scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/tests/vc-relax2.ref

4792 lines
158 KiB
Plaintext
Raw Blame History

Program PWSCF v.3.2cvs starts ...
Today is 4Sep2007 at 22:17:23
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
bravais-lattice index = 0
lattice parameter (a_0) = 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 (1100)
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 a_0)
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/a_0)
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 As.gon.UPF
Pseudo is Norm-conserving, Zval = 5.0
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
As 5.00 0.08218 As( 1.00)
cell mass = 0.00700 AMU/(a.u.)^2
4 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 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= 20 gaussian broad. (Ry)= 0.0050 ngauss = 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.1534638), wk = 0.0625000
k( 2) = ( -0.1436461 -0.2488023 0.2557731), wk = 0.1250000
k( 3) = ( 0.2872922 0.4976046 -0.0511547), wk = 0.1250000
k( 4) = ( 0.1436461 0.2488023 0.0511546), wk = 0.1250000
k( 5) = ( -0.2872922 0.0000000 0.3580823), wk = 0.0625000
k( 6) = ( 0.1436461 0.7464070 0.0511546), wk = 0.1250000
k( 7) = ( 0.0000000 0.4976046 0.1534638), wk = 0.1250000
k( 8) = ( 0.5745844 0.0000000 -0.2557731), wk = 0.0625000
k( 9) = ( 0.4309383 -0.2488023 -0.1534639), wk = 0.1250000
k( 10) = ( 0.2872922 0.0000000 -0.0511547), wk = 0.0625000
k( 11) = ( 0.2872922 0.0000000 0.2557730), wk = 0.0625000
k( 12) = ( 0.1436461 -0.2488023 0.3580822), wk = 0.1250000
k( 13) = ( 0.5745844 0.4976046 0.0511545), wk = 0.1250000
k( 14) = ( 0.4309383 0.2488023 0.1534638), wk = 0.1250000
k( 15) = ( 0.0000000 0.0000000 0.4603915), wk = 0.0625000
k( 16) = ( 0.4309383 0.7464070 0.1534638), wk = 0.1250000
k( 17) = ( 0.2872922 0.4976046 0.2557730), wk = 0.1250000
k( 18) = ( 0.8618766 0.0000000 -0.1534640), wk = 0.0625000
k( 19) = ( 0.7182305 -0.2488023 -0.0511547), wk = 0.1250000
k( 20) = ( 0.5745844 0.0000000 0.0511545), wk = 0.0625000
G cutoff = 124.4853 ( 4159 G-vectors) FFT grid: ( 24, 24, 24)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.07 Mb ( 531, 9)
NL pseudopotentials 0.06 Mb ( 531, 8)
Each V/rho on FFT grid 0.21 Mb ( 13824)
Each G-vector array 0.03 Mb ( 4159)
G-vector shells 0.03 Mb ( 4159)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.29 Mb ( 531, 36)
Each subspace H/S matrix 0.02 Mb ( 36, 36)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 9)
Arrays for rho mixing 1.69 Mb ( 13824, 8)
Initial potential from superposition of free atoms
starting charge 9.99960, renormalised to 10.00000
Starting wfc are 8 atomic + 1 random wfc
total cpu time spent up to now is 0.83 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.54E-04, avg # of iterations = 1.5
total cpu time spent up to now is 3.11 secs
total energy = -25.43995280 Ry
Harris-Foulkes estimate = -25.49930778 Ry
estimated scf accuracy < 0.01555924 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 3.95 secs
total energy = -25.44008125 Ry
Harris-Foulkes estimate = -25.44026342 Ry
estimated scf accuracy < 0.00088666 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.87E-06, avg # of iterations = 2.0
total cpu time spent up to now is 4.84 secs
total energy = -25.44011497 Ry
Harris-Foulkes estimate = -25.44011638 Ry
estimated scf accuracy < 0.00000527 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.27E-08, avg # of iterations = 3.2
total cpu time spent up to now is 6.07 secs
total energy = -25.44012208 Ry
Harris-Foulkes estimate = -25.44012238 Ry
estimated scf accuracy < 0.00000065 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.46E-09, avg # of iterations = 1.4
total cpu time spent up to now is 6.93 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1535 ( 531 PWs) bands (ev):
-6.9960 4.5197 5.9668 5.9668 8.4360 11.0403 11.7601 11.7602
16.5645
k =-0.1436-0.2488 0.2558 ( 522 PWs) bands (ev):
-5.9249 0.3917 5.3512 5.6502 9.2996 10.5303 11.7005 13.5632
15.7167
k = 0.2873 0.4976-0.0512 ( 520 PWs) bands (ev):
-4.3489 -2.4704 4.7884 6.1554 7.8796 10.8149 12.5849 13.8261
17.7263
k = 0.1436 0.2488 0.0512 ( 525 PWs) bands (ev):
-6.3694 1.3043 4.9860 7.1721 8.5435 10.8049 12.4702 13.9612
15.3511
k =-0.2873 0.0000 0.3581 ( 519 PWs) bands (ev):
-5.5427 1.1265 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 2.3271 4.2466 8.0539 11.6204 13.3234 15.7203
17.3490
k = 0.0000 0.4976 0.1535 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304
16.0962
k = 0.5746 0.0000-0.2558 ( 510 PWs) bands (ev):
-4.0541 -1.5061 3.7084 3.7296 6.0243 10.0593 15.9112 17.7151
18.4776
k = 0.4309-0.2488-0.1535 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304
16.0962
k = 0.2873 0.0000-0.0512 ( 525 PWs) bands (ev):
-6.3694 1.3043 4.9860 7.1721 8.5435 10.8049 12.4702 13.9612
15.3511
k = 0.2873 0.0000 0.2558 ( 522 PWs) bands (ev):
-5.9249 0.3917 5.3512 5.6502 9.2996 10.5303 11.7005 13.5632
15.7167
k = 0.1436-0.2488 0.3581 ( 519 PWs) bands (ev):
-5.5427 1.1265 3.5658 4.2978 7.5159 10.4217 13.7076 13.7746
16.9045
k = 0.5746 0.4976 0.0512 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3271 4.2466 8.0539 11.6204 13.3234 15.7203
17.3490
k = 0.4309 0.2488 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 = 0.0000 0.0000 0.4604 ( 522 PWs) bands (ev):
-5.8585 0.8361 5.8840 5.8840 7.4114 10.0627 10.0627 12.1192
17.3944
k = 0.4309 0.7464 0.1535 ( 520 PWs) bands (ev):
-4.8492 -0.0498 2.4338 4.7831 7.5088 11.6829 12.0642 14.4761
17.7700
k = 0.2873 0.4976 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 = 0.8619 0.0000-0.1535 ( 520 PWs) bands (ev):
-4.8492 -0.0498 2.4338 4.7831 7.5088 11.6829 12.0642 14.4760
17.7701
k = 0.7182-0.2488-0.0512 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3271 4.2466 8.0539 11.6204 13.3234 15.7203
17.3490
k = 0.5746 0.0000 0.0512 ( 520 PWs) bands (ev):
-4.3489 -2.4704 4.7884 6.1554 7.8796 10.8149 12.5849 13.8261
17.7263
the Fermi energy is 10.0033 ev
! total energy = -25.44012216 Ry
Harris-Foulkes estimate = -25.44012216 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000070 0.00000000 -0.12659883
atom 2 type 1 force = 0.00000070 0.00000000 0.12659883
Total force = 0.179038 Total SCF correction = 0.000023
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 217.51
0.00172368 -0.00000000 -0.00000000 253.56 -0.00 -0.00
-0.00000000 0.00172371 0.00000000 -0.00 253.57 0.00
-0.00000000 0.00000000 0.00098849 -0.00 0.00 145.41
Wentzcovitch Damped Cell-Dynamics Minimization
convergence thresholds: EPSE = 0.10E-03 EPSF = 0.10E-02 EPSP = 0.50E+00
Entering Dynamics; it = 1 time = 0.00000 pico-seconds
new lattice vectors (alat unit) :
0.570817498 0.000000000 0.795711936
-0.285408581 0.494342548 0.795711949
-0.285408581 -0.494342548 0.795711949
new unit-cell volume = 232.0699 (a.u.)^3
new positions in cryst coord
As 0.288386129 0.288386166 0.288386166
As -0.288386129 -0.288386166 -0.288386166
new positions in cart coord (alat unit)
As 0.000000076 0.000000000 0.688416922
As -0.000000076 -0.000000000 -0.688416922
Ekin = 0.00000000 Ry T = 0.0 K Etot = -24.60612480
CELL_PARAMETERS (alat)
0.570817498 0.000000000 0.795711936
-0.285408581 0.494342548 0.795711949
-0.285408581 -0.494342548 0.795711949
ATOMIC_POSITIONS (crystal)
As 0.288386129 0.288386166 0.288386166
As -0.288386129 -0.288386166 -0.288386166
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW K-POINTS
0.0000000 -0.0000000 0.1570920 0.0625000
-0.1459895 -0.2528611 0.2618201 0.1250000
0.2919790 0.5057222 -0.0523640 0.1250000
0.1459895 0.2528611 0.0523640 0.1250000
-0.2919790 -0.0000000 0.3665481 0.0625000
0.1459895 0.7585833 0.0523640 0.1250000
0.0000000 0.5057222 0.1570920 0.1250000
0.5839579 0.0000000 -0.2618201 0.0625000
0.4379684 -0.2528611 -0.1570921 0.1250000
0.2919790 0.0000000 -0.0523640 0.0625000
0.2919790 -0.0000000 0.2618200 0.0625000
0.1459895 -0.2528611 0.3665480 0.1250000
0.5839579 0.5057222 0.0523639 0.1250000
0.4379684 0.2528611 0.1570920 0.1250000
0.0000000 -0.0000000 0.4712761 0.0625000
0.4379684 0.7585833 0.1570920 0.1250000
0.2919790 0.5057222 0.2618200 0.1250000
0.8759369 0.0000000 -0.1570921 0.0625000
0.7299474 -0.2528611 -0.0523641 0.1250000
0.5839579 0.0000000 0.0523639 0.0625000
extrapolated charge 9.42690, renormalised to 10.00000
total cpu time spent up to now is 8.23 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
total cpu time spent up to now is 10.06 secs
total energy = -25.42251788 Ry
Harris-Foulkes estimate = -25.06268609 Ry
estimated scf accuracy < 0.00179453 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 11.47 secs
total energy = -25.42512921 Ry
Harris-Foulkes estimate = -25.42560308 Ry
estimated scf accuracy < 0.00109859 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 12.31 secs
total energy = -25.42510288 Ry
Harris-Foulkes estimate = -25.42518715 Ry
estimated scf accuracy < 0.00020011 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 13.14 secs
total energy = -25.42509437 Ry
Harris-Foulkes estimate = -25.42511586 Ry
estimated scf accuracy < 0.00003627 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 14.32 secs
total energy = -25.42510746 Ry
Harris-Foulkes estimate = -25.42510767 Ry
estimated scf accuracy < 0.00000105 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.05E-08, avg # of iterations = 1.1
total cpu time spent up to now is 15.16 secs
total energy = -25.42510719 Ry
Harris-Foulkes estimate = -25.42510748 Ry
estimated scf accuracy < 0.00000055 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.47E-09, avg # of iterations = 2.0
total cpu time spent up to now is 16.08 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 2.1079 5.6819 8.0028 9.2885 11.8007 13.4880 14.9501
16.2973
k =-0.2920-0.0000 0.3665 ( 519 PWs) bands (ev):
-5.0655 1.9296 4.1046 4.9089 8.1218 11.2893 14.7604 14.8740
17.7933
k = 0.1460 0.7586 0.0524 ( 510 PWs) bands (ev):
-3.2392 -1.1978 2.7938 4.7677 8.8006 12.5747 14.1899 16.8468
18.4537
k = 0.0000 0.5057 0.1571 ( 521 PWs) bands (ev):
-4.2437 -0.8136 3.5839 7.2970 8.5969 13.2110 14.1763 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 10.8967 16.9763 18.8839
19.6708
k = 0.4380-0.2529-0.1571 ( 521 PWs) bands (ev):
-4.2437 -0.8136 3.5839 7.2970 8.5969 13.2110 14.1763 14.3181
17.0482
k = 0.2920 0.0000-0.0524 ( 525 PWs) bands (ev):
-5.9918 2.1079 5.6819 8.0028 9.2885 11.8007 13.4880 14.9501
16.2973
k = 0.2920-0.0000 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 = 0.1460-0.2529 0.3665 ( 519 PWs) bands (ev):
-5.0655 1.9296 4.1046 4.9089 8.1218 11.2893 14.7604 14.8740
17.7933
k = 0.5840 0.5057 0.0524 ( 510 PWs) bands (ev):
-3.2392 -1.1978 2.7938 4.7677 8.8006 12.5747 14.1899 16.8468
18.4537
k = 0.4380 0.2529 0.1571 ( 521 PWs) bands (ev):
-4.2437 -0.8136 3.5839 7.2970 8.5969 13.2110 14.1763 14.3181
17.0482
k = 0.0000-0.0000 0.4713 ( 522 PWs) bands (ev):
-5.3526 1.3108 6.6337 6.6337 8.4953 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 12.8746 15.6037
18.6690
k = 0.2920 0.5057 0.2618 ( 510 PWs) bands (ev):
-3.4959 -0.8305 4.2046 4.2949 6.6035 10.8967 16.9763 18.8839
19.6708
k = 0.8759 0.0000-0.1571 ( 520 PWs) bands (ev):
-4.2571 0.5261 2.8789 5.4510 8.2022 12.7724 12.8746 15.6037
18.6690
k = 0.7299-0.2529-0.0524 ( 510 PWs) bands (ev):
-3.2392 -1.1978 2.7938 4.7677 8.8006 12.5747 14.1899 16.8468
18.4537
k = 0.5840 0.0000 0.0524 ( 520 PWs) bands (ev):
-3.8388 -1.9396 5.5141 6.8119 8.6766 11.8382 13.2939 14.7676
18.8229
the Fermi energy is 10.7136 ev
! total energy = -25.42510726 Ry
Harris-Foulkes estimate = -25.42510726 Ry
estimated scf accuracy < 4.2E-10 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000014 0.00000000 -0.13714980
atom 2 type 1 force = -0.00000014 -0.00000000 0.13714980
Total force = 0.193959 Total SCF correction = 0.000003
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 299.80
0.00234213 -0.00000000 -0.00000000 344.54 -0.00 -0.00
0.00000000 0.00234213 0.00000000 0.00 344.54 0.00
-0.00000000 0.00000000 0.00142965 -0.00 0.00 210.31
Entering Dynamics; it = 2 time = 0.00726 pico-seconds
new lattice vectors (alat unit) :
0.551670568 0.000000000 0.751638474
-0.275835164 0.477760963 0.751638517
-0.275835164 -0.477760963 0.751638517
new unit-cell volume = 204.7563 (a.u.)^3
new positions in cryst coord
As 0.283819437 0.283819500 0.283819500
As -0.283819437 -0.283819500 -0.283819500
new positions in cart coord (alat unit)
As 0.000000034 0.000000000 0.639988945
As -0.000000034 -0.000000000 -0.639988945
Ekin = 0.03043283 Ry T = 1067.8 K Etot = -24.60588470
CELL_PARAMETERS (alat)
0.551670568 0.000000000 0.751638474
-0.275835164 0.477760963 0.751638517
-0.275835164 -0.477760963 0.751638517
ATOMIC_POSITIONS (crystal)
As 0.283819437 0.283819500 0.283819500
As -0.283819437 -0.283819500 -0.283819500
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW K-POINTS
0.0000000 -0.0000000 0.1663033 0.0625000
-0.1510563 -0.2616371 0.2771723 0.1250000
0.3021127 0.5232742 -0.0554345 0.1250000
0.1510564 0.2616371 0.0554344 0.1250000
-0.3021127 -0.0000000 0.3880412 0.0625000
0.1510564 0.7849113 0.0554344 0.1250000
0.0000000 0.5232742 0.1663033 0.1250000
0.6042254 0.0000000 -0.2771723 0.0625000
0.4531691 -0.2616371 -0.1663034 0.1250000
0.3021127 0.0000000 -0.0554345 0.0625000
0.3021127 -0.0000000 0.2771722 0.0625000
0.1510564 -0.2616371 0.3880411 0.1250000
0.6042254 0.5232742 0.0554344 0.1250000
0.4531691 0.2616371 0.1663033 0.1250000
0.0000000 -0.0000000 0.4989100 0.0625000
0.4531691 0.7849113 0.1663033 0.1250000
0.3021127 0.5232742 0.2771722 0.1250000
0.9063381 0.0000000 -0.1663034 0.0625000
0.7552818 -0.2616371 -0.0554345 0.1250000
0.6042254 0.0000000 0.0554344 0.0625000
extrapolated charge 8.66610, renormalised to 10.00000
total cpu time spent up to now is 17.39 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.3
total cpu time spent up to now is 19.45 secs
total energy = -25.36408969 Ry
Harris-Foulkes estimate = -24.44605472 Ry
estimated scf accuracy < 0.00992653 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 20.77 secs
total energy = -25.37482417 Ry
Harris-Foulkes estimate = -25.37663922 Ry
estimated scf accuracy < 0.00396947 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 21.61 secs
total energy = -25.37481230 Ry
Harris-Foulkes estimate = -25.37508179 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 = 1.6
