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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:16:37
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Serial version
Reading input from vc-md1.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
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)
nstep = 10
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/trunk/espresso/test-suite/..//pseudo/As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
As 5.00 74.90000 As( 1.00)
cell mass = 0.00700 AMU/(a.u.)^2
2 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.5772212 0.3354030 0.2377400 )
2 As tau( 2) = ( -0.5772212 -0.3354030 -0.2377400 )
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 > 5.87 MB
Initial potential from superposition of free atoms
starting charge 9.99960, renormalised to 10.00000
Starting wfc are 8 randomized atomic wfcs + 1 random wfc
total cpu time spent up to now is 0.3 secs
per-process dynamical memory: 5.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.54E-04, avg # of iterations = 1.5
total cpu time spent up to now is 1.4 secs
total energy = -25.43995377 Ry
Harris-Foulkes estimate = -25.44370976 Ry
estimated scf accuracy < 0.01555766 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.56E-04, avg # of iterations = 1.0
total cpu time spent up to now is 1.8 secs
total energy = -25.44008188 Ry
Harris-Foulkes estimate = -25.44026393 Ry
estimated scf accuracy < 0.00088611 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.86E-06, avg # of iterations = 1.8
total cpu time spent up to now is 2.2 secs
total energy = -25.44011454 Ry
Harris-Foulkes estimate = -25.44011592 Ry
estimated scf accuracy < 0.00000522 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.22E-08, avg # of iterations = 3.1
total cpu time spent up to now is 2.7 secs
total energy = -25.44012210 Ry
Harris-Foulkes estimate = -25.44012241 Ry
estimated scf accuracy < 0.00000067 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.69E-09, avg # of iterations = 1.4
total cpu time spent up to now is 3.1 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-6.9960 4.5196 5.9667 5.9667 8.4360 11.0403 11.7601 11.7602
16.5645
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-5.9250 0.3917 5.3512 5.6501 9.2996 10.5303 11.7005 13.5632
15.7170
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-4.3490 -2.4704 4.7883 6.1554 7.8796 10.8149 12.5849 13.8261
17.7263
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-6.3695 1.3043 4.9860 7.1720 8.5435 10.8049 12.4702 13.9612
15.3511
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-5.9250 0.3917 5.3512 5.6501 9.2996 10.5303 11.7005 13.5632
15.7167
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-5.5427 1.1265 3.5658 4.2978 7.5159 10.4217 13.7076 13.7746
16.9045
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3270 4.2466 8.0539 11.6204 13.3234 15.7202
17.3489
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304
16.0962
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-4.3490 -2.4704 4.7883 6.1554 7.8796 10.8149 12.5849 13.8261
17.7263
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3271 4.2466 8.0539 11.6204 13.3234 15.7202
17.3489
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-4.0542 -1.5061 3.7084 3.7296 6.0243 10.0593 15.9112 17.7151
18.4776
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304
16.0962
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-6.3695 1.3043 4.9860 7.1720 8.5435 10.8049 12.4702 13.9612
15.3511
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304
16.0962
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304
16.0962
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-6.3695 1.3043 4.9860 7.1720 8.5435 10.8049 12.4702 13.9612
15.3511
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-5.9250 0.3917 5.3512 5.6501 9.2996 10.5303 11.7005 13.5632
15.7167
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-5.5427 1.1264 3.5658 4.2978 7.5159 10.4217 13.7076 13.7746
16.9045
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3271 4.2466 8.0539 11.6204 13.3234 15.7202
17.3489
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304
16.0962
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-5.5427 1.1265 3.5658 4.2978 7.5159 10.4217 13.7076 13.7746
16.9045
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-5.8586 0.8361 5.8840 5.8840 7.4114 10.0627 10.0627 12.1191
17.3944
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-4.8492 -0.0498 2.4338 4.7831 7.5088 11.6828 12.0642 14.4760
17.7700
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-4.0542 -1.5061 3.7084 3.7296 6.0243 10.0593 15.9112 17.7151
18.4776
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3271 4.2466 8.0539 11.6204 13.3234 15.7202
17.3489
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-4.8492 -0.0498 2.4338 4.7831 7.5088 11.6828 12.0642 14.4760
17.7701
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-4.8492 -0.0498 2.4338 4.7831 7.5088 11.6828 12.0642 14.4760
17.7700
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3270 4.2466 8.0539 11.6204 13.3234 15.7202
17.3489
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304
16.0962
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-4.0542 -1.5061 3.7084 3.7296 6.0243 10.0593 15.9112 17.7151
18.4776
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3271 4.2466 8.0539 11.6204 13.3234 15.7202
17.3489
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-4.3490 -2.4704 4.7883 6.1554 7.8796 10.8149 12.5849 13.8261
17.7262
the Fermi energy is 10.0033 ev
! total energy = -25.44012218 Ry
Harris-Foulkes estimate = -25.44012218 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.10311786 -0.05991789 -0.04247081
atom 2 type 1 force = 0.10311786 0.05991789 0.04247081
Total force = 0.179038 Total SCF correction = 0.000023
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 217.52
0.00123597 -0.00028343 -0.00020091 181.82 -41.69 -29.55
-0.00028343 0.00155904 -0.00011672 -41.69 229.34 -17.17
-0.00020091 -0.00011672 0.00164099 -29.55 -17.17 241.40
Entering Dynamics; it = 1 time = 0.00000 pico-seconds
new lattice vectors (alat unit) :
1.011842653 -0.002715711 -0.001925011
0.498679490 0.880426878 -0.001924849
0.498679438 0.289765194 0.831379247
new unit-cell volume = 255.9441 (a.u.)^3
new positions in cryst coord
As 0.288386144 0.288386159 0.288386166
As -0.288386144 -0.288386159 -0.288386166
new positions in cart coord (alat unit)
As 0.579425915 0.336684025 0.238648027
As -0.579425915 -0.336684025 -0.238648027
Ekin = 0.00000000 Ry T = 0.0 K Etot = -25.44012218
new unit-cell volume = 255.94411 a.u.^3 ( 37.92700 Ang^3 )
density = 6.55862 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
1.011842653 -0.002715711 -0.001925011
0.498679490 0.880426878 -0.001924849
0.498679438 0.289765194 0.831379247
ATOMIC_POSITIONS (crystal)
As 0.288386144 0.288386159 0.288386166
As -0.288386144 -0.288386159 -0.288386166
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.41311, renormalised to 10.00000
total cpu time spent up to now is 3.6 secs
per-process dynamical memory: 5.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.2
total cpu time spent up to now is 4.5 secs
total energy = -25.45860856 Ry
Harris-Foulkes estimate = -25.70449924 Ry
estimated scf accuracy < 0.00082346 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.23E-06, avg # of iterations = 3.1
total cpu time spent up to now is 5.2 secs
total energy = -25.46012355 Ry
Harris-Foulkes estimate = -25.46039810 Ry
estimated scf accuracy < 0.00067885 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.79E-06, avg # of iterations = 1.0
total cpu time spent up to now is 5.6 secs
total energy = -25.46010233 Ry
Harris-Foulkes estimate = -25.46015331 Ry
estimated scf accuracy < 0.00014945 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.49E-06, avg # of iterations = 1.0
total cpu time spent up to now is 5.9 secs
total energy = -25.46008422 Ry
Harris-Foulkes estimate = -25.46010844 Ry
estimated scf accuracy < 0.00004698 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.70E-07, avg # of iterations = 2.4
total cpu time spent up to now is 6.4 secs
total energy = -25.46009200 Ry
Harris-Foulkes estimate = -25.46009259 Ry
estimated scf accuracy < 0.00000113 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.13E-08, avg # of iterations = 2.2
total cpu time spent up to now is 6.9 secs
total energy = -25.46009237 Ry
Harris-Foulkes estimate = -25.46009245 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.02E-09, avg # of iterations = 1.0
total cpu time spent up to now is 7.3 secs
End of self-consistent calculation
k = 0.1238 0.0720 0.0510 ( 531 PWs) bands (ev):
