210 10.3708 13.2421 14.5333
15.3627
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-4.0229 -0.8375 4.3361 5.3491 8.3812 10.3377 13.2414 14.7591
15.0803
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-5.7500 1.9257 6.2313 6.4818 8.6819 10.7477 12.9115 13.1960
14.1542
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-5.1715 0.5062 5.2119 8.3864 8.9993 9.6541 10.2577 13.7648
15.7867
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-4.6054 0.6323 4.6685 5.4923 5.6010 12.2773 14.0607 14.2948
14.6203
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-2.7439 -1.4055 2.7705 3.8294 7.5708 11.5779 14.0032 16.1356
16.4223
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-4.0966 -0.6639 4.2720 5.4080 8.1396 10.5184 13.1563 14.1016
15.7358
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-4.6216 0.7155 4.5254 5.4986 5.6775 12.2197 14.0320 14.4084
14.5293
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-4.5241 -1.0067 7.3430 7.4172 9.0880 9.6433 9.9791 10.6760
17.8624
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-2.8215 -2.0442 3.2771 6.2203 6.7660 11.4992 12.7348 15.3983
16.8043
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-3.3388 0.0758 2.1249 4.8754 4.9657 11.7520 15.1769 15.4449
17.2970
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-2.8754 -1.1959 2.7434 3.7726 7.5959 11.4817 13.9720 16.2283
16.3535
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-2.8862 -1.9608 3.2707 6.1167 6.8655 11.4597 12.6816 15.5291
16.9261
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-2.8988 -1.9362 3.2258 6.0534 6.9966 11.3925 12.6691 15.7028
16.9811
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-2.8863 -1.1585 2.6584 3.7846 7.7177 11.3087 14.1627 16.1074
16.4334
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-4.1052 -0.6456 4.3484 5.2894 8.2029 10.4673 13.1217 14.2195
15.5930
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-3.3151 -0.0020 2.1698 4.7833 5.0614 11.8176 15.0473 15.5065
17.3253
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-2.8149 -1.2624 2.5999 3.8549 7.7601 11.3093 14.3194 15.8947
16.4975
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-3.6612 -1.8647 5.6735 6.6756 7.7334 10.3818 11.2516 12.4360
17.4687
the Fermi energy is 9.5906 ev
! total energy = -25.48950909 Ry
estimated scf accuracy < 1.3E-10 Ry
smearing contrib. (-TS) = 0.00001852 Ry
internal energy E=F+TS = -25.48952762 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 8.53637295 Ry
hartree contribution = 0.89470125 Ry
xc contribution = -6.42801293 Ry
ewald contribution = -28.49258889 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00005422 0.00156995 -0.00121072
atom 2 type 1 force = -0.00005422 -0.00156995 0.00121072
Total force = 0.002805 Total SCF correction = 0.000005
number of scf cycles = 15
number of bfgs steps = 14
energy old = -25.4894970834 Ry
energy new = -25.4895090919 Ry
CASE: energy _new < energy _old
new trust radius = 0.0065015362 bohr
new conv_thr = 0.0000000010 Ry
ATOMIC_POSITIONS (alat)
As 0.4860751217 0.3111460258 0.2118376964
As -0.4860751217 -0.3111460258 -0.2118376964
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 48.3 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.37E-08, avg # of iterations = 2.8
total cpu time spent up to now is 49.5 secs
total energy = -25.48953038 Ry
estimated scf accuracy < 0.00000314 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.14E-08, avg # of iterations = 1.2
total cpu time spent up to now is 49.9 secs
total energy = -25.48953054 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.15E-09, avg # of iterations = 1.9
total cpu time spent up to now is 50.3 secs
total energy = -25.48953056 Ry
estimated scf accuracy < 8.6E-09 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.62E-11, avg # of iterations = 3.4
total cpu time spent up to now is 50.9 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-6.3263 3.5423 7.1596 7.2234 8.0742 12.3629 12.4829 12.9689
15.0173
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-5.1314 0.3295 5.4200 8.2477 8.6970 9.9969 10.4974 13.6006
15.7501
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-3.4517 -2.1683 5.7448 7.0040 7.2811 10.6223 11.5503 12.1887
17.4111
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-5.7463 1.9205 6.1673 6.5083 8.7552 10.6914 12.7161 13.4943
14.2362
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-5.1543 0.4302 5.3343 8.2079 8.8985 9.8697 10.3521 13.6563
15.7900
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-4.5791 0.5206 4.8857 5.2905 5.6671 12.4995 14.0134 14.1517
14.6002
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-2.5765 -1.6212 2.7215 3.8831 7.6690 11.5086 14.2568 15.8466
16.6303
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-4.0648 -0.7238 4.1633 5.5269 8.2424 10.4112 13.2057 14.2857
15.6006
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-3.5972 -1.9593 5.7082 6.8147 7.5064 10.5108 11.3576 12.3306
17.4438
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-2.6655 -1.4834 2.6285 3.8991 7.7431 11.4043 14.3977 15.7184
16.5977
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-3.2428 -0.2205 2.3060 4.7087 5.1373 11.9908 14.9020 15.4493
17.4112
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-4.0687 -0.7258 4.3609 5.2692 8.3670 10.3242 13.1692 14.5923
15.2176
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-5.7494 1.9431 6.1249 6.5489 8.7422 10.6795 12.7695 13.3194