total cpu time spent up to now is 22.49 secs
total energy = -25.37485515 Ry
Harris-Foulkes estimate = -25.37487203 Ry
estimated scf accuracy < 0.00003006 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.01E-07, avg # of iterations = 3.0
total cpu time spent up to now is 23.68 secs
total energy = -25.37487528 Ry
Harris-Foulkes estimate = -25.37487572 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 24.52 secs
total energy = -25.37487452 Ry
Harris-Foulkes estimate = -25.37487531 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 25.43 secs
End of self-consistent calculation
k = 0.0000-0.0000 0.1663 ( 531 PWs) bands (ev):
-5.7521 7.8338 8.5868 8.5868 11.9288 14.4502 14.8759 14.8759
18.9892
k =-0.1511-0.2616 0.2772 ( 522 PWs) bands (ev):
-4.4519 2.6123 7.7420 8.4914 12.4618 13.8090 14.0228 17.0351
18.9846
k = 0.3021 0.5233-0.0554 ( 520 PWs) bands (ev):
-2.6091 -0.6674 7.3475 8.4666 10.5624 14.3994 14.9542 17.1995
21.5210
k = 0.1511 0.2616 0.0554 ( 525 PWs) bands (ev):
-5.0747 4.0436 7.3981 9.9345 11.2209 14.2878 15.9992 17.3216
18.6785
k =-0.3021-0.0000 0.3880 ( 519 PWs) bands (ev):
-3.8809 3.8726 5.5015 6.3824 9.5204 13.3531 17.1251 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 16.2291 19.6612
21.1951
k = 0.0000 0.5233 0.1663 ( 521 PWs) bands (ev):
-3.1143 0.7704 5.0752 8.7028 10.7186 15.3243 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 21.5426
22.6478
k = 0.4532-0.2616-0.1663 ( 521 PWs) bands (ev):
-3.1143 0.7704 5.0752 8.7028 10.7186 15.3243 16.4731 16.9499
19.3900
k = 0.3021 0.0000-0.0554 ( 525 PWs) bands (ev):
-5.0747 4.0436 7.3981 9.9345 11.2209 14.2878 15.9992 17.3216
18.6785
k = 0.3021-0.0000 0.2772 ( 522 PWs) bands (ev):
-4.4519 2.6123 7.7420 8.4914 12.4618 13.8090 14.0228 17.0351
18.9846
k = 0.1511-0.2616 0.3880 ( 519 PWs) bands (ev):
-3.8809 3.8726 5.5015 6.3824 9.5204 13.3531 17.1251 17.6971
19.8894
k = 0.6042 0.5233 0.0554 ( 510 PWs) bands (ev):
-1.7311 0.2575 3.9257 6.0695 10.6630 14.7796 16.2291 19.6612
21.1951
k = 0.4532 0.2616 0.1663 ( 521 PWs) bands (ev):
-3.1143 0.7704 5.0752 8.7028 10.7186 15.3243 16.4731 16.9499
19.3900
k = 0.0000-0.0000 0.4989 ( 522 PWs) bands (ev):
-4.0635 2.4507 8.4749 8.4749 11.0475 12.4211 12.4211 15.0027
21.1259
k = 0.4532 0.7849 0.1663 ( 520 PWs) bands (ev):
-2.7177 1.7925 4.0294 7.0848 9.8128 14.7736 15.3922 18.3782
20.8064
k = 0.3021 0.5233 0.2772 ( 510 PWs) bands (ev):
-2.1291 0.8631 5.3188 5.7175 8.0225 12.9694 19.5360 21.5426
22.6478
k = 0.9063 0.0000-0.1663 ( 520 PWs) bands (ev):
-2.7177 1.7925 4.0294 7.0848 9.8128 14.7737 15.3922 18.3782
20.8064
k = 0.7553-0.2616-0.0554 ( 510 PWs) bands (ev):
-1.7311 0.2575 3.9257 6.0695 10.6630 14.7796 16.2291 19.6612
21.1951
k = 0.6042 0.0000 0.0554 ( 520 PWs) bands (ev):
-2.6091 -0.6673 7.3475 8.4666 10.5623 14.3994 14.9541 17.1995
21.5210
the Fermi energy is 12.4553 ev
! total energy = -25.37487471 Ry
Harris-Foulkes estimate = -25.37487471 Ry
estimated scf accuracy < 6.5E-10 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000177 0.00000000 -0.15968946
atom 2 type 1 force = -0.00000177 -0.00000000 0.15968946
Total force = 0.225835 Total SCF correction = 0.000011
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 521.23
0.00397352 -0.00000000 0.00000001 584.53 -0.00 0.00
-0.00000000 0.00397359 -0.00000000 -0.00 584.53 -0.00
0.00000001 -0.00000000 0.00268273 0.00 -0.00 394.64
Entering Dynamics; it = 3 time = 0.01452 pico-seconds
new lattice vectors (alat unit) :
0.557921992 0.000000000 0.696904431
-0.278960717 0.483175239 0.696904380
-0.278960717 -0.483175239 0.696904380
new unit-cell volume = 194.1731 (a.u.)^3
new positions in cryst coord
As 0.275031746 0.275031680 0.275031680
As -0.275031746 -0.275031680 -0.275031680
new positions in cart coord (alat unit)
As 0.000000190 0.000000000 0.575012408
As -0.000000190 -0.000000000 -0.575012408
Ekin = 0.07434759 Ry T = 1838.2 K Etot = -24.60457459
CELL_PARAMETERS (alat)
0.557921992 0.000000000 0.696904431
-0.278960717 0.483175239 0.696904380
-0.278960717 -0.483175239 0.696904380
ATOMIC_POSITIONS (crystal)
As 0.275031746 0.275031680 0.275031680
As -0.275031746 -0.275031680 -0.275031680
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW K-POINTS
-0.0000000 -0.0000000 0.1793646 0.0625000
-0.1493638 -0.2587053 0.2989411 0.1250000
0.2987276 0.5174106 -0.0597883 0.1250000
0.1493638 0.2587053 0.0597882 0.1250000
-0.2987277 -0.0000000 0.4185176 0.0625000
0.1493638 0.7761159 0.0597882 0.1250000
-0.0000000 0.5174106 0.1793646 0.1250000
0.5974553 0.0000000 -0.2989412 0.0625000
0.4480915 -0.2587053 -0.1793648 0.1250000
0.2987276 0.0000000 -0.0597883 0.0625000
0.2987276 -0.0000000 0.2989410 0.0625000
0.1493638 -0.2587053 0.4185174 0.1250000
0.5974553 0.5174106 0.0597881 0.1250000
0.4480915 0.2587053 0.1793645 0.1250000
-0.0000000 -0.0000000 0.5380939 0.0625000
0.4480915 0.7761159 0.1793645 0.1250000
0.2987276 0.5174106 0.2989410 0.1250000
0.8961829 0.0000000 -0.1793649 0.0625000
0.7468191 -0.2587053 -0.0597884 0.1250000
0.5974553 0.0000000 0.0597881 0.0625000
extrapolated charge 9.45498, renormalised to 10.00000
total cpu time spent up to now is 26.73 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.4
total cpu time spent up to now is 28.99 secs
total energy = -25.37635613 Ry
Harris-Foulkes estimate = -24.96966415 Ry
estimated scf accuracy < 0.00119038 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.19E-05, avg # of iterations = 2.5
total cpu time spent up to now is 30.24 secs
total energy = -25.37727052 Ry
Harris-Foulkes estimate = -25.37745389 Ry
estimated scf accuracy < 0.00043015 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 31.08 secs
total energy = -25.37726209 Ry
Harris-Foulkes estimate = -25.37729308 Ry
estimated scf accuracy < 0.00006045 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.05E-07, avg # of iterations = 2.1
total cpu time spent up to now is 32.13 secs
total energy = -25.37727258 Ry
Harris-Foulkes estimate = -25.37727441 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 32.99 secs
total energy = -25.37727277 Ry
Harris-Foulkes estimate = -25.37727289 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.03E-09, avg # of iterations = 2.9
total cpu time spent up to now is 34.11 secs
End of self-consistent calculation
k =-0.0000-0.0000 0.1794 ( 531 PWs) bands (ev):
-5.0852 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 14.7039 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 16.3549 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 18.3699
19.7813
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 21.3696
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
20.1849
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 = 0.4481-0.2587-0.1794 ( 521 PWs) bands (ev):
-2.4438 1.5768 6.2759 9.1443 12.3621 16.0874 18.0383 18.2197
20.1848
k = 0.2987 0.0000-0.0598 ( 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 0.2989 ( 522 PWs) bands (ev):
-3.6669 3.1355 9.4105 10.0630 13.1269 13.8912 14.7038 17.9083
19.2387
k = 0.1494-0.2587 0.4185 ( 519 PWs) bands (ev):
-2.8981 4.8664 6.6617 6.8556 9.6824 14.6638 17.9194 18.3698
19.7813
k = 0.5975 0.5174 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 = 0.4481 0.2587 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 =-0.0000-0.0000 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):
-1.0541 2.0706 4.7416 7.8235 9.8855 14.9307 16.0220 19.6201
21.8487
k = 0.2987 0.5174 0.2989 ( 510 PWs) bands (ev):
-1.2505 2.3615 5.4550 6.2491 8.4988 14.8781 20.4966 21.9122
23.5508
k = 0.8962 0.0000-0.1794 ( 520 PWs) bands (ev):
-1.0541 2.0706 4.7416 7.8235 9.8855 14.9307 16.0220 19.6201
21.8487
k = 0.7468-0.2587-0.0598 ( 510 PWs) bands (ev):
-0.5112 0.8923 4.4668 6.9922 11.6114 15.1285 17.1060 21.3695
22.2617
k = 0.5975 0.0000 0.0598 ( 520 PWs) bands (ev):
-1.8905 0.0326 8.6120 9.8052 11.1187 15.2829 16.0062 19.1708
22.8104
the Fermi energy is 13.1129 ev
! total energy = -25.37727283 Ry
Harris-Foulkes estimate = -25.37727284 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000226 0.00000000 -0.09622747
atom 2 type 1 force = -0.00000226 -0.00000000 0.09622747
Total force = 0.136086 Total SCF correction = 0.000088
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 558.35
0.00376439 0.00000000 0.00000001 553.76 0.00 0.00
0.00000000 0.00376451 0.00000000 0.00 553.78 0.00
0.00000001 -0.00000000 0.00385784 0.00 -0.00 567.51
Entering Dynamics; it = 4 time = 0.02178 pico-seconds
new lattice vectors (alat unit) :
0.564948187 0.000000000 0.730143343
-0.282473627 0.489261090 0.730143095
-0.282473627 -0.489261090 0.730143095
new unit-cell volume = 208.5907 (a.u.)^3
new positions in cryst coord
As 0.262508384 0.262507987 0.262507987
As -0.262508384 -0.262507987 -0.262507987
new positions in cart coord (alat unit)
As 0.000000469 0.000000000 0.575005536
As -0.000000469 -0.000000000 -0.575005536
Ekin = 0.10396636 Ry T = 2441.4 K Etot = -24.61332553
CELL_PARAMETERS (alat)
0.564948187 0.000000000 0.730143343
-0.282473627 0.489261090 0.730143095
-0.282473627 -0.489261090 0.730143095
ATOMIC_POSITIONS (crystal)
As 0.262508384 0.262507987 0.262507987
As -0.262508384 -0.262507987 -0.262507987
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW K-POINTS
-0.0000001 0.0000000 0.1711993 0.0625000
-0.1475063 -0.2554873 0.2853322 0.1250000
0.2950125 0.5109746 -0.0570666 0.1250000
0.1475062 0.2554873 0.0570664 0.1250000
-0.2950126 -0.0000000 0.3994652 0.0625000
0.1475062 0.7664619 0.0570664 0.1250000
-0.0000001 0.5109746 0.1711993 0.1250000
0.5900250 0.0000000 -0.2853324 0.0625000
0.4425188 -0.2554873 -0.1711995 0.1250000
0.2950125 0.0000000 -0.0570666 0.0625000
0.2950124 0.0000000 0.2853320 0.0625000
0.1475061 -0.2554873 0.3994650 0.1250000
0.5900249 0.5109746 0.0570662 0.1250000
0.4425187 0.2554873 0.1711991 0.1250000
-0.0000002 -0.0000000 0.5135979 0.0625000
0.4425187 0.7664619 0.1711991 0.1250000
0.2950124 0.5109746 0.2853320 0.1250000
0.8850375 0.0000000 -0.1711997 0.0625000
0.7375312 -0.2554873 -0.0570667 0.1250000
0.5900249 0.0000000 0.0570662 0.0625000
extrapolated charge 10.69116, renormalised to 10.00000
total cpu time spent up to now is 35.42 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 8.6
total cpu time spent up to now is 37.78 secs
total energy = -25.43947920 Ry
Harris-Foulkes estimate = -25.95110666 Ry
estimated scf accuracy < 0.00169029 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.69E-05, avg # of iterations = 3.0
total cpu time spent up to now is 39.05 secs
total energy = -25.44104355 Ry
Harris-Foulkes estimate = -25.44125369 Ry
estimated scf accuracy < 0.00052919 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 39.89 secs
total energy = -25.44103753 Ry
Harris-Foulkes estimate = -25.44107132 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 = 2.0
total cpu time spent up to now is 40.81 secs
total energy = -25.44104683 Ry
Harris-Foulkes estimate = -25.44104707 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 = 2.8
total cpu time spent up to now is 41.92 secs
total energy = -25.44104733 Ry
Harris-Foulkes estimate = -25.44104744 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 = 2.0
total cpu time spent up to now is 42.90 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 9.9165 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 8.6342 9.7454 13.3450 14.6560 16.6038
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 6.1760 6.4418 8.0637 14.3237 16.7203 17.1116
17.6521
k = 0.1475 0.7665 0.0571 ( 510 PWs) bands (ev):
-1.0182 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
18.2611
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 19.3428
21.6750
k = 0.4425-0.2555-0.1712 ( 521 PWs) bands (ev):
-2.8318 0.9061 5.8091 7.7148 11.1288 14.0121 16.5949 17.1005
18.2610
k = 0.2950 0.0000-0.0571 ( 525 PWs) bands (ev):
-4.7882 4.1498 7.7366 9.2808 11.2219 14.5614 15.9192 16.5758
17.7303
k = 0.2950 0.0000 0.2853 ( 522 PWs) bands (ev):
-4.0360 2.3472 8.0024 9.9164 11.8784 11.9248 13.2232 17.3388
18.1940
k = 0.1475-0.2555 0.3995 ( 519 PWs) bands (ev):
-3.3248 3.4960 6.1759 6.4418 8.0637 14.3237 16.7203 17.1116
17.6521
k = 0.5900 0.5110 0.0571 ( 510 PWs) bands (ev):
-1.0183 0.2429 3.9126 5.8016 10.2888 13.9946 16.2375 19.8681
20.0872
k = 0.4425 0.2555 0.1712 ( 521 PWs) bands (ev):
-2.8318 0.9061 5.8090 7.7148 11.1288 14.0121 16.5948 17.1006
18.2610
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 8.8241 13.6713 15.1519 18.4072
20.3389
k = 0.2950 0.5110 0.2853 ( 510 PWs) bands (ev):
-1.7757 2.0161 3.9183 5.8560 7.2753 14.1796 18.5886 19.3428
21.6749
k = 0.8850 0.0000-0.1712 ( 520 PWs) bands (ev):
-1.3686 0.4989 4.3931 7.4238 8.8240 13.6713 15.1519 18.4073
20.3389
k = 0.7375-0.2555-0.0571 ( 510 PWs) bands (ev):
-1.0183 0.2429 3.9126 5.8016 10.2888 13.9945 16.2375 19.8681
20.0872
k = 0.5900 0.0000 0.0571 ( 520 PWs) bands (ev):
-2.2300 -0.6489 8.2187 8.6343 9.7454 13.3450 14.6560 16.6039
21.9442
the Fermi energy is 11.8653 ev
! total energy = -25.44104735 Ry
Harris-Foulkes estimate = -25.44104737 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000339 -0.00000000 -0.02044824
atom 2 type 1 force = 0.00000339 0.00000000 0.02044824
Total force = 0.028918 Total SCF correction = 0.000106
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 325.27
0.00204475 0.00000000 0.00000006 300.79 0.00 0.01
0.00000000 0.00204490 0.00000000 0.00 300.81 0.00
0.00000006 0.00000000 0.00254381 0.01 0.00 374.21
Entering Dynamics; it = 5 time = 0.02904 pico-seconds
new lattice vectors (alat unit) :
0.560390404 0.000000000 0.734538223
-0.280194695 0.485313586 0.734537284
-0.280194695 -0.485313586 0.734537284
new unit-cell volume = 206.4737 (a.u.)^3
new positions in cryst coord
As 0.249599228 0.249598746 0.249598746
As -0.249599228 -0.249598746 -0.249598746
new positions in cart coord (alat unit)
As 0.000000523 0.000000000 0.550019343
As -0.000000523 -0.000000000 -0.550019343
Ekin = 0.12667690 Ry T = 2942.2 K Etot = -24.60538508
CELL_PARAMETERS (alat)
0.560390404 0.000000000 0.734538223
-0.280194695 0.485313586 0.734537284
-0.280194695 -0.485313586 0.734537284
ATOMIC_POSITIONS (crystal)
As 0.249599228 0.249598746 0.249598746
As -0.249599228 -0.249598746 -0.249598746
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW K-POINTS
-0.0000002 -0.0000000 0.1701751 0.0625000
