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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:18:50
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-relax2.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 = 0
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 245.3705 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 9
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
convergence threshold = 1.0E-07
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
nstep = 50
celldm(1)= 7.010336 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.580130 0.000000 0.814524 )
a(2) = ( -0.290065 0.502407 0.814524 )
a(3) = ( -0.290065 -0.502407 0.814524 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.149169 0.000000 0.409237 )
b(2) = ( -0.574584 0.995209 0.409237 )
b(3) = ( -0.574584 -0.995209 0.409237 )
PseudoPot. # 1 for As read from file:
/home/giannozz/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
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.0000001 0.0000000 0.7086605 )
2 As tau( 2) = ( -0.0000001 0.0000000 -0.7086605 )
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.1534638), wk = 0.0625000
k( 2) = ( -0.1436461 -0.2488023 0.2557731), wk = 0.1875000
k( 3) = ( 0.2872922 0.4976046 -0.0511547), wk = 0.1875000
k( 4) = ( 0.1436461 0.2488023 0.0511546), wk = 0.1875000
k( 5) = ( -0.2872922 0.0000000 0.3580823), wk = 0.1875000
k( 6) = ( 0.1436461 0.7464070 0.0511546), wk = 0.3750000
k( 7) = ( 0.0000000 0.4976046 0.1534638), wk = 0.3750000
k( 8) = ( 0.5745844 0.0000000 -0.2557731), wk = 0.1875000
k( 9) = ( 0.0000000 0.0000000 0.4603915), wk = 0.0625000
k( 10) = ( 0.4309383 0.7464070 0.1534638), wk = 0.1875000
Dense grid: 4159 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 4.31 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 0.2 secs
per-process dynamical memory: 3.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.54E-04, avg # of iterations = 1.5
total cpu time spent up to now is 0.6 secs
total energy = -25.43995304 Ry
Harris-Foulkes estimate = -25.44370905 Ry
estimated scf accuracy < 0.01555592 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.56E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
total energy = -25.44007840 Ry
Harris-Foulkes estimate = -25.44026102 Ry
estimated scf accuracy < 0.00088841 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.88E-06, avg # of iterations = 2.3
total cpu time spent up to now is 0.8 secs
total energy = -25.44011434 Ry
Harris-Foulkes estimate = -25.44011580 Ry
estimated scf accuracy < 0.00000523 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.23E-08, avg # of iterations = 3.1
total cpu time spent up to now is 1.0 secs
total energy = -25.44012214 Ry
Harris-Foulkes estimate = -25.44012246 Ry
estimated scf accuracy < 0.00000069 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.94E-09, avg # of iterations = 1.4
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1535 ( 531 PWs) bands (ev):
-6.9960 4.5196 5.9667 5.9667 8.4360 11.0403 11.7601 11.7601
16.5645
k =-0.1436-0.2488 0.2558 ( 522 PWs) bands (ev):
-5.9250 0.3917 5.3512 5.6501 9.2996 10.5303 11.7005 13.5632
15.7167
k = 0.2873 0.4976-0.0512 ( 520 PWs) bands (ev):
-4.3490 -2.4704 4.7883 6.1554 7.8796 10.8149 12.5849 13.8261
17.7262
k = 0.1436 0.2488 0.0512 ( 525 PWs) bands (ev):
-6.3695 1.3043 4.9860 7.1720 8.5435 10.8049 12.4702 13.9612
15.3511
k =-0.2873 0.0000 0.3581 ( 519 PWs) bands (ev):
-5.5427 1.1264 3.5658 4.2978 7.5159 10.4217 13.7076 13.7746
16.9045
k = 0.1436 0.7464 0.0512 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3270 4.2466 8.0539 11.6204 13.3234 15.7202
17.3489
k = 0.0000 0.4976 0.1535 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304
16.0962
k = 0.5746 0.0000-0.2558 ( 510 PWs) bands (ev):
-4.0542 -1.5061 3.7084 3.7296 6.0243 10.0593 15.9112 17.7151
18.4776
k = 0.0000 0.0000 0.4604 ( 522 PWs) bands (ev):
-5.8586 0.8361 5.8840 5.8840 7.4114 10.0627 10.0627 12.1191
17.3944
k = 0.4309 0.7464 0.1535 ( 520 PWs) bands (ev):
-4.8492 -0.0498 2.4338 4.7831 7.5088 11.6828 12.0642 14.4760
17.7700
the Fermi energy is 10.0033 ev
! total energy = -25.44012222 Ry
Harris-Foulkes estimate = -25.44012223 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 -0.12659777
atom 2 type 1 force = 0.00000000 0.00000000 0.12659777
Total force = 0.179036 Total SCF correction = 0.000024
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 217.52
0.00172374 0.00000000 -0.00000000 253.57 0.00 -0.00
0.00000000 0.00172374 0.00000000 0.00 253.57 0.00
-0.00000000 0.00000000 0.00098853 -0.00 0.00 145.42
Wentzcovitch Damped Cell Dynamics Minimization:
convergence thresholds EPSE = 1.00E-04 EPSF = 1.00E-03
Entering Dynamics; it = 1 time = 0.00000 pico-seconds
new lattice vectors (alat unit) :
0.570817823 0.000000000 0.795712276
-0.285408728 0.494342690 0.795712278
-0.285408728 -0.494342690 0.795712278
new unit-cell volume = 232.0702 (a.u.)^3
new positions in cryst coord
As 0.288386168 0.288386167 0.288386167
As -0.288386168 -0.288386167 -0.288386167
new positions in cart coord (alat unit)
As 0.000000107 0.000000000 0.688417242
As -0.000000107 0.000000000 -0.688417242
Ekin = 0.00000000 Ry T = 0.0 K Etot = -24.60612481
new unit-cell volume = 232.07022 a.u.^3 ( 34.38926 Ang^3 )
density = 7.23333 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.570817823 0.000000000 0.795712276
-0.285408728 0.494342690 0.795712278
-0.285408728 -0.494342690 0.795712278
ATOMIC_POSITIONS (crystal)
As 0.288386168 0.288386167 0.288386167
As -0.288386168 -0.288386167 -0.288386167
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.42691, renormalised to 10.00000
total cpu time spent up to now is 1.7 secs
per-process dynamical memory: 3.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
total cpu time spent up to now is 2.0 secs
total energy = -25.42251891 Ry
Harris-Foulkes estimate = -25.06269548 Ry
estimated scf accuracy < 0.00179419 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.79E-05, avg # of iterations = 3.1
total cpu time spent up to now is 2.2 secs
total energy = -25.42512981 Ry
Harris-Foulkes estimate = -25.42560360 Ry
estimated scf accuracy < 0.00109843 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.10E-05, avg # of iterations = 1.0
total cpu time spent up to now is 2.3 secs
total energy = -25.42510347 Ry
Harris-Foulkes estimate = -25.42518774 Ry
estimated scf accuracy < 0.00020008 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.00E-06, avg # of iterations = 1.0
total cpu time spent up to now is 2.4 secs
total energy = -25.42509497 Ry
Harris-Foulkes estimate = -25.42511645 Ry
estimated scf accuracy < 0.00003626 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.63E-07, avg # of iterations = 3.0
total cpu time spent up to now is 2.6 secs
total energy = -25.42510806 Ry
Harris-Foulkes estimate = -25.42510827 Ry
estimated scf accuracy < 0.00000106 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.06E-08, avg # of iterations = 1.1
total cpu time spent up to now is 2.7 secs
total energy = -25.42510778 Ry
Harris-Foulkes estimate = -25.42510808 Ry
estimated scf accuracy < 0.00000055 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.49E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1571 ( 531 PWs) bands (ev):
-6.6362 5.5053 6.7247 6.7247 9.4284 12.0072 12.6618 12.6618
17.2969
k =-0.1460-0.2529 0.2618 ( 522 PWs) bands (ev):
-5.4982 1.0575 6.0202 6.4486 10.2527 11.4591 12.4142 14.5987
16.6365
k = 0.2920 0.5057-0.0524 ( 520 PWs) bands (ev):
-3.8388 -1.9396 5.5141 6.8119 8.6766 11.8382 13.2939 14.7676
18.8229
k = 0.1460 0.2529 0.0524 ( 525 PWs) bands (ev):
-5.9918 2.1078 5.6819 8.0027 9.2885 11.8006 13.4880 14.9501
16.2973
k =-0.2920 0.0000 0.3665 ( 519 PWs) bands (ev):
-5.0655 1.9296 4.1045 4.9089 8.1218 11.2893 14.7604 14.8740
17.7932
k = 0.1460 0.7586 0.0524 ( 510 PWs) bands (ev):
-3.2392 -1.1978 2.7938 4.7676 8.8006 12.5747 14.1899 16.8468
18.4536
k = 0.0000 0.5057 0.1571 ( 521 PWs) bands (ev):
-4.2437 -0.8137 3.5838 7.2970 8.5969 13.2110 14.1762 14.3181
17.0482
k = 0.5840 0.0000-0.2618 ( 510 PWs) bands (ev):
-3.4959 -0.8306 4.2046 4.2949 6.6035 10.8966 16.9763 18.8839
19.6708
k = 0.0000 0.0000 0.4713 ( 522 PWs) bands (ev):
-5.3526 1.3108 6.6337 6.6337 8.4952 10.7707 10.7707 12.9974
18.4444
k = 0.4380 0.7586 0.1571 ( 520 PWs) bands (ev):
-4.2572 0.5261 2.8789 5.4510 8.2022 12.7724 12.8745 15.6037
18.6690
the Fermi energy is 10.7136 ev
! total energy = -25.42510785 Ry
Harris-Foulkes estimate = -25.42510785 Ry
estimated scf accuracy < 4.2E-10 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 -0.00000000 -0.13714908
atom 2 type 1 force = 0.00000000 0.00000000 0.13714908
Total force = 0.193958 Total SCF correction = 0.000004
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 299.79
0.00234211 0.00000000 -0.00000000 344.54 0.00 -0.00
0.00000000 0.00234211 0.00000000 0.00 344.54 0.00
-0.00000000 0.00000000 0.00142963 -0.00 0.00 210.31
Entering Dynamics; it = 2 time = 0.00726 pico-seconds
new lattice vectors (alat unit) :
0.551671050 0.000000000 0.751639015
-0.275835358 0.477761098 0.751639025
-0.275835358 -0.477761098 0.751639025
new unit-cell volume = 204.7566 (a.u.)^3
new positions in cryst coord
As 0.283819529 0.283819525 0.283819525
As -0.283819529 -0.283819525 -0.283819525
new positions in cart coord (alat unit)
As 0.000000097 0.000000000 0.639989493
As -0.000000097 0.000000000 -0.639989493
Ekin = 0.03043213 Ry T = 1067.7 K Etot = -24.60588496
new unit-cell volume = 204.75665 a.u.^3 ( 30.34180 Ang^3 )
density = 8.19822 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.551671050 0.000000000 0.751639015
-0.275835358 0.477761098 0.751639025
-0.275835358 -0.477761098 0.751639025
ATOMIC_POSITIONS (crystal)
As 0.283819529 0.283819525 0.283819525
As -0.283819529 -0.283819525 -0.283819525
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 8.66610, renormalised to 10.00000
total cpu time spent up to now is 3.2 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.3
total cpu time spent up to now is 3.5 secs