14.2972
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-4.0247 -0.8197 4.2132 5.4937 8.3244 10.3674 13.2396 14.5569
15.3346
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-4.0185 -0.8417 4.3325 5.3593 8.3745 10.3418 13.2427 14.7421
15.0986
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-5.7480 1.9239 6.2281 6.4899 8.6812 10.7446 12.9102 13.2100
14.1487
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-5.1682 0.4998 5.2198 8.3929 8.9835 9.6636 10.2591 13.7658
15.7808
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-4.6022 0.6278 4.6844 5.4783 5.6015 12.2916 14.0602 14.2804
14.6208
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-2.7301 -1.4196 2.7674 3.8337 7.5747 11.5749 14.0189 16.1137
16.4315
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-4.0905 -0.6726 4.2700 5.4172 8.1400 10.5160 13.1604 14.1096
15.7285
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-4.6198 0.7179 4.5257 5.4987 5.6747 12.2286 14.0296 14.4078
14.5176
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-4.5225 -1.0053 7.3464 7.4251 9.0886 9.6380 9.9663 10.6760
17.8642
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-2.8168 -2.0457 3.2772 6.2218 6.7652 11.4944 12.7355 15.3974
16.8026
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-3.3357 0.0767 2.1244 4.8750 4.9636 11.7585 15.1740 15.4386
17.2971
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-2.8745 -1.1902 2.7377 3.7721 7.6021 11.4703 13.9835 16.2180
16.3538
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-2.8875 -1.9545 3.2711 6.1085 6.8733 11.4514 12.6769 15.5404
16.9355
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-2.8933 -1.9391 3.2269 6.0586 6.9904 11.3904 12.6717 15.6926
16.9757
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-2.8799 -1.1645 2.6657 3.7813 7.7129 11.3137 14.1587 16.1089
16.4330
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-4.1001 -0.6523 4.3527 5.2880 8.2096 10.4600 13.1226 14.2414
15.5693
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-3.3103 -0.0067 2.1730 4.7738 5.0681 11.8296 15.0321 15.5062
17.3279
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-2.8014 -1.2781 2.6015 3.8582 7.7587 11.3143 14.3306 15.8750
16.5035
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-3.6498 -1.8784 5.6815 6.6824 7.7206 10.3857 11.2628 12.4261
17.4704
the Fermi energy is 9.1453 ev
! total energy = -25.48953057 Ry
estimated scf accuracy < 7.3E-11 Ry
smearing contrib. (-TS) = 0.00001014 Ry
internal energy E=F+TS = -25.48954071 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 8.53869961 Ry
hartree contribution = 0.89363098 Ry
xc contribution = -6.42770426 Ry
ewald contribution = -28.49416704 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00036905 0.00209382 -0.00097043
atom 2 type 1 force = 0.00036905 -0.00209382 0.00097043
Total force = 0.003305 Total SCF correction = 0.000005
number of scf cycles = 16
number of bfgs steps = 15
energy old = -25.4895090919 Ry
energy new = -25.4895305682 Ry
CASE: energy _new < energy _old
new trust radius = 0.0097523042 bohr
new conv_thr = 0.0000000010 Ry
ATOMIC_POSITIONS (alat)
As 0.4864610800 0.3114679533 0.2105405273
As -0.4864610800 -0.3114679533 -0.2105405273
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 50.9 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.7
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.02E-08, avg # of iterations = 1.7
total cpu time spent up to now is 52.0 secs
total energy = -25.48955393 Ry
estimated scf accuracy < 0.00000685 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.85E-08, avg # of iterations = 1.0
total cpu time spent up to now is 52.4 secs
total energy = -25.48955415 Ry
estimated scf accuracy < 0.00000048 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.78E-09, avg # of iterations = 1.7
total cpu time spent up to now is 52.9 secs
total energy = -25.48955419 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.55E-10, avg # of iterations = 3.7
total cpu time spent up to now is 53.5 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-6.3253 3.5425 7.1564 7.2274 8.0743 12.3625 12.4911 12.9643
15.0184
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-5.1293 0.3257 5.4237 8.2556 8.6897 9.9958 10.4997 13.6024
15.7476
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-3.4406 -2.1811 5.7511 7.0092 7.2726 10.6233 11.5621 12.1785
17.4122
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-5.7450 1.9184 6.1754 6.5038 8.7539 10.6922 12.7202 13.5015
14.2266
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-5.1556 0.4411 5.3270 8.2056 8.9277 9.8456 10.3333 13.6650
15.7967
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-4.5794 0.5289 4.8647 5.3085 5.6639 12.4936 14.0177 14.1547
14.5925
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-2.5797 -1.6152 2.7304 3.8757 7.6628 11.5115 14.2400 15.8679
16.6226
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-4.0676 -0.7136 4.1656 5.5210 8.2382 10.4126 13.1986 14.2737
15.6077
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-3.6077 -1.9411 5.7121 6.7911 7.5292 10.4954 11.3409 12.3409
17.4495
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-2.6799 -1.4588 2.6234 3.8946 7.7471 11.3925 14.3978 15.7244
16.5847
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-3.2440 -0.2106 2.2992 4.7158 5.1295 11.9858 14.9112 15.4458
17.4069
