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Program PWSCF v.4.1a starts ...
Today is 11Jul2009 at 9:39:31
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
Current dimensions of program pwscf are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
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.pz-bhs.UPF
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
As 5.00 74.90000 As( 1.00)
cell mass = 0.00700 AMU/(a.u.)^2
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 0.22 secs
per-process dynamical memory: 4.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.54E-04, avg # of iterations = 1.4
total cpu time spent up to now is 0.86 secs
total energy = -25.43995462 Ry
Harris-Foulkes estimate = -25.44370977 Ry
estimated scf accuracy < 0.01555494 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.56E-04, avg # of iterations = 1.0
total cpu time spent up to now is 1.10 secs
total energy = -25.44007971 Ry
Harris-Foulkes estimate = -25.44026239 Ry
estimated scf accuracy < 0.00088840 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.88E-06, avg # of iterations = 1.8
total cpu time spent up to now is 1.35 secs
total energy = -25.44011375 Ry
Harris-Foulkes estimate = -25.44011512 Ry
estimated scf accuracy < 0.00000511 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.11E-08, avg # of iterations = 3.3
total cpu time spent up to now is 1.71 secs
total energy = -25.44012207 Ry
Harris-Foulkes estimate = -25.44012244 Ry
estimated scf accuracy < 0.00000077 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.72E-09, avg # of iterations = 1.4
total cpu time spent up to now is 1.95 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1535 ( 531 PWs) bands (ev):
-6.9960 4.5196 5.9667 5.9667 8.4359 11.0403 11.7601 11.7601
16.5645
k =-0.1436-0.2488 0.2558 ( 522 PWs) bands (ev):
-5.9250 0.3917 5.3512 5.6501 9.2996 10.5303 11.7005 13.5632
15.7167
k = 0.2873 0.4976-0.0512 ( 520 PWs) bands (ev):
-4.3490 -2.4705 4.7883 6.1553 7.8795 10.8148 12.5848 13.8261
17.7262
k = 0.1436 0.2488 0.0512 ( 525 PWs) bands (ev):
-6.3695 1.3042 4.9859 7.1720 8.5434 10.8049 12.4702 13.9612
15.3511
k =-0.2873 0.0000 0.3581 ( 519 PWs) bands (ev):
-5.5427 1.1264 3.5658 4.2977 7.5158 10.4217 13.7075 13.7746
16.9045
k = 0.1436 0.7464 0.0512 ( 510 PWs) bands (ev):
-3.8394 -1.8100 2.3270 4.2466 8.0538 11.6204 13.3233 15.7202
17.3489
k = 0.0000 0.4976 0.1535 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6925 7.7777 12.3034 13.0675 13.4304
16.0961
k = 0.5746 0.0000-0.2558 ( 510 PWs) bands (ev):
-4.0542 -1.5061 3.7084 3.7296 6.0242 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 6.6925 7.7777 12.3034 13.0675 13.4304
16.0961
k = 0.2873 0.0000-0.0512 ( 525 PWs) bands (ev):
-6.3695 1.3042 4.9859 7.1720 8.5435 10.8049 12.4702 13.9612
15.3511
k = 0.2873 0.0000 0.2558 ( 522 PWs) bands (ev):
-5.9250 0.3917 5.3512 5.6501 9.2996 10.5303 11.7005 13.5632
15.7167
k = 0.1436-0.2488 0.3581 ( 519 PWs) bands (ev):
-5.5427 1.1264 3.5658 4.2977 7.5158 10.4217 13.7075 13.7746
16.9045
k = 0.5746 0.4976 0.0512 ( 510 PWs) bands (ev):
-3.8394 -1.8100 2.3270 4.2466 8.0538 11.6204 13.3234 15.7202
17.3489
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
16.0961
k = 0.0000 0.0000 0.4604 ( 522 PWs) bands (ev):
-5.8586 0.8360 5.8840 5.8840 7.4114 10.0627 10.0627 12.1191
17.3944
k = 0.4309 0.7464 0.1535 ( 520 PWs) bands (ev):
-4.8493 -0.0499 2.4338 4.7831 7.5088 11.6828 12.0642 14.4760
17.7700
k = 0.2873 0.4976 0.2558 ( 510 PWs) bands (ev):
-4.0542 -1.5062 3.7084 3.7296 6.0242 10.0593 15.9112 17.7151
18.4775
k = 0.8619 0.0000-0.1535 ( 520 PWs) bands (ev):
-4.8493 -0.0499 2.4338 4.7831 7.5088 11.6828 12.0642 14.4760
17.7700
k = 0.7182-0.2488-0.0512 ( 510 PWs) bands (ev):
-3.8394 -1.8100 2.3270 4.2466 8.0538 11.6204 13.3233 15.7202
17.3489
k = 0.5746 0.0000 0.0512 ( 520 PWs) bands (ev):
-4.3490 -2.4705 4.7883 6.1554 7.8795 10.8148 12.5848 13.8261
17.7262
the Fermi energy is 10.0033 ev
! total energy = -25.44012216 Ry
Harris-Foulkes estimate = -25.44012217 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000086 0.00000000 -0.12659888
atom 2 type 1 force = -0.00000086 0.00000000 0.12659888
Total force = 0.179038 Total SCF correction = 0.000025
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 217.53
0.00172381 0.00000000 0.00000000 253.58 0.00 0.00
0.00000000 0.00172376 0.00000000 0.00 253.57 0.00
0.00000000 0.00000000 0.00098859 0.00 0.00 145.43