-7.1390 3.6957 5.5400 5.5400 7.8026 10.3999 11.1877 11.1877
15.8506
k = 0.1244 0.0723 0.3512 ( 522 PWs) bands (ev):
-6.1040 -0.0926 4.9489 5.2924 8.6213 9.7786 10.9549 12.8748
15.0275
k = 0.1227 0.0713-0.5495 ( 520 PWs) bands (ev):
-4.5988 -2.7948 4.4621 5.7104 7.2602 10.1665 11.8237 13.0622
17.0367
k = 0.1233 0.0716-0.2492 ( 525 PWs) bands (ev):
-6.5395 0.7862 4.6176 6.5829 7.9753 10.2970 11.5902 13.1956
14.7696
k = 0.1244 0.3554-0.0481 ( 522 PWs) bands (ev):
-6.1040 -0.0926 4.9489 5.2924 8.6213 9.7786 10.9549 12.8748
15.0274
k = 0.1250 0.3557 0.2521 ( 519 PWs) bands (ev):
-5.7326 0.5606 3.2350 3.9402 6.9285 9.9142 12.8592 13.0477
16.0010
k = 0.1233 0.3547-0.6486 ( 510 PWs) bands (ev):
-4.1084 -2.1861 2.0666 3.8450 7.4613 10.8726 12.7556 14.9539
16.4087
k = 0.1238 0.3550-0.3484 ( 521 PWs) bands (ev):
-4.9484 -1.8629 2.7436 6.1568 7.2476 11.5345 12.2785 12.8609
15.3163
k = 0.1227-0.4949 0.2492 ( 520 PWs) bands (ev):
-4.5988 -2.7948 4.4621 5.7104 7.2602 10.1665 11.8237 13.0622
17.0367
k = 0.1233-0.4945 0.5495 ( 510 PWs) bands (ev):
-4.1084 -2.1861 2.0666 3.8450 7.4613 10.8726 12.7556 14.9539
16.4087
k = 0.1215-0.4955-0.3512 ( 510 PWs) bands (ev):
-4.3346 -1.8253 3.2424 3.3820 5.5125 9.6599 15.0079 16.7383
17.3747
k = 0.1221-0.4952-0.0510 ( 521 PWs) bands (ev):
-4.9484 -1.8629 2.7436 6.1568 7.2476 11.5345 12.2785 12.8609
15.3163
k = 0.1233-0.2115 0.1501 ( 525 PWs) bands (ev):
-6.5395 0.7862 4.6176 6.5829 7.9753 10.2970 11.5902 13.1956
14.7696
k = 0.1238-0.2111 0.4504 ( 521 PWs) bands (ev):
-4.9484 -1.8629 2.7436 6.1569 7.2476 11.5345 12.2785 12.8609
15.3163
k = 0.1221-0.2121-0.4504 ( 521 PWs) bands (ev):
-4.9485 -1.8629 2.7436 6.1568 7.2476 11.5345 12.2785 12.8609
15.3163
k = 0.1227-0.2118-0.1501 ( 525 PWs) bands (ev):
-6.5395 0.7862 4.6176 6.5829 7.9753 10.2970 11.5902 13.1956
14.7696
k = 0.3703-0.0679-0.0481 ( 522 PWs) bands (ev):
-6.1040 -0.0926 4.9489 5.2924 8.6213 9.7786 10.9549 12.8748
15.0274
k = 0.3709-0.0676 0.2521 ( 519 PWs) bands (ev):
-5.7326 0.5606 3.2350 3.9402 6.9285 9.9142 12.8592 13.0477
16.0010
k = 0.3692-0.0686-0.6486 ( 510 PWs) bands (ev):
-4.1084 -2.1861 2.0666 3.8450 7.4613 10.8726 12.7556 14.9539
16.4087
k = 0.3698-0.0682-0.3484 ( 521 PWs) bands (ev):
-4.9485 -1.8629 2.7436 6.1569 7.2476 11.5345 12.2785 12.8609
15.3163
k = 0.3709 0.2155-0.1472 ( 519 PWs) bands (ev):
-5.7326 0.5606 3.2350 3.9402 6.9285 9.9142 12.8592 13.0477
16.0010
k = 0.3715 0.2159 0.1530 ( 522 PWs) bands (ev):
-6.0213 0.3365 5.4803 5.4803 6.7061 9.4594 9.4594 11.2681
16.7047
k = 0.3698 0.2149-0.7477 ( 520 PWs) bands (ev):
-5.0512 -0.5731 2.1761 4.4290 6.9025 10.9015 11.3374 13.7575
16.9831
k = 0.3703 0.2152-0.4475 ( 510 PWs) bands (ev):
-4.3346 -1.8253 3.2424 3.3820 5.5125 9.6599 15.0079 16.7383
17.3747
k = 0.3692-0.6347 0.1501 ( 510 PWs) bands (ev):
-4.1084 -2.1861 2.0666 3.8450 7.4613 10.8726 12.7556 14.9539
16.4087
k = 0.3698-0.6344 0.4504 ( 520 PWs) bands (ev):
-5.0512 -0.5731 2.1761 4.4290 6.9025 10.9015 11.3374 13.7575
16.9831
k = 0.3680-0.6354-0.4504 ( 520 PWs) bands (ev):
-5.0512 -0.5731 2.1761 4.4290 6.9025 10.9015 11.3374 13.7575
16.9831
k = 0.3686-0.6350-0.1501 ( 510 PWs) bands (ev):
-4.1084 -2.1861 2.0666 3.8450 7.4613 10.8726 12.7556 14.9539
16.4087
k = 0.3698-0.3513 0.0510 ( 521 PWs) bands (ev):
-4.9484 -1.8629 2.7436 6.1569 7.2476 11.5345 12.2785 12.8609
15.3163
k = 0.3703-0.3510 0.3512 ( 510 PWs) bands (ev):
-4.3346 -1.8253 3.2424 3.3820 5.5125 9.6599 15.0079 16.7383
17.3747
k = 0.3686-0.3520-0.5495 ( 510 PWs) bands (ev):
-4.1084 -2.1861 2.0666 3.8450 7.4613 10.8726 12.7556 14.9539
16.4087
k = 0.3692-0.3516-0.2492 ( 520 PWs) bands (ev):
-4.5988 -2.7948 4.4621 5.7104 7.2602 10.1665 11.8237 13.0622
17.0367
the Fermi energy is 8.9906 ev
! total energy = -25.46009238 Ry
Harris-Foulkes estimate = -25.46009238 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.08520934 -0.04951205 -0.03509532
atom 2 type 1 force = 0.08520934 0.04951205 0.03509532
Total force = 0.147944 Total SCF correction = 0.000023
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 143.05
0.00086728 -0.00012280 -0.00008704 127.58 -18.06 -12.80
-0.00012280 0.00100726 -0.00005058 -18.06 148.17 -7.44
-0.00008704 -0.00005058 0.00104277 -12.80 -7.44 153.40
Entering Dynamics; it = 2 time = 0.00726 pico-seconds
new lattice vectors (alat unit) :
1.035662444 -0.006572611 -0.004658880
0.507123599 0.903031061 -0.004658620
0.507123526 0.294671805 0.853613256
new unit-cell volume = 277.0123 (a.u.)^3
new positions in cryst coord
As 0.284850332 0.284850368 0.284850362
As -0.284850332 -0.284850368 -0.284850362
new positions in cart coord (alat unit)
As 0.583917455 0.339293890 0.240497952
As -0.583917455 -0.339293890 -0.240497952
Ekin = 0.02014338 Ry T = 706.8 K Etot = -25.43994899
new unit-cell volume = 277.01233 a.u.^3 ( 41.04899 Ang^3 )
density = 6.05980 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
1.035662444 -0.006572611 -0.004658880
0.507123599 0.903031061 -0.004658620
0.507123526 0.294671805 0.853613256
ATOMIC_POSITIONS (crystal)
As 0.284850332 0.284850368 0.284850362
As -0.284850332 -0.284850368 -0.284850362
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.76052, renormalised to 10.00000
total cpu time spent up to now is 7.8 secs
per-process dynamical memory: 5.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.8
total cpu time spent up to now is 8.7 secs
total energy = -25.47744718 Ry
Harris-Foulkes estimate = -25.91217889 Ry
estimated scf accuracy < 0.00269230 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.69E-05, avg # of iterations = 3.1
total cpu time spent up to now is 9.4 secs
total energy = -25.48275706 Ry
Harris-Foulkes estimate = -25.48371130 Ry
estimated scf accuracy < 0.00243509 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.44E-05, avg # of iterations = 1.0
total cpu time spent up to now is 9.8 secs
total energy = -25.48267040 Ry
Harris-Foulkes estimate = -25.48285639 Ry
estimated scf accuracy < 0.00056797 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.68E-06, avg # of iterations = 1.0
total cpu time spent up to now is 10.2 secs
total energy = -25.48259700 Ry
Harris-Foulkes estimate = -25.48269156 Ry
estimated scf accuracy < 0.00018863 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.89E-06, avg # of iterations = 2.1
total cpu time spent up to now is 10.6 secs
total energy = -25.48262218 Ry
Harris-Foulkes estimate = -25.48262563 Ry
estimated scf accuracy < 0.00000652 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.52E-08, avg # of iterations = 2.5
total cpu time spent up to now is 11.1 secs
total energy = -25.48262557 Ry
Harris-Foulkes estimate = -25.48262569 Ry
estimated scf accuracy < 0.00000043 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.28E-09, avg # of iterations = 1.8
total cpu time spent up to now is 11.5 secs
End of self-consistent calculation
k = 0.1214 0.0705 0.0500 ( 531 PWs) bands (ev):
-7.3958 2.1406 4.8134 4.8134 6.7360 9.2815 10.1558 10.1558
14.5877
k = 0.1227 0.0713 0.3418 ( 522 PWs) bands (ev):
-6.4264 -0.9951 4.2045 4.6909 7.4546 8.4354 9.6020 11.6648
13.8031
k = 0.1187 0.0690-0.5337 ( 520 PWs) bands (ev):
-5.0424 -3.4006 3.9113 4.8909 6.1714 8.9979 10.4173 11.5749
15.8398
k = 0.1201 0.0698-0.2418 ( 525 PWs) bands (ev):
-6.8443 -0.1813 3.9898 5.5434 6.9367 9.3852 10.0528 11.7987
13.7045
k = 0.1227 0.3461-0.0459 ( 522 PWs) bands (ev):
-6.4264 -0.9951 4.2045 4.6909 7.4546 8.4354 9.6020 11.6648
13.8031
k = 0.1240 0.3469 0.2459 ( 519 PWs) bands (ev):
-6.0766 -0.5006 2.6579 3.3347 5.8636 9.0443 11.4135 11.7447
14.3729
k = 0.1201 0.3446-0.6296 ( 510 PWs) bands (ev):
-4.5951 -2.8757 1.6091 3.1159 6.3907 9.5728 11.7629 13.5183
14.7116
k = 0.1214 0.3454-0.3378 ( 521 PWs) bands (ev):
-5.3727 -2.5755 2.2980 5.1805 6.2804 10.1402 10.8754 11.7933
13.9317
k = 0.1187-0.4807 0.2418 ( 520 PWs) bands (ev):
-5.0424 -3.4006 3.9113 4.8909 6.1714 8.9979 10.4173 11.5749
15.8398
k = 0.1201-0.4799 0.5337 ( 510 PWs) bands (ev):
-4.5951 -2.8757 1.6091 3.1159 6.3907 9.5728 11.7629 13.5183
14.7116
k = 0.1161-0.4822-0.3418 ( 510 PWs) bands (ev):
-4.8397 -2.4292 2.3699 2.8293 4.5960 8.9673 13.3663 14.9486
15.4152
k = 0.1174-0.4815-0.0500 ( 521 PWs) bands (ev):
-5.3727 -2.5755 2.2980 5.1805 6.2804 10.1402 10.8754 11.7933
13.9317
k = 0.1201-0.2051 0.1459 ( 525 PWs) bands (ev):
-6.8443 -0.1813 3.9898 5.5434 6.9367 9.3852 10.0528 11.7987
13.7045
k = 0.1214-0.2043 0.4377 ( 521 PWs) bands (ev):
-5.3727 -2.5755 2.2980 5.1805 6.2804 10.1402 10.8754 11.7933
13.9317
k = 0.1174-0.2066-0.4377 ( 521 PWs) bands (ev):
-5.3727 -2.5755 2.2980 5.1805 6.2804 10.1402 10.8754 11.7933
13.9317
k = 0.1187-0.2059-0.1459 ( 525 PWs) bands (ev):
-6.8443 -0.1813 3.9898 5.5434 6.9367 9.3852 10.0528 11.7987