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-4.0716 -0.7152 4.3574 5.2707 8.3593 10.3276 13.1621 14.5610
15.2476
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-5.7486 1.9446 6.1295 6.5461 8.7403 10.6786 12.7832 13.2968
14.2989
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-4.0219 -0.8233 4.2233 5.4829 8.3312 10.3627 13.2376 14.5918
15.2952
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-4.0139 -0.8485 4.3264 5.3734 8.3664 10.3486 13.2467 14.7126
15.1313
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-5.7467 1.9222 6.2215 6.4997 8.6814 10.7419 12.9036 13.2285
14.1453
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-5.1653 0.4920 5.2277 8.3988 8.9597 9.6813 10.2653 13.7642
15.7729
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-4.5991 0.6192 4.7074 5.4564 5.6063 12.3055 14.0610 14.2630
14.6280
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-2.7124 -1.4413 2.7633 3.8415 7.5787 11.5749 14.0365 16.0875
16.4443
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-4.0845 -0.6832 4.2651 5.4303 8.1395 10.5155 13.1675 14.1147
15.7261
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-4.6191 0.7215 4.5221 5.4965 5.6775 12.2335 14.0268 14.4115
14.5062
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-4.5215 -1.0045 7.3455 7.4326 9.0882 9.6377 9.9567 10.6763
17.8651
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-2.8114 -2.0498 3.2771 6.2262 6.7620 11.4926 12.7379 15.3934
16.7975
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-3.3341 0.0779 2.1240 4.8775 4.9594 11.7612 15.1763 15.4319
17.2969
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-2.8792 -1.1773 2.7292 3.7712 7.6101 11.4554 13.9944 16.2096
16.3532
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-2.8927 -1.9451 3.2712 6.0959 6.8851 11.4436 12.6698 15.5578
16.9500
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-2.8878 -1.9437 3.2276 6.0662 6.9822 11.3913 12.6757 15.6793
16.9678
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-2.8757 -1.1696 2.6761 3.7761 7.7057 11.3215 14.1477 16.1191
16.4318
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-4.0957 -0.6594 4.3591 5.2826 8.2199 10.4508 13.1239 14.2698
15.5392
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-3.3056 -0.0154 2.1790 4.7608 5.0793 11.8420 15.0130 15.5102
17.3319
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-2.7850 -1.3000 2.6021 3.8646 7.7575 11.3224 14.3451 15.8496
16.5130
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-3.6382 -1.8937 5.6855 6.6945 7.7047 10.3935 11.2761 12.4157
17.4701
the Fermi energy is 9.1453 ev
! total energy = -25.48955420 Ry
estimated scf accuracy < 1.0E-10 Ry
smearing contrib. (-TS) = 0.00000934 Ry
internal energy E=F+TS = -25.48956354 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 8.54005221 Ry
hartree contribution = 0.89302137 Ry
xc contribution = -6.42753460 Ry
ewald contribution = -28.49510251 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00064766 0.00248888 -0.00078937
atom 2 type 1 force = 0.00064766 -0.00248888 0.00078937
Total force = 0.003804 Total SCF correction = 0.000004
number of scf cycles = 17
number of bfgs steps = 16
energy old = -25.4895305682 Ry
energy new = -25.4895541994 Ry
CASE: energy _new < energy _old
new trust radius = 0.0146284564 bohr
new conv_thr = 0.0000000010 Ry
ATOMIC_POSITIONS (alat)
As 0.4869746574 0.3121038520 0.2086205844
As -0.4869746574 -0.3121038520 -0.2086205844
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 53.5 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.6
total cpu time spent up to now is 54.3 secs
total energy = -25.48958750 Ry
estimated scf accuracy < 0.00001529 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.53E-07, avg # of iterations = 1.5
total cpu time spent up to now is 54.7 secs
total energy = -25.48958832 Ry
estimated scf accuracy < 0.00000107 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.07E-08, avg # of iterations = 1.8
total cpu time spent up to now is 55.2 secs
total energy = -25.48958841 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.73E-10, avg # of iterations = 3.4
total cpu time spent up to now is 55.7 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-6.3252 3.5427 7.1510 7.2334 8.0738 12.3597 12.4995 12.9587
15.0187
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-5.1278 0.3202 5.4270 8.2637 8.6774 9.9997 10.5074 13.6015
15.7440
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-3.4293 -2.1962 5.7539 7.0175 7.2633 10.6278 11.5767 12.1682
17.4108
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-5.7445 1.9162 6.1843 6.4960 8.7537 10.6950 12.7208 13.5109
14.2181
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-5.1592 0.4578 5.3144 8.1967 8.9722 9.8131 10.3099 13.6735
15.8088
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-4.5815 0.5395 4.8318 5.3375 5.6605 12.4780 14.0250 14.1651
14.5844
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-2.5889 -1.6046 2.7435 3.8654 7.6537 11.5177 14.2112 15.9052
16.6115
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-4.0746 -0.6965 4.1671 5.5112 8.2332 10.4153 13.1888 14.2526
15.6233
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-3.6277 -1.9103 5.7121 6.7579 7.5638 10.4755 11.3138 12.3593
17.4550
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-2.7045 -1.4213 2.6151 3.8889 7.7529 11.3770 14.3914 15.7410
16.5652
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-3.2478 -0.1984 2.2907 4.7283 5.1182 11.9735 14.9295 15.4427