total energy = -25.36409080 Ry
Harris-Foulkes estimate = -24.44606117 Ry
estimated scf accuracy < 0.00992657 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.93E-05, avg # of iterations = 2.9
total cpu time spent up to now is 3.7 secs
total energy = -25.37482527 Ry
Harris-Foulkes estimate = -25.37664034 Ry
estimated scf accuracy < 0.00396951 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.97E-05, avg # of iterations = 1.0
total cpu time spent up to now is 3.9 secs
total energy = -25.37481341 Ry
Harris-Foulkes estimate = -25.37508289 Ry
estimated scf accuracy < 0.00054793 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.48E-06, avg # of iterations = 1.8
total cpu time spent up to now is 4.0 secs
total energy = -25.37485625 Ry
Harris-Foulkes estimate = -25.37487313 Ry
estimated scf accuracy < 0.00003007 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.01E-07, avg # of iterations = 2.9
total cpu time spent up to now is 4.2 secs
total energy = -25.37487639 Ry
Harris-Foulkes estimate = -25.37487682 Ry
estimated scf accuracy < 0.00000244 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.44E-08, avg # of iterations = 1.1
total cpu time spent up to now is 4.3 secs
total energy = -25.37487563 Ry
Harris-Foulkes estimate = -25.37487641 Ry
estimated scf accuracy < 0.00000142 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.42E-08, avg # of iterations = 1.9
total cpu time spent up to now is 4.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1663 ( 531 PWs) bands (ev):
-5.7521 7.8337 8.5868 8.5868 11.9288 14.4502 14.8759 14.8759
18.9891
k =-0.1511-0.2616 0.2772 ( 522 PWs) bands (ev):
-4.4519 2.6123 7.7419 8.4914 12.4618 13.8089 14.0228 17.0351
18.9845
k = 0.3021 0.5233-0.0554 ( 520 PWs) bands (ev):
-2.6091 -0.6674 7.3475 8.4666 10.5623 14.3993 14.9541 17.1995
21.5210
k = 0.1511 0.2616 0.0554 ( 525 PWs) bands (ev):
-5.0747 4.0436 7.3981 9.9345 11.2208 14.2878 15.9992 17.3215
18.6785
k =-0.3021 0.0000 0.3880 ( 519 PWs) bands (ev):
-3.8809 3.8726 5.5015 6.3824 9.5204 13.3530 17.1250 17.6971
19.8894
k = 0.1511 0.7849 0.0554 ( 510 PWs) bands (ev):
-1.7311 0.2575 3.9257 6.0695 10.6630 14.7796 16.2290 19.6611
21.1950
k = 0.0000 0.5233 0.1663 ( 521 PWs) bands (ev):
-3.1143 0.7703 5.0752 8.7028 10.7185 15.3242 16.4731 16.9499
19.3900
k = 0.6042 0.0000-0.2772 ( 510 PWs) bands (ev):
-2.1291 0.8631 5.3188 5.7175 8.0225 12.9694 19.5360 21.5425
22.6478
k = 0.0000 0.0000 0.4989 ( 522 PWs) bands (ev):
-4.0635 2.4507 8.4748 8.4748 11.0475 12.4211 12.4211 15.0027
21.1259
k = 0.4532 0.7849 0.1663 ( 520 PWs) bands (ev):
-2.7177 1.7924 4.0294 7.0848 9.8128 14.7736 15.3921 18.3782
20.8064
the Fermi energy is 12.4553 ev
! total energy = -25.37487581 Ry
Harris-Foulkes estimate = -25.37487581 Ry
estimated scf accuracy < 6.2E-10 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.15968889
atom 2 type 1 force = 0.00000000 0.00000000 0.15968889
Total force = 0.225834 Total SCF correction = 0.000010
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 521.23
0.00397352 0.00000000 -0.00000000 584.53 0.00 -0.00
-0.00000000 0.00397352 0.00000000 -0.00 584.53 0.00
-0.00000000 0.00000000 0.00268271 -0.00 0.00 394.64
Entering Dynamics; it = 3 time = 0.01452 pico-seconds
new lattice vectors (alat unit) :
0.557922242 0.000000000 0.696904761
-0.278960964 0.483174788 0.696904788
-0.278960964 -0.483174788 0.696904788
new unit-cell volume = 194.1731 (a.u.)^3
new positions in cryst coord
As 0.275031810 0.275031803 0.275031803
As -0.275031810 -0.275031803 -0.275031803
new positions in cart coord (alat unit)
As 0.000000090 -0.000000000 0.575012938
As -0.000000090 0.000000000 -0.575012938
Ekin = 0.07434736 Ry T = 1838.2 K Etot = -24.60457464
new unit-cell volume = 194.17312 a.u.^3 ( 28.77349 Ang^3 )
density = 8.64507 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.557922242 0.000000000 0.696904761
-0.278960964 0.483174788 0.696904788
-0.278960964 -0.483174788 0.696904788
ATOMIC_POSITIONS (crystal)
As 0.275031810 0.275031803 0.275031803
As -0.275031810 -0.275031803 -0.275031803
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.45497, renormalised to 10.00000
total cpu time spent up to now is 4.8 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.3
total cpu time spent up to now is 5.2 secs
total energy = -25.37635602 Ry
Harris-Foulkes estimate = -24.96965185 Ry
estimated scf accuracy < 0.00119043 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.19E-05, avg # of iterations = 2.6
total cpu time spent up to now is 5.4 secs
total energy = -25.37727046 Ry
Harris-Foulkes estimate = -25.37745384 Ry
estimated scf accuracy < 0.00043018 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.30E-06, avg # of iterations = 1.0
total cpu time spent up to now is 5.5 secs
total energy = -25.37726202 Ry
Harris-Foulkes estimate = -25.37729302 Ry
estimated scf accuracy < 0.00006046 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.05E-07, avg # of iterations = 2.2
total cpu time spent up to now is 5.6 secs
total energy = -25.37727252 Ry
Harris-Foulkes estimate = -25.37727434 Ry
estimated scf accuracy < 0.00000362 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.62E-08, avg # of iterations = 1.3
total cpu time spent up to now is 5.8 secs
total energy = -25.37727270 Ry
Harris-Foulkes estimate = -25.37727282 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.04E-09, avg # of iterations = 2.9
total cpu time spent up to now is 5.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1794 ( 531 PWs) bands (ev):
-5.0853 9.1217 9.3993 9.3993 12.9832 16.0292 16.1461 16.1461
19.0560
k =-0.1494-0.2587 0.2989 ( 522 PWs) bands (ev):
-3.6669 3.1355 9.4105 10.0630 13.1269 13.8912 14.7038 17.9083
19.2387
k = 0.2987 0.5174-0.0598 ( 520 PWs) bands (ev):
-1.8905 0.0326 8.6120 9.8052 11.1187 15.2829 16.0062 19.1708
22.8104
k = 0.1494 0.2587 0.0598 ( 525 PWs) bands (ev):
-4.4721 5.0339 8.2520 10.6361 12.5098 16.3548 17.0666 18.4957
20.0397
k =-0.2987 0.0000 0.4185 ( 519 PWs) bands (ev):
-2.8981 4.8664 6.6617 6.8556 9.6824 14.6638 17.9194 18.3698
19.7814
k = 0.1494 0.7761 0.0598 ( 510 PWs) bands (ev):
-0.5112 0.8923 4.4668 6.9922 11.6114 15.1285 17.1060 21.3695
22.2617
k = 0.0000 0.5174 0.1794 ( 521 PWs) bands (ev):
-2.4438 1.5768 6.2759 9.1443 12.3621 16.0874 18.0383 18.2197
20.1848
k = 0.5975 0.0000-0.2989 ( 510 PWs) bands (ev):
-1.2505 2.3615 5.4550 6.2490 8.4988 14.8781 20.4966 21.9122
23.5508
k = 0.0000-0.0000 0.5381 ( 522 PWs) bands (ev):
-2.7665 3.2077 9.2870 9.2870 11.6207 12.5640 12.5640 14.7909
22.8680
k = 0.4481 0.7761 0.1794 ( 520 PWs) bands (ev):
-1.0542 2.0706 4.7416 7.8235 9.8855 14.9307 16.0220 19.6201
21.8487
the Fermi energy is 13.1129 ev
! total energy = -25.37727276 Ry
Harris-Foulkes estimate = -25.37727278 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.09622820
atom 2 type 1 force = 0.00000000 0.00000000 0.09622820
Total force = 0.136087 Total SCF correction = 0.000088
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 558.35
0.00376446 -0.00000000 -0.00000000 553.77 -0.00 -0.00
-0.00000000 0.00376446 -0.00000000 -0.00 553.77 -0.00
-0.00000000 -0.00000000 0.00385784 -0.00 -0.00 567.51
Entering Dynamics; it = 4 time = 0.02178 pico-seconds
new lattice vectors (alat unit) :
0.564949004 0.000000000 0.730143077
-0.282474354 0.489260142 0.730143112
-0.282474354 -0.489260142 0.730143112
new unit-cell volume = 208.5906 (a.u.)^3
new positions in cryst coord
As 0.262508269 0.262508260 0.262508260
As -0.262508269 -0.262508260 -0.262508260
new positions in cart coord (alat unit)
As 0.000000083 -0.000000000 0.575005790
As -0.000000083 0.000000000 -0.575005790
Ekin = 0.10396595 Ry T = 2441.4 K Etot = -24.61332569
new unit-cell volume = 208.59063 a.u.^3 ( 30.90994 Ang^3 )
density = 8.04753 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.564949004 0.000000000 0.730143077
-0.282474354 0.489260142 0.730143112
-0.282474354 -0.489260142 0.730143112
ATOMIC_POSITIONS (crystal)
As 0.262508269 0.262508260 0.262508260
As -0.262508269 -0.262508260 -0.262508260
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.69116, renormalised to 10.00000
total cpu time spent up to now is 6.4 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 8.5
total cpu time spent up to now is 6.7 secs
total energy = -25.43947909 Ry
Harris-Foulkes estimate = -25.95110354 Ry
estimated scf accuracy < 0.00169024 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.69E-05, avg # of iterations = 2.9
total cpu time spent up to now is 6.9 secs
total energy = -25.44104340 Ry
Harris-Foulkes estimate = -25.44125354 Ry
estimated scf accuracy < 0.00052918 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.29E-06, avg # of iterations = 1.0
total cpu time spent up to now is 7.0 secs
total energy = -25.44103738 Ry
Harris-Foulkes estimate = -25.44107117 Ry
estimated scf accuracy < 0.00007798 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.80E-07, avg # of iterations = 2.1
total cpu time spent up to now is 7.2 secs
total energy = -25.44104668 Ry
Harris-Foulkes estimate = -25.44104692 Ry
estimated scf accuracy < 0.00000065 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.51E-09, avg # of iterations = 2.7
total cpu time spent up to now is 7.3 secs
total energy = -25.44104718 Ry
Harris-Foulkes estimate = -25.44104729 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.06E-09, avg # of iterations = 2.1
total cpu time spent up to now is 7.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1712 ( 531 PWs) bands (ev):
-5.3964 7.1786 8.8207 8.8207 11.3672 15.2418 15.2419 15.3242
17.5418
k =-0.1475-0.2555 0.2853 ( 522 PWs) bands (ev):
-4.0360 2.3472 8.0024 9.9164 11.8784 11.9249 13.2232 17.3388
18.1939
k = 0.2950 0.5110-0.0571 ( 520 PWs) bands (ev):
-2.2300 -0.6489 8.2187 8.6343 9.7454 13.3450 14.6560 16.6039
21.9442
k = 0.1475 0.2555 0.0571 ( 525 PWs) bands (ev):
-4.7882 4.1498 7.7366 9.2808 11.2218 14.5614 15.9192 16.5758
17.7303
k =-0.2950-0.0000 0.3995 ( 519 PWs) bands (ev):
-3.3248 3.4960 6.1759 6.4418 8.0637 14.3237 16.7203 17.1116