13.7045
k = 0.3615-0.0648-0.0459 ( 522 PWs) bands (ev):
-6.4264 -0.9951 4.2045 4.6909 7.4546 8.4354 9.6020 11.6648
13.8031
k = 0.3628-0.0640 0.2459 ( 519 PWs) bands (ev):
-6.0766 -0.5006 2.6579 3.3347 5.8636 9.0443 11.4135 11.7447
14.3729
k = 0.3588-0.0663-0.6296 ( 510 PWs) bands (ev):
-4.5951 -2.8757 1.6091 3.1159 6.3907 9.5728 11.7629 13.5183
14.7116
k = 0.3602-0.0656-0.3378 ( 521 PWs) bands (ev):
-5.3727 -2.5755 2.2980 5.1805 6.2804 10.1402 10.8754 11.7933
13.9317
k = 0.3628 0.2108-0.1419 ( 519 PWs) bands (ev):
-6.0766 -0.5006 2.6579 3.3347 5.8636 9.0443 11.4135 11.7447
14.3729
k = 0.3641 0.2116 0.1500 ( 522 PWs) bands (ev):
-6.3150 -0.6759 4.8048 4.8048 5.6084 8.3786 8.3786 9.7421
15.4921
k = 0.3602 0.2093-0.7255 ( 520 PWs) bands (ev):
-5.4152 -1.5594 1.7265 3.8321 5.8421 9.5555 10.0389 12.4680
15.5952
k = 0.3615 0.2100-0.4337 ( 510 PWs) bands (ev):
-4.8397 -2.4292 2.3699 2.8293 4.5960 8.9673 13.3663 14.9486
15.4152
k = 0.3588-0.6160 0.1459 ( 510 PWs) bands (ev):
-4.5951 -2.8757 1.6091 3.1159 6.3907 9.5728 11.7629 13.5183
14.7116
k = 0.3602-0.6153 0.4377 ( 520 PWs) bands (ev):
-5.4152 -1.5594 1.7265 3.8321 5.8421 9.5555 10.0389 12.4680
15.5952
k = 0.3562-0.6176-0.4377 ( 520 PWs) bands (ev):
-5.4152 -1.5594 1.7265 3.8321 5.8421 9.5555 10.0389 12.4680
15.5952
k = 0.3575-0.6168-0.1459 ( 510 PWs) bands (ev):
-4.5951 -2.8757 1.6091 3.1159 6.3907 9.5728 11.7629 13.5183
14.7116
k = 0.3602-0.3404 0.0500 ( 521 PWs) bands (ev):
-5.3727 -2.5755 2.2980 5.1805 6.2804 10.1402 10.8754 11.7933
13.9317
k = 0.3615-0.3397 0.3418 ( 510 PWs) bands (ev):
-4.8397 -2.4292 2.3699 2.8293 4.5960 8.9673 13.3663 14.9486
15.4152
k = 0.3575-0.3419-0.5337 ( 510 PWs) bands (ev):
-4.5951 -2.8757 1.6091 3.1159 6.3907 9.5728 11.7629 13.5183
14.7116
k = 0.3588-0.3412-0.2418 ( 520 PWs) bands (ev):
-5.0424 -3.4006 3.9113 4.8909 6.1714 8.9979 10.4173 11.5749
15.8398
the Fermi energy is 7.8950 ev
! total energy = -25.48262559 Ry
Harris-Foulkes estimate = -25.48262562 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.05293479 -0.03075850 -0.02180227
atom 2 type 1 force = 0.05293479 0.03075850 0.02180227
Total force = 0.091908 Total SCF correction = 0.000170
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 33.16
0.00030132 0.00008863 0.00006282 44.33 13.04 9.24
0.00008863 0.00020029 0.00003650 13.04 29.46 5.37
0.00006282 0.00003650 0.00017467 9.24 5.37 25.69
Entering Dynamics; it = 3 time = 0.01452 pico-seconds
new lattice vectors (alat unit) :
1.063153113 -0.008294001 -0.005879047
0.519240750 0.927767029 -0.005878734
0.519240667 0.301712655 0.877357446
new unit-cell volume = 300.7638 (a.u.)^3
new positions in cryst coord
As 0.280296953 0.280297011 0.280296991
As -0.280296953 -0.280297011 -0.280296991
new positions in cart coord (alat unit)
As 0.589081805 0.342294691 0.242624981
As -0.589081805 -0.342294691 -0.242624981
Ekin = 0.04390948 Ry T = 1123.7 K Etot = -25.43871611
new unit-cell volume = 300.76378 a.u.^3 ( 44.56859 Ang^3 )
density = 5.58126 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
1.063153113 -0.008294001 -0.005879047
0.519240750 0.927767029 -0.005878734
0.519240667 0.301712655 0.877357446
ATOMIC_POSITIONS (crystal)
As 0.280296953 0.280297011 0.280296991
As -0.280296953 -0.280297011 -0.280296991
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.78967, renormalised to 10.00000
total cpu time spent up to now is 12.0 secs
per-process dynamical memory: 5.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.1
total cpu time spent up to now is 13.0 secs
total energy = -25.48188640 Ry
Harris-Foulkes estimate = -25.91007832 Ry
estimated scf accuracy < 0.00306057 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.06E-05, avg # of iterations = 3.1
total cpu time spent up to now is 13.6 secs
total energy = -25.48786395 Ry
Harris-Foulkes estimate = -25.48891407 Ry
estimated scf accuracy < 0.00270838 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.71E-05, avg # of iterations = 1.0
total cpu time spent up to now is 14.0 secs
total energy = -25.48777278 Ry
Harris-Foulkes estimate = -25.48800085 Ry
estimated scf accuracy < 0.00062876 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.29E-06, avg # of iterations = 1.0
total cpu time spent up to now is 14.4 secs
total energy = -25.48771991 Ry
Harris-Foulkes estimate = -25.48780134 Ry
estimated scf accuracy < 0.00016334 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.63E-06, avg # of iterations = 2.5
total cpu time spent up to now is 14.8 secs
total energy = -25.48774684 Ry
Harris-Foulkes estimate = -25.48774883 Ry
estimated scf accuracy < 0.00000426 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.26E-08, avg # of iterations = 2.2
total cpu time spent up to now is 15.3 secs
total energy = -25.48774862 Ry
Harris-Foulkes estimate = -25.48774862 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.29E-09, avg # of iterations = 1.6
total cpu time spent up to now is 15.7 secs
total energy = -25.48774856 Ry
Harris-Foulkes estimate = -25.48774866 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 8 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.64E-09, avg # of iterations = 2.0
total cpu time spent up to now is 16.1 secs
End of self-consistent calculation
k = 0.1184 0.0688 0.0488 ( 531 PWs) bands (ev):
-7.6470 0.5732 4.1562 4.1562 5.7027 8.2560 9.1278 9.1278
13.3796
k = 0.1200 0.0697 0.3325 ( 522 PWs) bands (ev):
-6.7428 -1.9330 3.4572 4.1671 6.3951 7.1277 8.2413 10.4563
12.6594
k = 0.1152 0.0670-0.5186 ( 520 PWs) bands (ev):
-5.4707 -4.0302 3.4258 4.0581 5.1375 7.8566 8.9781 9.9838
14.7420
k = 0.1168 0.0679-0.2349 ( 525 PWs) bands (ev):
-7.1426 -1.1833 3.4229 4.5640 5.8979 8.3798 8.7052 10.3895
12.6042
k = 0.1200 0.3368-0.0443 ( 522 PWs) bands (ev):
-6.7428 -1.9330 3.4572 4.1671 6.3951 7.1277 8.2413 10.4563
12.6594
k = 0.1215 0.3377 0.2394 ( 519 PWs) bands (ev):
-6.4159 -1.6013 2.1268 2.7927 4.7878 8.2672 10.0809 10.4626
12.7668
k = 0.1168 0.3349-0.6117 ( 510 PWs) bands (ev):
-5.0751 -3.5792 1.1713 2.3977 5.3374 8.3498 10.8096 12.0521
13.0617
k = 0.1184 0.3359-0.3280 ( 521 PWs) bands (ev):
-5.7905 -3.2930 1.8894 4.2018 5.3209 8.7335 9.5301 10.6562
12.6442
k = 0.1152-0.4672 0.2349 ( 520 PWs) bands (ev):
-5.4707 -4.0302 3.4258 4.0581 5.1375 7.8566 8.9781 9.9838
14.7420
k = 0.1168-0.4663 0.5186 ( 510 PWs) bands (ev):
-5.0751 -3.5792 1.1713 2.3977 5.3374 8.3498 10.8096 12.0521
13.0617
k = 0.1121-0.4690-0.3325 ( 510 PWs) bands (ev):
-5.3380 -3.0691 1.5316 2.3356 3.6865 8.3376 11.7329 13.1714
13.5085
k = 0.1137-0.4681-0.0488 ( 521 PWs) bands (ev):
-5.7905 -3.2930 1.8894 4.2018 5.3209 8.7335 9.5301 10.6562
12.6442
k = 0.1168-0.1992 0.1418 ( 525 PWs) bands (ev):
-7.1426 -1.1833 3.4229 4.5640 5.8979 8.3798 8.7052 10.3895
12.6042
k = 0.1184-0.1983 0.4255 ( 521 PWs) bands (ev):
-5.7905 -3.2930 1.8894 4.2018 5.3209 8.7335 9.5301 10.6562
12.6442
k = 0.1137-0.2010-0.4255 ( 521 PWs) bands (ev):
-5.7905 -3.2930 1.8894 4.2018 5.3209 8.7335 9.5301 10.6562
12.6442
k = 0.1152-0.2001-0.1418 ( 525 PWs) bands (ev):
-7.1426 -1.1833 3.4229 4.5640 5.8979 8.3798 8.7052 10.3895
12.6042
k = 0.3520-0.0625-0.0443 ( 522 PWs) bands (ev):
-6.7428 -1.9330 3.4572 4.1671 6.3951 7.1277 8.2413 10.4563
12.6594
k = 0.3536-0.0616 0.2394 ( 519 PWs) bands (ev):
-6.4159 -1.6013 2.1268 2.7927 4.7878 8.2672 10.0809 10.4626
12.7668
k = 0.3488-0.0644-0.6117 ( 510 PWs) bands (ev):
-5.0751 -3.5792 1.1713 2.3977 5.3374 8.3498 10.8096 12.0521
13.0618
k = 0.3504-0.0635-0.3280 ( 521 PWs) bands (ev):
-5.7905 -3.2930 1.8894 4.2018 5.3209 8.7335 9.5301 10.6562
12.6442
k = 0.3536 0.2054-0.1374 ( 519 PWs) bands (ev):
-6.4159 -1.6013 2.1268 2.7927 4.7878 8.2672 10.0809 10.4626
12.7668
k = 0.3551 0.2064 0.1463 ( 522 PWs) bands (ev):
-6.5995 -1.8156 4.2152 4.2152 4.7494 7.3144 7.3144 8.2446
14.3362
k = 0.3504 0.2036-0.7048 ( 520 PWs) bands (ev):
-5.7658 -2.5994 1.3089 3.3037 4.8333 8.3249 8.7665 11.1988
14.2686
k = 0.3520 0.2045-0.4211 ( 510 PWs) bands (ev):
-5.3380 -3.0691 1.5316 2.3355 3.6865 8.3376 11.7329 13.1714
13.5085
k = 0.3488-0.5985 0.1418 ( 510 PWs) bands (ev):
-5.0751 -3.5792 1.1713 2.3977 5.3374 8.3498 10.8096 12.0521
13.0618
k = 0.3504-0.5976 0.4255 ( 520 PWs) bands (ev):
-5.7658 -2.5994 1.3089 3.3037 4.8333 8.3249 8.7665 11.1988
14.2686
k = 0.3457-0.6004-0.4255 ( 520 PWs) bands (ev):
-5.7658 -2.5994 1.3089 3.3037 4.8333 8.3249 8.7665 11.1988
14.2686
k = 0.3473-0.5994-0.1418 ( 510 PWs) bands (ev):
-5.0751 -3.5792 1.1713 2.3977 5.3374 8.3498 10.8096 12.0521
13.0617
k = 0.3504-0.3305 0.0488 ( 521 PWs) bands (ev):
-5.7905 -3.2930 1.8894 4.2018 5.3209 8.7335 9.5301 10.6562
12.6442
k = 0.3520-0.3296 0.3325 ( 510 PWs) bands (ev):
-5.3380 -3.0691 1.5316 2.3355 3.6865 8.3376 11.7329 13.1714