17.4011
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-4.0785 -0.6976 4.3506 5.2717 8.3490 10.3333 13.1525 14.5121
15.2960
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-5.7489 1.9483 6.1345 6.5391 8.7398 10.6785 12.7989 13.2609
14.3072
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-4.0203 -0.8270 4.2370 5.4657 8.3423 10.3567 13.2356 14.6433
15.2387
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-4.0096 -0.8573 4.3161 5.3932 8.3551 10.3599 13.2541 14.6638
15.1863
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-5.7462 1.9205 6.2103 6.5117 8.6833 10.7395 12.8891 13.2543
14.1450
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-5.1627 0.4808 5.2369 8.4038 8.9230 9.7122 10.2798 13.7579
15.7614
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-4.5960 0.6050 4.7412 5.4230 5.6162 12.3193 14.0626 14.2425
14.6440
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-2.6895 -1.4726 2.7568 3.8543 7.5841 11.5774 14.0591 16.0536
16.4630
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-4.0781 -0.6976 4.2568 5.4487 8.1390 10.5163 13.1791 14.1183
15.7279
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-4.6196 0.7255 4.5150 5.4918 5.6867 12.2343 14.0236 14.4193
14.4960
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-4.5214 -1.0042 7.3386 7.4398 9.0860 9.6454 9.9502 10.6770
17.8645
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-2.8054 -2.0567 3.2764 6.2334 6.7571 11.4940 12.7420 15.3870
16.7889
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-3.3339 0.0776 2.1249 4.8831 4.9536 11.7602 15.1839 15.4249
17.2971
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-2.8898 -1.1567 2.7161 3.7706 7.6217 11.4353 14.0066 16.2016
16.3527
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-2.9026 -1.9317 3.2714 6.0773 6.9024 11.4364 12.6593 15.5836
16.9716
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-2.8816 -1.9515 3.2279 6.0782 6.9698 11.3970 12.6822 15.6597
16.9551
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-2.8729 -1.1763 2.6914 3.7689 7.6951 11.3344 14.1278 16.1394
16.4307
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-4.0919 -0.6682 4.3674 5.2731 8.2359 10.4384 13.1266 14.3098
15.4981
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-3.3011 -0.0294 2.1889 4.7428 5.0965 11.8550 14.9887 15.5194
17.3380
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-2.7639 -1.3319 2.6024 3.8754 7.7554 11.3364 14.3619 15.8178
16.5274
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-3.6250 -1.9134 5.6844 6.7156 7.6820 10.4082 11.2943 12.4035
17.4668
the Fermi energy is 9.5925 ev
! total energy = -25.48958843 Ry
estimated scf accuracy < 2.5E-10 Ry
smearing contrib. (-TS) = 0.00001538 Ry
internal energy E=F+TS = -25.48960380 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 8.54009469 Ry
hartree contribution = 0.89302909 Ry
xc contribution = -6.42755111 Ry
ewald contribution = -28.49517648 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00074736 0.00268288 -0.00054747
atom 2 type 1 force = 0.00074736 -0.00268288 0.00054747
Total force = 0.004014 Total SCF correction = 0.000010
number of scf cycles = 18
number of bfgs steps = 17
energy old = -25.4895541994 Ry
energy new = -25.4895884251 Ry
CASE: energy _new < energy _old
new trust radius = 0.0219426846 bohr
new conv_thr = 0.0000000010 Ry
ATOMIC_POSITIONS (alat)
As 0.4877027707 0.3132032647 0.2057818630
As -0.4877027707 -0.3132032647 -0.2057818630
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 55.8 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.4
total cpu time spent up to now is 56.6 secs
total energy = -25.48962691 Ry
estimated scf accuracy < 0.00003316 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.32E-07, avg # of iterations = 1.1
total cpu time spent up to now is 57.1 secs
total energy = -25.48962829 Ry
estimated scf accuracy < 0.00000231 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.31E-08, avg # of iterations = 1.6
total cpu time spent up to now is 57.5 secs
total energy = -25.48962850 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.10E-10, avg # of iterations = 3.4
total cpu time spent up to now is 58.0 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-6.3270 3.5431 7.1417 7.2420 8.0716 12.3527 12.5055 12.9523
15.0175
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-5.1285 0.3141 5.4264 8.2708 8.6592 10.0124 10.5229 13.5959
15.7385
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-3.4229 -2.2090 5.7469 7.0249 7.2615 10.6370 11.5895 12.1635
17.4047
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-5.7463 1.9144 6.1919 6.4844 8.7552 10.7011 12.7146 13.5198
14.2145
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-5.1671 0.4835 5.2938 8.1744 9.0411 9.7677 10.2829 13.6788
15.8308
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-4.5871 0.5539 4.7800 5.3818 5.6588 12.4431 14.0332 14.1942
14.5775
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-2.6119 -1.5826 2.7621 3.8501 7.6409 11.5280 14.1637 15.9688
16.5937
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-4.0889 -0.6687 4.1676 5.4929 8.2294 10.4192 13.1746 14.2195
15.6503
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-3.6634 -1.8598 5.7045 6.7115 7.6152 10.4507 11.2712 12.3901
17.4587
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-2.7466 -1.3636 2.6030 3.8810 7.7597 11.3574 14.3685 15.7817