17.6522
k = 0.1475 0.7665 0.0571 ( 510 PWs) bands (ev):
-1.0183 0.2429 3.9126 5.8016 10.2888 13.9945 16.2375 19.8681
20.0872
k = 0.0000 0.5110 0.1712 ( 521 PWs) bands (ev):
-2.8318 0.9061 5.8090 7.7148 11.1288 14.0121 16.5949 17.1006
18.2610
k = 0.5900 0.0000-0.2853 ( 510 PWs) bands (ev):
-1.7757 2.0161 3.9183 5.8560 7.2753 14.1796 18.5886 19.3429
21.6749
k = 0.0000-0.0000 0.5136 ( 522 PWs) bands (ev):
-3.1781 1.6312 8.9877 8.9877 11.2057 11.3993 11.3993 13.1514
21.3720
k = 0.4425 0.7665 0.1712 ( 520 PWs) bands (ev):
-1.3686 0.4989 4.3931 7.4239 8.8240 13.6713 15.1519 18.4072
20.3389
the Fermi energy is 11.8653 ev
! total energy = -25.44104720 Ry
Harris-Foulkes estimate = -25.44104722 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.02044828
atom 2 type 1 force = 0.00000000 0.00000000 0.02044828
Total force = 0.028918 Total SCF correction = 0.000106
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 325.27
0.00204483 0.00000000 -0.00000000 300.81 0.00 -0.00
-0.00000000 0.00204483 0.00000000 -0.00 300.81 0.00
-0.00000000 0.00000000 0.00254382 -0.00 0.00 374.21
Entering Dynamics; it = 5 time = 0.02904 pico-seconds
new lattice vectors (alat unit) :
0.560390988 0.000000000 0.734537466
-0.280195343 0.485312785 0.734537501
-0.280195343 -0.485312785 0.734537501
new unit-cell volume = 206.4736 (a.u.)^3
new positions in cryst coord
As 0.249599085 0.249599092 0.249599092
As -0.249599085 -0.249599092 -0.249599092
new positions in cart coord (alat unit)
As 0.000000072 -0.000000000 0.550019666
As -0.000000072 0.000000000 -0.550019666
Ekin = 0.12667617 Ry T = 2942.2 K Etot = -24.60538577
new unit-cell volume = 206.47362 a.u.^3 ( 30.59623 Ang^3 )
density = 8.13004 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.560390988 0.000000000 0.734537466
-0.280195343 0.485312785 0.734537501
-0.280195343 -0.485312785 0.734537501
ATOMIC_POSITIONS (crystal)
As 0.249599085 0.249599092 0.249599092
As -0.249599085 -0.249599092 -0.249599092
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.89747, renormalised to 10.00000
total cpu time spent up to now is 7.9 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 8.0
total cpu time spent up to now is 8.3 secs
total energy = -25.44089309 Ry
Harris-Foulkes estimate = -25.36551760 Ry
estimated scf accuracy < 0.00214389 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.14E-05, avg # of iterations = 1.0
total cpu time spent up to now is 8.4 secs
total energy = -25.44092757 Ry
Harris-Foulkes estimate = -25.44095355 Ry
estimated scf accuracy < 0.00014660 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.47E-06, avg # of iterations = 1.0
total cpu time spent up to now is 8.5 secs
total energy = -25.44093218 Ry
Harris-Foulkes estimate = -25.44093244 Ry
estimated scf accuracy < 0.00000110 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.10E-08, avg # of iterations = 3.1
total cpu time spent up to now is 8.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1702 ( 531 PWs) bands (ev):
-5.2862 7.2183 9.1627 9.1627 11.5072 15.5958 15.5958 16.0294
17.5680
k =-0.1487-0.2576 0.2836 ( 522 PWs) bands (ev):
-3.9035 2.5234 8.0021 10.9810 11.1823 12.1298 13.5198 17.9542
17.9838
k = 0.2974 0.5151-0.0567 ( 520 PWs) bands (ev):
-2.0236 -0.5316 8.6082 8.6991 9.8307 13.2370 14.9719 16.4848
22.0434
k = 0.1487 0.2576 0.0567 ( 525 PWs) bands (ev):
-4.6634 4.4108 8.0488 9.3082 11.3775 14.6194 16.6022 16.8622
17.0345
k =-0.2974-0.0000 0.3971 ( 519 PWs) bands (ev):
-3.1794 3.5380 6.6153 6.7296 7.8243 14.8054 17.0245 17.5043
17.6402
k = 0.1487 0.7727 0.0567 ( 510 PWs) bands (ev):
-0.7767 0.3999 4.0340 5.7798 10.4411 14.2194 16.5249 20.0466
20.5226
k = 0.0000 0.5151 0.1702 ( 521 PWs) bands (ev):
-2.6694 1.1143 6.0966 7.6116 11.3804 13.8046 16.8634 17.5242
18.3130
k = 0.5948 0.0000-0.2836 ( 510 PWs) bands (ev):
-1.5945 2.5290 3.5903 6.1303 7.2824 14.4921 18.7182 19.2615
21.9625
k = 0.0000-0.0000 0.5105 ( 522 PWs) bands (ev):
-3.0064 1.4691 9.4445 9.4445 11.5032 11.5032 11.8451 13.2107
21.6660
k = 0.4461 0.7727 0.1702 ( 520 PWs) bands (ev):
-0.9277 0.1622 4.6222 7.7490 8.9776 13.8587 15.6740 18.7863
20.7189
the Fermi energy is 11.5163 ev
! total energy = -25.44093299 Ry
Harris-Foulkes estimate = -25.44093301 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00123306
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00123306
Total force = 0.001744 Total SCF correction = 0.000128
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 312.45
0.00189638 -0.00000000 -0.00000000 278.97 -0.00 -0.00
-0.00000000 0.00189638 0.00000000 -0.00 278.97 0.00
-0.00000000 0.00000000 0.00257925 -0.00 0.00 379.42
Entering Dynamics; it = 6 time = 0.03630 pico-seconds
new lattice vectors (alat unit) :
0.546101824 0.000000000 0.743593724
-0.273050758 0.472938000 0.743593755
-0.273050758 -0.472938000 0.743593755
new unit-cell volume = 198.4958 (a.u.)^3
new positions in cryst coord
As 0.249837169 0.249837176 0.249837176
As -0.249837169 -0.249837176 -0.249837176
new positions in cart coord (alat unit)
As 0.000000073 -0.000000000 0.557332079
As -0.000000073 0.000000000 -0.557332079
Ekin = 0.12161361 Ry T = 3207.1 K Etot = -24.61752970
new unit-cell volume = 198.49578 a.u.^3 ( 29.41404 Ang^3 )
density = 8.45680 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.546101824 0.000000000 0.743593724
-0.273050758 0.472938000 0.743593755
-0.273050758 -0.472938000 0.743593755
ATOMIC_POSITIONS (crystal)
As 0.249837169 0.249837176 0.249837176
As -0.249837169 -0.249837176 -0.249837176
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.59810, renormalised to 10.00000
total cpu time spent up to now is 9.1 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.4
total cpu time spent up to now is 9.4 secs
total energy = -25.42385368 Ry
Harris-Foulkes estimate = -25.12212697 Ry
estimated scf accuracy < 0.00024045 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.40E-06, avg # of iterations = 3.2
total cpu time spent up to now is 9.6 secs
total energy = -25.42425661 Ry
Harris-Foulkes estimate = -25.42429047 Ry
estimated scf accuracy < 0.00009650 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.65E-07, avg # of iterations = 1.0
total cpu time spent up to now is 9.7 secs
total energy = -25.42424822 Ry
Harris-Foulkes estimate = -25.42425895 Ry
estimated scf accuracy < 0.00002150 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.15E-07, avg # of iterations = 2.0
total cpu time spent up to now is 9.8 secs
total energy = -25.42425076 Ry
Harris-Foulkes estimate = -25.42425082 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.24E-09, avg # of iterations = 2.7
total cpu time spent up to now is 10.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1681 ( 531 PWs) bands (ev):
-5.0749 7.7095 9.9734 9.9734 12.4245 16.3609 16.3609 17.0867
18.3674
k =-0.1526-0.2643 0.2802 ( 522 PWs) bands (ev):
-3.6507 3.1508 8.1474 11.7358 11.8246 12.9727 14.5725 18.5393
18.9233
k = 0.3052 0.5286-0.0560 ( 520 PWs) bands (ev):
-1.6113 -0.1231 8.9150 9.2315 10.5642 13.8438 15.7819 16.8563
22.1174
k = 0.1526 0.2643 0.0560 ( 525 PWs) bands (ev):
-4.3993 5.1406 8.7475 9.7723 11.8682 15.4649 17.1157 17.2120
17.8532
k =-0.3052 0.0000 0.3922 ( 519 PWs) bands (ev):
-2.9316 3.9806 7.1572 7.4397 8.3307 15.3061 18.0294 18.7236
19.0078
k = 0.1526 0.7929 0.0560 ( 510 PWs) bands (ev):
-0.3928 0.9427 4.4355 5.9991 11.0495 15.1749 17.2906 20.9157
21.7255
k = 0.0000 0.5286 0.1681 ( 521 PWs) bands (ev):
-2.3076 1.6802 6.5177 8.0130 11.8444 14.2293 17.6957 18.3678
19.3064
k = 0.6104-0.0000-0.2802 ( 510 PWs) bands (ev):
-1.1830 3.0634 3.8506 6.7840 7.7352 14.7764 19.5450 20.3416
23.1049
k = 0.0000-0.0000 0.5043 ( 522 PWs) bands (ev):
-2.8289 1.6408 10.2889 10.2889 12.3312 12.3312 13.0492 14.4185
22.4392
k = 0.4578 0.7929 0.1681 ( 520 PWs) bands (ev):
-0.6922 0.4676 5.0867 8.4450 9.8219 14.8138 17.0239 19.9812
21.1603
the Fermi energy is 12.3808 ev
! total energy = -25.42425082 Ry
Harris-Foulkes estimate = -25.42425082 Ry
estimated scf accuracy < 5.8E-09 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00059500
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00059500
Total force = 0.000841 Total SCF correction = 0.000004
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 394.28
0.00258680 -0.00000000 -0.00000000 380.53 -0.00 -0.00
-0.00000000 0.00258680 0.00000000 -0.00 380.53 0.00
-0.00000000 0.00000000 0.00286718 -0.00 0.00 421.78
Entering Dynamics; it = 7 time = 0.04356 pico-seconds
new lattice vectors (alat unit) :
0.523762304 0.000000000 0.739444796
-0.261881002 0.453591403 0.739444828
-0.261881002 -0.453591403 0.739444828
new unit-cell volume = 181.5693 (a.u.)^3
new positions in cryst coord
As 0.250081295 0.250081303 0.250081303
As -0.250081295 -0.250081303 -0.250081303
new positions in cart coord (alat unit)
As 0.000000071 0.000000000 0.554763963
As -0.000000071 -0.000000000 -0.554763963
Ekin = 0.01482589 Ry T = 2759.3 K Etot = -24.73475136
new unit-cell volume = 181.56935 a.u.^3 ( 26.90580 Ang^3 )
density = 9.24517 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.523762304 0.000000000 0.739444796
-0.261881002 0.453591403 0.739444828
-0.261881002 -0.453591403 0.739444828
ATOMIC_POSITIONS (crystal)
As 0.250081295 0.250081303 0.250081303
As -0.250081295 -0.250081303 -0.250081303
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.06781, renormalised to 10.00000
total cpu time spent up to now is 10.4 secs
per-process dynamical memory: 3.6 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 10.7 secs
total energy = -25.36345655 Ry
Harris-Foulkes estimate = -24.63671633 Ry
estimated scf accuracy < 0.00149567 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.50E-05, avg # of iterations = 3.3
total cpu time spent up to now is 10.9 secs
total energy = -25.36528768 Ry
Harris-Foulkes estimate = -25.36539796 Ry
estimated scf accuracy < 0.00030363 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.04E-06, avg # of iterations = 1.0
total cpu time spent up to now is 11.0 secs