13.5085
k = 0.3473-0.3324-0.5186 ( 510 PWs) bands (ev):
-5.0751 -3.5792 1.1713 2.3977 5.3374 8.3498 10.8096 12.0521
13.0617
k = 0.3488-0.3315-0.2349 ( 520 PWs) bands (ev):
-5.4707 -4.0302 3.4258 4.0581 5.1375 7.8566 8.9781 9.9838
14.7420
the Fermi energy is 6.7342 ev
! total energy = -25.48774859 Ry
Harris-Foulkes estimate = -25.48774859 Ry
estimated scf accuracy < 4.4E-09 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02031288 -0.01180314 -0.00836628
atom 2 type 1 force = 0.02031288 0.01180314 0.00836628
Total force = 0.035268 Total SCF correction = 0.000018
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -49.52
-0.00016609 0.00019913 0.00014115 -24.43 29.29 20.76
0.00019913 -0.00039308 0.00008201 29.29 -57.82 12.06
0.00014115 0.00008201 -0.00045065 20.76 12.06 -66.29
Entering Dynamics; it = 4 time = 0.02178 pico-seconds
new lattice vectors (alat unit) :
1.088382550 -0.006759002 -0.004791011
0.533067326 0.948926004 -0.004790676
0.533067242 0.309746779 0.896962065
new unit-cell volume = 321.3953 (a.u.)^3
new positions in cryst coord
As 0.275535203 0.275535277 0.275535244
As -0.275535203 -0.275535277 -0.275535244
new positions in cart coord (alat unit)
As 0.593645373 0.344946401 0.244504569
As -0.593645373 -0.344946401 -0.244504569
Ekin = 0.04836447 Ry T = 1314.8 K Etot = -25.43938411
new unit-cell volume = 321.39530 a.u.^3 ( 47.62587 Ang^3 )
density = 5.22298 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
1.088382550 -0.006759002 -0.004791011
0.533067326 0.948926004 -0.004790676
0.533067242 0.309746779 0.896962065
ATOMIC_POSITIONS (crystal)
As 0.275535203 0.275535277 0.275535244
As -0.275535203 -0.275535277 -0.275535244
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.64191, renormalised to 10.00000
total cpu time spent up to now is 16.6 secs
per-process dynamical memory: 5.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.6
total cpu time spent up to now is 17.6 secs
total energy = -25.47501463 Ry
Harris-Foulkes estimate = -25.80685879 Ry
estimated scf accuracy < 0.00227025 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.27E-05, avg # of iterations = 3.0
total cpu time spent up to now is 18.3 secs
total energy = -25.47910017 Ry
Harris-Foulkes estimate = -25.47979138 Ry
estimated scf accuracy < 0.00176856 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.77E-05, avg # of iterations = 1.0
total cpu time spent up to now is 18.6 secs
total energy = -25.47901889 Ry
Harris-Foulkes estimate = -25.47917462 Ry
estimated scf accuracy < 0.00038838 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.88E-06, avg # of iterations = 1.0
total cpu time spent up to now is 19.0 secs
total energy = -25.47900471 Ry
Harris-Foulkes estimate = -25.47904119 Ry
estimated scf accuracy < 0.00007167 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.17E-07, avg # of iterations = 3.0
total cpu time spent up to now is 19.5 secs
total energy = -25.47902158 Ry
Harris-Foulkes estimate = -25.47902180 Ry
estimated scf accuracy < 0.00000075 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.49E-09, avg # of iterations = 1.9
total cpu time spent up to now is 20.0 secs
total energy = -25.47902168 Ry
Harris-Foulkes estimate = -25.47902170 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.81E-09, avg # of iterations = 1.0
total cpu time spent up to now is 20.4 secs
End of self-consistent calculation
k = 0.1155 0.0671 0.0476 ( 531 PWs) bands (ev):
-7.8384 -0.6356 3.7038 3.7038 4.8660 7.5598 8.3195 8.3195
12.4880
k = 0.1167 0.0678 0.3253 ( 522 PWs) bands (ev):
-6.9839 -2.6955 2.8820 3.8392 5.6531 6.1327 7.1504 9.4697
11.8683
k = 0.1130 0.0657-0.5079 ( 520 PWs) bands (ev):
-5.7908 -4.5431 3.1112 3.3981 4.3687 6.9985 7.8169 8.6752
13.9055
k = 0.1142 0.0664-0.2302 ( 525 PWs) bands (ev):
-7.3703 -1.9884 3.0353 3.8442 5.0966 7.3038 7.9973 9.2690
11.6967
k = 0.1167 0.3294-0.0438 ( 522 PWs) bands (ev):
-6.9839 -2.6955 2.8820 3.8392 5.6531 6.1327 7.1504 9.4697
11.8683
k = 0.1179 0.3301 0.2340 ( 519 PWs) bands (ev):
-6.6747 -2.4894 1.7609 2.4259 3.9185 7.7625 9.1056 9.4727
11.5202
k = 0.1142 0.3280-0.5992 ( 510 PWs) bands (ev):
-5.4407 -4.1460 0.8415 1.8511 4.5339 7.4402 10.0711 10.9091
11.8379
k = 0.1155 0.3287-0.3215 ( 521 PWs) bands (ev):
-6.1118 -3.8579 1.6058 3.4315 4.5880 7.5928 8.5226 9.7141
11.7449
k = 0.1130-0.4575 0.2302 ( 520 PWs) bands (ev):
-5.7908 -4.5431 3.1112 3.3981 4.3687 6.9985 7.8169 8.6752
13.9055
k = 0.1142-0.4568 0.5079 ( 510 PWs) bands (ev):
-5.4407 -4.1460 0.8415 1.8511 4.5339 7.4402 10.0711 10.9091
11.8379
k = 0.1106-0.4589-0.3253 ( 510 PWs) bands (ev):
-5.7216 -3.5980 0.9099 2.0028 2.9658 7.9227 10.4593 11.8022
12.0237
k = 0.1118-0.4582-0.0476 ( 521 PWs) bands (ev):
-6.1118 -3.8579 1.6058 3.4315 4.5880 7.5929 8.5226 9.7141
11.7449
k = 0.1142-0.1952 0.1389 ( 525 PWs) bands (ev):
-7.3703 -1.9884 3.0353 3.8442 5.0966 7.3038 7.9973 9.2690
11.6967
k = 0.1155-0.1945 0.4166 ( 521 PWs) bands (ev):
-6.1118 -3.8579 1.6058 3.4315 4.5880 7.5928 8.5226 9.7141
11.7449
k = 0.1118-0.1966-0.4166 ( 521 PWs) bands (ev):
-6.1118 -3.8579 1.6058 3.4315 4.5880 7.5929 8.5226 9.7141
11.7449
k = 0.1130-0.1959-0.1389 ( 525 PWs) bands (ev):
-7.3703 -1.9884 3.0353 3.8442 5.0966 7.3038 7.9973 9.2690
11.6967
k = 0.3440-0.0617-0.0437 ( 522 PWs) bands (ev):
-6.9839 -2.6955 2.8820 3.8392 5.6531 6.1327 7.1504 9.4697
11.8683
k = 0.3452-0.0610 0.2340 ( 519 PWs) bands (ev):
-6.6747 -2.4894 1.7609 2.4259 3.9185 7.7625 9.1056 9.4727
11.5202
k = 0.3415-0.0631-0.5992 ( 510 PWs) bands (ev):
-5.4407 -4.1460 0.8415 1.8511 4.5339 7.4402 10.0711 10.9091
11.8379
k = 0.3427-0.0624-0.3215 ( 521 PWs) bands (ev):
-6.1118 -3.8579 1.6058 3.4315 4.5880 7.5929 8.5226 9.7141
11.7449
k = 0.3452 0.2006-0.1351 ( 519 PWs) bands (ev):
-6.6747 -2.4894 1.7609 2.4259 3.9185 7.7625 9.1056 9.4727
11.5202
k = 0.3464 0.2013 0.1427 ( 522 PWs) bands (ev):
-6.8076 -2.7919 3.8356 3.8356 4.2495 6.4891 6.4891 7.0956
13.4765
k = 0.3427 0.1992-0.6905 ( 520 PWs) bands (ev):
-6.0171 -3.4663 1.0151 2.9540 4.0734 7.4671 7.7857 10.2272
13.2767
k = 0.3440 0.1999-0.4128 ( 510 PWs) bands (ev):
-5.7216 -3.5980 0.9099 2.0028 2.9658 7.9227 10.4593 11.8022
12.0237
k = 0.3415-0.5863 0.1389 ( 510 PWs) bands (ev):
-5.4407 -4.1460 0.8415 1.8511 4.5339 7.4402 10.0711 10.9091
11.8379
k = 0.3427-0.5856 0.4166 ( 520 PWs) bands (ev):
-6.0171 -3.4663 1.0151 2.9540 4.0734 7.4671 7.7857 10.2272
13.2767
k = 0.3391-0.5878-0.4166 ( 520 PWs) bands (ev):
-6.0171 -3.4663 1.0151 2.9540 4.0734 7.4671 7.7857 10.2272
13.2767
k = 0.3403-0.5870-0.1389 ( 510 PWs) bands (ev):
-5.4407 -4.1460 0.8415 1.8511 4.5339 7.4402 10.0711 10.9091
11.8379
k = 0.3427-0.3240 0.0476 ( 521 PWs) bands (ev):
-6.1118 -3.8579 1.6058 3.4315 4.5880 7.5928 8.5226 9.7141
11.7449
k = 0.3440-0.3233 0.3253 ( 510 PWs) bands (ev):
-5.7216 -3.5980 0.9099 2.0028 2.9658 7.9227 10.4593 11.8022
12.0237
k = 0.3403-0.3255-0.5079 ( 510 PWs) bands (ev):
-5.4407 -4.1460 0.8415 1.8511 4.5339 7.4402 10.0711 10.9091
11.8379
k = 0.3415-0.3247-0.2302 ( 520 PWs) bands (ev):
-5.7908 -4.5431 3.1112 3.3981 4.3687 6.9985 7.8169 8.6752
13.9055
the Fermi energy is 5.7104 ev
! total energy = -25.47902168 Ry
Harris-Foulkes estimate = -25.47902169 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00619274 0.00359844 0.00255060
atom 2 type 1 force = -0.00619274 -0.00359844 -0.00255060
Total force = 0.010752 Total SCF correction = 0.000029
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -98.23
-0.00048477 0.00021366 0.00015145 -71.31 31.43 22.28
0.00021366 -0.00072832 0.00008800 31.43 -107.14 12.95
0.00015145 0.00008800 -0.00079010 22.28 12.95 -116.23
Entering Dynamics; it = 5 time = 0.02904 pico-seconds
new lattice vectors (alat unit) :
1.108024073 -0.002199323 -0.001559020
0.546754731 0.963732519 -0.001558673
0.546754650 0.317700038 0.909862667
new unit-cell volume = 335.4890 (a.u.)^3
new positions in cryst coord
As 0.271130550 0.271130641 0.271130593
As -0.271130550 -0.271130641 -0.271130593
new positions in cart coord (alat unit)
As 0.596903049 0.346839312 0.245846302
As -0.596903049 -0.346839312 -0.245846302
Ekin = 0.03863559 Ry T = 1325.0 K Etot = -25.44038608
new unit-cell volume = 335.48901 a.u.^3 ( 49.71434 Ang^3 )
density = 5.00356 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
1.108024073 -0.002199323 -0.001559020
0.546754731 0.963732519 -0.001558673
0.546754650 0.317700038 0.909862667
ATOMIC_POSITIONS (crystal)
As 0.271130550 0.271130641 0.271130593
As -0.271130550 -0.271130641 -0.271130593
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.42008, renormalised to 10.00000
total cpu time spent up to now is 20.9 secs
per-process dynamical memory: 5.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.2