-0.1487063 -0.2575654 0.2836252 0.1250000
0.2974119 0.5151308 -0.0567252 0.1250000
0.1487059 0.2575654 0.0567250 0.1250000
-0.2974123 -0.0000000 0.3970753 0.0625000
0.1487059 0.7726963 0.0567250 0.1250000
-0.0000002 0.5151308 0.1701751 0.1250000
0.5948241 0.0000000 -0.2836254 0.0625000
0.4461180 -0.2575654 -0.1701753 0.1250000
0.2974119 0.0000000 -0.0567252 0.0625000
0.2974116 -0.0000000 0.2836250 0.0625000
0.1487055 -0.2575654 0.3970751 0.1250000
0.5948237 0.5151308 0.0567248 0.1250000
0.4461176 0.2575654 0.1701749 0.1250000
-0.0000006 -0.0000000 0.5105253 0.0625000
0.4461176 0.7726963 0.1701749 0.1250000
0.2974116 0.5151308 0.2836250 0.1250000
0.8922358 0.0000000 -0.1701755 0.0625000
0.7435298 -0.2575654 -0.0567254 0.1250000
0.5948237 0.0000000 0.0567248 0.0625000
extrapolated charge 9.89747, renormalised to 10.00000
total cpu time spent up to now is 44.21 secs
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 46.51 secs
total energy = -25.44089317 Ry
Harris-Foulkes estimate = -25.36551851 Ry
estimated scf accuracy < 0.00214388 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 47.34 secs
total energy = -25.44092767 Ry
Harris-Foulkes estimate = -25.44095365 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 48.18 secs
total energy = -25.44093228 Ry
Harris-Foulkes estimate = -25.44093254 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 = 3.0
total cpu time spent up to now is 49.40 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 9.8308 13.2370 14.9719 16.4847
22.0434
k = 0.1487 0.2576 0.0567 ( 525 PWs) bands (ev):
-4.6634 4.4108 8.0488 9.3082 11.3774 14.6194 16.6022 16.8621
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
17.6403
k = 0.1487 0.7727 0.0567 ( 510 PWs) bands (ev):
-0.7767 0.3999 4.0340 5.7798 10.4410 14.2194 16.5248 20.0466
20.5227
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):
-1.5944 2.5290 3.5903 6.1303 7.2824 14.4921 18.7182 19.2615
21.9625
k = 0.4461-0.2576-0.1702 ( 521 PWs) bands (ev):
-2.6694 1.1143 6.0966 7.6116 11.3804 13.8046 16.8634 17.5242
18.3130
k = 0.2974 0.0000-0.0567 ( 525 PWs) bands (ev):
-4.6634 4.4107 8.0488 9.3082 11.3775 14.6194 16.6021 16.8622
17.0344
k = 0.2974-0.0000 0.2836 ( 522 PWs) bands (ev):
-3.9035 2.5234 8.0021 10.9810 11.1823 12.1298 13.5198 17.9543
17.9838
k = 0.1487-0.2576 0.3971 ( 519 PWs) bands (ev):
-3.1794 3.5380 6.6153 6.7296 7.8243 14.8053 17.0245 17.5043
17.6402
k = 0.5948 0.5151 0.0567 ( 510 PWs) bands (ev):
-0.7767 0.3999 4.0340 5.7798 10.4411 14.2195 16.5249 20.0466
20.5226
k = 0.4461 0.2576 0.1702 ( 521 PWs) bands (ev):
-2.6694 1.1143 6.0966 7.6116 11.3804 13.8046 16.8633 17.5242
18.3129
k =-0.0000-0.0000 0.5105 ( 522 PWs) bands (ev):
-3.0064 1.4691 9.4445 9.4445 11.5032 11.5032 11.8450 13.2107
21.6660
k = 0.4461 0.7727 0.1702 ( 520 PWs) bands (ev):
-0.9277 0.1621 4.6222 7.7490 8.9776 13.8587 15.6740 18.7863
20.7189
k = 0.2974 0.5151 0.2836 ( 510 PWs) bands (ev):
-1.5945 2.5290 3.5903 6.1303 7.2825 14.4921 18.7182 19.2615
21.9625
k = 0.8922 0.0000-0.1702 ( 520 PWs) bands (ev):
-0.9278 0.1622 4.6222 7.7490 8.9776 13.8587 15.6740 18.7864
20.7189
k = 0.7435-0.2576-0.0567 ( 510 PWs) bands (ev):
-0.7767 0.4000 4.0340 5.7797 10.4411 14.2194 16.5249 20.0467
20.5226
k = 0.5948 0.0000 0.0567 ( 520 PWs) bands (ev):
-2.0235 -0.5316 8.6081 8.6991 9.8307 13.2370 14.9718 16.4848
22.0434
the Fermi energy is 11.5163 ev
! total energy = -25.44093309 Ry
Harris-Foulkes estimate = -25.44093311 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000003 -0.00000000 0.00123362
atom 2 type 1 force = 0.00000003 0.00000000 -0.00123362
Total force = 0.001745 Total SCF correction = 0.000128
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 312.45
0.00189639 -0.00000000 -0.00000001 278.97 -0.00 -0.00
-0.00000000 0.00189637 -0.00000000 -0.00 278.97 -0.00
-0.00000001 -0.00000000 0.00257925 -0.00 -0.00 379.42
Entering Dynamics; it = 6 time = 0.03630 pico-seconds
new lattice vectors (alat unit) :
0.546101166 0.000000000 0.743594916
-0.273050334 0.472938687 0.743593468
-0.273050334 -0.472938687 0.743593468
new unit-cell volume = 198.4959 (a.u.)^3
new positions in cryst coord
As 0.254805570 0.254806644 0.254806644
As -0.254805570 -0.254806644 -0.254806644
new positions in cart coord (alat unit)
As -0.000000460 -0.000000000 0.568417239
As 0.000000460 0.000000000 -0.568417239
Ekin = 0.12161430 Ry T = 3207.1 K Etot = -24.61752891
CELL_PARAMETERS (alat)
0.546101166 0.000000000 0.743594916
-0.273050334 0.472938687 0.743593468
-0.273050334 -0.472938687 0.743593468
ATOMIC_POSITIONS (crystal)
As 0.254805570 0.254806644 0.254806644
As -0.254805570 -0.254806644 -0.254806644
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW K-POINTS
-0.0000003 0.0000000 0.1681025 0.0625000
-0.1525974 -0.2643049 0.2801709 0.1250000
0.3051939 0.5286097 -0.0560342 0.1250000
0.1525968 0.2643049 0.0560341 0.1250000
-0.3051945 -0.0000000 0.3922392 0.0625000
0.1525968 0.7929146 0.0560341 0.1250000
-0.0000003 0.5286097 0.1681025 0.1250000
0.6103882 0.0000000 -0.2801710 0.0625000
0.4577911 -0.2643049 -0.1681026 0.1250000
0.3051939 0.0000000 -0.0560342 0.0625000
0.3051934 0.0000000 0.2801708 0.0625000
0.1525962 -0.2643049 0.3922391 0.1250000
0.6103876 0.5286097 0.0560340 0.1250000
0.4577905 0.2643049 0.1681024 0.1250000
-0.0000009 0.0000000 0.5043075 0.0625000
0.4577905 0.7929146 0.1681024 0.1250000
0.3051934 0.5286097 0.2801708 0.1250000
0.9155818 0.0000000 -0.1681027 0.0625000
0.7629847 -0.2643049 -0.0560343 0.1250000
0.6103876 0.0000000 0.0560340 0.0625000
extrapolated charge 9.59810, renormalised to 10.00000
total cpu time spent up to now is 50.71 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.5
total cpu time spent up to now is 52.86 secs
total energy = -25.42247158 Ry
Harris-Foulkes estimate = -25.12116843 Ry
estimated scf accuracy < 0.00062568 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.26E-06, avg # of iterations = 2.5
total cpu time spent up to now is 54.07 secs
total energy = -25.42289405 Ry
Harris-Foulkes estimate = -25.42293812 Ry
estimated scf accuracy < 0.00012125 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.21E-06, avg # of iterations = 1.0
total cpu time spent up to now is 54.91 secs
total energy = -25.42289324 Ry
Harris-Foulkes estimate = -25.42289872 Ry
estimated scf accuracy < 0.00001403 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.40E-07, avg # of iterations = 1.9
total cpu time spent up to now is 55.80 secs
total energy = -25.42289479 Ry
Harris-Foulkes estimate = -25.42289484 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.20E-09, avg # of iterations = 3.0
total cpu time spent up to now is 56.93 secs
End of self-consistent calculation
k =-0.0000 0.0000 0.1681 ( 531 PWs) bands (ev):
-5.0861 7.7290 9.9515 9.9515 12.4342 16.3322 16.3322 16.9360
18.4025
k =-0.1526-0.2643 0.2802 ( 522 PWs) bands (ev):
-3.6642 3.1510 8.1464 11.3571 12.2037 12.9769 14.5685 18.5340
18.9219
k = 0.3052 0.5286-0.0560 ( 520 PWs) bands (ev):
-1.6298 -0.1252 8.9106 9.1885 10.5826 13.8914 15.7582 16.8839
22.1350
k = 0.1526 0.2643 0.0560 ( 525 PWs) bands (ev):
-4.4100 5.1271 8.7250 9.7906 11.8615 15.4968 16.9394 17.2338
18.0255
k =-0.3052-0.0000 0.3922 ( 519 PWs) bands (ev):
-2.9488 3.9989 7.0741 7.4242 8.4167 15.2555 18.0244 18.7448
19.0334
k = 0.1526 0.7929 0.0560 ( 510 PWs) bands (ev):
-0.4230 0.9429 4.4318 6.0106 11.0487 15.1901 17.2732 20.9361
21.5975
k =-0.0000 0.5286 0.1681 ( 521 PWs) bands (ev):
-2.3202 1.6689 6.4784 8.0556 11.8121 14.2909 17.6852 18.3326
19.3322
k = 0.6104 0.0000-0.2802 ( 510 PWs) bands (ev):
-1.1980 2.9439 3.9716 6.7677 7.7537 14.7351 19.5622 20.3989
23.1158
k = 0.4578-0.2643-0.1681 ( 521 PWs) bands (ev):
-2.3202 1.6689 6.4784 8.0556 11.8120 14.2910 17.6852 18.3326
19.3321
k = 0.3052 0.0000-0.0560 ( 525 PWs) bands (ev):
-4.4100 5.1270 8.7249 9.7906 11.8615 15.4968 16.9394 17.2338
18.0255
k = 0.3052 0.0000 0.2802 ( 522 PWs) bands (ev):
-3.6642 3.1511 8.1464 11.3571 12.2036 12.9768 14.5685 18.5341
18.9219
k = 0.1526-0.2643 0.3922 ( 519 PWs) bands (ev):
-2.9488 3.9990 7.0741 7.4242 8.4168 15.2555 18.0245 18.7449
19.0333
k = 0.6104 0.5286 0.0560 ( 510 PWs) bands (ev):
-0.4230 0.9429 4.4318 6.0106 11.0487 15.1901 17.2733 20.9361
21.5974
k = 0.4578 0.2643 0.1681 ( 521 PWs) bands (ev):
-2.3202 1.6689 6.4784 8.0556 11.8121 14.2910 17.6852 18.3326
19.3321
k =-0.0000 0.0000 0.5043 ( 522 PWs) bands (ev):
-2.8566 1.6746 10.2466 10.2466 12.3571 12.3571 12.9937 14.4706
22.4189
k = 0.4578 0.7929 0.1681 ( 520 PWs) bands (ev):
-0.7856 0.5640 5.0655 8.4213 9.8365 14.8296 16.9922 19.9972
21.0709
k = 0.3052 0.5286 0.2802 ( 510 PWs) bands (ev):
-1.1981 2.9440 3.9716 6.7677 7.7537 14.7351 19.5622 20.3989
23.1157
k = 0.9156 0.0000-0.1681 ( 520 PWs) bands (ev):
-0.7856 0.5641 5.0655 8.4213 9.8364 14.8296 16.9922 19.9972
21.0709
k = 0.7630-0.2643-0.0560 ( 510 PWs) bands (ev):
-0.4230 0.9430 4.4318 6.0106 11.0487 15.1900 17.2733 20.9362
21.5975
k = 0.6104 0.0000 0.0560 ( 520 PWs) bands (ev):
-1.6298 -0.1252 8.9107 9.1885 10.5826 13.8914 15.7582 16.8840
22.1349
the Fermi energy is 12.4002 ev
! total energy = -25.42289492 Ry
Harris-Foulkes estimate = -25.42289494 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000028 -0.00000000 -0.01856199
atom 2 type 1 force = 0.00000028 0.00000000 0.01856199
Total force = 0.026251 Total SCF correction = 0.000033
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 400.46
0.00262567 0.00000000 -0.00000001 386.25 0.00 -0.00
0.00000000 0.00262567 0.00000000 0.00 386.25 0.00
-0.00000001 0.00000000 0.00291550 -0.00 0.00 428.88
Entering Dynamics; it = 7 time = 0.04356 pico-seconds
new lattice vectors (alat unit) :
0.524159279 0.000000000 0.739831986
-0.262079895 0.453936499 0.739830950
-0.262079895 -0.453936499 0.739830950
new unit-cell volume = 181.9403 (a.u.)^3
new positions in cryst coord
As 0.254417392 0.254418489 0.254418489
As -0.254417392 -0.254418489 -0.254418489
new positions in cart coord (alat unit)
As -0.000000705 0.000000000 0.564679470
As 0.000000705 -0.000000000 -0.564679470
Ekin = 0.01462353 Ry T = 2758.1 K Etot = -24.73359759
CELL_PARAMETERS (alat)
0.524159279 0.000000000 0.739831986
-0.262079895 0.453936499 0.739830950
-0.262079895 -0.453936499 0.739830950
ATOMIC_POSITIONS (crystal)
As 0.254417392 0.254418489 0.254418489
As -0.254417392 -0.254418489 -0.254418489
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW K-POINTS
-0.0000002 -0.0000000 0.1689574 0.0625000
-0.1589851 -0.2753689 0.2815957 0.1250000
0.3179695 0.5507378 -0.0563191 0.1250000
0.1589846 0.2753689 0.0563192 0.1250000
-0.3179699 -0.0000000 0.3942339 0.0625000
0.1589846 0.8261067 0.0563192 0.1250000
-0.0000002 0.5507378 0.1689574 0.1250000
0.6359392 0.0000000 -0.2815956 0.0625000
0.4769543 -0.2753689 -0.1689573 0.1250000
0.3179695 0.0000000 -0.0563191 0.0625000
0.3179690 0.0000000 0.2815958 0.0625000
0.1589842 -0.2753689 0.3942341 0.1250000
0.6359387 0.5507378 0.0563193 0.1250000
0.4769539 0.2753689 0.1689575 0.1250000
-0.0000007 -0.0000000 0.5068723 0.0625000
0.4769539 0.8261067 0.1689575 0.1250000
0.3179690 0.5507378 0.2815958 0.1250000
0.9539084 0.0000000 -0.1689572 0.0625000
0.7949236 -0.2753689 -0.0563190 0.1250000
0.6359387 0.0000000 0.0563193 0.0625000
extrapolated charge 9.09009, renormalised to 10.00000
total cpu time spent up to now is 58.25 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.5
total cpu time spent up to now is 60.28 secs
total energy = -25.36345712 Ry
Harris-Foulkes estimate = -24.65535395 Ry
estimated scf accuracy < 0.00144093 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.44E-05, avg # of iterations = 3.3
total cpu time spent up to now is 61.61 secs
total energy = -25.36524881 Ry
Harris-Foulkes estimate = -25.36537595 Ry
estimated scf accuracy < 0.00033557 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.36E-06, avg # of iterations = 1.0
total cpu time spent up to now is 62.45 secs
total energy = -25.36523541 Ry
Harris-Foulkes estimate = -25.36526124 Ry
estimated scf accuracy < 0.00005717 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.72E-07, avg # of iterations = 1.1
total cpu time spent up to now is 63.29 secs
total energy = -25.36523962 Ry
Harris-Foulkes estimate = -25.36523998 Ry
estimated scf accuracy < 0.00000082 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.17E-09, avg # of iterations = 3.0
total cpu time spent up to now is 64.50 secs
total energy = -25.36524054 Ry
Harris-Foulkes estimate = -25.36524057 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.16E-09, avg # of iterations = 1.0
total cpu time spent up to now is 65.34 secs
total energy = -25.36524046 Ry
Harris-Foulkes estimate = -25.36524054 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.51E-09, avg # of iterations = 1.0
total cpu time spent up to now is 66.17 secs
End of self-consistent calculation
k =-0.0000-0.0000 0.1690 ( 531 PWs) bands (ev):
-4.5607 8.9740 11.5960 11.5960 14.8452 18.1260 18.1261 18.9636
19.9893
k =-0.1590-0.2754 0.2816 ( 522 PWs) bands (ev):
-3.0415 4.4830 8.9556 12.9166 13.7547 14.7664 16.7988 20.2724
20.9170
k = 0.3180 0.5507-0.0563 ( 520 PWs) bands (ev):
-0.7530 0.8097 9.8441 10.5454 12.1701 15.4157 17.6847 18.3279
23.2578
k = 0.1590 0.2754 0.0563 ( 525 PWs) bands (ev):
-3.8047 6.6795 10.1615 11.0469 13.2018 17.4179 18.1482 18.9004
19.9412
k =-0.3180-0.0000 0.3942 ( 519 PWs) bands (ev):
-2.2962 5.1470 8.2820 8.7978 9.7831 16.4935 20.1471 21.1941
21.7950
k = 0.1590 0.8261 0.0563 ( 510 PWs) bands (ev):
0.5188 2.1085 5.3353 6.7958 12.5333 17.1879 18.9224 22.9470
23.6070
k =-0.0000 0.5507 0.1690 ( 521 PWs) bands (ev):
-1.5243 2.8899 7.4976 9.1450 13.1305 15.6655 19.3734 20.5319
21.5364
k = 0.6359 0.0000-0.2816 ( 510 PWs) bands (ev):
-0.2526 4.1007 4.7955 8.0479 8.9882 15.7448 21.5424 22.7322
25.6071
k = 0.4770-0.2754-0.1690 ( 521 PWs) bands (ev):
-1.5242 2.8898 7.4976 9.1451 13.1305 15.6655 19.3734 20.5318
21.5363
k = 0.3180 0.0000-0.0563 ( 525 PWs) bands (ev):
-3.8047 6.6795 10.1614 11.0468 13.2019 17.4179 18.1482 18.9004
19.9411
k = 0.3180 0.0000 0.2816 ( 522 PWs) bands (ev):
-3.0415 4.4831 8.9556 12.9166 13.7546 14.7664 16.7987 20.2725
20.9169
k = 0.1590-0.2754 0.3942 ( 519 PWs) bands (ev):
-2.2963 5.1470 8.2820 8.7978 9.7831 16.4935 20.1471 21.1942
21.7950
k = 0.6359 0.5507 0.0563 ( 510 PWs) bands (ev):