total energy = -25.36527128 Ry
Harris-Foulkes estimate = -25.36529669 Ry
estimated scf accuracy < 0.00005319 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.32E-07, avg # of iterations = 2.0
total cpu time spent up to now is 11.2 secs
total energy = -25.36525930 Ry
Harris-Foulkes estimate = -25.36525961 Ry
estimated scf accuracy < 0.00000083 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.30E-09, avg # of iterations = 2.4
total cpu time spent up to now is 11.3 secs
total energy = -25.36527753 Ry
Harris-Foulkes estimate = -25.36527765 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 6 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 11.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1690 ( 531 PWs) bands (ev):
-4.5367 8.9917 11.6538 11.6538 14.8969 18.2007 18.2007 19.3522
19.6810
k =-0.1591-0.2756 0.2817 ( 522 PWs) bands (ev):
-3.0131 4.5143 8.9827 13.3296 13.4153 14.8042 16.8599 20.3012
20.9831
k = 0.3182 0.5512-0.0563 ( 520 PWs) bands (ev):
-0.7153 0.8355 9.8747 10.6172 12.1907 15.4109 17.7606 18.3498
23.2769
k = 0.1591 0.2756 0.0563 ( 525 PWs) bands (ev):
-3.7797 6.7306 10.2153 11.0631 13.2400 17.4483 18.2720 18.9231
19.8953
k =-0.3182 0.0000 0.3944 ( 519 PWs) bands (ev):
-2.2630 5.1594 8.3877 8.8420 9.7415 16.5575 20.2016 21.2203
21.8574
k = 0.1591 0.8267 0.0563 ( 510 PWs) bands (ev):
0.5716 2.1358 5.3618 6.8063 12.5736 17.2153 18.9747 22.9916
23.7660
k = 0.0000 0.5512 0.1690 ( 521 PWs) bands (ev):
-1.4933 2.9298 7.5615 9.1316 13.2001 15.6454 19.4327 20.5966
21.5841
k = 0.6364-0.0000-0.2817 ( 510 PWs) bands (ev):
-0.2149 4.3519 4.5941 8.0913 9.0036 15.8031 21.5770 22.7448
25.6590
k = 0.0000 0.0000 0.5071 ( 522 PWs) bands (ev):
-2.2378 2.4119 11.9695 11.9695 14.0561 14.0561 15.4576 16.7868
24.4883
k = 0.4773 0.8267 0.1690 ( 520 PWs) bands (ev):
0.0561 1.3657 6.1299 9.8658 11.5721 16.8142 19.7024 21.9540
23.2164
the Fermi energy is 14.3696 ev
! total energy = -25.36527755 Ry
Harris-Foulkes estimate = -25.36527756 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00044356
atom 2 type 1 force = 0.00000000 0.00000000 0.00044356
Total force = 0.000627 Total SCF correction = 0.000001
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 659.96
0.00451636 -0.00000000 -0.00000000 664.38 -0.00 -0.00
-0.00000000 0.00451636 0.00000000 -0.00 664.38 0.00
-0.00000000 0.00000000 0.00442628 -0.00 0.00 651.13
Entering Dynamics; it = 8 time = 0.05082 pico-seconds
new lattice vectors (alat unit) :
0.536640417 0.000000000 0.757278280
-0.268320064 0.464744179 0.757278319
-0.268320064 -0.464744179 0.757278319
new unit-cell volume = 195.2048 (a.u.)^3
new positions in cryst coord
As 0.250071440 0.250071448 0.250071448
As -0.250071440 -0.250071448 -0.250071448
new positions in cart coord (alat unit)
As 0.000000068 0.000000000 0.568121042
As -0.000000068 -0.000000000 -0.568121042
Ekin = 0.01401464 Ry T = 2435.4 K Etot = -24.73412114
new unit-cell volume = 195.20484 a.u.^3 ( 28.92637 Ang^3 )
density = 8.59938 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.536640417 0.000000000 0.757278280
-0.268320064 0.464744179 0.757278319
-0.268320064 -0.464744179 0.757278319
ATOMIC_POSITIONS (crystal)
As 0.250071440 0.250071448 0.250071448
As -0.250071440 -0.250071448 -0.250071448
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.69849, renormalised to 10.00000
total cpu time spent up to now is 11.9 secs
per-process dynamical memory: 3.6 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 12.2 secs
total energy = -25.41438783 Ry
Harris-Foulkes estimate = -25.95207086 Ry
estimated scf accuracy < 0.00034218 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.42E-06, avg # of iterations = 3.0
total cpu time spent up to now is 12.4 secs
total energy = -25.41543694 Ry
Harris-Foulkes estimate = -25.41553022 Ry
estimated scf accuracy < 0.00029414 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.94E-06, avg # of iterations = 1.0
total cpu time spent up to now is 12.5 secs
total energy = -25.41539413 Ry
Harris-Foulkes estimate = -25.41544183 Ry
estimated scf accuracy < 0.00009008 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.01E-07, avg # of iterations = 2.0
total cpu time spent up to now is 12.7 secs
total energy = -25.41540458 Ry
Harris-Foulkes estimate = -25.41540779 Ry
estimated scf accuracy < 0.00000599 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.99E-08, avg # of iterations = 2.0
total cpu time spent up to now is 12.8 secs
total energy = -25.41540527 Ry
Harris-Foulkes estimate = -25.41540553 Ry
estimated scf accuracy < 0.00000053 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.28E-09, avg # of iterations = 1.5
total cpu time spent up to now is 12.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1651 ( 531 PWs) bands (ev):
-4.9897 7.6625 10.4708 10.4708 12.9256 16.7191 16.7192 17.6770
18.4333
k =-0.1553-0.2690 0.2751 ( 522 PWs) bands (ev):
-3.5473 3.4729 8.0242 12.1337 12.1512 13.4304 15.0669 18.6045
19.5600
k = 0.3106 0.5379-0.0550 ( 520 PWs) bands (ev):
-1.3873 0.0680 8.8499 9.5747 10.9359 14.0808 16.1121 16.7107
21.7410
k = 0.1553 0.2690 0.0550 ( 525 PWs) bands (ev):
-4.2731 5.5183 9.1662 9.8511 12.0267 15.6573 17.0250 17.3948
18.1977
k =-0.3106 0.0000 0.3852 ( 519 PWs) bands (ev):
-2.8482 4.0271 7.4429 7.8964 8.5957 15.5332 18.5722 19.4201
19.7846
k = 0.1553 0.8069 0.0550 ( 510 PWs) bands (ev):
-0.2404 1.2293 4.6494 5.9967 11.2618 15.6648 17.7725 21.1139
22.2284
k = 0.0000 0.5379 0.1651 ( 521 PWs) bands (ev):
-2.1218 1.9797 6.7004 8.1471 11.8726 14.2445 18.0038 18.8865
19.7900
k = 0.6211-0.0000-0.2751 ( 510 PWs) bands (ev):
-0.9849 3.2585 3.9321 7.1984 7.9004 14.8193 19.8182 20.7930
23.4604
k = 0.0000 0.0000 0.4952 ( 522 PWs) bands (ev):
-2.8132 1.5512 10.8231 10.8231 12.8232 12.8232 13.8251 15.1760
22.6844
k = 0.4659 0.8069 0.1651 ( 520 PWs) bands (ev):
-0.6659 0.5115 5.3673 8.8738 10.3257 15.3507 17.8501 20.4457
21.3789
the Fermi energy is 12.8762 ev
! total energy = -25.41540532 Ry
Harris-Foulkes estimate = -25.41540532 Ry
estimated scf accuracy < 2.1E-09 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.00027752
atom 2 type 1 force = 0.00000000 0.00000000 0.00027752
Total force = 0.000392 Total SCF correction = 0.000001
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 435.67
0.00300170 -0.00000000 -0.00000000 441.57 -0.00 -0.00
-0.00000000 0.00300170 -0.00000000 -0.00 441.56 -0.00
-0.00000000 -0.00000000 0.00288142 -0.00 -0.00 423.87
Entering Dynamics; it = 9 time = 0.05808 pico-seconds
new lattice vectors (alat unit) :
0.533163686 0.000000000 0.752296355
-0.266581704 0.461733241 0.752296395
-0.266581704 -0.461733241 0.752296395
new unit-cell volume = 191.4161 (a.u.)^3
new positions in cryst coord
As 0.250056515 0.250056523 0.250056523
As -0.250056515 -0.250056523 -0.250056523
new positions in cart coord (alat unit)
As 0.000000065 0.000000000 0.564349847
As -0.000000065 -0.000000000 -0.564349847
Ekin = 0.00327526 Ry T = 2145.3 K Etot = -24.74864220
new unit-cell volume = 191.41607 a.u.^3 ( 28.36494 Ang^3 )
density = 8.76959 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.533163686 0.000000000 0.752296355
-0.266581704 0.461733241 0.752296395
-0.266581704 -0.461733241 0.752296395
ATOMIC_POSITIONS (crystal)
As 0.250056515 0.250056523 0.250056523
As -0.250056515 -0.250056523 -0.250056523
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.80207, renormalised to 10.00000
total cpu time spent up to now is 13.4 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.3
total cpu time spent up to now is 13.6 secs
total energy = -25.40343408 Ry
Harris-Foulkes estimate = -25.25152675 Ry
estimated scf accuracy < 0.00004858 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.86E-07, avg # of iterations = 3.0
total cpu time spent up to now is 13.8 secs
total energy = -25.40352164 Ry
Harris-Foulkes estimate = -25.40352814 Ry
estimated scf accuracy < 0.00001842 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.84E-07, avg # of iterations = 1.0
total cpu time spent up to now is 13.9 secs
total energy = -25.40351992 Ry
Harris-Foulkes estimate = -25.40352206 Ry
estimated scf accuracy < 0.00000420 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.20E-08, avg # of iterations = 2.0
total cpu time spent up to now is 14.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1662 ( 531 PWs) bands (ev):
-4.8699 8.0229 10.7809 10.7809 13.4362 17.1118 17.1118 18.1189
18.7630
k =-0.1563-0.2707 0.2769 ( 522 PWs) bands (ev):
-3.4056 3.7501 8.2791 12.4585 12.4749 13.7930 15.5410 19.0560
19.9307
k = 0.3126 0.5414-0.0554 ( 520 PWs) bands (ev):
-1.2091 0.2722 9.1223 9.8491 11.2669 14.4330 16.5489 17.1488
22.1510
k = 0.1563 0.2707 0.0554 ( 525 PWs) bands (ev):
-4.1426 5.8420 9.4417 10.1708 12.3483 16.1458 17.3404 17.8012
18.6473
k =-0.3126 0.0000 0.3877 ( 519 PWs) bands (ev):
-2.6925 4.3314 7.6915 8.1442 8.8950 15.8043 19.0034 19.8951
20.3293
k = 0.1563 0.8122 0.0554 ( 510 PWs) bands (ev):
-0.0243 1.4701 4.8364 6.2111 11.6079 16.0740 18.0888 21.6207
22.6301
k = 0.0000 0.5414 0.1662 ( 521 PWs) bands (ev):
-1.9551 2.2323 6.9274 8.4074 12.2247 14.6172 18.4009 19.3181
20.2651
k = 0.6252 0.0000-0.2769 ( 510 PWs) bands (ev):
-0.7805 3.5512 4.1065 7.4325 8.1887 15.0807 20.2857 21.3098
24.0439
k = 0.0000-0.0000 0.4985 ( 522 PWs) bands (ev):
-2.6598 1.7825 11.1239 11.1239 13.1478 13.1478 14.2547 15.5995
23.1578
k = 0.4689 0.8122 0.1662 ( 520 PWs) bands (ev):
-0.4728 0.7397 5.5672 9.1343 10.6530 15.7361 18.3379 20.8528
21.8580
the Fermi energy is 13.2050 ev
! total energy = -25.40352041 Ry
Harris-Foulkes estimate = -25.40352044 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.00024311
atom 2 type 1 force = 0.00000000 -0.00000000 0.00024311
Total force = 0.000344 Total SCF correction = 0.000003
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 490.01
0.00336856 0.00000000 -0.00000000 495.53 0.00 -0.00
0.00000000 0.00336856 -0.00000000 0.00 495.53 -0.00
-0.00000000 -0.00000000 0.00325594 -0.00 -0.00 478.97
Entering Dynamics; it = 10 time = 0.06534 pico-seconds