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) :
0.570818273 0.000000000 0.795712768
-0.285408897 0.494342815 0.795712730
-0.285408897 -0.494342815 0.795712730
new unit-cell volume = 232.0706 (a.u.)^3
new positions in cryst coord
As 0.288386185 0.288386137 0.288386137
As -0.288386185 -0.288386137 -0.288386137
new positions in cart coord (alat unit)
As 0.000000165 0.000000000 0.688417611
As -0.000000165 0.000000000 -0.688417611
Ekin = 0.00000000 Ry T = 0.0 K Etot = -24.60612476
new unit-cell volume = 232.07058 a.u.^3 ( 34.38931 Ang^3 )
CELL_PARAMETERS (alat)
0.570818273 0.000000000 0.795712768
-0.285408897 0.494342815 0.795712730
-0.285408897 -0.494342815 0.795712730
ATOMIC_POSITIONS (crystal)
As 0.288386185 0.288386137 0.288386137
As -0.288386185 -0.288386137 -0.288386137
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.1570919), wk = 0.0625000
k( 2) = ( -0.1459893 -0.2528610 0.2618198), wk = 0.1250000
k( 3) = ( 0.2919786 0.5057219 -0.0523640), wk = 0.1250000
k( 4) = ( 0.1459893 0.2528610 0.0523639), wk = 0.1250000
k( 5) = ( -0.2919786 0.0000000 0.3665477), wk = 0.0625000
k( 6) = ( 0.1459893 0.7585829 0.0523639), wk = 0.1250000
k( 7) = ( 0.0000000 0.5057219 0.1570919), wk = 0.1250000
k( 8) = ( 0.5839572 0.0000000 -0.2618199), wk = 0.0625000
k( 9) = ( 0.4379679 -0.2528610 -0.1570920), wk = 0.1250000
k( 10) = ( 0.2919786 0.0000000 -0.0523640), wk = 0.0625000
k( 11) = ( 0.2919786 0.0000000 0.2618197), wk = 0.0625000
k( 12) = ( 0.1459893 -0.2528610 0.3665477), wk = 0.1250000
k( 13) = ( 0.5839572 0.5057219 0.0523638), wk = 0.1250000
k( 14) = ( 0.4379679 0.2528610 0.1570918), wk = 0.1250000
k( 15) = ( 0.0000000 0.0000000 0.4712756), wk = 0.0625000
k( 16) = ( 0.4379679 0.7585829 0.1570918), wk = 0.1250000
k( 17) = ( 0.2919786 0.5057219 0.2618197), wk = 0.1250000
k( 18) = ( 0.8759358 0.0000000 -0.1570920), wk = 0.0625000
k( 19) = ( 0.7299465 -0.2528610 -0.0523641), wk = 0.1250000
k( 20) = ( 0.5839572 0.0000000 0.0523638), wk = 0.0625000
extrapolated charge 9.42693, renormalised to 10.00000
total cpu time spent up to now is 2.23 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
total cpu time spent up to now is 2.76 secs
total energy = -25.42251985 Ry
Harris-Foulkes estimate = -25.06270708 Ry
estimated scf accuracy < 0.00179396 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 3.16 secs
total energy = -25.42513055 Ry
Harris-Foulkes estimate = -25.42560432 Ry
estimated scf accuracy < 0.00109840 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 3.40 secs
total energy = -25.42510420 Ry
Harris-Foulkes estimate = -25.42518847 Ry
estimated scf accuracy < 0.00020009 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 3.64 secs
total energy = -25.42509570 Ry
Harris-Foulkes estimate = -25.42511718 Ry
estimated scf accuracy < 0.00003625 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.62E-07, avg # of iterations = 3.0
total cpu time spent up to now is 3.98 secs
total energy = -25.42510879 Ry
Harris-Foulkes estimate = -25.42510900 Ry
estimated scf accuracy < 0.00000106 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.06E-08, avg # of iterations = 1.1
total cpu time spent up to now is 4.21 secs
total energy = -25.42510852 Ry
Harris-Foulkes estimate = -25.42510881 Ry
estimated scf accuracy < 0.00000055 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.49E-09, avg # of iterations = 2.0
total cpu time spent up to now is 4.47 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 9.4283 12.0072 12.6617 12.6617
17.2969
k =-0.1460-0.2529 0.2618 ( 522 PWs) bands (ev):
-5.4982 1.0575 6.0202 6.4485 10.2527 11.4591 12.4141 14.5987
16.6365
k = 0.2920 0.5057-0.0524 ( 520 PWs) bands (ev):
-3.8389 -1.9396 5.5140 6.8118 8.6766 11.8381 13.2938 14.7676
18.8229
k = 0.1460 0.2529 0.0524 ( 525 PWs) bands (ev):
-5.9918 2.1078 5.6819 8.0027 9.2884 11.8006 13.4879 14.9501
16.2973
k =-0.2920 0.0000 0.3665 ( 519 PWs) bands (ev):
-5.0656 1.9296 4.1045 4.9088 8.1218 11.2893 14.7603 14.8740
17.7932
k = 0.1460 0.7586 0.0524 ( 510 PWs) bands (ev):
-3.2392 -1.1978 2.7938 4.7676 8.8005 12.5747 14.1899 16.8467
18.4536
k = 0.0000 0.5057 0.1571 ( 521 PWs) bands (ev):
-4.2437 -0.8137 3.5838 7.2970 8.5969 13.2109 14.1762 14.3181
17.0482
k = 0.5840 0.0000-0.2618 ( 510 PWs) bands (ev):
-3.4959 -0.8306 4.2046 4.2948 6.6034 10.8966 16.9763 18.8838
19.6708
k = 0.4380-0.2529-0.1571 ( 521 PWs) bands (ev):
-4.2437 -0.8137 3.5838 7.2970 8.5969 13.2109 14.1762 14.3181