0.5188 2.1086 5.3353 6.7958 12.5334 17.1880 18.9225 22.9470
23.6071
k = 0.4770 0.2754 0.1690 ( 521 PWs) bands (ev):
-1.5243 2.8899 7.4976 9.1450 13.1305 15.6655 19.3734 20.5318
21.5363
k =-0.0000-0.0000 0.5069 ( 522 PWs) bands (ev):
-2.2794 2.4178 11.8941 11.8941 14.0416 14.0416 15.3652 16.7758
24.4154
k = 0.4770 0.8261 0.1690 ( 520 PWs) bands (ev):
-0.0469 1.4270 6.0870 9.8133 11.5458 16.7838 19.6016 21.9609
23.0226
k = 0.3180 0.5507 0.2816 ( 510 PWs) bands (ev):
-0.2526 4.1007 4.7954 8.0480 8.9883 15.7448 21.5424 22.7323
25.6070
k = 0.9539 0.0000-0.1690 ( 520 PWs) bands (ev):
-0.0469 1.4270 6.0870 9.8133 11.5458 16.7838 19.6016 21.9609
23.0227
k = 0.7949-0.2754-0.0563 ( 510 PWs) bands (ev):
0.5188 2.1086 5.3353 6.7958 12.5334 17.1879 18.9224 22.9470
23.6071
k = 0.6359 0.0000 0.0563 ( 520 PWs) bands (ev):
-0.7530 0.8097 9.8441 10.5454 12.1700 15.4157 17.6847 18.3279
23.2578
the Fermi energy is 14.0989 ev
! total energy = -25.36524047 Ry
Harris-Foulkes estimate = -25.36524047 Ry
estimated scf accuracy < 5.6E-11 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000118 0.00000000 -0.02489591
atom 2 type 1 force = -0.00000118 -0.00000000 0.02489591
Total force = 0.035208 Total SCF correction = 0.000001
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 657.98
0.00450974 -0.00000000 -0.00000002 663.40 -0.00 -0.00
-0.00000000 0.00450970 -0.00000000 -0.00 663.40 -0.00
-0.00000002 -0.00000000 0.00439909 -0.00 -0.00 647.13
Entering Dynamics; it = 8 time = 0.05082 pico-seconds
new lattice vectors (alat unit) :
0.537046066 0.000000000 0.757148464
-0.268523450 0.465096833 0.757147848
-0.268523450 -0.465096833 0.757147848
new unit-cell volume = 195.4671 (a.u.)^3
new positions in cryst coord
As 0.253511683 0.253512701 0.253512701
As -0.253511683 -0.253512701 -0.253512701
new positions in cart coord (alat unit)
As -0.000000758 0.000000000 0.575839173
As 0.000000758 -0.000000000 -0.575839173
Ekin = 0.01367990 Ry T = 2432.7 K Etot = -24.73315783
CELL_PARAMETERS (alat)
0.537046066 0.000000000 0.757148464
-0.268523450 0.465096833 0.757147848
-0.268523450 -0.465096833 0.757147848
ATOMIC_POSITIONS (crystal)
As 0.253511683 0.253512701 0.253512701
As -0.253511683 -0.253512701 -0.253512701
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW K-POINTS
-0.0000001 0.0000000 0.1650932 0.0625000
-0.1551699 -0.2687612 0.2751553 0.1250000
0.3103395 0.5375225 -0.0550310 0.1250000
0.1551697 0.2687612 0.0550311 0.1250000
-0.3103397 0.0000000 0.3852174 0.0625000
0.1551697 0.8062837 0.0550311 0.1250000
-0.0000001 0.5375225 0.1650932 0.1250000
0.6206791 0.0000000 -0.2751551 0.0625000
0.4655093 -0.2687612 -0.1650930 0.1250000
0.3103395 0.0000000 -0.0550310 0.0625000
0.3103392 0.0000000 0.2751555 0.0625000
0.1551694 -0.2687612 0.3852175 0.1250000
0.6206789 0.5375225 0.0550313 0.1250000
0.4655090 0.2687612 0.1650934 0.1250000
-0.0000004 0.0000000 0.4952796 0.0625000
0.4655090 0.8062837 0.1650934 0.1250000
0.3103392 0.5375225 0.2751555 0.1250000
0.9310185 0.0000000 -0.1650929 0.0625000
0.7758487 -0.2687612 -0.0550308 0.1250000
0.6206789 0.0000000 0.0550313 0.0625000
extrapolated charge 10.69200, renormalised to 10.00000
total cpu time spent up to now is 67.48 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.7
total cpu time spent up to now is 69.49 secs
total energy = -25.41437055 Ry
Harris-Foulkes estimate = -25.94627823 Ry
estimated scf accuracy < 0.00038581 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.86E-06, avg # of iterations = 3.3
total cpu time spent up to now is 71.03 secs
total energy = -25.41545380 Ry
Harris-Foulkes estimate = -25.41555973 Ry
estimated scf accuracy < 0.00032448 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.24E-06, avg # of iterations = 1.0
total cpu time spent up to now is 71.86 secs
total energy = -25.41541952 Ry
Harris-Foulkes estimate = -25.41546049 Ry
estimated scf accuracy < 0.00009407 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.41E-07, avg # of iterations = 1.0
total cpu time spent up to now is 72.70 secs
total energy = -25.41542150 Ry
Harris-Foulkes estimate = -25.41542508 Ry
estimated scf accuracy < 0.00000693 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.93E-08, avg # of iterations = 2.0
total cpu time spent up to now is 73.64 secs
End of self-consistent calculation
k =-0.0000 0.0000 0.1651 ( 531 PWs) bands (ev):
-5.0038 7.6599 10.4305 10.4305 12.8961 16.6764 16.6764 17.4910
18.5726
k =-0.1552-0.2688 0.2752 ( 522 PWs) bands (ev):
-3.5643 3.4530 8.0148 11.7973 12.4392 13.4041 15.0302 18.5930
19.5121
k = 0.3103 0.5375-0.0550 ( 520 PWs) bands (ev):
-1.4122 0.0525 8.8379 9.5276 10.9216 14.0864 16.0685 16.7099
21.7451
k = 0.1552 0.2688 0.0550 ( 525 PWs) bands (ev):
-4.2885 5.4856 9.1291 9.8470 12.0034 15.6515 16.9341 17.3844
18.2455
k =-0.3103 0.0000 0.3852 ( 519 PWs) bands (ev):
-2.8675 4.0246 7.3715 7.8638 8.6279 15.4892 18.5358 19.3982
19.7461
k = 0.1552 0.8063 0.0550 ( 510 PWs) bands (ev):
-0.2721 1.2117 4.6325 5.9938 11.2401 15.6456 17.7339 21.0988
21.9996
k =-0.0000 0.5375 0.1651 ( 521 PWs) bands (ev):
-2.1415 1.9537 6.6615 8.1578 11.8371 14.2638 17.9703 18.8383
19.7647
k = 0.6207 0.0000-0.2752 ( 510 PWs) bands (ev):
-1.0082 3.1590 4.0043 7.1670 7.8944 14.7837 19.8007 20.7889
23.4350
k = 0.4655-0.2688-0.1651 ( 521 PWs) bands (ev):
-2.1415 1.9537 6.6616 8.1578 11.8371 14.2638 17.9703 18.8383
19.7647
k = 0.3103 0.0000-0.0550 ( 525 PWs) bands (ev):
-4.2885 5.4856 9.1291 9.8469 12.0034 15.6515 16.9341 17.3843
18.2455
k = 0.3103 0.0000 0.2752 ( 522 PWs) bands (ev):
-3.5643 3.4531 8.0147 11.7973 12.4392 13.4041 15.0301 18.5930
19.5120
k = 0.1552-0.2688 0.3852 ( 519 PWs) bands (ev):
-2.8675 4.0247 7.3715 7.8639 8.6280 15.4891 18.5358 19.3983
19.7461
k = 0.6207 0.5375 0.0550 ( 510 PWs) bands (ev):
-0.2721 1.2118 4.6325 5.9938 11.2401 15.6456 17.7339 21.0988
21.9996
k = 0.4655 0.2688 0.1651 ( 521 PWs) bands (ev):
-2.1415 1.9537 6.6616 8.1577 11.8371 14.2639 17.9703 18.8383
19.7646
k =-0.0000 0.0000 0.4953 ( 522 PWs) bands (ev):
-2.8370 1.5632 10.7702 10.7702 12.8106 12.8106 13.7573 15.1628
22.6460
k = 0.4655 0.8063 0.1651 ( 520 PWs) bands (ev):
-0.7316 0.5589 5.3383 8.8367 10.3058 15.3287 17.7841 20.4435
21.2841
k = 0.3103 0.5375 0.2752 ( 510 PWs) bands (ev):
-1.0082 3.1591 4.0043 7.1671 7.8944 14.7837 19.8007 20.7889
23.4350
k = 0.9310 0.0000-0.1651 ( 520 PWs) bands (ev):
-0.7316 0.5589 5.3383 8.8367 10.3058 15.3287 17.7841 20.4435
21.2842
k = 0.7758-0.2688-0.0550 ( 510 PWs) bands (ev):
-0.2721 1.2118 4.6325 5.9938 11.2401 15.6456 17.7339 21.0988
21.9996
k = 0.6207 0.0000 0.0550 ( 520 PWs) bands (ev):
-1.4122 0.0525 8.8379 9.5275 10.9216 14.0864 16.0685 16.7099
21.7451
the Fermi energy is 12.8571 ev
! total energy = -25.41542253 Ry
Harris-Foulkes estimate = -25.41542256 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000055 -0.00000000 -0.01403576
atom 2 type 1 force = -0.00000055 0.00000000 0.01403576
Total force = 0.019850 Total SCF correction = 0.000057
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 436.67
0.00300248 0.00000000 -0.00000000 441.68 0.00 -0.00
0.00000000 0.00300247 0.00000000 0.00 441.68 0.00
-0.00000000 0.00000000 0.00290030 -0.00 0.00 426.65
Entering Dynamics; it = 9 time = 0.05808 pico-seconds
new lattice vectors (alat unit) :
0.533561925 0.000000000 0.752409246
-0.266781460 0.462079438 0.752408629
-0.266781460 -0.462079438 0.752408629
new unit-cell volume = 191.7315 (a.u.)^3
new positions in cryst coord
As 0.252366533 0.252367426 0.252367426
As -0.252366533 -0.252367426 -0.252367426
new positions in cart coord (alat unit)
As -0.000000728 0.000000000 0.569649771
As 0.000000728 -0.000000000 -0.569649771
Ekin = 0.00400561 Ry T = 2146.2 K Etot = -24.74703755
CELL_PARAMETERS (alat)
0.533561925 0.000000000 0.752409246
-0.266781460 0.462079438 0.752408629
-0.266781460 -0.462079438 0.752408629
ATOMIC_POSITIONS (crystal)
As 0.252366533 0.252367426 0.252367426
As -0.252366533 -0.252367426 -0.252367426
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW K-POINTS
-0.0000001 0.0000000 0.1661331 0.0625000
-0.1561832 -0.2705163 0.2768884 0.1250000
0.3123660 0.5410325 -0.0553776 0.1250000
0.1561829 0.2705163 0.0553778 0.1250000
-0.3123662 0.0000000 0.3876437 0.0625000
0.1561829 0.8115488 0.0553778 0.1250000
-0.0000001 0.5410325 0.1661331 0.1250000
0.6247321 -0.0000000 -0.2768882 0.0625000
0.4685490 -0.2705163 -0.1661329 0.1250000
0.3123660 -0.0000000 -0.0553776 0.0625000
0.3123657 -0.0000000 0.2768886 0.0625000
0.1561827 -0.2705163 0.3876439 0.1250000
0.6247318 0.5410325 0.0553780 0.1250000
0.4685488 0.2705163 0.1661333 0.1250000
-0.0000004 -0.0000000 0.4983993 0.0625000
0.4685488 0.8115488 0.1661333 0.1250000
0.3123657 0.5410325 0.2768886 0.1250000
0.9370979 -0.0000000 -0.1661327 0.0625000
0.7809148 -0.2705163 -0.0553774 0.1250000
0.6247318 -0.0000000 0.0553780 0.0625000
extrapolated charge 9.80517, renormalised to 10.00000
total cpu time spent up to now is 74.95 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.5
total cpu time spent up to now is 76.66 secs
total energy = -25.40411190 Ry
Harris-Foulkes estimate = -25.25475154 Ry
estimated scf accuracy < 0.00005683 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.68E-07, avg # of iterations = 3.3
total cpu time spent up to now is 77.95 secs
total energy = -25.40419416 Ry
Harris-Foulkes estimate = -25.40420143 Ry
estimated scf accuracy < 0.00002069 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.07E-07, avg # of iterations = 1.0
total cpu time spent up to now is 78.78 secs
total energy = -25.40419267 Ry
Harris-Foulkes estimate = -25.40419470 Ry
estimated scf accuracy < 0.00000427 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.27E-08, avg # of iterations = 2.0
total cpu time spent up to now is 79.70 secs
End of self-consistent calculation
k =-0.0000 0.0000 0.1661 ( 531 PWs) bands (ev):
-4.8829 8.0045 10.7443 10.7443 13.3934 17.0704 17.0704 17.9912
18.8281
k =-0.1562-0.2705 0.2769 ( 522 PWs) bands (ev):
-3.4211 3.7253 8.2628 12.2192 12.6559 13.7605 15.4979 19.0282
19.8866
k = 0.3124 0.5410-0.0554 ( 520 PWs) bands (ev):
-1.2307 0.2538 9.1035 9.8121 11.2418 14.4168 16.5052 17.1276
22.1348
k = 0.1562 0.2705 0.0554 ( 525 PWs) bands (ev):
-4.1569 5.8088 9.4088 10.1525 12.3210 16.1177 17.2859 17.7754
18.6432
k =-0.3124 0.0000 0.3876 ( 519 PWs) bands (ev):
-2.7096 4.3151 7.6448 8.1145 8.8929 15.7703 18.9623 19.8579
20.2792
k = 0.1562 0.8115 0.0554 ( 510 PWs) bands (ev):
-0.0505 1.4484 4.8181 6.1992 11.5796 16.0423 18.0531 21.5874
22.5123
k =-0.0000 0.5410 0.1661 ( 521 PWs) bands (ev):
-1.9736 2.2061 6.8971 8.3987 12.1907 14.6076 18.3641 19.2724
20.2266
k = 0.6247-0.0000-0.2769 ( 510 PWs) bands (ev):
-0.8026 3.4804 4.1400 7.4043 8.1703 15.0518 20.2531 21.2795
24.0016
k = 0.4685-0.2705-0.1661 ( 521 PWs) bands (ev):
-1.9735 2.2061 6.8972 8.3987 12.1906 14.6076 18.3641 19.2724
20.2265
k = 0.3124-0.0000-0.0554 ( 525 PWs) bands (ev):
-4.1569 5.8088 9.4087 10.1525 12.3211 16.1177 17.2859 17.7753
18.6431
k = 0.3124-0.0000 0.2769 ( 522 PWs) bands (ev):
-3.4211 3.7253 8.2628 12.2192 12.6558 13.7604 15.4978 19.0283
19.8866
k = 0.1562-0.2705 0.3876 ( 519 PWs) bands (ev):
-2.7097 4.3151 7.6448 8.1145 8.8929 15.7703 18.9623 19.8579
20.2792
k = 0.6247 0.5410 0.0554 ( 510 PWs) bands (ev):
-0.0505 1.4484 4.8181 6.1992 11.5796 16.0423 18.0531 21.5874
22.5123
k = 0.4685 0.2705 0.1661 ( 521 PWs) bands (ev):
-1.9735 2.2061 6.8971 8.3987 12.1906 14.6076 18.3641 19.2724
20.2265
k =-0.0000-0.0000 0.4984 ( 522 PWs) bands (ev):
-2.6784 1.7767 11.0819 11.0819 13.1232 13.1232 14.1980 15.5682
23.1152
k = 0.4685 0.8115 0.1661 ( 520 PWs) bands (ev):
-0.5128 0.7498 5.5424 9.1021 10.6248 15.7040 18.2783 20.8321
21.7835
k = 0.3124 0.5410 0.2769 ( 510 PWs) bands (ev):
-0.8026 3.4805 4.1400 7.4043 8.1703 15.0518 20.2531 21.2796
24.0016
k = 0.9371-0.0000-0.1661 ( 520 PWs) bands (ev):
-0.5128 0.7498 5.5424 9.1020 10.6247 15.7040 18.2782 20.8322
21.7835
k = 0.7809-0.2705-0.0554 ( 510 PWs) bands (ev):
-0.0505 1.4485 4.8181 6.1992 11.5796 16.0422 18.0531 21.5874
22.5123
k = 0.6247-0.0000 0.0554 ( 520 PWs) bands (ev):
-1.2306 0.2538 9.1035 9.8121 11.2418 14.4167 16.5052 17.1276
22.1348
the Fermi energy is 13.1805 ev
! total energy = -25.40419314 Ry
Harris-Foulkes estimate = -25.40419317 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000084 -0.00000000 -0.01026056
atom 2 type 1 force = -0.00000084 0.00000000 0.01026056
Total force = 0.014511 Total SCF correction = 0.000006
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 486.54
0.00334332 -0.00000000 -0.00000001 491.82 -0.00 -0.00
-0.00000000 0.00334329 -0.00000000 -0.00 491.82 -0.00
-0.00000001 -0.00000000 0.00323574 -0.00 -0.00 475.99
Entering Dynamics; it = 10 time = 0.06534 pico-seconds
new lattice vectors (alat unit) :
0.529490652 0.000000000 0.750398506
-0.264746151 0.458553476 0.750398064
-0.264746151 -0.458553476 0.750398064
new unit-cell volume = 188.3121 (a.u.)^3
new positions in cryst coord
As 0.251005482 0.251006175 0.251006175
As -0.251005482 -0.251006175 -0.251006175
new positions in cart coord (alat unit)
As -0.000000781 0.000000000 0.565063235
As 0.000000781 -0.000000000 -0.565063235
Ekin = 0.00186943 Ry T = 1915.0 K Etot = -24.75064157
CELL_PARAMETERS (alat)
0.529490652 0.000000000 0.750398506
-0.264746151 0.458553476 0.750398064
-0.264746151 -0.458553476 0.750398064
ATOMIC_POSITIONS (crystal)
As 0.251005482 0.251006175 0.251006175
As -0.251005482 -0.251006175 -0.251006175
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW K-POINTS
-0.0000001 0.0000000 0.1665782 0.0625000
-0.1573839 -0.2725963 0.2776303 0.1250000
0.3147676 0.5451927 -0.0555258 0.1250000
0.1573838 0.2725963 0.0555262 0.1250000
-0.3147678 0.0000000 0.3886823 0.0625000
0.1573838 0.8177890 0.0555262 0.1250000
-0.0000001 0.5451927 0.1665782 0.1250000
0.6295353 0.0000000 -0.2776299 0.0625000
0.4721515 -0.2725963 -0.1665779 0.1250000
0.3147676 0.0000000 -0.0555258 0.0625000
0.3147674 0.0000000 0.2776306 0.0625000
0.1573836 -0.2725963 0.3886826 0.1250000
0.6295351 0.5451927 0.0555265 0.1250000
0.4721513 0.2725963 0.1665786 0.1250000
-0.0000003 0.0000000 0.4997347 0.0625000
0.4721513 0.8177890 0.1665786 0.1250000
0.3147674 0.5451927 0.2776306 0.1250000
0.9443028 0.0000000 -0.1665775 0.0625000