new lattice vectors (alat unit) :
0.529349391 0.000000000 0.750386616
-0.264674567 0.458429964 0.750386660
-0.264674567 -0.458429964 0.750386660
new unit-cell volume = 188.2081 (a.u.)^3
new positions in cryst coord
As 0.250036496 0.250036504 0.250036504
As -0.250036496 -0.250036504 -0.250036504
new positions in cart coord (alat unit)
As 0.000000060 0.000000000 0.562872154
As -0.000000060 -0.000000000 -0.562872154
Ekin = 0.00063911 Ry T = 1909.4 K Etot = -24.75227118
new unit-cell volume = 188.20807 a.u.^3 ( 27.88956 Ang^3 )
density = 8.91906 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.529349391 0.000000000 0.750386616
-0.264674567 0.458429964 0.750386660
-0.264674567 -0.458429964 0.750386660
ATOMIC_POSITIONS (crystal)
As 0.250036496 0.250036504 0.250036504
As -0.250036496 -0.250036504 -0.250036504
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.82956, renormalised to 10.00000
total cpu time spent up to now is 14.5 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.3
total cpu time spent up to now is 14.7 secs
total energy = -25.39214946 Ry
Harris-Foulkes estimate = -25.26013507 Ry
estimated scf accuracy < 0.00003299 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.30E-07, avg # of iterations = 3.0
total cpu time spent up to now is 14.9 secs
total energy = -25.39221132 Ry
Harris-Foulkes estimate = -25.39221595 Ry
estimated scf accuracy < 0.00001332 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.33E-07, avg # of iterations = 1.0
total cpu time spent up to now is 15.0 secs
total energy = -25.39221003 Ry
Harris-Foulkes estimate = -25.39221161 Ry
estimated scf accuracy < 0.00000312 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.12E-08, avg # of iterations = 2.0
total cpu time spent up to now is 15.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1666 ( 531 PWs) bands (ev):
-4.7666 8.2783 11.0881 11.0881 13.9073 17.4612 17.4612 18.5371
19.0093
k =-0.1574-0.2727 0.2776 ( 522 PWs) bands (ev):
-3.2833 4.0042 8.4571 12.7441 12.7856 14.1324 15.9657 19.4071
20.3096
k = 0.3149 0.5453-0.0555 ( 520 PWs) bands (ev):
-1.0426 0.4536 9.3219 10.1070 11.5698 14.7348 16.9262 17.4598
22.4121
k = 0.1574 0.2727 0.0555 ( 525 PWs) bands (ev):
-4.0256 6.1388 9.7110 10.4232 12.6161 16.5313 17.5715 18.1364
19.0373
k =-0.3149 0.0000 0.3887 ( 519 PWs) bands (ev):
-2.5625 4.5629 7.9216 8.3974 9.1671 16.0432 19.4065 20.3514
20.8514
k = 0.1574 0.8180 0.0555 ( 510 PWs) bands (ev):
0.1608 1.6928 5.0099 6.3750 11.8997 16.4511 18.4004 22.0220
22.9382
k = 0.0000 0.5453 0.1666 ( 521 PWs) bands (ev):
-1.8026 2.4656 7.1262 8.6253 12.4932 14.9026 18.7364 19.7301
20.6934
k = 0.6297 0.0000-0.2776 ( 510 PWs) bands (ev):
-0.5973 3.7976 4.2516 7.6693 8.4348 15.2884 20.6754 21.7599
24.5232
k = 0.0000-0.0000 0.4997 ( 522 PWs) bands (ev):
-2.5407 1.9446 11.4282 11.4282 13.4641 13.4641 14.6910 16.0267
23.5525
k = 0.4723 0.8180 0.1666 ( 520 PWs) bands (ev):
-0.3228 0.9178 5.7610 9.3932 10.9732 16.1039 18.8233 21.1880
22.2909
the Fermi energy is 13.5214 ev
! total energy = -25.39221039 Ry
Harris-Foulkes estimate = -25.39221042 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.00017048
atom 2 type 1 force = 0.00000000 -0.00000000 0.00017048
Total force = 0.000241 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 540.66
0.00373140 0.00000000 -0.00000000 548.91 0.00 -0.00
0.00000000 0.00373140 -0.00000000 0.00 548.91 -0.00
-0.00000000 -0.00000000 0.00356326 -0.00 -0.00 524.17
Entering Dynamics; it = 11 time = 0.07260 pico-seconds
new lattice vectors (alat unit) :
0.532807200 0.000000000 0.751434395
-0.266403468 0.461424515 0.751434438
-0.266403468 -0.461424515 0.751434438
new unit-cell volume = 190.9412 (a.u.)^3
new positions in cryst coord
As 0.250012831 0.250012839 0.250012839
As -0.250012831 -0.250012839 -0.250012839
new positions in cart coord (alat unit)
As 0.000000062 0.000000000 0.563604754
As -0.000000062 -0.000000000 -0.563604754
Ekin = 0.00029609 Ry T = 1719.5 K Etot = -24.75220797
new unit-cell volume = 190.94116 a.u.^3 ( 28.29456 Ang^3 )
density = 8.79140 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.532807200 0.000000000 0.751434395
-0.266403468 0.461424515 0.751434438
-0.266403468 -0.461424515 0.751434438
ATOMIC_POSITIONS (crystal)
As 0.250012831 0.250012839 0.250012839
As -0.250012831 -0.250012839 -0.250012839
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.14313, renormalised to 10.00000
total cpu time spent up to now is 15.6 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.2
total cpu time spent up to now is 15.8 secs
total energy = -25.40189088 Ry
Harris-Foulkes estimate = -25.51244206 Ry
estimated scf accuracy < 0.00001970 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.97E-07, avg # of iterations = 3.0
total cpu time spent up to now is 16.0 secs
total energy = -25.40193480 Ry
Harris-Foulkes estimate = -25.40193827 Ry
estimated scf accuracy < 0.00001027 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.03E-07, avg # of iterations = 1.0
total cpu time spent up to now is 16.1 secs
total energy = -25.40193362 Ry
Harris-Foulkes estimate = -25.40193499 Ry
estimated scf accuracy < 0.00000267 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.67E-08, avg # of iterations = 2.0
total cpu time spent up to now is 16.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1663 ( 531 PWs) bands (ev):
-4.8537 8.0750 10.8181 10.8181 13.5017 17.1621 17.1621 18.1732
18.8094
k =-0.1564-0.2709 0.2772 ( 522 PWs) bands (ev):
-3.3866 3.7851 8.3167 12.4998 12.5154 13.8378 15.6015 19.1188
19.9734
k = 0.3128 0.5418-0.0554 ( 520 PWs) bands (ev):
-1.1867 0.2986 9.1616 9.8832 11.3086 14.4795 16.6058 17.2125
22.2133
k = 0.1564 0.2709 0.0554 ( 525 PWs) bands (ev):
-4.1255 5.8827 9.4750 10.2154 12.3914 16.2125 17.3862 17.8559
18.7059
k =-0.3128 0.0000 0.3881 ( 519 PWs) bands (ev):
-2.6713 4.3742 7.7227 8.1731 8.9335 15.8386 19.0568 19.9527
20.3959
k = 0.1564 0.8127 0.0554 ( 510 PWs) bands (ev):
0.0044 1.5005 4.8598 6.2414 11.6542 16.1254 18.1259 21.6898
22.6866
k = 0.0000 0.5418 0.1663 ( 521 PWs) bands (ev):
-1.9338 2.2641 6.9569 8.4423 12.2744 14.6695 18.4510 19.3729
20.3255
k = 0.6256-0.0000-0.2772 ( 510 PWs) bands (ev):
-0.7540 3.5902 4.1300 7.4600 8.2274 15.1160 20.3482 21.3771
24.1228
k = 0.0000 0.0000 0.4990 ( 522 PWs) bands (ev):
-2.6380 1.8166 11.1592 11.1592 13.1869 13.1869 14.3044 15.6488
23.2213
k = 0.4692 0.8127 0.1663 ( 520 PWs) bands (ev):
-0.4456 0.7717 5.5915 9.1652 10.6924 15.7834 18.3955 20.9059
21.9202
the Fermi energy is 13.2441 ev
! total energy = -25.40193393 Ry
Harris-Foulkes estimate = -25.40193395 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.00005568
atom 2 type 1 force = 0.00000000 0.00000000 0.00005568
Total force = 0.000079 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 497.04
0.00341374 0.00000000 -0.00000000 502.18 0.00 -0.00
0.00000000 0.00341374 -0.00000000 0.00 502.18 -0.00
-0.00000000 -0.00000000 0.00330890 -0.00 -0.00 486.76
Entering Dynamics; it = 12 time = 0.07986 pico-seconds
new lattice vectors (alat unit) :
0.532953124 0.000000000 0.750185088
-0.266476434 0.461550889 0.750185135
-0.266476434 -0.461550889 0.750185135
new unit-cell volume = 190.7281 (a.u.)^3
new positions in cryst coord
As 0.249987977 0.249987985 0.249987985
As -0.249987977 -0.249987985 -0.249987985
new positions in cart coord (alat unit)
As 0.000000060 0.000000000 0.562611793
As -0.000000060 -0.000000000 -0.562611793
Ekin = 0.00000213 Ry T = 1563.2 K Etot = -24.75293586
new unit-cell volume = 190.72814 a.u.^3 ( 28.26299 Ang^3 )
density = 8.80122 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.532953124 0.000000000 0.750185088
-0.266476434 0.461550889 0.750185135
-0.266476434 -0.461550889 0.750185135
ATOMIC_POSITIONS (crystal)
As 0.249987977 0.249987985 0.249987985
As -0.249987977 -0.249987985 -0.249987985
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.98883, renormalised to 10.00000
total cpu time spent up to now is 16.7 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.21E-09, avg # of iterations = 2.3
total cpu time spent up to now is 17.1 secs
total energy = -25.40123371 Ry
Harris-Foulkes estimate = -25.39262229 Ry
estimated scf accuracy < 0.00000028 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.75E-09, avg # of iterations = 3.0
total cpu time spent up to now is 17.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1666 ( 531 PWs) bands (ev):
-4.8460 8.1180 10.8222 10.8222 13.5249 17.1825 17.1825 18.1863
18.8460
k =-0.1564-0.2708 0.2777 ( 522 PWs) bands (ev):
-3.3777 3.7960 8.3501 12.5137 12.5280 13.8500 15.6248 19.1627
19.9743
k = 0.3127 0.5417-0.0555 ( 520 PWs) bands (ev):
-1.1808 0.3092 9.1934 9.8923 11.3226 14.5027 16.6331 17.2669
22.2770
k = 0.1564 0.2708 0.0555 ( 525 PWs) bands (ev):
-4.1190 5.8952 9.4799 10.2456 12.4157 16.2554 17.4253 17.8876
18.7334
k =-0.3127 0.0000 0.3888 ( 519 PWs) bands (ev):
-2.6598 4.4048 7.7325 8.1731 8.9482 15.8538 19.0711 19.9637
20.4097
k = 0.1564 0.8125 0.0555 ( 510 PWs) bands (ev):
0.0184 1.5094 4.8671 6.2637 11.6791 16.1414 18.1306 21.7340
22.7293
k = 0.0000 0.5417 0.1666 ( 521 PWs) bands (ev):
-1.9269 2.2734 6.9703 8.4617 12.3110 14.7076 18.4738 19.3897
20.3479
k = 0.6254-0.0000-0.2777 ( 510 PWs) bands (ev):
-0.7440 3.6103 4.1435 7.4609 8.2479 15.1399 20.3826 21.4076
24.1682
k = 0.0000 0.0000 0.4999 ( 522 PWs) bands (ev):
-2.6229 1.8459 11.1604 11.1604 13.1928 13.1928 14.3051 15.6506
23.2578
k = 0.4691 0.8125 0.1666 ( 520 PWs) bands (ev):
-0.4270 0.7934 5.5959 9.1681 10.6981 15.7937 18.4002 20.9334
21.9470
the Fermi energy is 13.2501 ev
! total energy = -25.40123401 Ry
Harris-Foulkes estimate = -25.40123404 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00005229
atom 2 type 1 force = -0.00000000 0.00000000 -0.00005229
Total force = 0.000074 Total SCF correction = 0.000001
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 500.46
0.00342810 0.00000000 -0.00000000 504.29 0.00 -0.00
-0.00000000 0.00342810 -0.00000000 -0.00 504.29 -0.00
-0.00000000 0.00000000 0.00334989 -0.00 0.00 492.79