total cpu time spent up to now is 21.8 secs
total energy = -25.46461561 Ry
Harris-Foulkes estimate = -25.67490073 Ry
estimated scf accuracy < 0.00115151 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.15E-05, avg # of iterations = 3.0
total cpu time spent up to now is 22.4 secs
total energy = -25.46639632 Ry
Harris-Foulkes estimate = -25.46667663 Ry
estimated scf accuracy < 0.00070505 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.05E-06, avg # of iterations = 1.0
total cpu time spent up to now is 22.8 secs
total energy = -25.46636701 Ry
Harris-Foulkes estimate = -25.46642750 Ry
estimated scf accuracy < 0.00014131 Ry
iteration # 4 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 23.2 secs
total energy = -25.46636728 Ry
Harris-Foulkes estimate = -25.46637698 Ry
estimated scf accuracy < 0.00001786 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.79E-07, avg # of iterations = 3.0
total cpu time spent up to now is 23.8 secs
total energy = -25.46637373 Ry
Harris-Foulkes estimate = -25.46637373 Ry
estimated scf accuracy < 0.00000032 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.21E-09, avg # of iterations = 1.1
total cpu time spent up to now is 24.1 secs
total energy = -25.46637361 Ry
Harris-Foulkes estimate = -25.46637374 Ry
estimated scf accuracy < 0.00000028 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.78E-09, avg # of iterations = 1.0
total cpu time spent up to now is 24.5 secs
End of self-consistent calculation
k = 0.1130 0.0657 0.0465 ( 531 PWs) bands (ev):
-7.9501 -1.4019 3.4749 3.4749 4.2808 7.2193 7.8022 7.8022
11.9590
k = 0.1134 0.0659 0.3210 ( 522 PWs) bands (ev):
-7.1247 -3.1964 2.5191 3.7207 5.2330 5.5151 6.4056 8.7969
11.4501
k = 0.1122 0.0652-0.5024 ( 520 PWs) bands (ev):
-5.9722 -4.8789 2.9658 2.9793 3.8958 6.4825 7.0275 7.7725
13.2792
k = 0.1126 0.0654-0.2279 ( 525 PWs) bands (ev):
-7.5043 -2.5037 2.8438 3.3934 4.6024 6.5362 7.6443 8.5266
11.0652
k = 0.1134 0.3247-0.0441 ( 522 PWs) bands (ev):
-7.1247 -3.1964 2.5191 3.7207 5.2330 5.5151 6.4056 8.7969
11.4501
k = 0.1138 0.3249 0.2303 ( 519 PWs) bands (ev):
-6.8255 -3.0759 1.5759 2.2479 3.3186 7.5529 8.5176 8.8497
10.7018
k = 0.1126 0.3243-0.5930 ( 510 PWs) bands (ev):
-5.6543 -4.5149 0.6412 1.5080 4.0336 6.8779 9.5851 10.2015
11.1123
k = 0.1130 0.3245-0.3186 ( 521 PWs) bands (ev):
-6.3038 -4.2115 1.4624 2.9232 4.1351 6.8003 7.8946 9.1052
11.2370
k = 0.1122-0.4524 0.2279 ( 520 PWs) bands (ev):
-5.9722 -4.8789 2.9658 2.9793 3.8958 6.4825 7.0275 7.7725
13.2792
k = 0.1126-0.4522 0.5024 ( 510 PWs) bands (ev):
-5.6543 -4.5149 0.6412 1.5080 4.0336 6.8779 9.5851 10.2015
11.1123
k = 0.1115-0.4529-0.3210 ( 510 PWs) bands (ev):
-5.9538 -3.9398 0.5230 1.8438 2.4797 7.7502 9.6331 10.9187
11.0331
k = 0.1118-0.4526-0.0465 ( 521 PWs) bands (ev):
-6.3038 -4.2115 1.4624 2.9232 4.1351 6.8003 7.8946 9.1052
11.2370
k = 0.1126-0.1934 0.1372 ( 525 PWs) bands (ev):
-7.5043 -2.5037 2.8438 3.3934 4.6024 6.5362 7.6443 8.5266
11.0652
k = 0.1130-0.1932 0.4117 ( 521 PWs) bands (ev):
-6.3038 -4.2115 1.4624 2.9232 4.1351 6.8003 7.8946 9.1052
11.2370
k = 0.1118-0.1938-0.4117 ( 521 PWs) bands (ev):
-6.3038 -4.2115 1.4624 2.9232 4.1351 6.8003 7.8946 9.1052
11.2370
k = 0.1122-0.1936-0.1372 ( 525 PWs) bands (ev):
-7.5043 -2.5037 2.8438 3.3934 4.6024 6.5362 7.6443 8.5266
11.0652
k = 0.3383-0.0623-0.0441 ( 522 PWs) bands (ev):
-7.1247 -3.1964 2.5191 3.7207 5.2330 5.5151 6.4056 8.7969
11.4501
k = 0.3386-0.0620 0.2303 ( 519 PWs) bands (ev):
-6.8255 -3.0759 1.5759 2.2479 3.3186 7.5529 8.5176 8.8497
10.7018
k = 0.3375-0.0627-0.5930 ( 510 PWs) bands (ev):
-5.6543 -4.5149 0.6412 1.5080 4.0336 6.8779 9.5851 10.2015
11.1123
k = 0.3379-0.0625-0.3186 ( 521 PWs) bands (ev):
-6.3038 -4.2115 1.4624 2.9232 4.1351 6.8003 7.8946 9.1052
11.2370
k = 0.3386 0.1968-0.1348 ( 519 PWs) bands (ev):
-6.8255 -3.0759 1.5759 2.2479 3.3186 7.5529 8.5176 8.8497
10.7018
k = 0.3390 0.1970 0.1396 ( 522 PWs) bands (ev):
-6.9164 -3.4799 3.6764 3.6764 4.0518 5.9637 5.9637 6.3749
12.9544
k = 0.3379 0.1963-0.6837 ( 520 PWs) bands (ev):
-6.1393 -4.0751 0.8613 2.7942 3.5979 7.0065 7.1637 9.6375
12.6547
k = 0.3383 0.1965-0.4093 ( 510 PWs) bands (ev):
-5.9538 -3.9398 0.5230 1.8438 2.4797 7.7502 9.6331 10.9187
11.0331
k = 0.3375-0.5804 0.1372 ( 510 PWs) bands (ev):
-5.6543 -4.5149 0.6412 1.5080 4.0336 6.8779 9.5851 10.2015
11.1123
k = 0.3379-0.5801 0.4117 ( 520 PWs) bands (ev):
-6.1393 -4.0751 0.8613 2.7942 3.5979 7.0065 7.1637 9.6375
12.6547
k = 0.3367-0.5808-0.4117 ( 520 PWs) bands (ev):
-6.1393 -4.0751 0.8613 2.7942 3.5979 7.0065 7.1637 9.6375
12.6547
k = 0.3371-0.5806-0.1372 ( 510 PWs) bands (ev):
-5.6543 -4.5149 0.6412 1.5080 4.0336 6.8779 9.5851 10.2015
11.1122
k = 0.3379-0.3213 0.0465 ( 521 PWs) bands (ev):
-6.3038 -4.2115 1.4624 2.9232 4.1351 6.8003 7.8946 9.1052
11.2370
k = 0.3383-0.3211 0.3210 ( 510 PWs) bands (ev):
-5.9538 -3.9398 0.5230 1.8438 2.4797 7.7502 9.6331 10.9187
11.0331
k = 0.3371-0.3218-0.5024 ( 510 PWs) bands (ev):
-5.6543 -4.5149 0.6412 1.5080 4.0336 6.8779 9.5851 10.2015
11.1122
k = 0.3375-0.3215-0.2279 ( 520 PWs) bands (ev):
-5.9722 -4.8789 2.9658 2.9793 3.8958 6.4825 7.0275 7.7725
13.2792
the Fermi energy is 5.2903 ev
! total energy = -25.46637362 Ry
Harris-Foulkes estimate = -25.46637363 Ry
estimated scf accuracy < 7.3E-09 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02461004 0.01430001 0.01013612
atom 2 type 1 force = -0.02461004 -0.01430001 -0.01013612
Total force = 0.042729 Total SCF correction = 0.000042
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -123.08
-0.00068494 0.00017724 0.00012563 -100.76 26.07 18.48
0.00017724 -0.00088697 0.00007300 26.07 -130.48 10.74
0.00012563 0.00007300 -0.00093821 18.48 10.74 -138.02
Entering Dynamics; it = 6 time = 0.03630 pico-seconds
new lattice vectors (alat unit) :
1.120308346 0.004725885 0.003349705
0.558854167 0.970975782 0.003350051
0.558854091 0.324730581 0.915071522
new unit-cell volume = 341.2733 (a.u.)^3
new positions in cryst coord
As 0.267410508 0.267410615 0.267410553
As -0.267410508 -0.267410615 -0.267410553
new positions in cart coord (alat unit)
As 0.598469241 0.347749366 0.246491367
As -0.598469241 -0.347749366 -0.246491367
Ekin = 0.02540549 Ry T = 1238.2 K Etot = -25.44096813
new unit-cell volume = 341.27328 a.u.^3 ( 50.57148 Ang^3 )
density = 4.91876 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
1.120308346 0.004725885 0.003349705
0.558854167 0.970975782 0.003350051
0.558854091 0.324730581 0.915071522
ATOMIC_POSITIONS (crystal)
As 0.267410508 0.267410615 0.267410553
As -0.267410508 -0.267410615 -0.267410553
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.16948, renormalised to 10.00000
total cpu time spent up to now is 25.0 secs
per-process dynamical memory: 5.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.8
total cpu time spent up to now is 25.9 secs
total energy = -25.45719622 Ry
Harris-Foulkes estimate = -25.54104660 Ry
estimated scf accuracy < 0.00026360 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.64E-06, avg # of iterations = 3.0
total cpu time spent up to now is 26.5 secs
total energy = -25.45749383 Ry
Harris-Foulkes estimate = -25.45753259 Ry
estimated scf accuracy < 0.00009962 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.96E-07, avg # of iterations = 1.0
total cpu time spent up to now is 26.9 secs
total energy = -25.45748927 Ry
Harris-Foulkes estimate = -25.45749781 Ry
estimated scf accuracy < 0.00001783 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.78E-07, avg # of iterations = 2.0
total cpu time spent up to now is 27.3 secs
End of self-consistent calculation
k = 0.1112 0.0646 0.0458 ( 531 PWs) bands (ev):
-7.9721 -1.7361 3.4670 3.4670 3.9650 7.2120 7.6003 7.6003
11.7724
k = 0.1104 0.0641 0.3197 ( 522 PWs) bands (ev):
-7.1535 -3.4062 2.3595 3.8033 5.1011 5.2795 6.0168 8.4766
11.3620
k = 0.1128 0.0655-0.5020 ( 520 PWs) bands (ev):
-6.0017 -5.0109 2.7606 3.0235 3.7076 6.3050 6.6201 7.2795
12.8901
k = 0.1120 0.0651-0.2281 ( 525 PWs) bands (ev):
-7.5329 -2.6985 2.8464 3.1826 4.4144 6.1318 7.5891 8.1738
10.7295
k = 0.1104 0.3229-0.0454 ( 522 PWs) bands (ev):
-7.1535 -3.4062 2.3595 3.8033 5.1011 5.2795 6.0168 8.4766
11.3620
k = 0.1095 0.3224 0.2285 ( 519 PWs) bands (ev):
-6.8562 -3.3419 1.5613 2.2554 2.9965 7.6295 8.3111 8.6066
10.2903
k = 0.1120 0.3238-0.5931 ( 510 PWs) bands (ev):
-5.7008 -4.6587 0.5767 1.3561 3.8279 6.6562 9.3879 9.9416
10.8298
k = 0.1112 0.3233-0.3192 ( 521 PWs) bands (ev):
-6.3515 -4.3310 1.4579 2.6748 3.9534 6.3671 7.6345 8.8798
11.0652
k = 0.1128-0.4519 0.2281 ( 520 PWs) bands (ev):
-6.0017 -5.0109 2.7606 3.0235 3.7076 6.3050 6.6201 7.2795
12.8901