0.7869190 -0.2725963 -0.0555255 0.1250000
0.6295351 0.0000000 0.0555265 0.0625000
extrapolated charge 9.81843, renormalised to 10.00000
total cpu time spent up to now is 81.01 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.4
total cpu time spent up to now is 82.78 secs
total energy = -25.39245499 Ry
Harris-Foulkes estimate = -25.25189586 Ry
estimated scf accuracy < 0.00005863 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.86E-07, avg # of iterations = 3.0
total cpu time spent up to now is 83.95 secs
total energy = -25.39252375 Ry
Harris-Foulkes estimate = -25.39252980 Ry
estimated scf accuracy < 0.00001738 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.74E-07, avg # of iterations = 1.0
total cpu time spent up to now is 84.79 secs
total energy = -25.39252282 Ry
Harris-Foulkes estimate = -25.39252423 Ry
estimated scf accuracy < 0.00000316 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.16E-08, avg # of iterations = 2.0
total cpu time spent up to now is 85.71 secs
End of self-consistent calculation
k =-0.0000 0.0000 0.1666 ( 531 PWs) bands (ev):
-4.7705 8.2722 11.0761 11.0761 13.8918 17.4482 17.4482 18.4988
19.0263
k =-0.1574-0.2726 0.2776 ( 522 PWs) bands (ev):
-3.2879 3.9956 8.4522 12.6587 12.8508 14.1210 15.9513 19.3975
20.2947
k = 0.3148 0.5452-0.0555 ( 520 PWs) bands (ev):
-1.0493 0.4474 9.3160 10.0960 11.5605 14.7273 16.9125 17.4524
22.4068
k = 0.1574 0.2726 0.0555 ( 525 PWs) bands (ev):
-4.0300 6.1280 9.7004 10.4165 12.6073 16.5210 17.5593 18.1269
19.0302
k =-0.3148 0.0000 0.3887 ( 519 PWs) bands (ev):
-2.5675 4.5571 7.9093 8.3875 9.1623 16.0334 19.3924 20.3370
20.8334
k = 0.1574 0.8178 0.0555 ( 510 PWs) bands (ev):
0.1533 1.6853 5.0037 6.3707 11.8902 16.4393 18.3884 22.0106
22.9175
k =-0.0000 0.5452 0.1666 ( 521 PWs) bands (ev):
-1.8084 2.4571 7.1176 8.6206 12.4835 14.8972 18.7246 19.7151
20.6794
k = 0.6295 0.0000-0.2776 ( 510 PWs) bands (ev):
-0.6042 3.7784 4.2584 7.6600 8.4277 15.2803 20.6639 21.7476
24.5089
k = 0.4722-0.2726-0.1666 ( 521 PWs) bands (ev):
-1.8084 2.4571 7.1176 8.6206 12.4835 14.8972 18.7246 19.7151
20.6794
k = 0.3148 0.0000-0.0555 ( 525 PWs) bands (ev):
-4.0300 6.1280 9.7004 10.4165 12.6073 16.5210 17.5593 18.1269
19.0302
k = 0.3148 0.0000 0.2776 ( 522 PWs) bands (ev):
-3.2879 3.9956 8.4522 12.6587 12.8508 14.1210 15.9512 19.3975
20.2947
k = 0.1574-0.2726 0.3887 ( 519 PWs) bands (ev):
-2.5675 4.5571 7.9093 8.3876 9.1623 16.0334 19.3924 20.3371
20.8334
k = 0.6295 0.5452 0.0555 ( 510 PWs) bands (ev):
0.1532 1.6853 5.0037 6.3707 11.8902 16.4393 18.3885 22.0106
22.9175
k = 0.4722 0.2726 0.1666 ( 521 PWs) bands (ev):
-1.8084 2.4571 7.1176 8.6206 12.4835 14.8972 18.7246 19.7151
20.6794
k =-0.0000 0.0000 0.4997 ( 522 PWs) bands (ev):
-2.5456 1.9417 11.4152 11.4152 13.4542 13.4542 14.6731 16.0135
23.5390
k = 0.4722 0.8178 0.1666 ( 520 PWs) bands (ev):
-0.3321 0.9173 5.7532 9.3829 10.9626 16.0919 18.8039 21.1801
22.2692
k = 0.3148 0.5452 0.2776 ( 510 PWs) bands (ev):
-0.6042 3.7784 4.2584 7.6600 8.4278 15.2803 20.6639 21.7476
24.5089
k = 0.9443 0.0000-0.1666 ( 520 PWs) bands (ev):
-0.3321 0.9173 5.7532 9.3828 10.9626 16.0919 18.8039 21.1801
22.2693
k = 0.7869-0.2726-0.0555 ( 510 PWs) bands (ev):
0.1533 1.6853 5.0037 6.3707 11.8902 16.4393 18.3885 22.0106
22.9175
k = 0.6295 0.0000 0.0555 ( 520 PWs) bands (ev):
-1.0492 0.4474 9.3160 10.0960 11.5604 14.7273 16.9125 17.4524
22.4068
the Fermi energy is 13.5115 ev
! total energy = -25.39252315 Ry
Harris-Foulkes estimate = -25.39252317 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000081 -0.00000000 -0.00469932
atom 2 type 1 force = -0.00000081 0.00000000 0.00469932
Total force = 0.006646 Total SCF correction = 0.000005
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 539.16
0.00372031 0.00000000 -0.00000000 547.28 0.00 -0.00
0.00000000 0.00372029 0.00000000 0.00 547.27 0.00
-0.00000000 0.00000000 0.00355483 -0.00 0.00 522.93
Entering Dynamics; it = 11 time = 0.07260 pico-seconds
new lattice vectors (alat unit) :
0.532923637 0.000000000 0.751500421
-0.266462609 0.461526539 0.751499940
-0.266462609 -0.461526539 0.751499940
new unit-cell volume = 191.0420 (a.u.)^3
new positions in cryst coord
As 0.249540486 0.249540909 0.249540909
As -0.249540486 -0.249540909 -0.249540909
new positions in cart coord (alat unit)
As -0.000000620 0.000000000 0.562589737
As 0.000000620 -0.000000000 -0.562589737
Ekin = 0.00191859 Ry T = 1730.2 K Etot = -24.75054452
CELL_PARAMETERS (alat)
0.532923637 0.000000000 0.751500421
-0.266462609 0.461526539 0.751499940
-0.266462609 -0.461526539 0.751499940
ATOMIC_POSITIONS (crystal)
As 0.249540486 0.249540909 0.249540909
As -0.249540486 -0.249540909 -0.249540909
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW K-POINTS
-0.0000001 0.0000000 0.1663340 0.0625000
-0.1563701 -0.2708403 0.2772232 0.1250000
0.3127400 0.5416807 -0.0554444 0.1250000
0.1563699 0.2708403 0.0554448 0.1250000
-0.3127402 -0.0000000 0.3881124 0.0625000
0.1563699 0.8125210 0.0554448 0.1250000
-0.0000001 0.5416807 0.1663340 0.1250000
0.6254800 0.0000000 -0.2772229 0.0625000
0.4691100 -0.2708403 -0.1663336 0.1250000
0.3127400 0.0000000 -0.0554444 0.0625000
0.3127398 0.0000000 0.2772235 0.0625000
0.1563697 -0.2708403 0.3881127 0.1250000
0.6254798 0.5416807 0.0554451 0.1250000
0.4691098 0.2708403 0.1663343 0.1250000
-0.0000003 0.0000000 0.4990019 0.0625000
0.4691098 0.8125210 0.1663343 0.1250000
0.3127398 0.5416807 0.2772235 0.1250000
0.9382199 0.0000000 -0.1663333 0.0625000
0.7818499 -0.2708403 -0.0554441 0.1250000
0.6254798 0.0000000 0.0554451 0.0625000
extrapolated charge 10.14289, renormalised to 10.00000
total cpu time spent up to now is 87.02 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.5
total cpu time spent up to now is 88.81 secs
total energy = -25.40221831 Ry
Harris-Foulkes estimate = -25.51255460 Ry
estimated scf accuracy < 0.00004890 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.89E-07, avg # of iterations = 2.8
total cpu time spent up to now is 89.90 secs
total energy = -25.40226181 Ry
Harris-Foulkes estimate = -25.40226613 Ry
estimated scf accuracy < 0.00001236 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.24E-07, avg # of iterations = 1.0
total cpu time spent up to now is 90.74 secs
total energy = -25.40226141 Ry
Harris-Foulkes estimate = -25.40226218 Ry
estimated scf accuracy < 0.00000185 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.85E-08, avg # of iterations = 2.0
total cpu time spent up to now is 91.65 secs
End of self-consistent calculation
k =-0.0000 0.0000 0.1663 ( 531 PWs) bands (ev):
-4.8571 8.0669 10.8084 10.8084 13.4872 17.1509 17.1509 18.1564
18.8055
k =-0.1564-0.2708 0.2772 ( 522 PWs) bands (ev):
-3.3906 3.7771 8.3110 12.4552 12.5413 13.8273 15.5882 19.1079
19.9616
k = 0.3127 0.5417-0.0554 ( 520 PWs) bands (ev):
-1.1921 0.2929 9.1552 9.8748 11.2993 14.4705 16.5938 17.2028
22.2051
k = 0.1564 0.2708 0.0554 ( 525 PWs) bands (ev):
-4.1293 5.8733 9.4664 10.2076 12.3829 16.2005 17.3776 17.8455
18.6950
k =-0.3127-0.0000 0.3881 ( 519 PWs) bands (ev):
-2.6756 4.3670 7.7147 8.1651 8.9259 15.8309 19.0442 19.9388
20.3798
k = 0.1564 0.8125 0.0554 ( 510 PWs) bands (ev):
-0.0017 1.4935 4.8544 6.2363 11.6450 16.1138 18.1162 21.6772
22.6727
k =-0.0000 0.5417 0.1663 ( 521 PWs) bands (ev):
-1.9387 2.2566 6.9503 8.4359 12.2655 14.6610 18.4403 19.3600
20.3123
k = 0.6255 0.0000-0.2772 ( 510 PWs) bands (ev):
-0.7599 3.5804 4.1274 7.4525 8.2199 15.1092 20.3361 21.3635
24.1077
k = 0.4691-0.2708-0.1663 ( 521 PWs) bands (ev):
-1.9387 2.2566 6.9503 8.4359 12.2655 14.6610 18.4403 19.3600
20.3123
k = 0.3127 0.0000-0.0554 ( 525 PWs) bands (ev):
-4.1293 5.8733 9.4664 10.2076 12.3829 16.2005 17.3776 17.8455
18.6949
k = 0.3127 0.0000 0.2772 ( 522 PWs) bands (ev):
-3.3906 3.7771 8.3110 12.4552 12.5413 13.8273 15.5882 19.1079
19.9616
k = 0.1564-0.2708 0.3881 ( 519 PWs) bands (ev):
-2.6756 4.3670 7.7147 8.1651 8.9259 15.8308 19.0442 19.9388
20.3798
k = 0.6255 0.5417 0.0554 ( 510 PWs) bands (ev):
-0.0018 1.4935 4.8544 6.2363 11.6450 16.1138 18.1162 21.6772
22.6727
k = 0.4691 0.2708 0.1663 ( 521 PWs) bands (ev):
-1.9387 2.2566 6.9503 8.4359 12.2655 14.6610 18.4403 19.3600
20.3122
k =-0.0000 0.0000 0.4990 ( 522 PWs) bands (ev):
-2.6421 1.8116 11.1493 11.1494 13.1773 13.1773 14.2905 15.6360
23.2087
k = 0.4691 0.8125 0.1663 ( 520 PWs) bands (ev):
-0.4514 0.7671 5.5853 9.1570 10.6826 15.7722 18.3801 20.8956
21.9056
k = 0.3127 0.5417 0.2772 ( 510 PWs) bands (ev):
-0.7599 3.5804 4.1274 7.4525 8.2199 15.1092 20.3361 21.3635
24.1077
k = 0.9382 0.0000-0.1663 ( 520 PWs) bands (ev):
-0.4514 0.7671 5.5853 9.1570 10.6826 15.7722 18.3801 20.8956
21.9056
k = 0.7818-0.2708-0.0554 ( 510 PWs) bands (ev):
-0.0018 1.4935 4.8544 6.2363 11.6450 16.1138 18.1162 21.6772
22.6727
k = 0.6255 0.0000 0.0554 ( 520 PWs) bands (ev):
-1.1921 0.2929 9.1552 9.8748 11.2993 14.4705 16.5937 17.2028
22.2051
the Fermi energy is 13.2346 ev
! total energy = -25.40226160 Ry
Harris-Foulkes estimate = -25.40226162 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000048 0.00000000 0.00199340
atom 2 type 1 force = -0.00000048 -0.00000000 -0.00199340
Total force = 0.002819 Total SCF correction = 0.000006
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 495.66
0.00340392 -0.00000000 -0.00000001 500.73 -0.00 -0.00
-0.00000000 0.00340390 -0.00000000 -0.00 500.73 -0.00
-0.00000001 -0.00000000 0.00330052 -0.00 -0.00 485.52
Entering Dynamics; it = 12 time = 0.07986 pico-seconds
new lattice vectors (alat unit) :
0.532972815 0.000000000 0.750372799
-0.266487321 0.461569029 0.750372406
-0.266487321 -0.461569029 0.750372406
new unit-cell volume = 190.7906 (a.u.)^3
new positions in cryst coord
As 0.249948525 0.249948514 0.249948514
As -0.249948525 -0.249948514 -0.249948514
new positions in cart coord (alat unit)
As -0.000000451 0.000000000 0.562663509
As 0.000000451 -0.000000000 -0.562663509
Ekin = 0.00163712 Ry T = 1578.1 K Etot = -24.75128573
CELL_PARAMETERS (alat)
0.532972815 0.000000000 0.750372799
-0.266487321 0.461569029 0.750372406
-0.266487321 -0.461569029 0.750372406
ATOMIC_POSITIONS (crystal)
As 0.249948525 0.249948514 0.249948514
As -0.249948525 -0.249948514 -0.249948514
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW K-POINTS
-0.0000001 0.0000000 0.1665839 0.0625000
-0.1563557 -0.2708154 0.2776397 0.1250000
0.3127111 0.5416308 -0.0555277 0.1250000
0.1563555 0.2708154 0.0555281 0.1250000
-0.3127112 -0.0000000 0.3886956 0.0625000
0.1563555 0.8124462 0.0555281 0.1250000
-0.0000001 0.5416308 0.1665839 0.1250000
0.6254222 0.0000000 -0.2776394 0.0625000
0.4690666 -0.2708154 -0.1665835 0.1250000
0.3127111 0.0000000 -0.0555277 0.0625000
0.3127109 0.0000000 0.2776401 0.0625000
0.1563553 -0.2708154 0.3886959 0.1250000
0.6254220 0.5416308 0.0555285 0.1250000
0.4690665 0.2708154 0.1665843 0.1250000
-0.0000002 0.0000000 0.4997518 0.0625000
0.4690665 0.8124462 0.1665843 0.1250000
0.3127109 0.5416308 0.2776401 0.1250000
0.9381332 0.0000000 -0.1665832 0.0625000
0.7817776 -0.2708154 -0.0555273 0.1250000
0.6254220 0.0000000 0.0555285 0.0625000
extrapolated charge 9.98682, renormalised to 10.00000
total cpu time spent up to now is 92.96 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.6
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.45E-08, avg # of iterations = 1.1
total cpu time spent up to now is 95.14 secs
total energy = -25.40144358 Ry
Harris-Foulkes estimate = -25.39168499 Ry
estimated scf accuracy < 0.00000243 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.43E-08, avg # of iterations = 2.0
total cpu time spent up to now is 96.13 secs
total energy = -25.40144397 Ry
Harris-Foulkes estimate = -25.40144402 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.40E-09, avg # of iterations = 1.0
total cpu time spent up to now is 96.96 secs
End of self-consistent calculation
k =-0.0000 0.0000 0.1666 ( 531 PWs) bands (ev):
-4.8484 8.1091 10.8181 10.8181 13.5165 17.1759 17.1759 18.1798
18.8385
k =-0.1564-0.2708 0.2776 ( 522 PWs) bands (ev):
-3.3805 3.7915 8.3435 12.5072 12.5240 13.8446 15.6169 19.1528
19.9702
k = 0.3127 0.5416-0.0555 ( 520 PWs) bands (ev):
-1.1836 0.3055 9.1868 9.8881 11.3173 14.4961 16.6252 17.2561
22.2656
k = 0.1564 0.2708 0.0555 ( 525 PWs) bands (ev):
-4.1214 5.8900 9.4762 10.2386 12.4094 16.2452 17.4175 17.8795
18.7254
k =-0.3127-0.0000 0.3887 ( 519 PWs) bands (ev):
-2.6630 4.3979 7.7285 8.1702 8.9431 15.8493 19.0646 19.9571
20.4020
k = 0.1564 0.8124 0.0555 ( 510 PWs) bands (ev):
0.0142 1.5055 4.8642 6.2588 11.6724 16.1349 18.1267 21.7235
22.7202
k =-0.0000 0.5416 0.1666 ( 521 PWs) bands (ev):
-1.9297 2.2693 6.9662 8.4566 12.3029 14.6992 18.4670 19.3829
20.3401
k = 0.6254 0.0000-0.2776 ( 510 PWs) bands (ev):
-0.7476 3.6046 4.1400 7.4581 8.2423 15.1346 20.3735 21.3984
24.1565
k = 0.4691-0.2708-0.1666 ( 521 PWs) bands (ev):
-1.9297 2.2693 6.9663 8.4565 12.3029 14.6992 18.4670 19.3829
20.3401
k = 0.3127 0.0000-0.0555 ( 525 PWs) bands (ev):
-4.1214 5.8900 9.4762 10.2386 12.4094 16.2452 17.4176 17.8795
18.7253
k = 0.3127 0.0000 0.2776 ( 522 PWs) bands (ev):
-3.3805 3.7915 8.3435 12.5072 12.5240 13.8446 15.6169 19.1528
19.9702
k = 0.1564-0.2708 0.3887 ( 519 PWs) bands (ev):
-2.6630 4.3979 7.7285 8.1702 8.9431 15.8493 19.0646 19.9571
20.4019
k = 0.6254 0.5416 0.0555 ( 510 PWs) bands (ev):
0.0142 1.5055 4.8642 6.2588 11.6724 16.1349 18.1268 21.7235
22.7202
k = 0.4691 0.2708 0.1666 ( 521 PWs) bands (ev):
-1.9297 2.2693 6.9662 8.4565 12.3029 14.6992 18.4670 19.3829
20.3400
k =-0.0000 0.0000 0.4998 ( 522 PWs) bands (ev):
-2.6265 1.8399 11.1567 11.1567 13.1884 13.1884 14.3002 15.6457
23.2486
k = 0.4691 0.8124 0.1666 ( 520 PWs) bands (ev):
-0.4314 0.7883 5.5931 9.1648 10.6938 15.7881 18.3941 20.9259
21.9387
k = 0.3127 0.5416 0.2776 ( 510 PWs) bands (ev):
-0.7476 3.6046 4.1400 7.4581 8.2423 15.1346 20.3735 21.3984
24.1565
k = 0.9381 0.0000-0.1666 ( 520 PWs) bands (ev):
-0.4314 0.7883 5.5931 9.1647 10.6938 15.7881 18.3941 20.9260
21.9387
k = 0.7818-0.2708-0.0555 ( 510 PWs) bands (ev):
0.0142 1.5055 4.8642 6.2588 11.6724 16.1349 18.1268 21.7235
22.7202
k = 0.6254 0.0000 0.0555 ( 520 PWs) bands (ev):
-1.1836 0.3055 9.1868 9.8881 11.3173 14.4961 16.6252 17.2561
22.2656
the Fermi energy is 13.2457 ev
! total energy = -25.40144397 Ry
Harris-Foulkes estimate = -25.40144397 Ry