Entering Dynamics; it = 13 time = 0.08712 pico-seconds
new lattice vectors (alat unit) :
0.533390223 0.000000000 0.748259328
-0.266694992 0.461929427 0.748259381
-0.266694992 -0.461929427 0.748259381
new unit-cell volume = 190.5507 (a.u.)^3
new positions in cryst coord
As 0.249988829 0.249988837 0.249988837
As -0.249988829 -0.249988837 -0.249988837
new positions in cart coord (alat unit)
As 0.000000056 0.000000000 0.561169458
As -0.000000056 -0.000000000 -0.561169458
Ekin = 0.00002902 Ry T = 1433.0 K Etot = -24.75293311
new unit-cell volume = 190.55071 a.u.^3 ( 28.23670 Ang^3 )
density = 8.80941 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.533390223 0.000000000 0.748259328
-0.266694992 0.461929427 0.748259381
-0.266694992 -0.461929427 0.748259381
ATOMIC_POSITIONS (crystal)
As 0.249988829 0.249988837 0.249988837
As -0.249988829 -0.249988837 -0.249988837
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.99069, renormalised to 10.00000
total cpu time spent up to now is 17.7 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.09E-09, avg # of iterations = 2.0
total cpu time spent up to now is 18.1 secs
total energy = -25.40065211 Ry
Harris-Foulkes estimate = -25.39346915 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.00E-09, avg # of iterations = 2.4
total cpu time spent up to now is 18.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1671 ( 531 PWs) bands (ev):
-4.8389 8.1743 10.8129 10.8129 13.5380 17.1975 17.1975 18.1858
18.8925
k =-0.1562-0.2706 0.2784 ( 522 PWs) bands (ev):
-3.3695 3.8003 8.3952 12.5215 12.5323 13.8521 15.6402 19.2157
19.9564
k = 0.3125 0.5412-0.0557 ( 520 PWs) bands (ev):
-1.1799 0.3168 9.2348 9.8937 11.3294 14.5247 16.6578 17.3392
22.3671
k = 0.1562 0.2706 0.0557 ( 525 PWs) bands (ev):
-4.1145 5.9000 9.4740 10.2809 12.4414 16.3039 17.4776 17.9219
18.7580
k =-0.3125 0.0000 0.3898 ( 519 PWs) bands (ev):
-2.6479 4.4423 7.7363 8.1599 8.9581 15.8661 19.0734 19.9576
20.4044
k = 0.1562 0.8118 0.0557 ( 510 PWs) bands (ev):
0.0315 1.5122 4.8699 6.2917 11.7043 16.1474 18.1223 21.7844
22.7832
k = 0.0000 0.5412 0.1671 ( 521 PWs) bands (ev):
-1.9237 2.2764 6.9818 8.4819 12.3560 14.7547 18.4931 19.3955
20.3620
k = 0.6249-0.0000-0.2784 ( 510 PWs) bands (ev):
-0.7372 3.6301 4.1580 7.4502 8.2683 15.1683 20.4181 21.4333
24.2159
k = 0.0000 0.0000 0.5012 ( 522 PWs) bands (ev):
-2.6047 1.8850 11.1464 11.1464 13.1861 13.1861 14.2835 15.6313
23.2965
k = 0.4687 0.8118 0.1671 ( 520 PWs) bands (ev):
-0.4045 0.8194 5.5932 9.1593 10.6908 15.7910 18.3822 20.9587
21.9699
the Fermi energy is 13.2434 ev
! total energy = -25.40065233 Ry
Harris-Foulkes estimate = -25.40065235 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00004907
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00004907
Total force = 0.000069 Total SCF correction = 0.000001
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 503.47
0.00343359 0.00000000 -0.00000000 505.10 0.00 -0.00
-0.00000000 0.00343358 -0.00000000 -0.00 505.10 -0.00
-0.00000000 -0.00000000 0.00340035 -0.00 -0.00 500.21
Entering Dynamics; it = 14 time = 0.09438 pico-seconds
new lattice vectors (alat unit) :
0.534175910 0.000000000 0.748343075
-0.267087847 0.462609852 0.748343133
-0.267087847 -0.462609852 0.748343133
new unit-cell volume = 191.1339 (a.u.)^3
new positions in cryst coord
As 0.249990717 0.249990725 0.249990725
As -0.249990717 -0.249990725 -0.249990725
new positions in cart coord (alat unit)
As 0.000000050 0.000000000 0.561236506
As -0.000000050 -0.000000000 -0.561236506
Ekin = 0.00005093 Ry T = 1322.9 K Etot = -24.75293259
new unit-cell volume = 191.13388 a.u.^3 ( 28.32312 Ang^3 )
density = 8.78253 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.534175910 0.000000000 0.748343075
-0.267087847 0.462609852 0.748343133
-0.267087847 -0.462609852 0.748343133
ATOMIC_POSITIONS (crystal)
As 0.249990717 0.249990725 0.249990725
As -0.249990717 -0.249990725 -0.249990725
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.03051, renormalised to 10.00000
total cpu time spent up to now is 18.7 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.47E-09, avg # of iterations = 1.8
total cpu time spent up to now is 19.0 secs
total energy = -25.40264245 Ry
Harris-Foulkes estimate = -25.42615571 Ry
estimated scf accuracy < 0.00000089 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.90E-09, avg # of iterations = 3.0
total cpu time spent up to now is 19.1 secs
total energy = -25.40263541 Ry
Harris-Foulkes estimate = -25.40263557 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 = 1.0
total cpu time spent up to now is 19.3 secs
total energy = -25.40263536 Ry
Harris-Foulkes estimate = -25.40263542 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.25E-09, avg # of iterations = 2.0
total cpu time spent up to now is 19.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1670 ( 531 PWs) bands (ev):
-4.8575 8.1328 10.7541 10.7541 13.4523 17.1341 17.1341 18.1072
18.8524
k =-0.1560-0.2702 0.2784 ( 522 PWs) bands (ev):
-3.3915 3.7530 8.3679 12.4693 12.4742 13.7887 15.5620 19.1568
19.8838
k = 0.3120 0.5404-0.0557 ( 520 PWs) bands (ev):
-1.2111 0.2836 9.2030 9.8455 11.2733 14.4711 16.5903 17.2904
22.3304
k = 0.1560 0.2702 0.0557 ( 525 PWs) bands (ev):
-4.1360 5.8448 9.4227 10.2380 12.3947 16.2372 17.4410 17.8636
18.6880
k =-0.3120 0.0000 0.3897 ( 519 PWs) bands (ev):
-2.6709 4.4032 7.6937 8.1106 8.9090 15.8232 18.9980 19.8709
20.3056
k = 0.1560 0.8106 0.0557 ( 510 PWs) bands (ev):
-0.0017 1.4706 4.8378 6.2647 11.6527 16.0771 18.0633 21.7149
22.7332
k = 0.0000 0.5404 0.1670 ( 521 PWs) bands (ev):
-1.9520 2.2329 6.9460 8.4438 12.3113 14.7074 18.4330 19.3191
20.2834
k = 0.6240-0.0000-0.2784 ( 510 PWs) bands (ev):
-0.7708 3.5861 4.1327 7.4043 8.2251 15.1336 20.3493 21.3517
24.1308
k = 0.0000 0.0000 0.5011 ( 522 PWs) bands (ev):
-2.6247 1.8597 11.0875 11.0875 13.1259 13.1259 14.1989 15.5485
23.2276
k = 0.4680 0.8106 0.1670 ( 520 PWs) bands (ev):
-0.4298 0.7892 5.5567 9.1096 10.6298 15.7215 18.2887 20.8955
21.8954
the Fermi energy is 13.1832 ev
! total energy = -25.40263537 Ry
Harris-Foulkes estimate = -25.40263537 Ry
estimated scf accuracy < 2.1E-09 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00003997
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00003997
Total force = 0.000057 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 494.62
0.00336823 -0.00000000 -0.00000000 495.48 -0.00 -0.00
-0.00000000 0.00336823 0.00000000 -0.00 495.48 0.00
-0.00000000 0.00000000 0.00335066 -0.00 0.00 492.90
Entering Dynamics; it = 15 time = 0.10164 pico-seconds
new lattice vectors (alat unit) :
0.533810443 0.000000000 0.747680670
-0.266905110 0.462293348 0.747680730
-0.266905110 -0.462293348 0.747680730
new unit-cell volume = 190.7035 (a.u.)^3
new positions in cryst coord
As 0.249993442 0.249993450 0.249993450
As -0.249993442 -0.249993450 -0.249993450
new positions in cart coord (alat unit)
As 0.000000051 0.000000000 0.560745835
As -0.000000051 -0.000000000 -0.560745835
Ekin = 0.00002048 Ry T = 1228.5 K Etot = -24.75296391
new unit-cell volume = 190.70348 a.u.^3 ( 28.25934 Ang^3 )
density = 8.80235 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.533810443 0.000000000 0.747680670
-0.266905110 0.462293348 0.747680730
-0.266905110 -0.462293348 0.747680730
ATOMIC_POSITIONS (crystal)
As 0.249993442 0.249993450 0.249993450
As -0.249993442 -0.249993450 -0.249993450
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.97743, renormalised to 10.00000
total cpu time spent up to now is 19.8 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.55E-09, avg # of iterations = 2.1
total cpu time spent up to now is 20.1 secs
total energy = -25.40117764 Ry
Harris-Foulkes estimate = -25.38377836 Ry
estimated scf accuracy < 0.00000062 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.18E-09, avg # of iterations = 3.0
total cpu time spent up to now is 20.3 secs
total energy = -25.40118786 Ry
Harris-Foulkes estimate = -25.40118795 Ry
estimated scf accuracy < 0.00000025 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.50E-09, avg # of iterations = 1.0
total cpu time spent up to now is 20.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1672 ( 531 PWs) bands (ev):
-4.8431 8.1774 10.7891 10.7891 13.5115 17.1797 17.1797 18.1576
18.8928
k =-0.1561-0.2704 0.2786 ( 522 PWs) bands (ev):
-3.3747 3.7848 8.3999 12.5055 12.5129 13.8302 15.6171 19.2115
19.9248
k = 0.3122 0.5408-0.0557 ( 520 PWs) bands (ev):
-1.1906 0.3075 9.2367 9.8770 11.3115 14.5127 16.6416 17.3447
22.3826
k = 0.1561 0.2704 0.0557 ( 525 PWs) bands (ev):
-4.1206 5.8820 9.4539 10.2768 12.4330 16.2953 17.4811 17.9120
18.7408
k =-0.3122 0.0000 0.3901 ( 519 PWs) bands (ev):
-2.6522 4.4404 7.7224 8.1382 8.9438 15.8546 19.0472 19.9247
20.3674
k = 0.1561 0.8112 0.0557 ( 510 PWs) bands (ev):
0.0239 1.4983 4.8594 6.2910 11.6939 16.1242 18.0986 21.7756
22.7824
k = 0.0000 0.5408 0.1672 ( 521 PWs) bands (ev):
-1.9326 2.2619 6.9727 8.4748 12.3544 14.7529 18.4778 19.3700
20.3384
k = 0.6244-0.0000-0.2786 ( 510 PWs) bands (ev):
-0.7469 3.6208 4.1536 7.4304 8.2594 15.1650 20.4048 21.4123
24.2004
k = 0.0000 0.0000 0.5016 ( 522 PWs) bands (ev):
-2.6059 1.8886 11.1210 11.1210 13.1625 13.1625 14.2464 15.5956
23.2840
k = 0.4683 0.8112 0.1672 ( 520 PWs) bands (ev):
-0.4062 0.8170 5.5793 9.1388 10.6667 15.7654 18.3431 20.9437
21.9510
the Fermi energy is 13.4542 ev
! total energy = -25.40118783 Ry
Harris-Foulkes estimate = -25.40118787 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 -0.00000000 0.00002859
atom 2 type 1 force = -0.00000000 0.00000000 -0.00002859
Total force = 0.000040 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 501.13
0.00341114 -0.00000000 -0.00000000 501.80 -0.00 -0.00
-0.00000000 0.00341114 0.00000000 -0.00 501.80 0.00
-0.00000000 0.00000000 0.00339751 -0.00 0.00 499.79
Entering Dynamics; it = 16 time = 0.10890 pico-seconds
new lattice vectors (alat unit) :
0.533931579 0.000000000 0.746998900
-0.266965680 0.462398255 0.746998962