17.0482
k = 0.2920 0.0000-0.0524 ( 525 PWs) bands (ev):
-5.9918 2.1078 5.6819 8.0027 9.2884 11.8006 13.4879 14.9501
16.2973
k = 0.2920 0.0000 0.2618 ( 522 PWs) bands (ev):
-5.4982 1.0575 6.0202 6.4485 10.2527 11.4591 12.4142 14.5987
16.6365
k = 0.1460-0.2529 0.3665 ( 519 PWs) bands (ev):
-5.0656 1.9296 4.1045 4.9088 8.1218 11.2893 14.7603 14.8740
17.7932
k = 0.5840 0.5057 0.0524 ( 510 PWs) bands (ev):
-3.2392 -1.1978 2.7938 4.7676 8.8006 12.5747 14.1899 16.8467
18.4536
k = 0.4380 0.2529 0.1571 ( 521 PWs) bands (ev):
-4.2437 -0.8137 3.5838 7.2970 8.5969 13.2109 14.1762 14.3181
17.0482
k = 0.0000 0.0000 0.4713 ( 522 PWs) bands (ev):
-5.3526 1.3108 6.6337 6.6337 8.4952 10.7707 10.7707 12.9974
18.4444
k = 0.4380 0.7586 0.1571 ( 520 PWs) bands (ev):
-4.2572 0.5261 2.8789 5.4510 8.2022 12.7723 12.8745 15.6037
18.6690
k = 0.2920 0.5057 0.2618 ( 510 PWs) bands (ev):
-3.4959 -0.8306 4.2046 4.2948 6.6034 10.8966 16.9763 18.8838
19.6708
k = 0.8759 0.0000-0.1571 ( 520 PWs) bands (ev):
-4.2572 0.5261 2.8789 5.4510 8.2022 12.7723 12.8745 15.6037
18.6690
k = 0.7299-0.2529-0.0524 ( 510 PWs) bands (ev):
-3.2392 -1.1978 2.7938 4.7676 8.8006 12.5747 14.1899 16.8467
18.4536
k = 0.5840 0.0000 0.0524 ( 520 PWs) bands (ev):
-3.8389 -1.9396 5.5140 6.8118 8.6766 11.8381 13.2938 14.7676
18.8229
the Fermi energy is 10.7136 ev
! total energy = -25.42510859 Ry
Harris-Foulkes estimate = -25.42510859 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 = -0.00000011 0.00000000 -0.13714866
atom 2 type 1 force = 0.00000011 0.00000000 0.13714866
Total force = 0.193957 Total SCF correction = 0.000004
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 299.79
0.00234209 0.00000000 0.00000000 344.53 0.00 0.00
0.00000000 0.00234209 0.00000000 0.00 344.53 0.00
0.00000000 0.00000000 0.00142962 0.00 0.00 210.30
Entering Dynamics; it = 2 time = 0.00726 pico-seconds
new lattice vectors (alat unit) :
0.551671835 0.000000000 0.751639991
-0.275835629 0.477761216 0.751639914
-0.275835629 -0.477761216 0.751639914
new unit-cell volume = 204.7572 (a.u.)^3
new positions in cryst coord
As 0.283819532 0.283819501 0.283819501
As -0.283819532 -0.283819501 -0.283819501
new positions in cart coord (alat unit)
As 0.000000181 0.000000000 0.639990241
As -0.000000181 0.000000000 -0.639990241
Ekin = 0.03043139 Ry T = 1067.7 K Etot = -24.60588520
new unit-cell volume = 204.75721 a.u.^3 ( 30.34189 Ang^3 )
CELL_PARAMETERS (alat)
0.551671835 0.000000000 0.751639991
-0.275835629 0.477761216 0.751639914
-0.275835629 -0.477761216 0.751639914
ATOMIC_POSITIONS (crystal)
As 0.283819532 0.283819501 0.283819501
As -0.283819532 -0.283819501 -0.283819501
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.1663030), wk = 0.0625000
k( 2) = ( -0.1510561 -0.2616370 0.2771718), wk = 0.1250000
k( 3) = ( 0.3021121 0.5232740 -0.0554344), wk = 0.1250000
k( 4) = ( 0.1510560 0.2616370 0.0554343), wk = 0.1250000
k( 5) = ( -0.3021121 0.0000000 0.3880405), wk = 0.0625000
k( 6) = ( 0.1510560 0.7849109 0.0554343), wk = 0.1250000
k( 7) = ( 0.0000000 0.5232740 0.1663030), wk = 0.1250000
k( 8) = ( 0.6042242 0.0000000 -0.2771719), wk = 0.0625000
k( 9) = ( 0.4531681 -0.2616370 -0.1663031), wk = 0.1250000
k( 10) = ( 0.3021121 0.0000000 -0.0554344), wk = 0.0625000
k( 11) = ( 0.3021121 0.0000000 0.2771716), wk = 0.0625000
k( 12) = ( 0.1510560 -0.2616370 0.3880404), wk = 0.1250000
k( 13) = ( 0.6042242 0.5232740 0.0554342), wk = 0.1250000
k( 14) = ( 0.4531681 0.2616370 0.1663029), wk = 0.1250000
k( 15) = ( 0.0000000 0.0000000 0.4989091), wk = 0.0625000
k( 16) = ( 0.4531681 0.7849109 0.1663029), wk = 0.1250000
k( 17) = ( 0.3021121 0.5232740 0.2771716), wk = 0.1250000
k( 18) = ( 0.9063363 0.0000000 -0.1663033), wk = 0.0625000
k( 19) = ( 0.7552802 -0.2616370 -0.0554345), wk = 0.1250000
k( 20) = ( 0.6042242 0.0000000 0.0554342), wk = 0.0625000
extrapolated charge 8.66611, renormalised to 10.00000
total cpu time spent up to now is 4.76 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.3
total cpu time spent up to now is 5.34 secs
total energy = -25.36409284 Ry
Harris-Foulkes estimate = -24.44607398 Ry
estimated scf accuracy < 0.00992645 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 5.72 secs
total energy = -25.37482719 Ry
Harris-Foulkes estimate = -25.37664227 Ry
estimated scf accuracy < 0.00396953 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 5.95 secs
total energy = -25.37481534 Ry