16.5348
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-3.2570 -0.1827 2.2796 4.7507 5.1004 11.9465 14.9650 15.4414
17.3927
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-4.0927 -0.6694 4.3356 5.2737 8.3351 10.3435 13.1399 14.4378
15.3716
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-5.7519 1.9559 6.1409 6.5216 8.7429 10.6800 12.8160 13.2038
14.3277
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-4.0230 -0.8285 4.2557 5.4372 8.3591 10.3494 13.2330 14.7196
15.1563
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-4.0077 -0.8675 4.2991 5.4213 8.3368 10.3796 13.2664 14.5850
15.2763
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-5.7479 1.9192 6.1919 6.5248 8.6889 10.7384 12.8601 13.2912
14.1521
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-5.1610 0.4634 5.2483 8.4051 8.8652 9.7660 10.3107 13.7419
15.7449
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-4.5940 0.5826 4.7914 5.3731 5.6327 12.3282 14.0644 14.2226
14.6746
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-2.6620 -1.5158 2.7448 3.8748 7.5925 11.5828 14.0884 16.0094
16.4902
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-4.0718 -0.7188 4.2440 5.4729 8.1400 10.5192 13.1984 14.1207
15.7359
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-4.6223 0.7270 4.5042 5.4837 5.7055 12.2274 14.0202 14.4296
14.4951
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-4.5233 -1.0054 7.3193 7.4445 9.0803 9.6694 9.9518 10.6791
17.8611
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-2.8009 -2.0667 3.2733 6.2434 6.7516 11.5019 12.7485 15.3792
16.7769
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-3.3362 0.0710 2.1298 4.8926 4.9473 11.7529 15.1993 15.4196
17.2984
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-2.9095 -1.1266 2.6948 3.7723 7.6390 11.4089 14.0207 16.1934
16.3535
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-2.9206 -1.9128 3.2717 6.0497 6.9268 11.4325 12.6433 15.6221
17.0032
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-2.8744 -1.9658 3.2271 6.0983 6.9498 11.4123 12.6937 15.6283
16.9331
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-2.8718 -1.1889 2.7140 3.7600 7.6793 11.3576 14.0949 16.1748
16.4310
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-4.0898 -0.6803 4.3765 5.2589 8.2609 10.4217 13.1330 14.3674
15.4408
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-3.2985 -0.0512 2.2051 4.7177 5.1226 11.8654 14.9589 15.5382
17.3472
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-2.7367 -1.3796 2.6032 3.8928 7.7500 11.3617 14.3760 15.7829
16.5487
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-3.6098 -1.9410 5.6733 6.7528 7.6474 10.4357 11.3215 12.3883
17.4568
the Fermi energy is 9.6141 ev
! total energy = -25.48962854 Ry
estimated scf accuracy < 7.2E-10 Ry
smearing contrib. (-TS) = 0.00001251 Ry
internal energy E=F+TS = -25.48964105 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 8.53720835 Ry
hartree contribution = 0.89435660 Ry
xc contribution = -6.42794162 Ry
ewald contribution = -28.49326437 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00077564 0.00233484 0.00017533
atom 2 type 1 force = 0.00077564 -0.00233484 -0.00017533
Total force = 0.003488 Total SCF correction = 0.000007
number of scf cycles = 19
number of bfgs steps = 18
energy old = -25.4895884251 Ry
energy new = -25.4896285385 Ry
CASE: energy _new < energy _old
new trust radius = 0.0133585893 bohr
new conv_thr = 0.0000000010 Ry
ATOMIC_POSITIONS (alat)
As 0.4880240663 0.3142196486 0.2042023449
As -0.4880240663 -0.3142196486 -0.2042023449
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 58.1 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.5
total cpu time spent up to now is 58.8 secs
total energy = -25.48963970 Ry
estimated scf accuracy < 0.00001187 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.19E-07, avg # of iterations = 1.8
total cpu time spent up to now is 59.2 secs
total energy = -25.48964083 Ry
estimated scf accuracy < 0.00000087 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.70E-09, avg # of iterations = 1.7
total cpu time spent up to now is 59.7 secs
total energy = -25.48964092 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.46E-10, avg # of iterations = 3.2
total cpu time spent up to now is 60.2 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-6.3306 3.5434 7.1337 7.2481 8.0691 12.3420 12.5046 12.9504
15.0151
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-5.1316 0.3094 5.4236 8.2664 8.6458 10.0314 10.5418 13.5848
15.7355
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-3.4269 -2.2118 5.7319 7.0310 7.2646 10.6493 11.5938 12.1680
17.3950
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-5.7502 1.9150 6.1914 6.4747 8.7595 10.7078 12.7000 13.5239
14.2232
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-5.1752 0.5010 5.2782 8.1495 9.0834 9.7480 10.2742 13.6736
15.8481
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-4.5929 0.5583 4.7483 5.4069 5.6641 12.4130 14.0371 14.2211
14.5805
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-2.6302 -1.5712 2.7737 3.8424 7.6332 11.5384 14.1301 16.0152
16.5855
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-4.1029 -0.6475 4.1623 5.4815 8.2296 10.4221 13.1673 14.1934
15.6759
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-3.6936 -1.8213 5.6886 6.6869 7.6475 10.4413 11.2407 12.4143
17.4560