k = 0.1120-0.4524 0.5020 ( 510 PWs) bands (ev):
-5.7008 -4.6587 0.5767 1.3561 3.8279 6.6562 9.3879 9.9416
10.8298
k = 0.1144-0.4510-0.3197 ( 510 PWs) bands (ev):
-6.0196 -4.0546 0.3415 1.8553 2.2283 7.8128 9.2527 10.4349
10.5918
k = 0.1136-0.4514-0.0458 ( 521 PWs) bands (ev):
-6.3515 -4.3310 1.4579 2.6748 3.9534 6.3671 7.6345 8.8798
11.0652
k = 0.1120-0.1937 0.1369 ( 525 PWs) bands (ev):
-7.5329 -2.6985 2.8464 3.1826 4.4144 6.1318 7.5891 8.1738
10.7295
k = 0.1112-0.1941 0.4108 ( 521 PWs) bands (ev):
-6.3515 -4.3310 1.4579 2.6748 3.9534 6.3671 7.6345 8.8798
11.0652
k = 0.1136-0.1927-0.4108 ( 521 PWs) bands (ev):
-6.3515 -4.3310 1.4579 2.6748 3.9534 6.3671 7.6345 8.8798
11.0652
k = 0.1128-0.1932-0.1369 ( 525 PWs) bands (ev):
-7.5329 -2.6985 2.8464 3.1826 4.4144 6.1318 7.5891 8.1738
10.7295
k = 0.3351-0.0640-0.0454 ( 522 PWs) bands (ev):
-7.1535 -3.4062 2.3595 3.8033 5.1011 5.2795 6.0168 8.4766
11.3620
k = 0.3343-0.0645 0.2285 ( 519 PWs) bands (ev):
-6.8562 -3.3419 1.5613 2.2554 2.9965 7.6295 8.3111 8.6066
10.2903
k = 0.3368-0.0630-0.5931 ( 510 PWs) bands (ev):
-5.7008 -4.6587 0.5767 1.3561 3.8279 6.6562 9.3879 9.9416
10.8297
k = 0.3360-0.0635-0.3192 ( 521 PWs) bands (ev):
-6.3515 -4.3310 1.4579 2.6748 3.9534 6.3671 7.6345 8.8798
11.0652
k = 0.3343 0.1943-0.1365 ( 519 PWs) bands (ev):
-6.8562 -3.3419 1.5613 2.2554 2.9965 7.6295 8.3111 8.6066
10.2903
k = 0.3335 0.1938 0.1374 ( 522 PWs) bands (ev):
-6.9183 -3.8531 3.7286 3.7286 4.1090 5.7493 5.7493 6.0880
12.7562
k = 0.3360 0.1952-0.6843 ( 520 PWs) bands (ev):
-6.1234 -4.4036 0.8450 2.8186 3.4060 6.9063 6.9178 9.4509
12.3690
k = 0.3351 0.1947-0.4104 ( 510 PWs) bands (ev):
-6.0196 -4.0546 0.3415 1.8552 2.2283 7.8128 9.2527 10.4349
10.5918
k = 0.3368-0.5805 0.1369 ( 510 PWs) bands (ev):
-5.7008 -4.6587 0.5767 1.3561 3.8279 6.6562 9.3879 9.9416
10.8297
k = 0.3360-0.5810 0.4108 ( 520 PWs) bands (ev):
-6.1234 -4.4036 0.8450 2.8186 3.4060 6.9063 6.9178 9.4509
12.3690
k = 0.3384-0.5796-0.4108 ( 520 PWs) bands (ev):
-6.1234 -4.4036 0.8450 2.8186 3.4060 6.9063 6.9178 9.4509
12.3690
k = 0.3376-0.5800-0.1369 ( 510 PWs) bands (ev):
-5.7008 -4.6587 0.5767 1.3561 3.8279 6.6562 9.3879 9.9416
10.8297
k = 0.3360-0.3223 0.0458 ( 521 PWs) bands (ev):
-6.3515 -4.3310 1.4579 2.6748 3.9534 6.3671 7.6345 8.8798
11.0652
k = 0.3351-0.3227 0.3197 ( 510 PWs) bands (ev):
-6.0196 -4.0546 0.3415 1.8552 2.2283 7.8128 9.2527 10.4349
10.5918
k = 0.3376-0.3213-0.5020 ( 510 PWs) bands (ev):
-5.7008 -4.6587 0.5767 1.3561 3.8279 6.6562 9.3879 9.9416
10.8297
k = 0.3368-0.3218-0.2281 ( 520 PWs) bands (ev):
-6.0017 -5.0109 2.7606 3.0235 3.7076 6.3050 6.6201 7.2795
12.8901
the Fermi energy is 5.1662 ev
! total energy = -25.45749186 Ry
Harris-Foulkes estimate = -25.45749188 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03526932 0.02049373 0.01452633
atom 2 type 1 force = -0.03526932 -0.02049373 -0.01452633
Total force = 0.061236 Total SCF correction = 0.000176
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -132.19
-0.00078925 0.00012774 0.00009055 -116.10 18.79 13.32
0.00012774 -0.00093486 0.00005261 18.79 -137.52 7.74
0.00009055 0.00005261 -0.00097179 13.32 7.74 -142.96
Entering Dynamics; it = 7 time = 0.04356 pico-seconds
new lattice vectors (alat unit) :
1.124363165 0.013420927 0.009512931
0.568416206 0.970193007 0.009513258
0.568416143 0.330286732 0.912291791
new unit-cell volume = 338.0766 (a.u.)^3
new positions in cryst coord
As 0.264521495 0.264521616 0.264521538
As -0.264521495 -0.264521616 -0.264521538
new positions in cart coord (alat unit)
As 0.598134912 0.347555101 0.246353665
As -0.598134912 -0.347555101 -0.246353665
Ekin = 0.01624929 Ry T = 1126.9 K Etot = -25.44124257
new unit-cell volume = 338.07664 a.u.^3 ( 50.09779 Ang^3 )
density = 4.96526 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
1.124363165 0.013420927 0.009512931
0.568416206 0.970193007 0.009513258
0.568416143 0.330286732 0.912291791
ATOMIC_POSITIONS (crystal)
As 0.264521495 0.264521616 0.264521538
As -0.264521495 -0.264521616 -0.264521538
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.90545, renormalised to 10.00000
total cpu time spent up to now is 27.8 secs
per-process dynamical memory: 5.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.7
total cpu time spent up to now is 28.7 secs
total energy = -25.45625674 Ry
Harris-Foulkes estimate = -25.40897341 Ry
estimated scf accuracy < 0.00006804 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.80E-07, avg # of iterations = 3.0
total cpu time spent up to now is 29.3 secs
total energy = -25.45634079 Ry
Harris-Foulkes estimate = -25.45635556 Ry
estimated scf accuracy < 0.00003714 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.71E-07, avg # of iterations = 1.0
total cpu time spent up to now is 29.6 secs
total energy = -25.45634117 Ry
Harris-Foulkes estimate = -25.45634330 Ry
estimated scf accuracy < 0.00000621 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.21E-08, avg # of iterations = 1.0
total cpu time spent up to now is 30.0 secs
total energy = -25.45634104 Ry
Harris-Foulkes estimate = -25.45634157 Ry
estimated scf accuracy < 0.00000108 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.08E-08, avg # of iterations = 3.0
total cpu time spent up to now is 30.6 secs
End of self-consistent calculation
k = 0.1100 0.0639 0.0453 ( 531 PWs) bands (ev):
-7.8971 -1.6617 3.6882 3.6882 3.9225 7.5308 7.7294 7.7294
11.9080
k = 0.1077 0.0626 0.3213 ( 522 PWs) bands (ev):
-7.0619 -3.3171 2.3897 4.0881 5.2518 5.4139 5.9809 8.5215
11.5815
k = 0.1147 0.0666-0.5066 ( 520 PWs) bands (ev):
-5.8685 -4.9265 2.7686 3.2483 3.7963 6.4608 6.5834 7.1691
12.7885
k = 0.1123 0.0653-0.2307 ( 525 PWs) bands (ev):
-7.4477 -2.5611 3.0506 3.1945 4.5105 6.0841 7.8377 8.2040
10.6888
k = 0.1077 0.3239-0.0473 ( 522 PWs) bands (ev):
-7.0618 -3.3171 2.3897 4.0881 5.2518 5.4139 5.9809 8.5215
11.5815
k = 0.1054 0.3225 0.2286 ( 519 PWs) bands (ev):
-6.7582 -3.2912 1.7117 2.4545 2.9469 8.0032 8.4852 8.7486
10.2585
k = 0.1123 0.3266-0.5993 ( 510 PWs) bands (ev):
-5.5699 -4.5627 0.6537 1.3803 3.8995 6.7755 9.5301 10.1224
10.9204
k = 0.1100 0.3252-0.3233 ( 521 PWs) bands (ev):
-6.2438 -4.2036 1.5964 2.6738 4.0234 6.2841 7.7393 9.0511
11.1993
k = 0.1147-0.4560 0.2307 ( 520 PWs) bands (ev):
-5.8685 -4.9265 2.7686 3.2483 3.7963 6.4608 6.5834 7.1691
12.7885
k = 0.1123-0.4573 0.5066 ( 510 PWs) bands (ev):
-5.5699 -4.5627 0.6537 1.3803 3.8995 6.7755 9.5301 10.1224
10.9204
k = 0.1193-0.4533-0.3213 ( 510 PWs) bands (ev):
-5.9088 -3.9188 0.3367 2.0434 2.2008 8.1021 9.3021 10.3376
10.6745
k = 0.1170-0.4546-0.0453 ( 521 PWs) bands (ev):
-6.2438 -4.2036 1.5964 2.6738 4.0234 6.2841 7.7393 9.0511
11.1993
k = 0.1123-0.1960 0.1380 ( 525 PWs) bands (ev):
-7.4477 -2.5611 3.0505 3.1945 4.5105 6.0841 7.8377 8.2040
10.6888
k = 0.1100-0.1974 0.4140 ( 521 PWs) bands (ev):
-6.2438 -4.2036 1.5964 2.6738 4.0234 6.2841 7.7393 9.0511
11.1993
k = 0.1170-0.1933-0.4140 ( 521 PWs) bands (ev):
-6.2439 -4.2036 1.5964 2.6738 4.0234 6.2841 7.7393 9.0511
11.1993
k = 0.1147-0.1947-0.1380 ( 525 PWs) bands (ev):
-7.4477 -2.5611 3.0506 3.1945 4.5105 6.0841 7.8377 8.2040
10.6888
k = 0.3347-0.0668-0.0473 ( 522 PWs) bands (ev):
-7.0619 -3.3171 2.3897 4.0881 5.2519 5.4139 5.9809 8.5215
11.5815
k = 0.3324-0.0681 0.2286 ( 519 PWs) bands (ev):
-6.7582 -3.2912 1.7117 2.4545 2.9469 8.0032 8.4852 8.7486
10.2585
k = 0.3394-0.0641-0.5993 ( 510 PWs) bands (ev):
-5.5699 -4.5627 0.6537 1.3803 3.8995 6.7755 9.5301 10.1224
10.9204
k = 0.3370-0.0655-0.3233 ( 521 PWs) bands (ev):
-6.2439 -4.2036 1.5964 2.6738 4.0234 6.2841 7.7393 9.0511
11.1993
k = 0.3324 0.1931-0.1400 ( 519 PWs) bands (ev):
-6.7582 -3.2912 1.7117 2.4545 2.9469 8.0032 8.4852 8.7486
10.2585
k = 0.3301 0.1918 0.1360 ( 522 PWs) bands (ev):
-6.8086 -3.9246 3.9975 3.9975 4.4229 5.8510 5.8510 6.2274
12.8720
k = 0.3370 0.1958-0.6920 ( 520 PWs) bands (ev):
-5.9650 -4.4538 0.9691 3.0332 3.4979 7.0111 7.1947 9.6803
12.3915
k = 0.3347 0.1945-0.4160 ( 510 PWs) bands (ev):
-5.9088 -3.9188 0.3367 2.0434 2.2008 8.1021 9.3021 10.3376
10.6745
k = 0.3394-0.5867 0.1380 ( 510 PWs) bands (ev):
-5.5699 -4.5627 0.6537 1.3803 3.8995 6.7755 9.5301 10.1224
10.9204
k = 0.3370-0.5880 0.4140 ( 520 PWs) bands (ev):
-5.9650 -4.4538 0.9691 3.0332 3.4979 7.0111 7.1947 9.6803
12.3915
k = 0.3440-0.5840-0.4140 ( 520 PWs) bands (ev):
-5.9650 -4.4538 0.9691 3.0332 3.4979 7.0111 7.1947 9.6803
12.3915
k = 0.3417-0.5853-0.1380 ( 510 PWs) bands (ev):
-5.5699 -4.5627 0.6537 1.3803 3.8995 6.7755 9.5301 10.1224
10.9204
k = 0.3370-0.3267 0.0453 ( 521 PWs) bands (ev):
-6.2438 -4.2036 1.5964 2.6738 4.0234 6.2841 7.7393 9.0511
11.1993
k = 0.3347-0.3281 0.3213 ( 510 PWs) bands (ev):