estimated scf accuracy < 6.7E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00022991
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00022991
Total force = 0.000325 Total SCF correction = 0.000011
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 499.65
0.00342362 0.00000000 -0.00000000 503.63 0.00 -0.00
0.00000000 0.00342361 0.00000000 0.00 503.63 0.00
-0.00000000 0.00000000 0.00334242 -0.00 0.00 491.69
Entering Dynamics; it = 13 time = 0.08712 pico-seconds
new lattice vectors (alat unit) :
0.533268088 0.000000000 0.748463075
-0.266635087 0.461824539 0.748462774
-0.266635087 -0.461824539 0.748462774
new unit-cell volume = 190.5159 (a.u.)^3
new positions in cryst coord
As 0.249953333 0.249953322 0.249953322
As -0.249953333 -0.249953322 -0.249953322
new positions in cart coord (alat unit)
As -0.000000515 0.000000000 0.561242354
As 0.000000515 -0.000000000 -0.561242354
Ekin = 0.00002348 Ry T = 1446.7 K Etot = -24.75293639
CELL_PARAMETERS (alat)
0.533268088 0.000000000 0.748463075
-0.266635087 0.461824539 0.748462774
-0.266635087 -0.461824539 0.748462774
ATOMIC_POSITIONS (crystal)
As 0.249953333 0.249953322 0.249953322
As -0.249953333 -0.249953322 -0.249953322
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW K-POINTS
-0.0000001 0.0000000 0.1670090 0.0625000
-0.1562690 -0.2706656 0.2783481 0.1250000
0.3125378 0.5413311 -0.0556694 0.1250000
0.1562689 0.2706656 0.0556698 0.1250000
-0.3125380 -0.0000000 0.3896873 0.0625000
0.1562689 0.8119967 0.0556698 0.1250000
-0.0000001 0.5413311 0.1670090 0.1250000
0.6250758 0.0000000 -0.2783477 0.0625000
0.4688068 -0.2706656 -0.1670085 0.1250000
0.3125378 0.0000000 -0.0556694 0.0625000
0.3125377 0.0000000 0.2783485 0.0625000
0.1562688 -0.2706656 0.3896877 0.1250000
0.6250756 0.5413311 0.0556702 0.1250000
0.4688067 0.2706656 0.1670094 0.1250000
-0.0000002 0.0000000 0.5010269 0.0625000
0.4688067 0.8119967 0.1670094 0.1250000
0.3125377 0.5413311 0.2783485 0.1250000
0.9376135 0.0000000 -0.1670081 0.0625000
0.7813446 -0.2706656 -0.0556689 0.1250000
0.6250756 0.0000000 0.0556702 0.0625000
extrapolated charge 9.98558, renormalised to 10.00000
total cpu time spent up to now is 98.27 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.38E-09, avg # of iterations = 2.0
total cpu time spent up to now is 100.36 secs
total energy = -25.40053014 Ry
Harris-Foulkes estimate = -25.38987835 Ry
estimated scf accuracy < 0.00000041 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.13E-09, avg # of iterations = 2.9
total cpu time spent up to now is 101.46 secs
End of self-consistent calculation
k =-0.0000 0.0000 0.1670 ( 531 PWs) bands (ev):
-4.8378 8.1721 10.8196 10.8196 13.5448 17.2019 17.2019 18.1933
18.8912
k =-0.1563-0.2707 0.2783 ( 522 PWs) bands (ev):
-3.3682 3.8044 8.3929 12.5243 12.5387 13.8579 15.6460 19.2155
19.9652
k = 0.3125 0.5413-0.0557 ( 520 PWs) bands (ev):
-1.1769 0.3192 9.2333 9.8982 11.3340 14.5275 16.6615 17.3359
22.3606
k = 0.1563 0.2707 0.0557 ( 525 PWs) bands (ev):
-4.1128 5.9049 9.4796 10.2812 12.4431 16.3051 17.4752 17.9237
18.7620
k =-0.3125-0.0000 0.3897 ( 519 PWs) bands (ev):
-2.6470 4.4420 7.7400 8.1661 8.9617 15.8687 19.0803 19.9665
20.4145
k = 0.1563 0.8120 0.0557 ( 510 PWs) bands (ev):
0.0333 1.5159 4.8727 6.2912 11.7066 16.1535 18.1287 21.7856
22.7818
k =-0.0000 0.5413 0.1670 ( 521 PWs) bands (ev):
-1.9212 2.2803 6.9840 8.4833 12.3554 14.7541 18.4967 19.4022
20.3679
k = 0.6251 0.0000-0.2783 ( 510 PWs) bands (ev):
-0.7347 3.6322 4.1588 7.4557 8.2703 15.1684 20.4208 21.4384
24.2189
k = 0.4688-0.2707-0.1670 ( 521 PWs) bands (ev):
-1.9212 2.2803 6.9840 8.4833 12.3554 14.7541 18.4967 19.4022
20.3679
k = 0.3125 0.0000-0.0557 ( 525 PWs) bands (ev):
-4.1128 5.9049 9.4796 10.2812 12.4431 16.3050 17.4752 17.9237
18.7619
k = 0.3125 0.0000 0.2783 ( 522 PWs) bands (ev):
-3.3682 3.8044 8.3929 12.5243 12.5387 13.8579 15.6460 19.2155
19.9652
k = 0.1563-0.2707 0.3897 ( 519 PWs) bands (ev):
-2.6469 4.4420 7.7400 8.1661 8.9617 15.8687 19.0803 19.9665
20.4144
k = 0.6251 0.5413 0.0557 ( 510 PWs) bands (ev):
0.0333 1.5159 4.8727 6.2912 11.7065 16.1535 18.1287 21.7856
22.7818
k = 0.4688 0.2707 0.1670 ( 521 PWs) bands (ev):
-1.9212 2.2803 6.9840 8.4833 12.3554 14.7541 18.4967 19.4022
20.3679
k =-0.0000 0.0000 0.5010 ( 522 PWs) bands (ev):
-2.6047 1.8833 11.1536 11.1536 13.1926 13.1926 14.2939 15.6413
23.2987
k = 0.4688 0.8120 0.1670 ( 520 PWs) bands (ev):
-0.4045 0.8195 5.5970 9.1651 10.6974 15.7980 18.3931 20.9619
21.9745
k = 0.3125 0.5413 0.2783 ( 510 PWs) bands (ev):
-0.7347 3.6322 4.1588 7.4557 8.2703 15.1684 20.4208 21.4384
24.2189
k = 0.9376 0.0000-0.1670 ( 520 PWs) bands (ev):
-0.4045 0.8195 5.5970 9.1650 10.6974 15.7980 18.3931 20.9619
21.9745
k = 0.7813-0.2707-0.0557 ( 510 PWs) bands (ev):
0.0333 1.5159 4.8727 6.2912 11.7065 16.1535 18.1287 21.7856
22.7818
k = 0.6251 0.0000 0.0557 ( 520 PWs) bands (ev):
-1.1769 0.3192 9.2333 9.8982 11.3340 14.5275 16.6615 17.3359
22.3607
the Fermi energy is 13.2499 ev
! total energy = -25.40053063 Ry
Harris-Foulkes estimate = -25.40053067 Ry
estimated scf accuracy < 0.00000010 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000001 0.00000000 0.00020484
atom 2 type 1 force = 0.00000001 -0.00000000 -0.00020484
Total force = 0.000290 Total SCF correction = 0.000001
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 503.89
0.00343856 -0.00000000 0.00000001 505.83 -0.00 0.00
-0.00000000 0.00343856 -0.00000000 -0.00 505.83 -0.00
0.00000001 -0.00000000 0.00339898 0.00 -0.00 500.01
Entering Dynamics; it = 14 time = 0.09438 pico-seconds
new lattice vectors (alat unit) :
0.533960731 0.000000000 0.748484904
-0.266981423 0.462424097 0.748484408
-0.266981423 -0.462424097 0.748484408
new unit-cell volume = 191.0166 (a.u.)^3
new positions in cryst coord
As 0.249962468 0.249962458 0.249962458
As -0.249962468 -0.249962458 -0.249962458
new positions in cart coord (alat unit)
As -0.000000524 0.000000000 0.561279139
As 0.000000524 -0.000000000 -0.561279139
Ekin = 0.00004610 Ry T = 1335.5 K Etot = -24.75293406
CELL_PARAMETERS (alat)
0.533960731 0.000000000 0.748484904
-0.266981423 0.462424097 0.748484408
-0.266981423 -0.462424097 0.748484408
ATOMIC_POSITIONS (crystal)
As 0.249962468 0.249962458 0.249962458
As -0.249962468 -0.249962458 -0.249962458
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW K-POINTS
-0.0000001 0.0000000 0.1670041 0.0625000
-0.1560664 -0.2703146 0.2783400 0.1250000
0.3121324 0.5406293 -0.0556677 0.1250000
0.1560662 0.2703146 0.0556682 0.1250000
-0.3121326 0.0000000 0.3896760 0.0625000
0.1560662 0.8109439 0.0556682 0.1250000
-0.0000001 0.5406293 0.1670041 0.1250000
0.6242650 0.0000000 -0.2783396 0.0625000
0.4681987 -0.2703146 -0.1670037 0.1250000
0.3121324 0.0000000 -0.0556677 0.0625000
0.3121322 0.0000000 0.2783405 0.0625000
0.1560660 -0.2703146 0.3896764 0.1250000
0.6242648 0.5406293 0.0556686 0.1250000
0.4681985 0.2703146 0.1670046 0.1250000
-0.0000003 0.0000000 0.5010123 0.0625000
0.4681985 0.8109439 0.1670046 0.1250000
0.3121322 0.5406293 0.2783405 0.1250000
0.9363973 0.0000000 -0.1670032 0.0625000
0.7803310 -0.2703146 -0.0556673 0.1250000
0.6242648 0.0000000 0.0556686 0.0625000
extrapolated charge 10.02621, renormalised to 10.00000
total cpu time spent up to now is 102.77 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.19E-09, avg # of iterations = 2.2
total cpu time spent up to now is 104.77 secs
total energy = -25.40223700 Ry
Harris-Foulkes estimate = -25.42177878 Ry
estimated scf accuracy < 0.00000060 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.04E-09, avg # of iterations = 3.0
total cpu time spent up to now is 106.01 secs
total energy = -25.40223846 Ry
Harris-Foulkes estimate = -25.40223858 Ry
estimated scf accuracy < 0.00000036 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.58E-09, avg # of iterations = 1.0
total cpu time spent up to now is 106.84 secs
End of self-consistent calculation
k =-0.0000 0.0000 0.1670 ( 531 PWs) bands (ev):
-4.8544 8.1368 10.7675 10.7675 13.4697 17.1466 17.1466 18.1244
18.8577
k =-0.1561-0.2703 0.2783 ( 522 PWs) bands (ev):
-3.3878 3.7627 8.3698 12.4785 12.4877 13.8024 15.5779 19.1651
19.9016
k = 0.3121 0.5406-0.0557 ( 520 PWs) bands (ev):
-1.2047 0.2899 9.2063 9.8558 11.2850 14.4808 16.6030 17.2949
22.3310
k = 0.1561 0.2703 0.0557 ( 525 PWs) bands (ev):
-4.1321 5.8561 9.4342 10.2442 12.4027 16.2476 17.4448 17.8733
18.7012
k =-0.3121 0.0000 0.3897 ( 519 PWs) bands (ev):
-2.6672 4.4082 7.7026 8.1224 8.9187 15.8320 19.0142 19.8904
20.3275
k = 0.1561 0.8109 0.0557 ( 510 PWs) bands (ev):
0.0041 1.4791 4.8445 6.2681 11.6617 16.0919 18.0773 21.7258
22.7397
k =-0.0000 0.5406 0.1670 ( 521 PWs) bands (ev):
-1.9464 2.2418 6.9527 8.4503 12.3171 14.7137 18.4447 19.3354
20.2993
k = 0.6243 0.0000-0.2783 ( 510 PWs) bands (ev):
-0.7644 3.5936 4.1369 7.4151 8.2327 15.1392 20.3611 21.3673
24.1451
k = 0.4682-0.2703-0.1670 ( 521 PWs) bands (ev):
-1.9464 2.2418 6.9527 8.4503 12.3171 14.7137 18.4447 19.3354
20.2994
k = 0.3121 0.0000-0.0557 ( 525 PWs) bands (ev):
-4.1321 5.8561 9.4342 10.2442 12.4027 16.2476 17.4448 17.8733
18.7012
k = 0.3121 0.0000 0.2783 ( 522 PWs) bands (ev):
-3.3878 3.7627 8.3698 12.4785 12.4877 13.8024 15.5779 19.1651
19.9016
k = 0.1561-0.2703 0.3897 ( 519 PWs) bands (ev):
-2.6672 4.4082 7.7026 8.1224 8.9187 15.8320 19.0142 19.8904
20.3275
k = 0.6243 0.5406 0.0557 ( 510 PWs) bands (ev):
0.0041 1.4791 4.8445 6.2681 11.6617 16.0919 18.0773 21.7258
22.7397
k = 0.4682 0.2703 0.1670 ( 521 PWs) bands (ev):
-1.9464 2.2418 6.9527 8.4503 12.3171 14.7137 18.4447 19.3354
20.2994
k =-0.0000 0.0000 0.5010 ( 522 PWs) bands (ev):
-2.6223 1.8615 11.1014 11.1014 13.1395 13.1395 14.2194 15.5684
23.2396
k = 0.4682 0.8109 0.1670 ( 520 PWs) bands (ev):
-0.4265 0.7932 5.5648 9.1211 10.6437 15.7368 18.3108 20.9076
21.9096
k = 0.3121 0.5406 0.2783 ( 510 PWs) bands (ev):
-0.7644 3.5936 4.1369 7.4151 8.2327 15.1392 20.3611 21.3673
24.1452
k = 0.9364 0.0000-0.1670 ( 520 PWs) bands (ev):
-0.4265 0.7932 5.5648 9.1211 10.6437 15.7368 18.3108 20.9076
21.9096
k = 0.7803-0.2703-0.0557 ( 510 PWs) bands (ev):
0.0041 1.4791 4.8445 6.2681 11.6617 16.0919 18.0773 21.7258
22.7397
k = 0.6243 0.0000 0.0557 ( 520 PWs) bands (ev):
-1.2047 0.2899 9.2063 9.8558 11.2850 14.4808 16.6030 17.2949
22.3310
the Fermi energy is 13.1968 ev
! total energy = -25.40223842 Ry
Harris-Foulkes estimate = -25.40223847 Ry
estimated scf accuracy < 0.00000010 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000001 0.00000000 0.00016293
atom 2 type 1 force = 0.00000001 -0.00000000 -0.00016293
Total force = 0.000230 Total SCF correction = 0.000001
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 496.67
0.00338455 0.00000000 0.00000000 497.88 0.00 0.00
0.00000000 0.00338455 0.00000000 0.00 497.88 0.00
0.00000000 0.00000000 0.00335980 0.00 0.00 494.24
Entering Dynamics; it = 15 time = 0.10164 pico-seconds
new lattice vectors (alat unit) :
0.533778091 0.000000000 0.747947832
-0.266889963 0.462265955 0.747947262
-0.266889963 -0.462265955 0.747947262
new unit-cell volume = 190.7489 (a.u.)^3
new positions in cryst coord
As 0.249975019 0.249975011 0.249975011
As -0.249975019 -0.249975011 -0.249975011
new positions in cart coord (alat unit)
As -0.000000455 0.000000000 0.560904524
As 0.000000455 -0.000000000 -0.560904524
Ekin = 0.00001874 Ry T = 1240.2 K Etot = -24.75296753
CELL_PARAMETERS (alat)
0.533778091 0.000000000 0.747947832
-0.266889963 0.462265955 0.747947262
-0.266889963 -0.462265955 0.747947262
ATOMIC_POSITIONS (crystal)
As 0.249975019 0.249975011 0.249975011
As -0.249975019 -0.249975011 -0.249975011
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW K-POINTS
-0.0000001 -0.0000000 0.1671240 0.0625000
-0.1561198 -0.2704071 0.2785399 0.1250000
0.3122393 0.5408142 -0.0557078 0.1250000
0.1561196 0.2704071 0.0557081 0.1250000
-0.3122395 -0.0000000 0.3899558 0.0625000
0.1561196 0.8112213 0.0557081 0.1250000
-0.0000001 0.5408142 0.1671240 0.1250000
0.6244787 0.0000000 -0.2785396 0.0625000
0.4683590 -0.2704071 -0.1671237 0.1250000
0.3122393 -0.0000000 -0.0557078 0.0625000
0.3122391 -0.0000000 0.2785403 0.0625000
0.1561194 -0.2704071 0.3899562 0.1250000
0.6244785 0.5408142 0.0557085 0.1250000
0.4683588 0.2704071 0.1671244 0.1250000
-0.0000004 -0.0000000 0.5013721 0.0625000
0.4683588 0.8112213 0.1671244 0.1250000
0.3122391 0.5408142 0.2785403 0.1250000
0.9367179 -0.0000000 -0.1671233 0.0625000
0.7805982 -0.2704071 -0.0557074 0.1250000
0.6244785 -0.0000000 0.0557085 0.0625000
extrapolated charge 9.98597, renormalised to 10.00000
total cpu time spent up to now is 108.15 secs
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 = 3.37E-09, avg # of iterations = 3.1
total cpu time spent up to now is 110.18 secs
total energy = -25.40133211 Ry
Harris-Foulkes estimate = -25.39094750 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.69E-09, avg # of iterations = 3.0
total cpu time spent up to now is 111.43 secs
total energy = -25.40133253 Ry
Harris-Foulkes estimate = -25.40133256 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.01E-09, avg # of iterations = 1.0
total cpu time spent up to now is 112.26 secs
End of self-consistent calculation
k =-0.0000-0.0000 0.1671 ( 531 PWs) bands (ev):
-4.8449 8.1680 10.7881 10.7881 13.5065 17.1752 17.1752 18.1547
18.8850
k =-0.1561-0.2704 0.2785 ( 522 PWs) bands (ev):
-3.3767 3.7824 8.3926 12.5018 12.5107 13.8275 15.6121 19.2020
19.9245
k = 0.3122 0.5408-0.0557 ( 520 PWs) bands (ev):
-1.1920 0.3051 9.2297 9.8750 11.3085 14.5076 16.6356 17.3329
22.3689
k = 0.1561 0.2704 0.0557 ( 525 PWs) bands (ev):
-4.1221 5.8792 9.4528 10.2703 12.4277 16.2862 17.4726 17.9051
18.7348
k =-0.3122-0.0000 0.3900 ( 519 PWs) bands (ev):
-2.6548 4.4337 7.7202 8.1381 8.9405 15.8514 19.0441 19.9223
20.3644
k = 0.1561 0.8112 0.0557 ( 510 PWs) bands (ev):
0.0208 1.4963 4.8578 6.2861 11.6885 16.1207 18.0975 21.7661
22.7731
k =-0.0000 0.5408 0.1671 ( 521 PWs) bands (ev):
-1.9342 2.2598 6.9697 8.4705 12.3465 14.7446 18.4729 19.3664
20.3335
k = 0.6245 0.0000-0.2785 ( 510 PWs) bands (ev):
-0.7492 3.6163 4.1506 7.4301 8.2549 15.1598 20.3973 21.4057
24.1907
k = 0.4684-0.2704-0.1671 ( 521 PWs) bands (ev):
-1.9342 2.2598 6.9697 8.4705 12.3465 14.7446 18.4729 19.3664
20.3335
k = 0.3122-0.0000-0.0557 ( 525 PWs) bands (ev):