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-2.7773 -1.3282 2.5936 3.8783 7.7645 11.3485 14.3476 15.8149
16.5172
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-3.2654 -0.1808 2.2774 4.7670 5.0909 11.9236 14.9930 15.4444
17.3897
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-4.1064 -0.6485 4.3240 5.2712 8.3305 10.3493 13.1334 14.3910
15.4212
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-5.7567 1.9636 6.1396 6.5071 8.7491 10.6821 12.8153 13.1673
14.3515
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-4.0292 -0.8275 4.2634 5.4192 8.3716 10.3462 13.2335 14.7630
15.1124
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-4.0105 -0.8735 4.2875 5.4363 8.3275 10.3939 13.2771 14.5354
15.3352
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-5.7517 1.9196 6.1779 6.5292 8.6942 10.7415 12.8355 13.3094
14.1639
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-5.1631 0.4545 5.2491 8.4010 8.8298 9.8045 10.3372 13.7270
15.7349
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-4.5957 0.5665 4.8190 5.3473 5.6440 12.3190 14.0685 14.2206
14.7029
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-2.6521 -1.5405 2.7374 3.8899 7.5950 11.5927 14.0958 15.9943
16.5041
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-4.0728 -0.7292 4.2343 5.4862 8.1387 10.5259 13.2122 14.1120
15.7536
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-4.6271 0.7268 4.4927 5.4764 5.7264 12.2102 14.0194 14.4355
14.5122
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-4.5270 -1.0079 7.2966 7.4410 9.0749 9.6963 9.9680 10.6814
17.8556
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-2.8017 -2.0746 3.2704 6.2519 6.7466 11.5150 12.7541 15.3718
16.7663
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-3.3421 0.0647 2.1346 4.9019 4.9437 11.7381 15.2178 15.4213
17.2994
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-2.9298 -1.1033 2.6814 3.7740 7.6477 11.3968 14.0193 16.1966
16.3552
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-2.9368 -1.9012 3.2721 6.0320 6.9411 11.4385 12.6327 15.6458
17.0236
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-2.8740 -1.9757 3.2244 6.1113 6.9389 11.4287 12.7019 15.6109
16.9183
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-2.8786 -1.1931 2.7275 3.7546 7.6704 11.3726 14.0694 16.2062
16.4323
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-4.0938 -0.6839 4.3811 5.2464 8.2759 10.4149 13.1376 14.3935
15.4169
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-3.3019 -0.0655 2.2162 4.7040 5.1402 11.8607 14.9480 15.5571
17.3526
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-2.7270 -1.4063 2.6014 3.9058 7.7473 11.3797 14.3766 15.7722
16.5618
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-3.6086 -1.9513 5.6544 6.7782 7.6314 10.4563 11.3342 12.3864
17.4459
the Fermi energy is 9.6468 ev
! total energy = -25.48964094 Ry
estimated scf accuracy < 6.3E-10 Ry
smearing contrib. (-TS) = 0.00002006 Ry
internal energy E=F+TS = -25.48966100 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 8.53185455 Ry
hartree contribution = 0.89682218 Ry
xc contribution = -6.42866152 Ry
ewald contribution = -28.48967621 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00047204 0.00136203 0.00094594
atom 2 type 1 force = 0.00047204 -0.00136203 -0.00094594
Total force = 0.002438 Total SCF correction = 0.000022
number of scf cycles = 20
number of bfgs steps = 19
energy old = -25.4896285385 Ry
energy new = -25.4896409365 Ry
CASE: energy _new < energy _old
new trust radius = 0.0056649042 bohr
new conv_thr = 0.0000000010 Ry
ATOMIC_POSITIONS (alat)
As 0.4877507024 0.3144417001 0.2049296390
As -0.4877507024 -0.3144417001 -0.2049296390
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 60.3 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.9
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.08E-08, avg # of iterations = 2.9
total cpu time spent up to now is 61.3 secs
total energy = -25.48965365 Ry
estimated scf accuracy < 0.00000195 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.95E-08, avg # of iterations = 1.1
total cpu time spent up to now is 61.8 secs
total energy = -25.48965373 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.38E-09, avg # of iterations = 1.6
total cpu time spent up to now is 62.2 secs
total energy = -25.48965375 Ry
estimated scf accuracy < 6.4E-09 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.41E-11, avg # of iterations = 2.9
total cpu time spent up to now is 62.7 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-6.3319 3.5434 7.1320 7.2484 8.0689 12.3354 12.5040 12.9521
15.0147
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-5.1327 0.3070 5.4254 8.2557 8.6453 10.0404 10.5502 13.5775
15.7372
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-3.4286 -2.2127 5.7283 7.0391 7.2563 10.6564 11.5963 12.1670
17.3913
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-5.7518 1.9159 6.1888 6.4725 8.7623 10.7081 12.6913 13.5265
14.2316
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-5.1763 0.4982 5.2797 8.1435 9.0688 9.7669 10.2827 13.6671
15.8459
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-4.5931 0.5497 4.7593 5.3989 5.6677 12.4171 14.0385 14.2145
14.5873
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-2.6229 -1.5853 2.7719 3.8475 7.6351 11.5421 14.1349 16.0064
16.5951
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-4.1041 -0.6491 4.1550 5.4886 8.2304 10.4222 13.1709 14.1922