Harris-Foulkes estimate = -25.37508482 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 6.21 secs
total energy = -25.37485818 Ry
Harris-Foulkes estimate = -25.37487506 Ry
estimated scf accuracy < 0.00003007 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.01E-07, avg # of iterations = 3.0
total cpu time spent up to now is 6.55 secs
total energy = -25.37487831 Ry
Harris-Foulkes estimate = -25.37487875 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 6.79 secs
total energy = -25.37487756 Ry
Harris-Foulkes estimate = -25.37487834 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 7.05 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1663 ( 531 PWs) bands (ev):
-5.7521 7.8337 8.5867 8.5867 11.9287 14.4501 14.8758 14.8759
18.9891
k =-0.1511-0.2616 0.2772 ( 522 PWs) bands (ev):
-4.4519 2.6123 7.7419 8.4913 12.4617 13.8089 14.0227 17.0350
18.9845
k = 0.3021 0.5233-0.0554 ( 520 PWs) bands (ev):
-2.6091 -0.6674 7.3474 8.4666 10.5623 14.3993 14.9541 17.1994
21.5209
k = 0.1511 0.2616 0.0554 ( 525 PWs) bands (ev):
-5.0748 4.0435 7.3980 9.9345 11.2208 14.2877 15.9991 17.3215
18.6784
k =-0.3021 0.0000 0.3880 ( 519 PWs) bands (ev):
-3.8810 3.8726 5.5014 6.3824 9.5204 13.3530 17.1250 17.6970
19.8893
k = 0.1511 0.7849 0.0554 ( 510 PWs) bands (ev):
-1.7311 0.2575 3.9256 6.0695 10.6629 14.7795 16.2290 19.6611
21.1950
k = 0.0000 0.5233 0.1663 ( 521 PWs) bands (ev):
-3.1143 0.7703 5.0752 8.7028 10.7185 15.3242 16.4731 16.9498
19.3899
k = 0.6042 0.0000-0.2772 ( 510 PWs) bands (ev):
-2.1291 0.8630 5.3188 5.7174 8.0224 12.9694 19.5359 21.5425
22.6477
k = 0.4532-0.2616-0.1663 ( 521 PWs) bands (ev):
-3.1143 0.7703 5.0752 8.7028 10.7185 15.3242 16.4731 16.9498
19.3899
k = 0.3021 0.0000-0.0554 ( 525 PWs) bands (ev):
-5.0748 4.0435 7.3981 9.9345 11.2208 14.2877 15.9991 17.3215
18.6784
k = 0.3021 0.0000 0.2772 ( 522 PWs) bands (ev):
-4.4519 2.6123 7.7419 8.4913 12.4618 13.8089 14.0228 17.0350
18.9845
k = 0.1511-0.2616 0.3880 ( 519 PWs) bands (ev):
-3.8810 3.8726 5.5014 6.3824 9.5204 13.3530 17.1250 17.6970
19.8893
k = 0.6042 0.5233 0.0554 ( 510 PWs) bands (ev):
-1.7311 0.2575 3.9256 6.0695 10.6629 14.7795 16.2290 19.6611
21.1950
k = 0.4532 0.2616 0.1663 ( 521 PWs) bands (ev):
-3.1143 0.7703 5.0752 8.7028 10.7185 15.3242 16.4731 16.9498
19.3899
k = 0.0000 0.0000 0.4989 ( 522 PWs) bands (ev):
-4.0635 2.4506 8.4748 8.4748 11.0474 12.4211 12.4211 15.0026
21.1258
k = 0.4532 0.7849 0.1663 ( 520 PWs) bands (ev):
-2.7178 1.7924 4.0293 7.0847 9.8127 14.7736 15.3921 18.3781
20.8063
k = 0.3021 0.5233 0.2772 ( 510 PWs) bands (ev):
-2.1291 0.8630 5.3188 5.7174 8.0224 12.9694 19.5359 21.5425
22.6477
k = 0.9063 0.0000-0.1663 ( 520 PWs) bands (ev):
-2.7178 1.7924 4.0293 7.0847 9.8127 14.7736 15.3921 18.3781
20.8063
k = 0.7553-0.2616-0.0554 ( 510 PWs) bands (ev):
-1.7311 0.2575 3.9256 6.0695 10.6629 14.7795 16.2290 19.6611
21.1950
k = 0.6042 0.0000 0.0554 ( 520 PWs) bands (ev):
-2.6091 -0.6674 7.3474 8.4666 10.5623 14.3993 14.9541 17.1994
21.5209
the Fermi energy is 12.4552 ev
! total energy = -25.37487774 Ry
Harris-Foulkes estimate = -25.37487774 Ry
estimated scf accuracy < 6.3E-10 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000079 0.00000000 -0.15968758
atom 2 type 1 force = -0.00000079 0.00000000 0.15968758
Total force = 0.225832 Total SCF correction = 0.000011
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 521.22
0.00397350 0.00000000 -0.00000001 584.52 0.00 0.00
0.00000000 0.00397344 0.00000000 0.00 584.51 0.00
-0.00000001 0.00000000 0.00268269 0.00 0.00 394.64
Entering Dynamics; it = 3 time = 0.01452 pico-seconds
new lattice vectors (alat unit) :
0.557922604 0.000000000 0.696905880
-0.278961241 0.483174172 0.696905935
-0.278961241 -0.483174172 0.696905935
new unit-cell volume = 194.1733 (a.u.)^3
new positions in cryst coord
As 0.275031955 0.275031767 0.275031767
As -0.275031955 -0.275031767 -0.275031767
new positions in cart coord (alat unit)
As 0.000000138 0.000000000 0.575013928
As -0.000000138 0.000000000 -0.575013928
Ekin = 0.07434711 Ry T = 1838.1 K Etot = -24.60457491
new unit-cell volume = 194.17333 a.u.^3 ( 28.77352 Ang^3 )
CELL_PARAMETERS (alat)
0.557922604 0.000000000 0.696905880
-0.278961241 0.483174172 0.696905935
-0.278961241 -0.483174172 0.696905935
ATOMIC_POSITIONS (crystal)
As 0.275031955 0.275031767 0.275031767
As -0.275031955 -0.275031767 -0.275031767
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.1793642), wk = 0.0625000