-5.9088 -3.9188 0.3367 2.0434 2.2008 8.1021 9.3021 10.3376
10.6745
k = 0.3417-0.3241-0.5066 ( 510 PWs) bands (ev):
-5.5699 -4.5627 0.6537 1.3803 3.8995 6.7755 9.5301 10.1224
10.9204
k = 0.3394-0.3254-0.2307 ( 520 PWs) bands (ev):
-5.8685 -4.9265 2.7686 3.2483 3.7963 6.4608 6.5834 7.1691
12.7885
the Fermi energy is 5.3329 ev
! total energy = -25.45634140 Ry
Harris-Foulkes estimate = -25.45634145 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.04061480 0.02359985 0.01672803
atom 2 type 1 force = -0.04061480 -0.02359985 -0.01672803
Total force = 0.070517 Total SCF correction = 0.000118
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -130.94
-0.00082514 0.00007591 0.00005381 -121.38 11.17 7.92
0.00007591 -0.00091166 0.00003126 11.17 -134.11 4.60
0.00005381 0.00003126 -0.00093361 7.92 4.60 -137.34
Entering Dynamics; it = 8 time = 0.05082 pico-seconds
new lattice vectors (alat unit) :
1.119746649 0.023432901 0.016609630
0.574828562 0.961224559 0.016609919
0.574828517 0.334012708 0.901479169
new unit-cell volume = 325.9752 (a.u.)^3
new positions in cryst coord
As 0.262511654 0.262511792 0.262511698
As -0.262511654 -0.262511792 -0.262511698
new positions in cart coord (alat unit)
As 0.595745031 0.346166435 0.245369348
As -0.595745031 -0.346166435 -0.245369348
Ekin = 0.01496580 Ry T = 1040.9 K Etot = -25.44137560
new unit-cell volume = 325.97519 a.u.^3 ( 48.30454 Ang^3 )
density = 5.14959 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
1.119746649 0.023432901 0.016609630
0.574828562 0.961224559 0.016609919
0.574828517 0.334012708 0.901479169
ATOMIC_POSITIONS (crystal)
As 0.262511654 0.262511792 0.262511698
As -0.262511654 -0.262511792 -0.262511698
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.62878, renormalised to 10.00000
total cpu time spent up to now is 31.1 secs
per-process dynamical memory: 5.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.2
total cpu time spent up to now is 32.0 secs
total energy = -25.46200448 Ry
Harris-Foulkes estimate = -25.26993179 Ry
estimated scf accuracy < 0.00085059 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.51E-06, avg # of iterations = 3.0
total cpu time spent up to now is 32.6 secs
total energy = -25.46319672 Ry
Harris-Foulkes estimate = -25.46340746 Ry
estimated scf accuracy < 0.00050422 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.04E-06, avg # of iterations = 1.0
total cpu time spent up to now is 33.0 secs
total energy = -25.46321261 Ry
Harris-Foulkes estimate = -25.46323453 Ry
estimated scf accuracy < 0.00007861 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.86E-07, avg # of iterations = 1.0
total cpu time spent up to now is 33.4 secs
total energy = -25.46319750 Ry
Harris-Foulkes estimate = -25.46321530 Ry
estimated scf accuracy < 0.00003231 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.23E-07, avg # of iterations = 2.0
total cpu time spent up to now is 33.9 secs
total energy = -25.46320458 Ry
Harris-Foulkes estimate = -25.46320472 Ry
estimated scf accuracy < 0.00000073 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.26E-09, avg # of iterations = 1.7
total cpu time spent up to now is 34.3 secs
total energy = -25.46320442 Ry
Harris-Foulkes estimate = -25.46320464 Ry
estimated scf accuracy < 0.00000040 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.98E-09, avg # of iterations = 2.0
total cpu time spent up to now is 34.7 secs
total energy = -25.46320446 Ry
Harris-Foulkes estimate = -25.46320452 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 8 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.25E-09, avg # of iterations = 1.0
total cpu time spent up to now is 35.1 secs
End of self-consistent calculation
k = 0.1096 0.0637 0.0452 ( 531 PWs) bands (ev):
-7.7162 -1.1873 4.1679 4.1686 4.1686 8.2009 8.2180 8.2180
12.3691
k = 0.1055 0.0613 0.3260 ( 522 PWs) bands (ev):
-6.8391 -2.9193 2.6088 4.6004 5.7322 5.9045 6.3059 8.9473
12.1274
k = 0.1179 0.0685-0.5165 ( 520 PWs) bands (ev):
-5.5563 -4.6145 2.9856 3.6801 4.1731 6.9144 6.9679 7.4235
12.9942
k = 0.1137 0.0661-0.2357 ( 525 PWs) bands (ev):
-7.2387 -2.0716 3.4303 3.4832 4.8805 6.3979 8.4219 8.6242
10.9483
k = 0.1055 0.3279-0.0501 ( 522 PWs) bands (ev):
-6.8391 -2.9193 2.6088 4.6004 5.7322 5.9044 6.3059 8.9473
12.1274
k = 0.1014 0.3255 0.2307 ( 519 PWs) bands (ev):
-6.5200 -2.9248 2.0407 2.8698 3.1724 8.7177 9.0462 9.3002
10.6179
k = 0.1137 0.3327-0.6118 ( 510 PWs) bands (ev):
-5.2448 -4.2106 0.8847 1.5775 4.2478 7.2574 10.0604 10.7587
11.3612
k = 0.1096 0.3303-0.3309 ( 521 PWs) bands (ev):
-5.9669 -3.8111 1.8959 2.9158 4.3407 6.5490 8.2279 9.6435
11.6485
k = 0.1179-0.4647 0.2357 ( 520 PWs) bands (ev):
-5.5563 -4.6145 2.9856 3.6801 4.1731 6.9144 6.9678 7.4235
12.9942
k = 0.1137-0.4671 0.5165 ( 510 PWs) bands (ev):
-5.2448 -4.2106 0.8847 1.5775 4.2478 7.2574 10.0604 10.7587
11.3612
k = 0.1261-0.4599-0.3260 ( 510 PWs) bands (ev):
-5.6055 -3.5087 0.4960 2.3947 2.4317 8.6129 9.7846 10.6952
11.2358
k = 0.1220-0.4623-0.0452 ( 521 PWs) bands (ev):
-5.9669 -3.8111 1.8959 2.9158 4.3407 6.5490 8.2279 9.6435
11.6485
k = 0.1137-0.2005 0.1404 ( 525 PWs) bands (ev):
-7.2387 -2.0716 3.4303 3.4832 4.8805 6.3979 8.4219 8.6242
10.9483
k = 0.1096-0.2029 0.4212 ( 521 PWs) bands (ev):
-5.9669 -3.8111 1.8959 2.9158 4.3407 6.5490 8.2279 9.6435
11.6485
k = 0.1220-0.1957-0.4212 ( 521 PWs) bands (ev):
-5.9669 -3.8111 1.8959 2.9158 4.3407 6.5490 8.2279 9.6435
11.6485
k = 0.1179-0.1981-0.1404 ( 525 PWs) bands (ev):
-7.2387 -2.0716 3.4303 3.4832 4.8805 6.3979 8.4219 8.6242
10.9483
k = 0.3371-0.0707-0.0501 ( 522 PWs) bands (ev):
-6.8391 -2.9193 2.6088 4.6004 5.7322 5.9045 6.3059 8.9473
12.1274
k = 0.3330-0.0731 0.2307 ( 519 PWs) bands (ev):
-6.5200 -2.9248 2.0407 2.8698 3.1724 8.7177 9.0462 9.3002
10.6180
k = 0.3454-0.0659-0.6118 ( 510 PWs) bands (ev):
-5.2448 -4.2106 0.8847 1.5775 4.2478 7.2574 10.0604 10.7587
11.3612
k = 0.3412-0.0683-0.3309 ( 521 PWs) bands (ev):
-5.9669 -3.8111 1.8959 2.9158 4.3407 6.5490 8.2279 9.6435
11.6485
k = 0.3330 0.1935-0.1454 ( 519 PWs) bands (ev):
-6.5200 -2.9248 2.0407 2.8698 3.1724 8.7177 9.0462 9.3002
10.6180
k = 0.3289 0.1911 0.1355 ( 522 PWs) bands (ev):
-6.5771 -3.7167 4.5135 4.5135 5.0512 6.2871 6.2871 6.7997
13.3146
k = 0.3412 0.1983-0.7070 ( 520 PWs) bands (ev):
-5.6534 -4.2324 1.2513 3.4644 3.8898 7.4926 7.8707 10.3582
12.7243
k = 0.3371 0.1959-0.4262 ( 510 PWs) bands (ev):
-5.6055 -3.5087 0.4960 2.3947 2.4317 8.6129 9.7846 10.6952
11.2358
k = 0.3454-0.5991 0.1404 ( 510 PWs) bands (ev):
-5.2448 -4.2106 0.8847 1.5775 4.2478 7.2574 10.0604 10.7587
11.3612
k = 0.3412-0.6015 0.4212 ( 520 PWs) bands (ev):
-5.6534 -4.2324 1.2513 3.4644 3.8898 7.4926 7.8707 10.3582
12.7243
k = 0.3536-0.5943-0.4212 ( 520 PWs) bands (ev):
-5.6534 -4.2324 1.2513 3.4644 3.8898 7.4926 7.8707 10.3581
12.7243
k = 0.3495-0.5967-0.1404 ( 510 PWs) bands (ev):
-5.2448 -4.2106 0.8847 1.5775 4.2478 7.2574 10.0604 10.7587
11.3612
k = 0.3412-0.3349 0.0452 ( 521 PWs) bands (ev):
-5.9669 -3.8111 1.8959 2.9158 4.3407 6.5490 8.2279 9.6435
11.6485
k = 0.3371-0.3373 0.3260 ( 510 PWs) bands (ev):
-5.6055 -3.5087 0.4960 2.3947 2.4317 8.6129 9.7846 10.6952
11.2358
k = 0.3495-0.3301-0.5165 ( 510 PWs) bands (ev):
-5.2448 -4.2106 0.8847 1.5775 4.2478 7.2574 10.0604 10.7587
11.3612
k = 0.3454-0.3325-0.2357 ( 520 PWs) bands (ev):
-5.5563 -4.6145 2.9856 3.6801 4.1731 6.9144 6.9679 7.4235
12.9942
the Fermi energy is 5.8017 ev
! total energy = -25.46320447 Ry
Harris-Foulkes estimate = -25.46320447 Ry
estimated scf accuracy < 3.7E-09 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.04376168 0.02542838 0.01802411
atom 2 type 1 force = -0.04376168 -0.02542838 -0.01802411
Total force = 0.075981 Total SCF correction = 0.000033
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -119.32
-0.00080187 0.00001081 0.00000767 -117.96 1.59 1.13
0.00001081 -0.00081419 0.00000445 1.59 -119.77 0.65
0.00000767 0.00000445 -0.00081732 1.13 0.65 -120.23
Entering Dynamics; it = 9 time = 0.05808 pico-seconds
new lattice vectors (alat unit) :
1.106299802 0.034271617 0.024292349
0.577586628 0.944175029 0.024292567
0.577586609 0.335615292 0.882847412
new unit-cell volume = 305.8032 (a.u.)^3
new positions in cryst coord
As 0.261408867 0.261409025 0.261408912
As -0.261408867 -0.261409025 -0.261408912
new positions in cart coord (alat unit)
As 0.591169222 0.343507606 0.243484713
As -0.591169222 -0.343507606 -0.243484713
Ekin = 0.02179534 Ry T = 1006.4 K Etot = -25.44140913
new unit-cell volume = 305.80322 a.u.^3 ( 45.31536 Ang^3 )
density = 5.48928 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
1.106299802 0.034271617 0.024292349
0.577586628 0.944175029 0.024292567
0.577586609 0.335615292 0.882847412