15.6818
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-3.6948 -1.8230 5.6815 6.6968 7.6398 10.4495 11.2436 12.4136
17.4522
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-2.7723 -1.3406 2.5930 3.8831 7.7658 11.3527 14.3541 15.8045
16.5257
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-3.2640 -0.1939 2.2859 4.7620 5.0977 11.9277 14.9865 15.4468
17.3950
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-4.1077 -0.6505 4.3271 5.2649 8.3379 10.3449 13.1360 14.4027
15.4089
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-5.7583 1.9645 6.1307 6.5118 8.7513 10.6819 12.8006 13.1785
14.3580
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-4.0305 -0.8289 4.2556 5.4271 8.3716 10.3471 13.2367 14.7463
15.1340
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-4.0120 -0.8751 4.2910 5.4293 8.3348 10.3900 13.2790 14.5498
15.3200
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-5.7534 1.9204 6.1786 6.5261 8.6927 10.7459 12.8368 13.2986
14.1646
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-5.1662 0.4611 5.2400 8.4007 8.8402 9.7965 10.3332 13.7297
15.7374
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-4.5982 0.5688 4.8049 5.3621 5.6419 12.3059 14.0731 14.2280
14.7062
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-2.6610 -1.5337 2.7419 3.8876 7.5887 11.6013 14.0777 16.0142
16.4953
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-4.0782 -0.7216 4.2347 5.4817 8.1331 10.5326 13.2090 14.0975
15.7676
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-4.6295 0.7292 4.4862 5.4748 5.7329 12.1996 14.0203 14.4376
14.5221
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-4.5285 -1.0087 7.2916 7.4368 9.0744 9.6969 9.9812 10.6816
17.8538
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-2.8039 -2.0757 3.2708 6.2549 6.7422 11.5212 12.7552 15.3666
16.7629
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-3.3462 0.0689 2.1320 4.9042 4.9430 11.7292 15.2261 15.4249
17.2973
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-2.9354 -1.1000 2.6857 3.7720 7.6410 11.4057 14.0048 16.2076
16.3542
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-2.9386 -1.9028 3.2722 6.0352 6.9367 11.4444 12.6345 15.6392
17.0198
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-2.8793 -1.9723 3.2222 6.1056 6.9470 11.4285 12.6999 15.6223
16.9232
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-2.8874 -1.1828 2.7220 3.7548 7.6744 11.3655 14.0707 16.2106
16.4312
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-4.0990 -0.6765 4.3810 5.2427 8.2691 10.4225 13.1349 14.3696
15.4405
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-3.3061 -0.0614 2.2134 4.7089 5.1374 11.8506 14.9576 15.5607
17.3504
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-2.7383 -1.3937 2.5972 3.9053 7.7509 11.3729 14.3748 15.7808
16.5585
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-3.6195 -1.9383 5.6467 6.7698 7.6468 10.4502 11.3229 12.3973
17.4451
the Fermi energy is 9.6445 ev
! total energy = -25.48965375 Ry
estimated scf accuracy < 3.9E-11 Ry
smearing contrib. (-TS) = 0.00001672 Ry
internal energy E=F+TS = -25.48967047 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 8.52982266 Ry
hartree contribution = 0.89772069 Ry
xc contribution = -6.42890419 Ry
ewald contribution = -28.48830964 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00020758 0.00105734 0.00056526
atom 2 type 1 force = 0.00020758 -0.00105734 -0.00056526
Total force = 0.001721 Total SCF correction = 0.000003
number of scf cycles = 21
number of bfgs steps = 20
energy old = -25.4896409365 Ry
energy new = -25.4896537504 Ry
CASE: energy _new < energy _old
new trust radius = 0.0062313946 bohr
new conv_thr = 0.0000000010 Ry
ATOMIC_POSITIONS (alat)
As 0.4874882048 0.3150208300 0.2055507857
As -0.4874882048 -0.3150208300 -0.2055507857
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 62.7 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.13E-08, avg # of iterations = 3.1
total cpu time spent up to now is 64.3 secs
total energy = -25.48966261 Ry
estimated scf accuracy < 0.00000206 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.06E-08, avg # of iterations = 1.0
total cpu time spent up to now is 64.9 secs
total energy = -25.48966270 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.39E-09, avg # of iterations = 1.7
total cpu time spent up to now is 65.5 secs
total energy = -25.48966272 Ry
estimated scf accuracy < 6.9E-09 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.87E-11, avg # of iterations = 3.4
total cpu time spent up to now is 66.1 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-6.3349 3.5436 7.1272 7.2507 8.0680 12.3230 12.5024 12.9545
15.0137
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-5.1353 0.3025 5.4269 8.2389 8.6417 10.0579 10.5667 13.5643
15.7389
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-3.4330 -2.2138 5.7189 7.0510 7.2468 10.6695 11.6001 12.1680
17.3836
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-5.7552 1.9175 6.1843 6.4673 8.7674 10.7107 12.6749 13.5309
14.2462
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-5.1800 0.4987 5.2780 8.1276 9.0597 9.7887 10.2928 13.6559
15.8477
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-4.5949 0.5385 4.7666 5.3938 5.6748 12.4153 14.0409 14.2128
14.5975
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-2.6175 -1.6024 2.7722 3.8527 7.6363 11.5495 14.1336 16.0059