k( 2) = ( -0.1493636 -0.2587059 0.2989404), wk = 0.1250000
k( 3) = ( 0.2987272 0.5174118 -0.0597881), wk = 0.1250000
k( 4) = ( 0.1493636 0.2587059 0.0597881), wk = 0.1250000
k( 5) = ( -0.2987272 0.0000000 0.4185166), wk = 0.0625000
k( 6) = ( 0.1493636 0.7761176 0.0597881), wk = 0.1250000
k( 7) = ( 0.0000000 0.5174118 0.1793642), wk = 0.1250000
k( 8) = ( 0.5974545 0.0000000 -0.2989404), wk = 0.0625000
k( 9) = ( 0.4480908 -0.2587059 -0.1793643), wk = 0.1250000
k( 10) = ( 0.2987272 0.0000000 -0.0597881), wk = 0.0625000
k( 11) = ( 0.2987273 0.0000000 0.2989404), wk = 0.0625000
k( 12) = ( 0.1493636 -0.2587059 0.4185166), wk = 0.1250000
k( 13) = ( 0.5974545 0.5174118 0.0597880), wk = 0.1250000
k( 14) = ( 0.4480909 0.2587059 0.1793642), wk = 0.1250000
k( 15) = ( 0.0000000 0.0000000 0.5380927), wk = 0.0625000
k( 16) = ( 0.4480909 0.7761176 0.1793642), wk = 0.1250000
k( 17) = ( 0.2987273 0.5174118 0.2989404), wk = 0.1250000
k( 18) = ( 0.8961817 0.0000000 -0.1793643), wk = 0.0625000
k( 19) = ( 0.7468181 -0.2587059 -0.0597881), wk = 0.1250000
k( 20) = ( 0.5974545 0.0000000 0.0597880), wk = 0.0625000
extrapolated charge 9.45495, renormalised to 10.00000
total cpu time spent up to now is 7.32 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.4
total cpu time spent up to now is 7.96 secs
total energy = -25.37635667 Ry
Harris-Foulkes estimate = -24.96964021 Ry
estimated scf accuracy < 0.00119046 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 8.32 secs
total energy = -25.37727119 Ry
Harris-Foulkes estimate = -25.37745457 Ry
estimated scf accuracy < 0.00043020 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 8.56 secs
total energy = -25.37726275 Ry
Harris-Foulkes estimate = -25.37729375 Ry
estimated scf accuracy < 0.00006046 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.05E-07, avg # of iterations = 2.1
total cpu time spent up to now is 8.86 secs
total energy = -25.37727324 Ry
Harris-Foulkes estimate = -25.37727507 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 9.10 secs
total energy = -25.37727343 Ry
Harris-Foulkes estimate = -25.37727355 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-09, avg # of iterations = 2.9
total cpu time spent up to now is 9.42 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1794 ( 531 PWs) bands (ev):
-5.0853 9.1217 9.3993 9.3993 12.9832 16.0291 16.1461 16.1461
19.0560
k =-0.1494-0.2587 0.2989 ( 522 PWs) bands (ev):
-3.6669 3.1355 9.4104 10.0630 13.1269 13.8912 14.7038 17.9083
19.2387
k = 0.2987 0.5174-0.0598 ( 520 PWs) bands (ev):
-1.8905 0.0326 8.6119 9.8052 11.1187 15.2828 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 12.5097 16.3548 17.0666 18.4956
20.0396
k =-0.2987 0.0000 0.4185 ( 519 PWs) bands (ev):
-2.8982 4.8664 6.6617 6.8556 9.6824 14.6638 17.9194 18.3698
19.7813
k = 0.1494 0.7761 0.0598 ( 510 PWs) bands (ev):
-0.5113 0.8923 4.4668 6.9921 11.6114 15.1285 17.1059 21.3695
22.2617
k = 0.0000 0.5174 0.1794 ( 521 PWs) bands (ev):
-2.4438 1.5767 6.2759 9.1443 12.3621 16.0874 18.0383 18.2197
20.1848
k = 0.5975 0.0000-0.2989 ( 510 PWs) bands (ev):
-1.2506 2.3615 5.4550 6.2491 8.4988 14.8781 20.4966 21.9122
23.5507
k = 0.4481-0.2587-0.1794 ( 521 PWs) bands (ev):
-2.4439 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 12.5097 16.3548 17.0666 18.4956
20.0396
k = 0.2987 0.0000 0.2989 ( 522 PWs) bands (ev):
-3.6669 3.1355 9.4104 10.0630 13.1269 13.8912 14.7038 17.9083
19.2387
k = 0.1494-0.2587 0.4185 ( 519 PWs) bands (ev):
-2.8982 4.8664 6.6617 6.8556 9.6824 14.6638 17.9193 18.3698
19.7813
k = 0.5975 0.5174 0.0598 ( 510 PWs) bands (ev):
-0.5113 0.8923 4.4668 6.9921 11.6114 15.1285 17.1059 21.3695
22.2617
k = 0.4481 0.2587 0.1794 ( 521 PWs) bands (ev):
-2.4439 1.5768 6.2759 9.1443 12.3621 16.0873 18.0383 18.2197
20.1848
k = 0.0000 0.0000 0.5381 ( 522 PWs) bands (ev):
-2.7665 3.2076 9.2869 9.2869 11.6207 12.5640 12.5640 14.7909
22.8680
k = 0.4481 0.7761 0.1794 ( 520 PWs) bands (ev):
-1.0542 2.0706 4.7415 7.8235 9.8855 14.9307 16.0220 19.6201
21.8486
k = 0.2987 0.5174 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 = 0.8962 0.0000-0.1794 ( 520 PWs) bands (ev):
-1.0542 2.0706 4.7415 7.8235 9.8855 14.9307 16.0220 19.6201
21.8486
k = 0.7468-0.2587-0.0598 ( 510 PWs) bands (ev):
-0.5113 0.8923 4.4668 6.9921 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 = -25.37727349 Ry