-0.266965680 -0.462398255 0.746998962
new unit-cell volume = 190.6161 (a.u.)^3
new positions in cryst coord
As 0.249996774 0.249996782 0.249996782
As -0.249996774 -0.249996782 -0.249996782
new positions in cart coord (alat unit)
As 0.000000050 0.000000000 0.560241988
As -0.000000050 -0.000000000 -0.560241988
Ekin = 0.00000567 Ry T = 1146.6 K Etot = -24.75299409
new unit-cell volume = 190.61607 a.u.^3 ( 28.24639 Ang^3 )
density = 8.80639 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.533931579 0.000000000 0.746998900
-0.266965680 0.462398255 0.746998962
-0.266965680 -0.462398255 0.746998962
ATOMIC_POSITIONS (crystal)
As 0.249996774 0.249996782 0.249996782
As -0.249996774 -0.249996782 -0.249996782
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.99541, renormalised to 10.00000
total cpu time spent up to now is 20.9 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.35E-10, avg # of iterations = 3.4
total cpu time spent up to now is 21.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8393 8.1988 10.7885 10.7885 13.5194 17.1882 17.1882 18.1614
18.9130
k =-0.1561-0.2703 0.2789 ( 522 PWs) bands (ev):
-3.3703 3.7885 8.4179 12.5112 12.5170 13.8344 15.6261 19.2332
19.9235
k = 0.3121 0.5407-0.0558 ( 520 PWs) bands (ev):
-1.1885 0.3120 9.2535 9.8802 11.3170 14.5231 16.6540 17.3729
22.4177
k = 0.1561 0.2703 0.0558 ( 525 PWs) bands (ev):
-4.1176 5.8861 9.4545 10.2912 12.4449 16.3149 17.5034 17.9271
18.7530
k =-0.3121 0.0000 0.3905 ( 519 PWs) bands (ev):
-2.6465 4.4552 7.7265 8.1363 8.9499 15.8633 19.0514 19.9265
20.3692
k = 0.1561 0.8110 0.0558 ( 510 PWs) bands (ev):
0.0302 1.5013 4.8629 6.3031 11.7054 16.1293 18.1004 21.7962
22.8054
k = 0.0000 0.5407 0.1673 ( 521 PWs) bands (ev):
-1.9298 2.2651 6.9792 8.4844 12.3724 14.7721 18.4885 19.3761
20.3470
k = 0.6243-0.0000-0.2789 ( 510 PWs) bands (ev):
-0.7429 3.6297 4.1610 7.4293 8.2689 15.1791 20.4200 21.4246
24.2196
k = 0.0000 0.0000 0.5020 ( 522 PWs) bands (ev):
-2.5981 1.9038 11.1191 11.1191 13.1633 13.1633 14.2433 15.5933
23.3017
k = 0.4682 0.8110 0.1673 ( 520 PWs) bands (ev):
-0.3968 0.8276 5.5810 9.1386 10.6674 15.7674 18.3410 20.9556
21.9637
the Fermi energy is 13.4622 ev
! total energy = -25.40089038 Ry
Harris-Foulkes estimate = -25.39735340 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00001418
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00001418
Total force = 0.000020 Total SCF correction = 0.000002
SCF correction compared to forces is large: reduce conv_thr to get better values
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 503.28
0.00342091 -0.00000000 -0.00000000 503.23 -0.00 -0.00
-0.00000000 0.00342091 0.00000000 -0.00 503.23 0.00
-0.00000000 0.00000000 0.00342188 -0.00 0.00 503.38
Entering Dynamics; it = 17 time = 0.11616 pico-seconds
new lattice vectors (alat unit) :
0.534270426 -0.000000000 0.747641565
-0.267135107 0.462691706 0.747641628
-0.267135107 -0.462691706 0.747641628
new unit-cell volume = 191.0223 (a.u.)^3
new positions in cryst coord
As 0.249996875 0.249996883 0.249996883
As -0.249996875 -0.249996883 -0.249996883
new positions in cart coord (alat unit)
As 0.000000049 0.000000000 0.560724208
As -0.000000049 -0.000000000 -0.560724208
Ekin = 0.00000476 Ry T = 1074.9 K Etot = -24.75299465
new unit-cell volume = 191.02229 a.u.^3 ( 28.30658 Ang^3 )
density = 8.78766 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.534270426 -0.000000000 0.747641565
-0.267135107 0.462691706 0.747641628
-0.267135107 -0.462691706 0.747641628
ATOMIC_POSITIONS (crystal)
As 0.249996875 0.249996883 0.249996883
As -0.249996875 -0.249996883 -0.249996883
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.02126, renormalised to 10.00000
total cpu time spent up to now is 21.6 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.70E-09, avg # of iterations = 2.1
total cpu time spent up to now is 21.9 secs
total energy = -25.40226887 Ry
Harris-Foulkes estimate = -25.41865969 Ry
estimated scf accuracy < 0.00000081 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.06E-09, avg # of iterations = 3.0
total cpu time spent up to now is 22.1 secs
total energy = -25.40226999 Ry
Harris-Foulkes estimate = -25.40227007 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.03E-09, avg # of iterations = 1.0
total cpu time spent up to now is 22.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1672 ( 531 PWs) bands (ev):
-4.8537 8.1558 10.7552 10.7552 13.4634 17.1443 17.1443 18.1131
18.8724
k =-0.1560-0.2702 0.2787 ( 522 PWs) bands (ev):
-3.3871 3.7579 8.3862 12.4762 12.4800 13.7943 15.5734 19.1803
19.8833
k = 0.3120 0.5403-0.0557 ( 520 PWs) bands (ev):
-1.2086 0.2887 9.2203 9.8497 11.2800 14.4831 16.6044 17.3201
22.3660
k = 0.1560 0.2702 0.0557 ( 525 PWs) bands (ev):
-4.1330 5.8506 9.4244 10.2537 12.4076 16.2593 17.4629 17.8804
18.7023
k =-0.3120 0.0000 0.3901 ( 519 PWs) bands (ev):
-2.6650 4.4194 7.6984 8.1096 8.9163 15.8313 19.0045 19.8753
20.3110
k = 0.1560 0.8105 0.0557 ( 510 PWs) bands (ev):
0.0053 1.4746 4.8413 6.2768 11.6656 16.0845 18.0652 21.7381
22.7567
k = 0.0000 0.5403 0.1672 ( 521 PWs) bands (ev):
-1.9488 2.2371 6.9528 8.4540 12.3307 14.7280 18.4448 19.3270
20.2945
k = 0.6239-0.0000-0.2787 ( 510 PWs) bands (ev):
-0.7660 3.5963 4.1398 7.4039 8.2356 15.1470 20.3671 21.3669
24.1537
k = 0.0000 0.0000 0.5016 ( 522 PWs) bands (ev):
-2.6168 1.8755 11.0869 11.0869 13.1281 13.1281 14.1978 15.5480
23.2468
k = 0.4679 0.8105 0.1672 ( 520 PWs) bands (ev):
-0.4199 0.8006 5.5585 9.1102 10.6318 15.7257 18.2894 20.9086
21.9103
the Fermi energy is 13.4061 ev
! total energy = -25.40226998 Ry
Harris-Foulkes estimate = -25.40227000 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00001351
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00001351
Total force = 0.000019 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 496.59
0.00337679 -0.00000000 -0.00000000 496.74 -0.00 -0.00
-0.00000000 0.00337679 0.00000000 -0.00 496.74 0.00
-0.00000000 0.00000000 0.00337375 -0.00 0.00 496.30
Entering Dynamics; it = 18 time = 0.12342 pico-seconds
new lattice vectors (alat unit) :
0.534100727 -0.000000000 0.747294785
-0.267050257 0.462544742 0.747294848
-0.267050257 -0.462544742 0.747294848
new unit-cell volume = 190.8124 (a.u.)^3
new positions in cryst coord
As 0.249997013 0.249997021 0.249997021
As -0.249997013 -0.249997021 -0.249997021
new positions in cart coord (alat unit)
As 0.000000049 0.000000000 0.560464436
As -0.000000049 -0.000000000 -0.560464436
Ekin = 0.00000344 Ry T = 1011.7 K Etot = -24.75299486
new unit-cell volume = 190.81242 a.u.^3 ( 28.27548 Ang^3 )
density = 8.79733 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.534100727 -0.000000000 0.747294785
-0.267050257 0.462544742 0.747294848
-0.267050257 -0.462544742 0.747294848
ATOMIC_POSITIONS (crystal)
As 0.249997013 0.249997021 0.249997021
As -0.249997013 -0.249997021 -0.249997021
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.98900, renormalised to 10.00000
total cpu time spent up to now is 22.7 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.52E-09, avg # of iterations = 3.0
total cpu time spent up to now is 23.0 secs
total energy = -25.40155918 Ry
Harris-Foulkes estimate = -25.39308071 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.05E-09, avg # of iterations = 3.0
total cpu time spent up to now is 23.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8462 8.1788 10.7725 10.7725 13.4928 17.1670 17.1670 18.1379
18.8925
k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev):
-3.3784 3.7739 8.4028 12.4942 12.4993 13.8147 15.6007 19.2080
19.9029
k = 0.3121 0.5405-0.0558 ( 520 PWs) bands (ev):
-1.1981 0.3009 9.2375 9.8653 11.2989 14.5040 16.6299 17.3478
22.3926
k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev):
-4.1250 5.8692 9.4399 10.2734 12.4268 16.2886 17.4831 17.9048
18.7286
k =-0.3121 0.0000 0.3903 ( 519 PWs) bands (ev):
-2.6553 4.4385 7.7126 8.1232 8.9337 15.8465 19.0288 19.9017
20.3414
k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev):
0.0185 1.4886 4.8520 6.2903 11.6864 16.1078 18.0821 21.7687
22.7814
k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev):
-1.9390 2.2518 6.9662 8.4696 12.3527 14.7510 18.4669 19.3520
20.3218
k = 0.6241-0.0000-0.2788 ( 510 PWs) bands (ev):
-0.7538 3.6140 4.1504 7.4167 8.2529 15.1624 20.3950 21.3972
24.1888
k = 0.0000 0.0000 0.5018 ( 522 PWs) bands (ev):
-2.6070 1.8906 11.1034 11.1034 13.1461 13.1461 14.2207 15.5708
23.2748
k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev):
-0.4077 0.8150 5.5697 9.1246 10.6498 15.7474 18.3158 20.9325
21.9379
the Fermi energy is 13.4355 ev
! total energy = -25.40155942 Ry
Harris-Foulkes estimate = -25.40155945 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00001302
atom 2 type 1 force = -0.00000000 0.00000000 -0.00001302
Total force = 0.000018 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 499.51
0.00339575 0.00000000 -0.00000000 499.53 0.00 -0.00
-0.00000000 0.00339575 -0.00000000 -0.00 499.53 -0.00
-0.00000000 -0.00000000 0.00339521 -0.00 -0.00 499.45
Entering Dynamics; it = 19 time = 0.13068 pico-seconds
new lattice vectors (alat unit) :
0.534069509 -0.000000000 0.746896528
-0.267034649 0.462517706 0.746896593
-0.267034649 -0.462517706 0.746896593
new unit-cell volume = 190.6884 (a.u.)^3
new positions in cryst coord
As 0.249997148 0.249997156 0.249997156
As -0.249997148 -0.249997156 -0.249997156
new positions in cart coord (alat unit)
As 0.000000048 0.000000000 0.560166050
As -0.000000048 -0.000000000 -0.560166050
Ekin = 0.00000165 Ry T = 955.5 K Etot = -24.75299944
new unit-cell volume = 190.68844 a.u.^3 ( 28.25711 Ang^3 )
density = 8.80305 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.534069509 -0.000000000 0.746896528
-0.267034649 0.462517706 0.746896593
-0.267034649 -0.462517706 0.746896593
ATOMIC_POSITIONS (crystal)
As 0.249997148 0.249997156 0.249997156
As -0.249997148 -0.249997156 -0.249997156
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.99350, renormalised to 10.00000
total cpu time spent up to now is 23.6 secs