-4.1221 5.8792 9.4528 10.2703 12.4277 16.2862 17.4726 17.9051
18.7348
k = 0.3122-0.0000 0.2785 ( 522 PWs) bands (ev):
-3.3767 3.7824 8.3926 12.5018 12.5107 13.8275 15.6121 19.2020
19.9245
k = 0.1561-0.2704 0.3900 ( 519 PWs) bands (ev):
-2.6548 4.4337 7.7202 8.1381 8.9405 15.8514 19.0441 19.9223
20.3644
k = 0.6245 0.5408 0.0557 ( 510 PWs) bands (ev):
0.0208 1.4963 4.8578 6.2861 11.6885 16.1207 18.0975 21.7661
22.7731
k = 0.4684 0.2704 0.1671 ( 521 PWs) bands (ev):
-1.9342 2.2598 6.9697 8.4705 12.3465 14.7446 18.4729 19.3664
20.3335
k =-0.0000-0.0000 0.5014 ( 522 PWs) bands (ev):
-2.6093 1.8821 11.1207 11.1207 13.1612 13.1612 14.2462 15.5952
23.2761
k = 0.4684 0.8112 0.1671 ( 520 PWs) bands (ev):
-0.4104 0.8122 5.5783 9.1381 10.6654 15.7631 18.3421 20.9381
21.9448
k = 0.3122 0.5408 0.2785 ( 510 PWs) bands (ev):
-0.7492 3.6163 4.1506 7.4301 8.2549 15.1598 20.3973 21.4057
24.1907
k = 0.9367-0.0000-0.1671 ( 520 PWs) bands (ev):
-0.4104 0.8122 5.5783 9.1381 10.6654 15.7631 18.3421 20.9381
21.9448
k = 0.7806-0.2704-0.0557 ( 510 PWs) bands (ev):
0.0208 1.4963 4.8578 6.2861 11.6885 16.1207 18.0975 21.7661
22.7731
k = 0.6245-0.0000 0.0557 ( 520 PWs) bands (ev):
-1.1920 0.3051 9.2297 9.8750 11.3085 14.5076 16.6356 17.3329
22.3689
the Fermi energy is 13.2184 ev
! total energy = -25.40133251 Ry
Harris-Foulkes estimate = -25.40133253 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000001 -0.00000000 0.00010942
atom 2 type 1 force = 0.00000001 0.00000000 -0.00010942
Total force = 0.000155 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 500.46
0.00340839 -0.00000000 0.00000000 501.39 -0.00 0.00
-0.00000000 0.00340839 -0.00000000 -0.00 501.39 -0.00
0.00000000 -0.00000000 0.00338931 0.00 -0.00 498.58
Entering Dynamics; it = 16 time = 0.10890 pico-seconds
new lattice vectors (alat unit) :
0.533871889 0.000000000 0.747277908
-0.266936839 0.462347171 0.747277249
-0.266936839 -0.462347171 0.747277249
new unit-cell volume = 190.6450 (a.u.)^3
new positions in cryst coord
As 0.249989887 0.249989882 0.249989882
As -0.249989887 -0.249989882 -0.249989882
new positions in cart coord (alat unit)
As -0.000000445 -0.000000000 0.560435423
As 0.000000445 0.000000000 -0.560435423
Ekin = 0.00000433 Ry T = 1157.5 K Etot = -24.75298578
CELL_PARAMETERS (alat)
0.533871889 0.000000000 0.747277908
-0.266936839 0.462347171 0.747277249
-0.266936839 -0.462347171 0.747277249
ATOMIC_POSITIONS (crystal)
As 0.249989887 0.249989882 0.249989882
As -0.249989887 -0.249989882 -0.249989882
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW K-POINTS
-0.0000001 0.0000000 0.1672739 0.0625000
-0.1560924 -0.2703596 0.2787897 0.1250000
0.3121845 0.5407192 -0.0557577 0.1250000
0.1560922 0.2703596 0.0557581 0.1250000
-0.3121847 -0.0000000 0.3903055 0.0625000
0.1560922 0.8110788 0.0557581 0.1250000
-0.0000001 0.5407192 0.1672739 0.1250000
0.6243690 0.0000000 -0.2787893 0.0625000
0.4682768 -0.2703596 -0.1672735 0.1250000
0.3121845 0.0000000 -0.0557577 0.0625000
0.3121842 0.0000000 0.2787900 0.0625000
0.1560919 -0.2703596 0.3903058 0.1250000
0.6243688 0.5407192 0.0557585 0.1250000
0.4682765 0.2703596 0.1672743 0.1250000
-0.0000004 0.0000000 0.5018216 0.0625000
0.4682765 0.8110788 0.1672743 0.1250000
0.3121842 0.5407192 0.2787900 0.1250000
0.9365534 0.0000000 -0.1672731 0.0625000
0.7804611 -0.2703596 -0.0557573 0.1250000
0.6243688 0.0000000 0.0557585 0.0625000
extrapolated charge 9.99455, renormalised to 10.00000
total cpu time spent up to now is 113.57 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.9
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.09E-09, avg # of iterations = 3.4
total cpu time spent up to now is 115.66 secs
End of self-consistent calculation
k =-0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8402 8.1906 10.7897 10.7897 13.5172 17.1858 17.1858 18.1612
18.9064
k =-0.1561-0.2704 0.2788 ( 522 PWs) bands (ev):
-3.3714 3.7878 8.4114 12.5098 12.5163 13.8340 15.6237 19.2253
19.9260
k = 0.3122 0.5407-0.0558 ( 520 PWs) bands (ev):
-1.1886 0.3109 9.2475 9.8799 11.3159 14.5198 16.6502 17.3624
22.4047
k = 0.1561 0.2704 0.0558 ( 525 PWs) bands (ev):
-4.1182 5.8852 9.4552 10.2861 12.4411 16.3079 17.4959 17.9219
18.7492
k =-0.3122-0.0000 0.3903 ( 519 PWs) bands (ev):
-2.6482 4.4497 7.7259 8.1382 8.9484 15.8616 19.0508 19.9271
20.3696
k = 0.1561 0.8111 0.0558 ( 510 PWs) bands (ev):
0.0283 1.5008 4.8626 6.2991 11.7016 16.1283 18.1016 21.7887
22.7975
k =-0.0000 0.5407 0.1673 ( 521 PWs) bands (ev):
-1.9302 2.2645 6.9775 8.4815 12.3658 14.7652 18.4857 19.3751
20.3447
k = 0.6244 0.0000-0.2788 ( 510 PWs) bands (ev):
-0.7439 3.6267 4.1590 7.4308 8.2660 15.1751 20.4147 21.4206
24.2126
k = 0.4683-0.2704-0.1673 ( 521 PWs) bands (ev):
-1.9302 2.2645 6.9775 8.4815 12.3658 14.7652 18.4857 19.3751
20.3447
k = 0.3122 0.0000-0.0558 ( 525 PWs) bands (ev):
-4.1182 5.8852 9.4552 10.2861 12.4411 16.3079 17.4959 17.9219
18.7492
k = 0.3122 0.0000 0.2788 ( 522 PWs) bands (ev):
-3.3714 3.7878 8.4114 12.5098 12.5163 13.8340 15.6237 19.2253
19.9260
k = 0.1561-0.2704 0.3903 ( 519 PWs) bands (ev):
-2.6482 4.4497 7.7259 8.1382 8.9484 15.8616 19.0508 19.9271
20.3696
k = 0.6244 0.5407 0.0558 ( 510 PWs) bands (ev):
0.0283 1.5008 4.8626 6.2991 11.7016 16.1283 18.1016 21.7887
22.7975
k = 0.4683 0.2704 0.1673 ( 521 PWs) bands (ev):
-1.9302 2.2645 6.9775 8.4815 12.3658 14.7652 18.4857 19.3751
20.3447
k =-0.0000 0.0000 0.5018 ( 522 PWs) bands (ev):
-2.6007 1.8982 11.1209 11.1209 13.1641 13.1641 14.2462 15.5959
23.2961
k = 0.4683 0.8111 0.1673 ( 520 PWs) bands (ev):
-0.4000 0.8239 5.5814 9.1397 10.6684 15.7676 18.3433 20.9522
21.9598
k = 0.3122 0.5407 0.2788 ( 510 PWs) bands (ev):
-0.7439 3.6267 4.1590 7.4308 8.2660 15.1751 20.4147 21.4206
24.2126
k = 0.9366 0.0000-0.1673 ( 520 PWs) bands (ev):
-0.4000 0.8239 5.5815 9.1397 10.6684 15.7676 18.3433 20.9522
21.9598
k = 0.7805-0.2704-0.0558 ( 510 PWs) bands (ev):
0.0283 1.5008 4.8626 6.2991 11.7016 16.1283 18.1016 21.7887
22.7975
k = 0.6244 0.0000 0.0558 ( 520 PWs) bands (ev):
-1.1886 0.3109 9.2475 9.8799 11.3159 14.5198 16.6502 17.3624
22.4047
the Fermi energy is 13.4600 ev
! total energy = -25.40098904 Ry
Harris-Foulkes estimate = -25.39702682 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000001 0.00000000 0.00004548
atom 2 type 1 force = 0.00000001 -0.00000000 -0.00004548
Total force = 0.000064 Total SCF correction = 0.000010
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 502.87
0.00342020 0.00000000 -0.00000000 503.13 0.00 -0.00
0.00000000 0.00342020 0.00000000 0.00 503.13 0.00
-0.00000000 0.00000000 0.00341496 -0.00 0.00 502.36
Entering Dynamics; it = 17 time = 0.11616 pico-seconds
new lattice vectors (alat unit) :
0.534176344 0.000000000 0.747697454
-0.267089061 0.462610815 0.747696840
-0.267089061 -0.462610815 0.747696840
new unit-cell volume = 190.9697 (a.u.)^3
new positions in cryst coord
As 0.250005735 0.250005733 0.250005733
As -0.250005735 -0.250005733 -0.250005733
new positions in cart coord (alat unit)
As -0.000000444 0.000000000 0.560785645
As 0.000000444 -0.000000000 -0.560785645
Ekin = 0.00000487 Ry T = 1085.2 K Etot = -24.75299490
CELL_PARAMETERS (alat)
0.534176344 0.000000000 0.747697454
-0.267089061 0.462610815 0.747696840
-0.267089061 -0.462610815 0.747696840
ATOMIC_POSITIONS (crystal)
As 0.250005735 0.250005733 0.250005733
As -0.250005735 -0.250005733 -0.250005733
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW K-POINTS
-0.0000001 0.0000000 0.1671800 0.0625000
-0.1560035 -0.2702055 0.2786332 0.1250000
0.3120065 0.5404111 -0.0557264 0.1250000
0.1560032 0.2702055 0.0557268 0.1250000
-0.3120068 -0.0000000 0.3900864 0.0625000
0.1560032 0.8106166 0.0557268 0.1250000
-0.0000001 0.5404111 0.1671800 0.1250000
0.6240132 0.0000000 -0.2786329 0.0625000
0.4680099 -0.2702055 -0.1671796 0.1250000
0.3120065 0.0000000 -0.0557264 0.0625000
0.3120063 0.0000000 0.2786336 0.0625000
0.1560029 -0.2702055 0.3900868 0.1250000
0.6240129 0.5404111 0.0557272 0.1250000
0.4680096 0.2702055 0.1671804 0.1250000
-0.0000004 0.0000000 0.5015400 0.0625000
0.4680096 0.8106166 0.1671804 0.1250000
0.3120063 0.5404111 0.2786336 0.1250000
0.9360196 0.0000000 -0.1671793 0.0625000
0.7800162 -0.2702055 -0.0557261 0.1250000
0.6240129 0.0000000 0.0557272 0.0625000
extrapolated charge 10.01700, renormalised to 10.00000
total cpu time spent up to now is 116.97 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.96E-09, avg # of iterations = 2.6
total cpu time spent up to now is 118.91 secs
total energy = -25.40209133 Ry
Harris-Foulkes estimate = -25.41449667 Ry
estimated scf accuracy < 0.00000060 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.96E-09, avg # of iterations = 3.0
total cpu time spent up to now is 120.04 secs
total energy = -25.40209207 Ry
Harris-Foulkes estimate = -25.40209211 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.23E-09, avg # of iterations = 1.0
total cpu time spent up to now is 120.87 secs
End of self-consistent calculation
k =-0.0000 0.0000 0.1672 ( 531 PWs) bands (ev):
-4.8520 8.1582 10.7614 10.7614 13.4716 17.1502 17.1502 18.1211
18.8749
k =-0.1560-0.2702 0.2786 ( 522 PWs) bands (ev):
-3.3851 3.7626 8.3875 12.4812 12.4857 13.8007 15.5808 19.1845
19.8912
k = 0.3120 0.5404-0.0557 ( 520 PWs) bands (ev):
-1.2054 0.2918 9.2222 9.8545 11.2855 14.4878 16.6104 17.3227
22.3667
k = 0.1560 0.2702 0.0557 ( 525 PWs) bands (ev):
-4.1309 5.8560 9.4298 10.2569 12.4114 16.2645 17.4649 17.8852
18.7085
k =-0.3120-0.0000 0.3901 ( 519 PWs) bands (ev):
-2.6631 4.4222 7.7025 8.1150 8.9209 15.8352 19.0121 19.8842
20.3212
k = 0.1560 0.8106 0.0557 ( 510 PWs) bands (ev):
0.0083 1.4787 4.8444 6.2786 11.6700 16.0914 18.0714 21.7435
22.7600
k =-0.0000 0.5404 0.1672 ( 521 PWs) bands (ev):
-1.9461 2.2414 6.9560 8.4571 12.3338 14.7312 18.4502 19.3345
20.3019
k = 0.6240 0.0000-0.2786 ( 510 PWs) bands (ev):
-0.7628 3.6002 4.1419 7.4088 8.2393 15.1495 20.3729 21.3744
24.1608
k = 0.4680-0.2702-0.1672 ( 521 PWs) bands (ev):
-1.9461 2.2414 6.9560 8.4571 12.3338 14.7312 18.4502 19.3345
20.3019
k = 0.3120 0.0000-0.0557 ( 525 PWs) bands (ev):
-4.1309 5.8560 9.4298 10.2569 12.4114 16.2645 17.4649 17.8852
18.7085
k = 0.3120 0.0000 0.2786 ( 522 PWs) bands (ev):
-3.3851 3.7626 8.3875 12.4812 12.4857 13.8007 15.5808 19.1845
19.8912
k = 0.1560-0.2702 0.3901 ( 519 PWs) bands (ev):
-2.6631 4.4222 7.7025 8.1150 8.9209 15.8352 19.0121 19.8842
20.3212
k = 0.6240 0.5404 0.0557 ( 510 PWs) bands (ev):
0.0083 1.4787 4.8444 6.2786 11.6700 16.0914 18.0714 21.7435
22.7600
k = 0.4680 0.2702 0.1672 ( 521 PWs) bands (ev):
-1.9461 2.2414 6.9560 8.4571 12.3338 14.7312 18.4502 19.3345
20.3019
k =-0.0000 0.0000 0.5015 ( 522 PWs) bands (ev):
-2.6154 1.8768 11.0933 11.0933 13.1344 13.1344 14.2070 15.5570
23.2524
k = 0.4680 0.8106 0.1672 ( 520 PWs) bands (ev):
-0.4181 0.8028 5.5623 9.1155 10.6382 15.7328 18.2994 20.9143
21.9169
k = 0.3120 0.5404 0.2786 ( 510 PWs) bands (ev):
-0.7628 3.6001 4.1419 7.4088 8.2393 15.1495 20.3729 21.3744
24.1608
k = 0.9360 0.0000-0.1672 ( 520 PWs) bands (ev):
-0.4181 0.8028 5.5623 9.1155 10.6382 15.7328 18.2994 20.9143
21.9169
k = 0.7800-0.2702-0.0557 ( 510 PWs) bands (ev):
0.0083 1.4787 4.8444 6.2786 11.6700 16.0914 18.0714 21.7435
22.7600
k = 0.6240 0.0000 0.0557 ( 520 PWs) bands (ev):
-1.2054 0.2918 9.2222 9.8545 11.2855 14.4878 16.6104 17.3227
22.3667
the Fermi energy is 13.4143 ev
! total energy = -25.40209206 Ry
Harris-Foulkes estimate = -25.40209207 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00002475
atom 2 type 1 force = 0.00000000 0.00000000 0.00002475
Total force = 0.000035 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 497.35
0.00338292 -0.00000000 0.00000000 497.64 -0.00 0.00
-0.00000000 0.00338292 0.00000000 -0.00 497.64 0.00
0.00000000 0.00000000 0.00337690 0.00 0.00 496.76
Entering Dynamics; it = 18 time = 0.12342 pico-seconds
new lattice vectors (alat unit) :
0.534045845 0.000000000 0.747393869
-0.267023819 0.462497804 0.747393253
-0.267023819 -0.462497804 0.747393253
new unit-cell volume = 190.7989 (a.u.)^3
new positions in cryst coord
As 0.250000276 0.250000276 0.250000276
As -0.250000276 -0.250000276 -0.250000276
new positions in cart coord (alat unit)
As -0.000000448 0.000000000 0.560545713
As 0.000000448 -0.000000000 -0.560545713
Ekin = 0.00000327 Ry T = 1021.4 K Etot = -24.75299603
CELL_PARAMETERS (alat)
0.534045845 0.000000000 0.747393869
-0.267023819 0.462497804 0.747393253
-0.267023819 -0.462497804 0.747393253
ATOMIC_POSITIONS (crystal)
As 0.250000276 0.250000276 0.250000276
As -0.250000276 -0.250000276 -0.250000276
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW K-POINTS
-0.0000001 0.0000000 0.1672479 0.0625000
-0.1560416 -0.2702716 0.2787464 0.1250000
0.3120828 0.5405431 -0.0557491 0.1250000
0.1560413 0.2702716 0.0557494 0.1250000
-0.3120830 -0.0000000 0.3902449 0.0625000
0.1560413 0.8108147 0.0557494 0.1250000
-0.0000001 0.5405431 0.1672479 0.1250000
0.6241657 0.0000000 -0.2787460 0.0625000
0.4681242 -0.2702716 -0.1672475 0.1250000
0.3120828 0.0000000 -0.0557491 0.0625000
0.3120825 0.0000000 0.2787468 0.0625000
0.1560411 -0.2702716 0.3902453 0.1250000
0.6241654 0.5405431 0.0557498 0.1250000
0.4681240 0.2702716 0.1672483 0.1250000
-0.0000004 0.0000000 0.5017438 0.0625000
0.4681240 0.8108147 0.1672483 0.1250000
0.3120825 0.5405431 0.2787468 0.1250000
0.9362483 0.0000000 -0.1672472 0.0625000
0.7802068 -0.2702716 -0.0557487 0.1250000
0.6241654 0.0000000 0.0557498 0.0625000
extrapolated charge 9.99105, renormalised to 10.00000
total cpu time spent up to now is 122.18 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.64E-09, avg # of iterations = 3.0
total cpu time spent up to now is 124.22 secs
End of self-consistent calculation
k =-0.0000 0.0000 0.1672 ( 531 PWs) bands (ev):
-4.8443 8.1782 10.7762 10.7762 13.4960 17.1702 17.1702 18.1426
18.8956
k =-0.1560-0.2703 0.2787 ( 522 PWs) bands (ev):
-3.3764 3.7766 8.4032 12.4975 12.5023 13.8191 15.6044 19.2089
19.9103
k = 0.3121 0.5405-0.0557 ( 520 PWs) bands (ev):
-1.1956 0.3031 9.2385 9.8688 11.3026 14.5062 16.6332 17.3476
22.3924
k = 0.1560 0.2703 0.0557 ( 525 PWs) bands (ev):
-4.1228 5.8719 9.4436 10.2745 12.4291 16.2896 17.4856 17.9066
18.7315
k =-0.3121-0.0000 0.3902 ( 519 PWs) bands (ev):
-2.6536 4.4388 7.7162 8.1275 8.9366 15.8520 19.0328 19.9067
20.3460