Harris-Foulkes estimate = -25.37727350 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 = -0.00000295 0.00000000 -0.09622848
atom 2 type 1 force = 0.00000295 0.00000000 0.09622848
Total force = 0.136088 Total SCF correction = 0.000088
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 558.35
0.00376450 0.00000000 -0.00000001 553.78 0.00 0.00
0.00000000 0.00376439 0.00000000 0.00 553.76 0.00
-0.00000001 0.00000000 0.00385781 0.00 0.00 567.50
Entering Dynamics; it = 4 time = 0.02178 pico-seconds
new lattice vectors (alat unit) :
0.564949655 0.000000000 0.730143327
-0.282474981 0.489258938 0.730143634
-0.282474981 -0.489258938 0.730143634
new unit-cell volume = 208.5906 (a.u.)^3
new positions in cryst coord
As 0.262507836 0.262508587 0.262508587
As -0.262507836 -0.262508587 -0.262508587
new positions in cart coord (alat unit)
As -0.000000504 0.000000000 0.575006292
As 0.000000504 0.000000000 -0.575006292
Ekin = 0.10396540 Ry T = 2441.3 K Etot = -24.61332624
new unit-cell volume = 208.59055 a.u.^3 ( 30.90993 Ang^3 )
CELL_PARAMETERS (alat)
0.564949655 0.000000000 0.730143327
-0.282474981 0.489258938 0.730143634
-0.282474981 -0.489258938 0.730143634
ATOMIC_POSITIONS (crystal)
As 0.262507836 0.262508587 0.262508587
As -0.262507836 -0.262508587 -0.262508587
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000001 0.0000000 0.1711992), wk = 0.0625000
k( 2) = ( -0.1475056 -0.2554884 0.2853320), wk = 0.1250000
k( 3) = ( 0.2950115 0.5109769 -0.0570664), wk = 0.1250000
k( 4) = ( 0.1475058 0.2554884 0.0570664), wk = 0.1250000
k( 5) = ( -0.2950113 0.0000000 0.3994648), wk = 0.0625000
k( 6) = ( 0.1475058 0.7664653 0.0570664), wk = 0.1250000
k( 7) = ( 0.0000001 0.5109769 0.1711992), wk = 0.1250000
k( 8) = ( 0.5900229 0.0000000 -0.2853319), wk = 0.0625000
k( 9) = ( 0.4425172 -0.2554884 -0.1711992), wk = 0.1250000
k( 10) = ( 0.2950115 0.0000000 -0.0570664), wk = 0.0625000
k( 11) = ( 0.2950116 0.0000000 0.2853321), wk = 0.0625000
k( 12) = ( 0.1475059 -0.2554884 0.3994649), wk = 0.1250000
k( 13) = ( 0.5900230 0.5109769 0.0570665), wk = 0.1250000
k( 14) = ( 0.4425173 0.2554884 0.1711993), wk = 0.1250000
k( 15) = ( 0.0000002 0.0000000 0.5135976), wk = 0.0625000
k( 16) = ( 0.4425173 0.7664653 0.1711993), wk = 0.1250000
k( 17) = ( 0.2950116 0.5109769 0.2853321), wk = 0.1250000
k( 18) = ( 0.8850344 0.0000000 -0.1711991), wk = 0.0625000
k( 19) = ( 0.7375287 -0.2554884 -0.0570663), wk = 0.1250000
k( 20) = ( 0.5900230 0.0000000 0.0570665), wk = 0.0625000
extrapolated charge 10.69115, renormalised to 10.00000
total cpu time spent up to now is 9.70 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 8.6
total cpu time spent up to now is 10.38 secs
total energy = -25.43947896 Ry
Harris-Foulkes estimate = -25.95109310 Ry
estimated scf accuracy < 0.00169021 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 10.74 secs
total energy = -25.44104321 Ry
Harris-Foulkes estimate = -25.44125335 Ry
estimated scf accuracy < 0.00052916 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 10.98 secs
total energy = -25.44103720 Ry
Harris-Foulkes estimate = -25.44107098 Ry
estimated scf accuracy < 0.00007797 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 11.24 secs
total energy = -25.44104650 Ry
Harris-Foulkes estimate = -25.44104674 Ry
estimated scf accuracy < 0.00000065 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.51E-09, avg # of iterations = 2.7
total cpu time spent up to now is 11.56 secs
total energy = -25.44104700 Ry
Harris-Foulkes estimate = -25.44104711 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 11.83 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
17.5419
k =-0.1475-0.2555 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 = 0.2950 0.5110-0.0571 ( 520 PWs) bands (ev):
-2.2300 -0.6489 8.2187 8.6343 9.7454 13.3450 14.6560 16.6039
21.9442
k = 0.1475 0.2555 0.0571 ( 525 PWs) bands (ev):
-4.7882 4.1498 7.7366 9.2808 11.2219 14.5614 15.9192 16.5758
17.7303
k =-0.2950 0.0000 0.3995 ( 519 PWs) bands (ev):
-3.3248 3.4961 6.1759 6.4418 8.0637 14.3237 16.7203 17.1116
17.6522
k = 0.1475 0.7665 0.0571 ( 510 PWs) bands (ev):
-1.0183 0.2429 3.9126 5.8016 10.2888 13.9945 16.2375 19.8681
20.0872
k = 0.0000 0.5110 0.1712 ( 521 PWs) bands (ev):
-2.8318 0.9061 5.8091 7.7148 11.1288 14.0121 16.5949 17.1006
18.2610
k = 0.5900 0.0000-0.2853 ( 510 PWs) bands (ev):
-1.7757 2.0161 3.9183 5.8560 7.2754 14.1796 18.5886 19.3429
21.6749
k = 0.4425-0.2555-0.1712 ( 521 PWs) bands (ev):