ATOMIC_POSITIONS (crystal)
As 0.261408867 0.261409025 0.261408912
As -0.261408867 -0.261409025 -0.261408912
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.34039, renormalised to 10.00000
total cpu time spent up to now is 35.6 secs
per-process dynamical memory: 5.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.2
total cpu time spent up to now is 36.5 secs
total energy = -25.47151549 Ry
Harris-Foulkes estimate = -25.11121572 Ry
estimated scf accuracy < 0.00271542 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.72E-05, avg # of iterations = 3.0
total cpu time spent up to now is 37.1 secs
total energy = -25.47492013 Ry
Harris-Foulkes estimate = -25.47555623 Ry
estimated scf accuracy < 0.00147074 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.47E-05, avg # of iterations = 1.0
total cpu time spent up to now is 37.5 secs
total energy = -25.47498741 Ry
Harris-Foulkes estimate = -25.47504467 Ry
estimated scf accuracy < 0.00018521 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.85E-06, avg # of iterations = 1.0
total cpu time spent up to now is 37.9 secs
total energy = -25.47495948 Ry
Harris-Foulkes estimate = -25.47499506 Ry
estimated scf accuracy < 0.00006435 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.43E-07, avg # of iterations = 2.1
total cpu time spent up to now is 38.3 secs
total energy = -25.47497529 Ry
Harris-Foulkes estimate = -25.47497578 Ry
estimated scf accuracy < 0.00000220 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.20E-08, avg # of iterations = 1.2
total cpu time spent up to now is 38.7 secs
total energy = -25.47497474 Ry
Harris-Foulkes estimate = -25.47497539 Ry
estimated scf accuracy < 0.00000110 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.10E-08, avg # of iterations = 2.0
total cpu time spent up to now is 39.2 secs
total energy = -25.47497492 Ry
Harris-Foulkes estimate = -25.47497501 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 8 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.85E-09, avg # of iterations = 1.0
total cpu time spent up to now is 39.5 secs
End of self-consistent calculation
k = 0.1100 0.0639 0.0453 ( 531 PWs) bands (ev):
-7.4188 -0.3021 4.7576 4.9584 4.9584 9.1141 9.1141 9.2634
13.1892
k = 0.1038 0.0603 0.3339 ( 522 PWs) bands (ev):
-6.4727 -2.1880 3.0329 5.3773 6.6085 6.7857 7.0341 9.7885
13.0565
k = 0.1225 0.0712-0.5319 ( 520 PWs) bands (ev):
-5.0445 -4.0563 3.4288 4.3587 4.8795 7.6418 7.8725 8.0534
13.5314
k = 0.1162 0.0675-0.2433 ( 525 PWs) bands (ev):
-6.8928 -1.1907 3.9128 4.1878 5.5425 7.1044 9.3812 9.4693
11.5489
k = 0.1038 0.3351-0.0537 ( 522 PWs) bands (ev):
-6.4727 -2.1880 3.0329 5.3773 6.6085 6.7857 7.0341 9.7885
13.0565
k = 0.0976 0.3314 0.2349 ( 519 PWs) bands (ev):
-6.1287 -2.2279 2.5773 3.5428 3.7134 9.7466 10.0725 10.3146
11.4705
k = 0.1162 0.3423-0.6309 ( 510 PWs) bands (ev):
-4.7045 -3.5735 1.2948 1.9638 4.9017 8.1504 11.0284 11.8719
12.2044
k = 0.1100 0.3387-0.3423 ( 521 PWs) bands (ev):
-5.5023 -3.1236 2.3834 3.4258 4.9236 7.1851 9.1425 10.7090
12.4580
k = 0.1225-0.4783 0.2433 ( 520 PWs) bands (ev):
-5.0445 -4.0563 3.4288 4.3587 4.8795 7.6418 7.8725 8.0534
13.5314
k = 0.1162-0.4820 0.5319 ( 510 PWs) bands (ev):
-4.7045 -3.5735 1.2948 1.9638 4.9017 8.1504 11.0284 11.8719
12.2044
k = 0.1349-0.4711-0.3339 ( 510 PWs) bands (ev):
-5.0865 -2.7950 0.8337 2.8344 3.0589 9.3280 10.7361 11.6002
12.2990
k = 0.1287-0.4747-0.0453 ( 521 PWs) bands (ev):
-5.5023 -3.1236 2.3834 3.4258 4.9236 7.1851 9.1425 10.7090
12.4580
k = 0.1162-0.2072 0.1443 ( 525 PWs) bands (ev):
-6.8928 -1.1907 3.9128 4.1878 5.5425 7.1044 9.3812 9.4693
11.5489
k = 0.1100-0.2108 0.4329 ( 521 PWs) bands (ev):
-5.5023 -3.1236 2.3834 3.4258 4.9236 7.1851 9.1425 10.7090
12.4580
k = 0.1287-0.2000-0.4329 ( 521 PWs) bands (ev):
-5.5023 -3.1236 2.3834 3.4258 4.9236 7.1851 9.1425 10.7090
12.4580
k = 0.1225-0.2036-0.1443 ( 525 PWs) bands (ev):
-6.8928 -1.1907 3.9128 4.1878 5.5425 7.1044 9.3812 9.4693
11.5489
k = 0.3425-0.0757-0.0537 ( 522 PWs) bands (ev):
-6.4727 -2.1880 3.0329 5.3774 6.6085 6.7857 7.0341 9.7885
13.0565
k = 0.3363-0.0794 0.2349 ( 519 PWs) bands (ev):
-6.1287 -2.2279 2.5773 3.5428 3.7134 9.7466 10.0725 10.3147
11.4705
k = 0.3549-0.0685-0.6309 ( 510 PWs) bands (ev):
-4.7045 -3.5735 1.2948 1.9638 4.9017 8.1504 11.0284 11.8719
12.2044
k = 0.3487-0.0721-0.3423 ( 521 PWs) bands (ev):
-5.5023 -3.1236 2.3835 3.4258 4.9236 7.1851 9.1425 10.7090
12.4580
k = 0.3363 0.1954-0.1527 ( 519 PWs) bands (ev):
-6.1287 -2.2279 2.5773 3.5428 3.7134 9.7466 10.0725 10.3146
11.4705
k = 0.3300 0.1918 0.1359 ( 522 PWs) bands (ev):
-6.2152 -3.2366 5.3260 5.3260 6.0914 7.1017 7.1017 7.8600
14.1199
k = 0.3487 0.2026-0.7299 ( 520 PWs) bands (ev):
-5.1819 -3.7267 1.7244 4.1545 4.6311 8.3965 9.0155 11.5460
13.4039
k = 0.3425 0.1990-0.4413 ( 510 PWs) bands (ev):
-5.0865 -2.7950 0.8337 2.8344 3.0589 9.3280 10.7361 11.6002
12.2990
k = 0.3549-0.6180 0.1443 ( 510 PWs) bands (ev):
-4.7045 -3.5735 1.2948 1.9638 4.9017 8.1504 11.0284 11.8719
12.2044
k = 0.3487-0.6216 0.4329 ( 520 PWs) bands (ev):
-5.1819 -3.7266 1.7244 4.1545 4.6311 8.3965 9.0155 11.5460
13.4039
k = 0.3674-0.6108-0.4329 ( 520 PWs) bands (ev):
-5.1819 -3.7267 1.7244 4.1545 4.6311 8.3965 9.0155 11.5460
13.4039
k = 0.3612-0.6144-0.1443 ( 510 PWs) bands (ev):
-4.7045 -3.5735 1.2948 1.9638 4.9017 8.1504 11.0284 11.8719
12.2044
k = 0.3487-0.3469 0.0453 ( 521 PWs) bands (ev):
-5.5023 -3.1236 2.3835 3.4258 4.9236 7.1851 9.1425 10.7090
12.4580
k = 0.3425-0.3505 0.3339 ( 510 PWs) bands (ev):
-5.0865 -2.7949 0.8337 2.8344 3.0589 9.3280 10.7361 11.6002
12.2990
k = 0.3612-0.3396-0.5319 ( 510 PWs) bands (ev):
-4.7045 -3.5735 1.2948 1.9638 4.9017 8.1504 11.0284 11.8719
12.2044
k = 0.3549-0.3433-0.2433 ( 520 PWs) bands (ev):
-5.0445 -4.0563 3.4288 4.3587 4.8795 7.6418 7.8725 8.0534
13.5314
the Fermi energy is 6.7199 ev
! total energy = -25.47497493 Ry
Harris-Foulkes estimate = -25.47497493 Ry
estimated scf accuracy < 9.2E-09 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.04526508 0.02630194 0.01864330
atom 2 type 1 force = -0.04526508 -0.02630194 -0.01864330
Total force = 0.078591 Total SCF correction = 0.000080
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -90.65
-0.00067385 -0.00006727 -0.00004768 -99.13 -9.90 -7.01
-0.00006727 -0.00059716 -0.00002771 -9.90 -87.85 -4.08
-0.00004768 -0.00002771 -0.00057772 -7.01 -4.08 -84.99
Entering Dynamics; it = 10 time = 0.06534 pico-seconds
new lattice vectors (alat unit) :
1.084761303 0.045338521 0.032136805
0.576536162 0.919982576 0.032136947
0.576536163 0.335004878 0.857422241
new unit-cell volume = 279.6086 (a.u.)^3
new positions in cryst coord
As 0.261238123 0.261238301 0.261238167
As -0.261238123 -0.261238301 -0.261238167
new positions in cart coord (alat unit)
As 0.584607584 0.339694895 0.240782175
As -0.584607584 -0.339694895 -0.240782175
Ekin = 0.03357371 Ry T = 1025.5 K Etot = -25.44140122
new unit-cell volume = 279.60860 a.u.^3 ( 41.43372 Ang^3 )
density = 6.00353 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
1.084761303 0.045338521 0.032136805
0.576536162 0.919982576 0.032136947
0.576536163 0.335004878 0.857422241
ATOMIC_POSITIONS (crystal)
As 0.261238123 0.261238301 0.261238167
As -0.261238123 -0.261238301 -0.261238167
Maximum number of iterations reached, stopping
Writing output data file pwscf.save
init_run : 0.33s CPU 0.34s WALL ( 1 calls)
electrons : 34.34s CPU 34.65s WALL ( 10 calls)
update_pot : 1.52s CPU 1.53s WALL ( 9 calls)
forces : 0.76s CPU 0.76s WALL ( 10 calls)
stress : 1.92s CPU 1.94s WALL ( 10 calls)
Called by init_run:
wfcinit : 0.14s CPU 0.15s WALL ( 1 calls)
potinit : 0.06s CPU 0.05s WALL ( 1 calls)
Called by electrons:
c_bands : 29.47s CPU 29.69s WALL ( 67 calls)
sum_band : 4.65s CPU 4.67s WALL ( 67 calls)
v_of_rho : 0.18s CPU 0.17s WALL ( 76 calls)
mix_rho : 0.04s CPU 0.06s WALL ( 67 calls)
Called by c_bands:
init_us_2 : 0.64s CPU 0.64s WALL ( 4960 calls)
cegterg : 28.97s CPU 29.19s WALL ( 2144 calls)
Called by sum_band:
Called by *egterg:
h_psi : 23.88s CPU 23.99s WALL ( 6962 calls)
g_psi : 0.19s CPU 0.19s WALL ( 4786 calls)
cdiaghg : 1.25s CPU 1.32s WALL ( 6610 calls)
Called by h_psi:
h_psi:pot : 23.78s CPU 23.90s WALL ( 6962 calls)
h_psi:calbec : 0.50s CPU 0.51s WALL ( 6962 calls)
vloc_psi : 22.92s CPU 22.95s WALL ( 6962 calls)
add_vuspsi : 0.36s CPU 0.42s WALL ( 6962 calls)
General routines
calbec : 0.64s CPU 0.64s WALL ( 8562 calls)
fft : 0.11s CPU 0.11s WALL ( 355 calls)
fftw : 24.72s CPU 24.78s WALL ( 125632 calls)
PWSCF : 39.58s CPU 39.94s WALL
This run was terminated on: 10:17:17 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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