per-process dynamical memory: 3.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.45E-09, avg # of iterations = 3.0
total cpu time spent up to now is 23.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1674 ( 531 PWs) bands (ev):
-4.8410 8.1965 10.7800 10.7800 13.5083 17.1805 17.1805 18.1507
18.9108
k =-0.1560-0.2703 0.2789 ( 522 PWs) bands (ev):
-3.3725 3.7823 8.4172 12.5047 12.5094 13.8260 15.6163 19.2284
19.9130
k = 0.3121 0.5405-0.0558 ( 520 PWs) bands (ev):
-1.1924 0.3081 9.2519 9.8739 11.3099 14.5172 16.6464 17.3707
22.4186
k = 0.1560 0.2703 0.0558 ( 525 PWs) bands (ev):
-4.1199 5.8788 9.4473 10.2876 12.4403 16.3085 17.5021 17.9213
18.7450
k =-0.3121 0.0000 0.3905 ( 519 PWs) bands (ev):
-2.6486 4.4522 7.7212 8.1290 8.9440 15.8589 19.0412 19.9142
20.3551
k = 0.1560 0.8108 0.0558 ( 510 PWs) bands (ev):
0.0267 1.4959 4.8591 6.3015 11.6999 16.1200 18.0924 21.7895
22.8023
k = 0.0000 0.5405 0.1674 ( 521 PWs) bands (ev):
-1.9332 2.2594 6.9753 8.4808 12.3690 14.7686 18.4818 19.3660
20.3371
k = 0.6241-0.0000-0.2789 ( 510 PWs) bands (ev):
-0.7468 3.6249 4.1588 7.4226 8.2644 15.1768 20.4126 21.4148
24.2104
k = 0.0000 0.0000 0.5021 ( 522 PWs) bands (ev):
-2.5994 1.9030 11.1103 11.1103 13.1548 13.1548 14.2306 15.5810
23.2948
k = 0.4681 0.8108 0.1674 ( 520 PWs) bands (ev):
-0.3986 0.8253 5.5763 9.1314 10.6588 15.7577 18.3271 20.9484
21.9552
the Fermi energy is 13.4510 ev
! total energy = -25.40113719 Ry
Harris-Foulkes estimate = -25.39612329 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00001248
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00001248
Total force = 0.000018 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 502.35
0.00341303 0.00000000 -0.00000000 502.07 0.00 -0.00
0.00000000 0.00341303 -0.00000000 0.00 502.07 -0.00
-0.00000000 -0.00000000 0.00341874 -0.00 -0.00 502.91
Entering Dynamics; it = 20 time = 0.13794 pico-seconds
new lattice vectors (alat unit) :
0.534095013 -0.000000000 0.747231730
-0.267047400 0.462539794 0.747231794
-0.267047400 -0.462539794 0.747231794
new unit-cell volume = 190.7922 (a.u.)^3
new positions in cryst coord
As 0.249997277 0.249997285 0.249997285
As -0.249997277 -0.249997285 -0.249997285
new positions in cart coord (alat unit)
As 0.000000049 0.000000000 0.560417738
As -0.000000049 -0.000000000 -0.560417738
Ekin = 0.00000092 Ry T = 905.2 K Etot = -24.75299934
new unit-cell volume = 190.79224 a.u.^3 ( 28.27249 Ang^3 )
density = 8.79826 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.534095013 -0.000000000 0.747231730
-0.267047400 0.462539794 0.747231794
-0.267047400 -0.462539794 0.747231794
ATOMIC_POSITIONS (crystal)
As 0.249997277 0.249997285 0.249997285
As -0.249997277 -0.249997285 -0.249997285
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.00544, renormalised to 10.00000
total cpu time spent up to now is 24.3 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.25E-09, avg # of iterations = 3.0
total cpu time spent up to now is 24.6 secs
total energy = -25.40149075 Ry
Harris-Foulkes estimate = -25.40568576 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.85E-09, avg # of iterations = 2.2
total cpu time spent up to now is 24.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8460 8.1810 10.7731 10.7731 13.4946 17.1686 17.1686 18.1394
18.8950
k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev):
-3.3780 3.7746 8.4045 12.4953 12.5003 13.8160 15.6026 19.2107
19.9041
k = 0.3121 0.5405-0.0558 ( 520 PWs) bands (ev):
-1.1978 0.3014 9.2393 9.8661 11.3001 14.5055 16.6320 17.3509
22.3962
k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev):
-4.1248 5.8701 9.4405 10.2751 12.4284 16.2911 17.4857 17.9068
18.7306
k =-0.3121 0.0000 0.3903 ( 519 PWs) bands (ev):
-2.6549 4.4400 7.7134 8.1236 8.9348 15.8481 19.0302 19.9031
20.3429
k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev):
0.0191 1.4891 4.8526 6.2915 11.6879 16.1091 18.0833 21.7714
22.7842
k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev):
-1.9386 2.2524 6.9671 8.4708 12.3547 14.7533 18.4688 19.3537
20.3236
k = 0.6241-0.0000-0.2788 ( 510 PWs) bands (ev):
-0.7533 3.6151 4.1512 7.4171 8.2542 15.1643 20.3972 21.3994
24.1915
k = 0.0000 0.0000 0.5019 ( 522 PWs) bands (ev):
-2.6064 1.8919 11.1039 11.1039 13.1469 13.1469 14.2218 15.5719
23.2774
k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev):
-0.4069 0.8160 5.5702 9.1251 10.6507 15.7485 18.3171 20.9345
21.9401
the Fermi energy is 13.4373 ev
! total energy = -25.40149085 Ry
Harris-Foulkes estimate = -25.40149085 Ry
estimated scf accuracy < 7.4E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00001184
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00001184
Total force = 0.000017 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 500.07
0.00339922 -0.00000000 -0.00000000 500.04 -0.00 -0.00
-0.00000000 0.00339922 0.00000000 -0.00 500.04 0.00
-0.00000000 0.00000000 0.00339970 -0.00 0.00 500.11
Entering Dynamics; it = 21 time = 0.14520 pico-seconds
new lattice vectors (alat unit) :
0.534097885 -0.000000000 0.747242343
-0.267048837 0.462542280 0.747242408
-0.267048837 -0.462542280 0.747242408
new unit-cell volume = 190.7970 (a.u.)^3
new positions in cryst coord
As 0.249997399 0.249997407 0.249997407
As -0.249997399 -0.249997407 -0.249997407
new positions in cart coord (alat unit)
As 0.000000048 0.000000000 0.560425972
As -0.000000048 -0.000000000 -0.560425972
Ekin = 0.00000000 Ry T = 860.0 K Etot = -24.75300111
new unit-cell volume = 190.79700 a.u.^3 ( 28.27320 Ang^3 )
density = 8.79804 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.534097885 -0.000000000 0.747242343
-0.267048837 0.462542280 0.747242408
-0.267048837 -0.462542280 0.747242408
ATOMIC_POSITIONS (crystal)
As 0.249997399 0.249997407 0.249997407
As -0.249997399 -0.249997407 -0.249997407
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.00025, renormalised to 10.00000
total cpu time spent up to now is 25.2 secs
per-process dynamical memory: 3.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.13E-12, avg # of iterations = 3.0
total cpu time spent up to now is 25.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8461 8.1806 10.7729 10.7729 13.4942 17.1682 17.1682 18.1390
18.8944
k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev):
-3.3781 3.7745 8.4042 12.4950 12.5001 13.8156 15.6021 19.2101
19.9036
k = 0.3121 0.5405-0.0558 ( 520 PWs) bands (ev):
-1.1979 0.3013 9.2389 9.8659 11.2998 14.5051 16.6314 17.3503
22.3955
k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev):
-4.1249 5.8699 9.4403 10.2748 12.4280 16.2906 17.4851 17.9064
18.7301
k =-0.3121 0.0000 0.3903 ( 519 PWs) bands (ev):
-2.6550 4.4398 7.7132 8.1234 8.9345 15.8476 19.0298 19.9027
20.3425
k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev):
0.0190 1.4890 4.8524 6.2912 11.6876 16.1088 18.0829 21.7708
22.7836
k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev):
-1.9387 2.2522 6.9669 8.4705 12.3543 14.7528 18.4683 19.3532
20.3232
k = 0.6241-0.0000-0.2788 ( 510 PWs) bands (ev):
-0.7535 3.6149 4.1510 7.4169 8.2539 15.1637 20.3967 21.3989
24.1910
k = 0.0000 0.0000 0.5018 ( 522 PWs) bands (ev):
-2.6065 1.8917 11.1037 11.1037 13.1467 13.1467 14.2214 15.5715
23.2768
k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev):
-0.4071 0.8158 5.5700 9.1249 10.6504 15.7482 18.3167 20.9340
21.9395
the Fermi energy is 13.4369 ev
! total energy = -25.40150703 Ry
Harris-Foulkes estimate = -25.40169946 Ry
estimated scf accuracy < 7.5E-10 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 -0.00000000 0.00001125
atom 2 type 1 force = -0.00000000 0.00000000 -0.00001125
Total force = 0.000016 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 499.89
0.00339810 -0.00000000 -0.00000000 499.88 -0.00 -0.00
-0.00000000 0.00339810 0.00000000 -0.00 499.88 0.00
-0.00000000 0.00000000 0.00339844 -0.00 0.00 499.93
Wentzcovitch Damped Cell Dynamics Minimization:
convergence achieved, Efinal= -25.40150703
------------------------------------------------------------------------
Final estimate of lattice vectors (input alat units)
0.534097885 -0.000000000 0.747242343
-0.267048837 0.462542280 0.747242408
-0.267048837 -0.462542280 0.747242408
final unit-cell volume = 190.7970 (a.u.)^3
input alat = 7.0103 (a.u.)
Begin final coordinates
new unit-cell volume = 190.79700 a.u.^3 ( 28.27320 Ang^3 )
density = 8.79804 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.534097885 -0.000000000 0.747242343
-0.267048837 0.462542280 0.747242408
-0.267048837 -0.462542280 0.747242408
ATOMIC_POSITIONS (crystal)
As 0.249997399 0.249997407 0.249997407
As -0.249997399 -0.249997407 -0.249997407
End final coordinates
Writing output data file pwscf.save
init_run : 0.24s CPU 0.24s WALL ( 1 calls)
electrons : 15.80s CPU 16.11s WALL ( 22 calls)
update_pot : 3.51s CPU 3.52s WALL ( 21 calls)
forces : 1.42s CPU 1.44s WALL ( 22 calls)
stress : 2.97s CPU 2.99s WALL ( 22 calls)
Called by init_run:
wfcinit : 0.04s CPU 0.05s WALL ( 1 calls)
potinit : 0.06s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 13.31s CPU 13.48s WALL ( 96 calls)
sum_band : 2.18s CPU 2.22s WALL ( 96 calls)
v_of_rho : 0.24s CPU 0.24s WALL ( 107 calls)
mix_rho : 0.07s CPU 0.06s WALL ( 96 calls)
Called by c_bands:
init_us_2 : 0.32s CPU 0.32s WALL ( 2370 calls)
cegterg : 13.07s CPU 13.25s WALL ( 960 calls)
Called by sum_band:
Called by *egterg:
h_psi : 10.68s CPU 10.85s WALL ( 3286 calls)
g_psi : 0.08s CPU 0.08s WALL ( 2316 calls)
cdiaghg : 0.70s CPU 0.62s WALL ( 2956 calls)
Called by h_psi:
h_psi:pot : 10.62s CPU 10.81s WALL ( 3286 calls)
h_psi:calbec : 0.25s CPU 0.23s WALL ( 3286 calls)
vloc_psi : 10.19s CPU 10.38s WALL ( 3286 calls)
add_vuspsi : 0.17s CPU 0.19s WALL ( 3286 calls)
General routines
calbec : 0.32s CPU 0.32s WALL ( 4386 calls)
fft : 0.15s CPU 0.17s WALL ( 559 calls)
fftw : 11.19s CPU 11.24s WALL ( 55992 calls)
PWSCF : 25.31s CPU 25.76s WALL
This run was terminated on: 10:19:15 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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