-2.8318 0.9061 5.8090 7.7148 11.1288 14.0121 16.5949 17.1006
18.2610
k = 0.2950 0.0000-0.0571 ( 525 PWs) bands (ev):
-4.7882 4.1498 7.7367 9.2808 11.2218 14.5614 15.9192 16.5759
17.7303
k = 0.2950 0.0000 0.2853 ( 522 PWs) bands (ev):
-4.0360 2.3472 8.0025 9.9165 11.8784 11.9249 13.2232 17.3388
18.1939
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
17.6522
k = 0.5900 0.5110 0.0571 ( 510 PWs) bands (ev):
-1.0182 0.2429 3.9126 5.8016 10.2888 13.9945 16.2375 19.8681
20.0873
k = 0.4425 0.2555 0.1712 ( 521 PWs) bands (ev):
-2.8318 0.9061 5.8090 7.7148 11.1288 14.0121 16.5949 17.1005
18.2611
k = 0.0000 0.0000 0.5136 ( 522 PWs) bands (ev):
-3.1781 1.6312 8.9877 8.9877 11.2057 11.3993 11.3993 13.1514
21.3720
k = 0.4425 0.7665 0.1712 ( 520 PWs) bands (ev):
-1.3686 0.4989 4.3931 7.4239 8.8240 13.6713 15.1519 18.4073
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 19.3429
21.6750
k = 0.8850 0.0000-0.1712 ( 520 PWs) bands (ev):
-1.3686 0.4989 4.3931 7.4239 8.8241 13.6713 15.1520 18.4072
20.3389
k = 0.7375-0.2555-0.0571 ( 510 PWs) bands (ev):
-1.0182 0.2429 3.9126 5.8016 10.2888 13.9946 16.2375 19.8681
20.0872
k = 0.5900 0.0000 0.0571 ( 520 PWs) bands (ev):
-2.2300 -0.6489 8.2188 8.6342 9.7455 13.3450 14.6561 16.6038
21.9442
the Fermi energy is 11.8653 ev
! total energy = -25.44104702 Ry
Harris-Foulkes estimate = -25.44104704 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 = 0.00000248 0.00000000 -0.02044838
atom 2 type 1 force = -0.00000248 0.00000000 0.02044838
Total force = 0.028918 Total SCF correction = 0.000106
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 325.27
0.00204490 0.00000000 -0.00000004 300.82 0.00 -0.01
0.00000000 0.00204479 0.00000000 0.00 300.80 0.00
-0.00000004 0.00000000 0.00254382 -0.01 0.00 374.21
Entering Dynamics; it = 5 time = 0.02904 pico-seconds
new lattice vectors (alat unit) :
0.560391565 0.000000000 0.734537495
-0.280195893 0.485311791 0.734538073
-0.280195893 -0.485311791 0.734538073
new unit-cell volume = 206.4736 (a.u.)^3
new positions in cryst coord
As 0.249603306 0.249597163 0.249597163
As -0.249603306 -0.249597163 -0.249597163
new positions in cart coord (alat unit)
As 0.000003387 0.000000000 0.550020225
As -0.000003387 0.000000000 -0.550020225
Ekin = 0.12667535 Ry T = 2942.1 K Etot = -24.60538668
new unit-cell volume = 206.47358 a.u.^3 ( 30.59623 Ang^3 )
CELL_PARAMETERS (alat)
0.560391565 0.000000000 0.734537495
-0.280195893 0.485311791 0.734538073
-0.280195893 -0.485311791 0.734538073
ATOMIC_POSITIONS (crystal)
As 0.249603306 0.249597163 0.249597163
As -0.249603306 -0.249597163 -0.249597163
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000001 0.0000000 0.1701750), wk = 0.0625000
k( 2) = ( -0.1487053 -0.2575664 0.2836250), wk = 0.1250000
k( 3) = ( 0.2974110 0.5151328 -0.0567250), wk = 0.1250000
k( 4) = ( 0.1487056 0.2575664 0.0567250), wk = 0.1250000
k( 5) = ( -0.2974108 0.0000000 0.3970750), wk = 0.0625000
k( 6) = ( 0.1487056 0.7726991 0.0567250), wk = 0.1250000
k( 7) = ( 0.0000001 0.5151328 0.1701750), wk = 0.1250000
k( 8) = ( 0.5948219 0.0000000 -0.2836250), wk = 0.0625000
k( 9) = ( 0.4461165 -0.2575664 -0.1701750), wk = 0.1250000
k( 10) = ( 0.2974110 0.0000000 -0.0567250), wk = 0.0625000
k( 11) = ( 0.2974112 0.0000000 0.2836251), wk = 0.0625000
k( 12) = ( 0.1487058 -0.2575664 0.3970751), wk = 0.1250000
k( 13) = ( 0.5948221 0.5151328 0.0567251), wk = 0.1250000
k( 14) = ( 0.4461167 0.2575664 0.1701751), wk = 0.1250000
k( 15) = ( 0.0000004 0.0000000 0.5105251), wk = 0.0625000
k( 16) = ( 0.4461167 0.7726991 0.1701751), wk = 0.1250000
k( 17) = ( 0.2974112 0.5151328 0.2836251), wk = 0.1250000
k( 18) = ( 0.8922330 0.0000000 -0.1701749), wk = 0.0625000
k( 19) = ( 0.7435276 -0.2575664 -0.0567249), wk = 0.1250000
k( 20) = ( 0.5948221 0.0000000 0.0567251), wk = 0.0625000
extrapolated charge 9.89747, renormalised to 10.00000
total cpu time spent up to now is 12.11 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 8.0
total cpu time spent up to now is 12.77 secs
total energy = -25.44089306 Ry
Harris-Foulkes estimate = -25.36551896 Ry
estimated scf accuracy < 0.00214389 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.14E-05, avg # of iterations = 1.0
total cpu time spent up to now is 13.01 secs
total energy = -25.44092755 Ry
Harris-Foulkes estimate = -25.44095352 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 13.25 secs
total energy = -25.44093215 Ry