16.6070
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-4.1097 -0.6457 4.1430 5.4956 8.2323 10.4226 13.1742 14.1849
15.6959
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-3.7045 -1.8152 5.6673 6.7045 7.6368 10.4593 11.2398 12.4190
17.4460
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-2.7732 -1.3490 2.5899 3.8890 7.7687 11.3566 14.3571 15.7993
16.5330
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-3.2642 -0.2128 2.2978 4.7595 5.1047 11.9275 14.9852 15.4506
17.4022
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-4.1133 -0.6480 4.3280 5.2557 8.3477 10.3399 13.1383 14.4078
15.4038
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-5.7619 1.9681 6.1174 6.5146 8.7564 10.6821 12.7792 13.1849
14.3743
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-4.0344 -0.8300 4.2460 5.4337 8.3748 10.3476 13.2411 14.7345
15.1529
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-4.0151 -0.8788 4.2930 5.4232 8.3424 10.3887 13.2846 14.5565
15.3144
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-5.7568 1.9216 6.1761 6.5226 8.6917 10.7536 12.8323 13.2887
14.1679
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-5.1711 0.4679 5.2270 8.4001 8.8448 9.7952 10.3351 13.7297
15.7379
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-4.6023 0.5683 4.7920 5.3763 5.6421 12.2839 14.0805 14.2389
14.7189
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-2.6720 -1.5294 2.7461 3.8884 7.5804 11.6162 14.0536 16.0388
16.4856
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-4.0861 -0.7140 4.2332 5.4784 8.1245 10.5444 13.2082 14.0750
15.7918
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-4.6342 0.7322 4.4744 5.4710 5.7473 12.1800 14.0213 14.4421
14.5411
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-4.5318 -1.0104 7.2779 7.4303 9.0723 9.7049 10.0044 10.6826
17.8499
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-2.8080 -2.0787 3.2705 6.2609 6.7351 11.5336 12.7580 15.3577
16.7558
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-3.3536 0.0727 2.1299 4.9077 4.9434 11.7126 15.2424 15.4310
17.2949
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-2.9486 -1.0894 2.6883 3.7698 7.6337 11.4157 13.9838 16.2199
16.3569
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-2.9458 -1.9018 3.2727 6.0350 6.9338 11.4550 12.6340 15.6355
17.0198
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-2.8868 -1.9701 3.2180 6.1012 6.9558 11.4327 12.6994 15.6339
16.9256
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-2.9014 -1.1700 2.7178 3.7539 7.6780 11.3593 14.0666 16.2243
16.4311
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-4.1075 -0.6670 4.3820 5.2344 8.2627 10.4322 13.1324 14.3428
15.4675
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-3.3133 -0.0585 2.2118 4.7123 5.1381 11.8342 14.9689 15.5715
17.3485
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-2.7519 -1.3827 2.5910 3.9078 7.7550 11.3682 14.3716 15.7915
16.5572
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-3.6343 -1.9231 5.6307 6.7650 7.6644 10.4471 11.3108 12.4122
17.4411
the Fermi energy is 9.6512 ev
! total energy = -25.48966272 Ry
estimated scf accuracy < 1.0E-10 Ry
smearing contrib. (-TS) = 0.00001508 Ry
internal energy E=F+TS = -25.48967781 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 8.52540256 Ry
hartree contribution = 0.89970037 Ry
xc contribution = -6.42945412 Ry
ewald contribution = -28.48532662 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00025686 0.00029022 0.00024319
atom 2 type 1 force = -0.00025686 -0.00029022 -0.00024319
Total force = 0.000647 Total SCF correction = 0.000001
bfgs converged in 22 scf cycles and 21 bfgs steps
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr)
End of BFGS Geometry Optimization
Final energy = -25.4896627227 Ry
File ./pwscf.bfgs deleted, as requested
Begin final coordinates
ATOMIC_POSITIONS (alat)
As 0.4874882048 0.3150208300 0.2055507857
As -0.4874882048 -0.3150208300 -0.2055507857
End final coordinates
Writing output data file ./pwscf.save/
init_run : 0.24s CPU 0.25s WALL ( 1 calls)
electrons : 62.42s CPU 64.43s WALL ( 22 calls)
update_pot : 0.41s CPU 0.44s WALL ( 21 calls)
forces : 0.63s CPU 0.67s WALL ( 22 calls)
Called by init_run:
wfcinit : 0.16s CPU 0.16s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.06s CPU 0.07s WALL ( 1 calls)
Called by electrons:
c_bands : 53.86s CPU 55.58s WALL ( 104 calls)
sum_band : 8.13s CPU 8.42s WALL ( 104 calls)
v_of_rho : 0.32s CPU 0.35s WALL ( 120 calls)
mix_rho : 0.09s CPU 0.08s WALL ( 104 calls)
Called by c_bands:
init_us_2 : 1.41s CPU 1.52s WALL ( 7392 calls)
cegterg : 52.60s CPU 54.33s WALL ( 3328 calls)
Called by *egterg:
cdiaghg : 2.38s CPU 2.56s WALL ( 13619 calls)
h_psi : 44.32s CPU 45.59s WALL ( 14515 calls)
g_psi : 0.62s CPU 0.77s WALL ( 11155 calls)
Called by h_psi:
h_psi:calbec : 0.93s CPU 0.94s WALL ( 14515 calls)
vloc_psi : 42.44s CPU 43.74s WALL ( 14515 calls)
add_vuspsi : 0.57s CPU 0.59s WALL ( 14515 calls)
General routines
calbec : 1.04s CPU 1.08s WALL ( 17331 calls)
fft : 0.07s CPU 0.08s WALL ( 409 calls)
ffts : 0.02s CPU 0.02s WALL ( 104 calls)
fftw : 41.76s CPU 43.07s WALL ( 213538 calls)
Parallel routines
PWSCF : 1m 4.02s CPU 1m 6.11s WALL
This run was terminated on: 11:22: 7 12Nov2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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