k = 0.1560 0.8108 0.0557 ( 510 PWs) bands (ev):
0.0202 1.4911 4.8556 6.2920 11.6883 16.1113 18.0888 21.7697
22.7838
k =-0.0000 0.5405 0.1672 ( 521 PWs) bands (ev):
-1.9366 2.2543 6.9691 8.4720 12.3532 14.7520 18.4710 19.3568
20.3253
k = 0.6242 0.0000-0.2787 ( 510 PWs) bands (ev):
-0.7518 3.6155 4.1531 7.4208 8.2551 15.1667 20.3965 21.3997
24.1896
k = 0.4681-0.2703-0.1672 ( 521 PWs) bands (ev):
-1.9366 2.2543 6.9691 8.4720 12.3532 14.7520 18.4710 19.3568
20.3253
k = 0.3121 0.0000-0.0557 ( 525 PWs) bands (ev):
-4.1228 5.8719 9.4436 10.2745 12.4291 16.2896 17.4856 17.9066
18.7315
k = 0.3121 0.0000 0.2787 ( 522 PWs) bands (ev):
-3.3764 3.7766 8.4032 12.4975 12.5023 13.8191 15.6044 19.2089
19.9103
k = 0.1560-0.2703 0.3902 ( 519 PWs) bands (ev):
-2.6536 4.4388 7.7162 8.1275 8.9366 15.8520 19.0328 19.9067
20.3460
k = 0.6242 0.5405 0.0557 ( 510 PWs) bands (ev):
0.0202 1.4911 4.8556 6.2920 11.6883 16.1113 18.0888 21.7697
22.7838
k = 0.4681 0.2703 0.1672 ( 521 PWs) bands (ev):
-1.9366 2.2543 6.9691 8.4720 12.3532 14.7520 18.4710 19.3568
20.3253
k =-0.0000 0.0000 0.5017 ( 522 PWs) bands (ev):
-2.6057 1.8907 11.1078 11.1078 13.1504 13.1504 14.2273 15.5774
23.2782
k = 0.4681 0.8108 0.1672 ( 520 PWs) bands (ev):
-0.4066 0.8158 5.5736 9.1287 10.6546 15.7512 18.3219 20.9363
21.9411
k = 0.3121 0.5405 0.2787 ( 510 PWs) bands (ev):
-0.7518 3.6155 4.1531 7.4209 8.2551 15.1667 20.3965 21.3997
24.1896
k = 0.9362 0.0000-0.1672 ( 520 PWs) bands (ev):
-0.4066 0.8158 5.5736 9.1287 10.6546 15.7512 18.3219 20.9363
21.9411
k = 0.7802-0.2703-0.0557 ( 510 PWs) bands (ev):
0.0202 1.4911 4.8556 6.2920 11.6883 16.1113 18.0888 21.7697
22.7838
k = 0.6242 0.0000 0.0557 ( 520 PWs) bands (ev):
-1.1956 0.3031 9.2385 9.8688 11.3026 14.5062 16.6332 17.3476
22.3924
the Fermi energy is 13.4387 ev
! total energy = -25.40151315 Ry
Harris-Foulkes estimate = -25.39490981 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000146
atom 2 type 1 force = -0.00000000 0.00000000 0.00000146
Total force = 0.000002 Total SCF correction = 0.000004
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 500.76
0.00340530 0.00000000 0.00000000 500.94 0.00 0.00
0.00000000 0.00340530 0.00000000 0.00 500.94 0.00
0.00000000 0.00000000 0.00340174 0.00 0.00 500.41
Entering Dynamics; it = 19 time = 0.13068 pico-seconds
new lattice vectors (alat unit) :
0.534108852 0.000000000 0.747428303
-0.267055318 0.462552364 0.747427685
-0.267055318 -0.462552364 0.747427685
new unit-cell volume = 190.8527 (a.u.)^3
new positions in cryst coord
As 0.250000245 0.250000246 0.250000246
As -0.250000245 -0.250000246 -0.250000246
new positions in cart coord (alat unit)
As -0.000000446 0.000000000 0.560571468
As 0.000000446 -0.000000000 -0.560571468
Ekin = 0.00000109 Ry T = 964.6 K Etot = -24.75299981
CELL_PARAMETERS (alat)
0.534108852 0.000000000 0.747428303
-0.267055318 0.462552364 0.747427685
-0.267055318 -0.462552364 0.747427685
ATOMIC_POSITIONS (crystal)
As 0.250000245 0.250000246 0.250000246
As -0.250000245 -0.250000246 -0.250000246
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW K-POINTS
-0.0000001 0.0000000 0.1672402 0.0625000
-0.1560232 -0.2702397 0.2787336 0.1250000
0.3120459 0.5404793 -0.0557465 0.1250000
0.1560229 0.2702397 0.0557469 0.1250000
-0.3120462 -0.0000000 0.3902269 0.0625000
0.1560229 0.8107190 0.0557469 0.1250000
-0.0000001 0.5404793 0.1672402 0.1250000
0.6240920 0.0000000 -0.2787332 0.0625000
0.4680690 -0.2702397 -0.1672398 0.1250000
0.3120459 0.0000000 -0.0557465 0.0625000
0.3120457 0.0000000 0.2787339 0.0625000
0.1560227 -0.2702397 0.3902273 0.1250000
0.6240918 0.5404793 0.0557472 0.1250000
0.4680687 0.2702397 0.1672406 0.1250000
-0.0000004 0.0000000 0.5017206 0.0625000
0.4680687 0.8107190 0.1672406 0.1250000
0.3120457 0.5404793 0.2787339 0.1250000
0.9361378 0.0000000 -0.1672395 0.0625000
0.7801148 -0.2702397 -0.0557461 0.1250000
0.6240918 0.0000000 0.0557472 0.0625000
extrapolated charge 10.00282, renormalised to 10.00000
total cpu time spent up to now is 125.53 secs
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 = 1.51E-09, avg # of iterations = 2.2
total cpu time spent up to now is 127.33 secs
total energy = -25.40169601 Ry
Harris-Foulkes estimate = -25.40356327 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.50E-09, avg # of iterations = 2.0
total cpu time spent up to now is 128.38 secs
End of self-consistent calculation
k =-0.0000 0.0000 0.1672 ( 531 PWs) bands (ev):
-4.8480 8.1725 10.7698 10.7698 13.4872 17.1625 17.1625 18.1337
18.8875
k =-0.1560-0.2702 0.2787 ( 522 PWs) bands (ev):
-3.3804 3.7709 8.3981 12.4908 12.4957 13.8112 15.5955 19.2012
19.9005
k = 0.3120 0.5405-0.0557 ( 520 PWs) bands (ev):
-1.2001 0.2983 9.2329 9.8625 11.2954 14.4995 16.6246 17.3402
22.3846
k = 0.1560 0.2702 0.0557 ( 525 PWs) bands (ev):
-4.1267 5.8657 9.4374 10.2686 12.4225 16.2817 17.4778 17.8992
18.7231
k =-0.3120-0.0000 0.3902 ( 519 PWs) bands (ev):
-2.6576 4.4336 7.7100 8.1213 8.9303 15.8437 19.0246 19.8974
20.3364
k = 0.1560 0.8107 0.0557 ( 510 PWs) bands (ev):
0.0155 1.4859 4.8500 6.2868 11.6818 16.1035 18.0798 21.7615
22.7752
k =-0.0000 0.5405 0.1672 ( 521 PWs) bands (ev):
-1.9409 2.2490 6.9634 8.4661 12.3471 14.7452 18.4625 19.3476
20.3166
k = 0.6241 0.0000-0.2787 ( 510 PWs) bands (ev):
-0.7564 3.6100 4.1480 7.4149 8.2491 15.1588 20.3888 21.3910
24.1809
k = 0.4681-0.2702-0.1672 ( 521 PWs) bands (ev):
-1.9409 2.2490 6.9634 8.4661 12.3471 14.7452 18.4625 19.3476
20.3166
k = 0.3120 0.0000-0.0557 ( 525 PWs) bands (ev):
-4.1267 5.8657 9.4374 10.2686 12.4225 16.2817 17.4778 17.8992
18.7231
k = 0.3120 0.0000 0.2787 ( 522 PWs) bands (ev):
-3.3804 3.7709 8.3981 12.4908 12.4957 13.8112 15.5955 19.2012
19.9005
k = 0.1560-0.2702 0.3902 ( 519 PWs) bands (ev):
-2.6576 4.4336 7.7100 8.1213 8.9303 15.8437 19.0246 19.8974
20.3364
k = 0.6241 0.5405 0.0557 ( 510 PWs) bands (ev):
0.0155 1.4859 4.8500 6.2868 11.6818 16.1035 18.0798 21.7615
22.7752
k = 0.4681 0.2702 0.1672 ( 521 PWs) bands (ev):
-1.9409 2.2490 6.9634 8.4661 12.3471 14.7452 18.4625 19.3476
20.3166
k =-0.0000 0.0000 0.5017 ( 522 PWs) bands (ev):
-2.6096 1.8863 11.1010 11.1011 13.1433 13.1433 14.2177 15.5678
23.2686
k = 0.4681 0.8107 0.1672 ( 520 PWs) bands (ev):
-0.4109 0.8113 5.5678 9.1224 10.6471 15.7438 18.3121 20.9277
21.9322
k = 0.3120 0.5405 0.2787 ( 510 PWs) bands (ev):
-0.7564 3.6100 4.1480 7.4149 8.2491 15.1588 20.3888 21.3910
24.1809
k = 0.9361 0.0000-0.1672 ( 520 PWs) bands (ev):
-0.4109 0.8113 5.5678 9.1224 10.6471 15.7438 18.3121 20.9277
21.9322
k = 0.7801-0.2702-0.0557 ( 510 PWs) bands (ev):
0.0155 1.4859 4.8500 6.2868 11.6818 16.1035 18.0798 21.7615
22.7752
k = 0.6241 0.0000 0.0557 ( 520 PWs) bands (ev):
-1.2001 0.2983 9.2329 9.8625 11.2954 14.4995 16.6246 17.3402
22.3846
the Fermi energy is 13.4299 ev
! total energy = -25.40169606 Ry
Harris-Foulkes estimate = -25.40169606 Ry
estimated scf accuracy < 4.3E-10 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000106
atom 2 type 1 force = -0.00000000 0.00000000 0.00000106
Total force = 0.000001 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 499.07
0.00339349 -0.00000000 0.00000000 499.20 -0.00 0.00
-0.00000000 0.00339349 -0.00000000 -0.00 499.20 -0.00
0.00000000 -0.00000000 0.00339080 0.00 -0.00 498.80
Entering Dynamics; it = 20 time = 0.13794 pico-seconds
new lattice vectors (alat unit) :
0.534079870 0.000000000 0.747316095
-0.267040827 0.462527265 0.747315474
-0.267040827 -0.462527265 0.747315474
new unit-cell volume = 190.8033 (a.u.)^3
new positions in cryst coord
As 0.250000193 0.250000193 0.250000193
As -0.250000193 -0.250000193 -0.250000193
new positions in cart coord (alat unit)
As -0.000000446 0.000000000 0.560487193
As 0.000000446 -0.000000000 -0.560487193
Ekin = 0.00000012 Ry T = 913.9 K Etot = -24.75300078
CELL_PARAMETERS (alat)
0.534079870 0.000000000 0.747316095
-0.267040827 0.462527265 0.747315474
-0.267040827 -0.462527265 0.747315474
ATOMIC_POSITIONS (crystal)
As 0.250000193 0.250000193 0.250000193
As -0.250000193 -0.250000193 -0.250000193
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW K-POINTS
-0.0000001 0.0000000 0.1672653 0.0625000
-0.1560316 -0.2702543 0.2787754 0.1250000
0.3120629 0.5405087 -0.0557549 0.1250000
0.1560314 0.2702543 0.0557552 0.1250000
-0.3120631 -0.0000000 0.3902855 0.0625000
0.1560314 0.8107630 0.0557552 0.1250000
-0.0000001 0.5405087 0.1672653 0.1250000
0.6241259 0.0000000 -0.2787750 0.0625000
0.4680944 -0.2702543 -0.1672650 0.1250000
0.3120629 0.0000000 -0.0557549 0.0625000
0.3120626 0.0000000 0.2787758 0.0625000
0.1560311 -0.2702543 0.3902859 0.1250000
0.6241256 0.5405087 0.0557556 0.1250000
0.4680941 0.2702543 0.1672657 0.1250000
-0.0000004 0.0000000 0.5017960 0.0625000
0.4680941 0.8107630 0.1672657 0.1250000
0.3120626 0.5405087 0.2787758 0.1250000
0.9361887 0.0000000 -0.1672646 0.0625000
0.7801571 -0.2702543 -0.0557545 0.1250000
0.6241256 0.0000000 0.0557556 0.0625000
extrapolated charge 9.99741, renormalised to 10.00000
total cpu time spent up to now is 129.68 secs
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 = 1.60E-10, avg # of iterations = 3.0
total cpu time spent up to now is 131.72 secs
End of self-consistent calculation
k =-0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8457 8.1788 10.7737 10.7737 13.4940 17.1682 17.1682 18.1396
18.8939
k =-0.1560-0.2703 0.2788 ( 522 PWs) bands (ev):
-3.3779 3.7747 8.4031 12.4953 12.5003 13.8163 15.6021 19.2087
19.9055
k = 0.3121 0.5405-0.0558 ( 520 PWs) bands (ev):
-1.1974 0.3015 9.2380 9.8664 11.3002 14.5048 16.6312 17.3481
22.3931
k = 0.1560 0.2703 0.0558 ( 525 PWs) bands (ev):
-4.1245 5.8701 9.4411 10.2739 12.4277 16.2892 17.4843 17.9056
18.7298
k =-0.3121-0.0000 0.3903 ( 519 PWs) bands (ev):
-2.6549 4.4387 7.7138 8.1245 8.9347 15.8485 19.0302 19.9035
20.3431
k = 0.1560 0.8108 0.0558 ( 510 PWs) bands (ev):
0.0190 1.4893 4.8531 6.2909 11.6871 16.1090 18.0845 21.7693
22.7826
k =-0.0000 0.5405 0.1673 ( 521 PWs) bands (ev):
-1.9383 2.2525 6.9672 8.4705 12.3530 14.7516 18.4685 19.3538
20.3231
k = 0.6241 0.0000-0.2788 ( 510 PWs) bands (ev):
-0.7533 3.6145 4.1513 7.4180 8.2537 15.1641 20.3957 21.3983
24.1894
k = 0.4681-0.2703-0.1673 ( 521 PWs) bands (ev):
-1.9383 2.2525 6.9672 8.4705 12.3530 14.7516 18.4685 19.3538
20.3231
k = 0.3121 0.0000-0.0558 ( 525 PWs) bands (ev):
-4.1245 5.8701 9.4411 10.2739 12.4277 16.2892 17.4843 17.9056
18.7298
k = 0.3121 0.0000 0.2788 ( 522 PWs) bands (ev):
-3.3779 3.7747 8.4031 12.4953 12.5003 13.8163 15.6021 19.2087
19.9055
k = 0.1560-0.2703 0.3903 ( 519 PWs) bands (ev):
-2.6549 4.4387 7.7138 8.1245 8.9347 15.8485 19.0302 19.9035
20.3431
k = 0.6241 0.5405 0.0558 ( 510 PWs) bands (ev):
0.0190 1.4893 4.8531 6.2909 11.6871 16.1090 18.0845 21.7693
22.7826
k = 0.4681 0.2703 0.1673 ( 521 PWs) bands (ev):
-1.9383 2.2525 6.9672 8.4705 12.3530 14.7516 18.4685 19.3538
20.3231
k =-0.0000 0.0000 0.5018 ( 522 PWs) bands (ev):
-2.6066 1.8907 11.1048 11.1048 13.1475 13.1475 14.2230 15.5731
23.2763
k = 0.4681 0.8108 0.1673 ( 520 PWs) bands (ev):
-0.4074 0.8152 5.5709 9.1259 10.6514 15.7487 18.3179 20.9340
21.9392
k = 0.3121 0.5405 0.2788 ( 510 PWs) bands (ev):
-0.7533 3.6145 4.1513 7.4180 8.2537 15.1641 20.3957 21.3983
24.1894
k = 0.9362 0.0000-0.1673 ( 520 PWs) bands (ev):
-0.4074 0.8152 5.5709 9.1259 10.6514 15.7487 18.3179 20.9340
21.9392
k = 0.7802-0.2703-0.0558 ( 510 PWs) bands (ev):
0.0190 1.4893 4.8531 6.2909 11.6871 16.1090 18.0845 21.7693
22.7826
k = 0.6241 0.0000 0.0558 ( 520 PWs) bands (ev):
-1.1974 0.3015 9.2380 9.8664 11.3002 14.5048 16.6312 17.3481
22.3931
the Fermi energy is 13.4368 ev
! total energy = -25.40152848 Ry
Harris-Foulkes estimate = -25.39962628 Ry
estimated scf accuracy < 2.2E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000085
atom 2 type 1 force = -0.00000000 0.00000000 0.00000085
Total force = 0.000001 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 500.09
0.00339999 0.00000000 0.00000000 500.16 0.00 0.00
0.00000000 0.00339999 0.00000000 0.00 500.16 0.00
0.00000000 0.00000000 0.00339861 0.00 0.00 499.95
Wentzcovitch Damped Dynamics: convergence achieved, Efinal= -25.40152848
------------------------------------------------------------------------
Final estimate of lattice vectors (input alat units)
0.534079870 0.000000000 0.747316095
-0.267040827 0.462527265 0.747315474
-0.267040827 -0.462527265 0.747315474
final unit-cell volume = 190.8033 (a.u.)^3
input alat = 7.0103 (a.u.)
CELL_PARAMETERS (alat)
0.534079870 0.000000000 0.747316095
-0.267040827 0.462527265 0.747315474
-0.267040827 -0.462527265 0.747315474
ATOMIC_POSITIONS (crystal)
As 0.250000193 0.250000193 0.250000193
As -0.250000193 -0.250000193 -0.250000193
Writing output data file pwscf.save
PWSCF : 2m12.56s CPU time, 2m23.44s wall time
init_run : 0.79s CPU
electrons : 104.74s CPU ( 21 calls, 4.988 s avg)
update_pot : 9.41s CPU ( 20 calls, 0.471 s avg)
forces : 4.06s CPU ( 21 calls, 0.193 s avg)
stress : 12.24s CPU ( 21 calls, 0.583 s avg)
electrons : 104.74s CPU ( 21 calls, 4.988 s avg)
c_bands : 87.93s CPU ( 93 calls, 0.946 s avg)
sum_band : 15.68s CPU ( 93 calls, 0.169 s avg)
v_of_rho : 0.68s CPU ( 104 calls, 0.007 s avg)
v_h : 0.14s CPU ( 104 calls, 0.001 s avg)
v_xc : 0.54s CPU ( 104 calls, 0.005 s avg)
mix_rho : 0.05s CPU ( 93 calls, 0.001 s avg)
c_bands : 87.93s CPU ( 93 calls, 0.946 s avg)
init_us_2 : 1.70s CPU ( 4580 calls, 0.000 s avg)
cegterg : 86.73s CPU ( 1860 calls, 0.047 s avg)
sum_band : 15.68s CPU ( 93 calls, 0.169 s avg)
wfcrot : 0.30s CPU ( 20 calls, 0.015 s avg)
cegterg : 86.73s CPU ( 1860 calls, 0.047 s avg)
h_psi : 70.03s CPU ( 6486 calls, 0.011 s avg)
g_psi : 0.92s CPU ( 4606 calls, 0.000 s avg)
overlap : 4.32s CPU ( 4606 calls, 0.001 s avg)
diaghg : 4.86s CPU ( 5866 calls, 0.001 s avg)
update : 2.91s CPU ( 4606 calls, 0.001 s avg)
last : 1.61s CPU ( 2077 calls, 0.001 s avg)
h_psi : 70.03s CPU ( 6486 calls, 0.011 s avg)
init : 0.13s CPU ( 6486 calls, 0.000 s avg)
firstfft : 32.39s CPU ( 46123 calls, 0.001 s avg)
secondfft : 32.20s CPU ( 46123 calls, 0.001 s avg)
add_vuspsi : 1.48s CPU ( 6486 calls, 0.000 s avg)
General routines
ccalbec : 1.77s CPU ( 7326 calls, 0.000 s avg)
cft3 : 0.49s CPU ( 447 calls, 0.001 s avg)
cft3s : 73.18s CPU ( 108986 calls, 0.001 s avg)
davcio : 0.06s CPU ( 6440 calls, 0.000 s avg)
Reference in New Issue View Git Blame Copy Permalink