Harris-Foulkes estimate = -25.44093241 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 13.59 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
17.9839
k = 0.2974 0.5151-0.0567 ( 520 PWs) bands (ev):
-2.0235 -0.5316 8.6082 8.6991 9.8307 13.2370 14.9718 16.4848
22.0434
k = 0.1487 0.2576 0.0567 ( 525 PWs) bands (ev):
-4.6634 4.4108 8.0488 9.3082 11.3775 14.6194 16.6022 16.8621
17.0345
k =-0.2974 0.0000 0.3971 ( 519 PWs) bands (ev):
-3.1794 3.5381 6.6153 6.7297 7.8243 14.8053 17.0245 17.5043
17.6402
k = 0.1487 0.7727 0.0567 ( 510 PWs) bands (ev):
-0.7767 0.4000 4.0340 5.7798 10.4411 14.2194 16.5249 20.0466
20.5226
k = 0.0000 0.5151 0.1702 ( 521 PWs) bands (ev):
-2.6694 1.1143 6.0966 7.6116 11.3804 13.8046 16.8633 17.5242
18.3129
k = 0.5948 0.0000-0.2836 ( 510 PWs) bands (ev):
-1.5945 2.5290 3.5903 6.1304 7.2825 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 11.3805 13.8046 16.8633 17.5243
18.3130
k = 0.2974 0.0000-0.0567 ( 525 PWs) bands (ev):
-4.6634 4.4108 8.0488 9.3082 11.3774 14.6194 16.6022 16.8622
17.0345
k = 0.2974 0.0000 0.2836 ( 522 PWs) bands (ev):
-3.9035 2.5234 8.0021 10.9810 11.1823 12.1299 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 14.8054 17.0245 17.5043
17.6403
k = 0.5948 0.5151 0.0567 ( 510 PWs) bands (ev):
-0.7767 0.3999 4.0340 5.7797 10.4411 14.2194 16.5248 20.0467
20.5227
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 = 0.0000 0.0000 0.5105 ( 522 PWs) bands (ev):
-3.0064 1.4691 9.4445 9.4445 11.5032 11.5032 11.8451 13.2107
21.6660
k = 0.4461 0.7727 0.1702 ( 520 PWs) bands (ev):
-0.9277 0.1622 4.6222 7.7490 8.9776 13.8587 15.6740 18.7864
20.7189
k = 0.2974 0.5151 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 = 0.8922 0.0000-0.1702 ( 520 PWs) bands (ev):
-0.9277 0.1621 4.6222 7.7490 8.9776 13.8587 15.6740 18.7863
20.7189
k = 0.7435-0.2576-0.0567 ( 510 PWs) bands (ev):
-0.7767 0.3999 4.0340 5.7798 10.4411 14.2195 16.5249 20.0466
20.5227
k = 0.5948 0.0000 0.0567 ( 520 PWs) bands (ev):
-2.0236 -0.5316 8.6082 8.6991 9.8308 13.2370 14.9719 16.4847
22.0434
the Fermi energy is 11.5163 ev
! total energy = -25.44093296 Ry
Harris-Foulkes estimate = -25.44093298 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 = -0.00000196 0.00000000 0.00123270
atom 2 type 1 force = 0.00000196 0.00000000 -0.00123270
Total force = 0.001743 Total SCF correction = 0.000128
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 312.45
0.00189638 0.00000000 0.00000001 278.97 0.00 0.00
0.00000000 0.00189641 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) :
0.546100387 0.000000000 0.743592077
-0.273053217 0.472937245 0.743594997
-0.273053217 -0.472937245 0.743594997
new unit-cell volume = 198.4958 (a.u.)^3
new positions in cryst coord
As 0.249841293 0.249835284 0.249835284
As -0.249841293 -0.249835284 -0.249835284
new positions in cart coord (alat unit)
As 0.000001771 0.000000000 0.557332541
As -0.000001771 0.000000000 -0.557332541
Ekin = 0.12161292 Ry T = 3207.1 K Etot = -24.61753048
new unit-cell volume = 198.49579 a.u.^3 ( 29.41404 Ang^3 )
CELL_PARAMETERS (alat)
0.546100387 0.000000000 0.743592077
-0.273053217 0.472937245 0.743594997
-0.273053217 -0.472937245 0.743594997
ATOMIC_POSITIONS (crystal)
As 0.249841293 0.249835284 0.249835284
As -0.249841293 -0.249835284 -0.249835284
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000006 0.0000000 0.1681025), wk = 0.0625000
k( 2) = ( -0.1525955 -0.2643057 0.2801704), wk = 0.1250000
k( 3) = ( 0.3051929 0.5286114 -0.0560333), wk = 0.1250000
k( 4) = ( 0.1525967 0.2643057 0.0560346), wk = 0.1250000
k( 5) = ( -0.3051917 0.0000000 0.3922383), wk = 0.0625000
k( 6) = ( 0.1525967 0.7929170 0.0560346), wk = 0.1250000
k( 7) = ( 0.0000006 0.5286114 0.1681025), wk = 0.1250000
k( 8) = ( 0.6103851 0.0000000 -0.2801691), wk = 0.0625000
k( 9) = ( 0.4577890 -0.2643057 -0.1681012), wk = 0.1250000
k( 10) = ( 0.3051929 0.0000000 -0.0560333), wk = 0.0625000
k( 11) = ( 0.3051941 0.0000000 0.2801716), wk = 0.0625000
k( 12) = ( 0.1525979 -0.2643057 0.3922395), wk = 0.1250000
k( 13) = ( 0.6103863 0.5286114 0.0560358), wk = 0.1250000
k( 14) = ( 0.4577902 0.2643057 0.1681037), wk = 0.1250000
k( 15) = ( 0.0000018 0.0000000 0.5043074), wk = 0.0625000
k( 16) = ( 0.4577902 0.7929170 0.1681037), wk = 0.1250000
k( 17) = ( 0.3051941 0.5286114 0.2801716), wk = 0.1250000
k( 18) = ( 0.9155786 0.0000000 -0.1681000), wk = 0.0625000
k( 19) = ( 0.7629825 -0.2643057 -0.0560321), wk = 0.1250000
k( 20) = ( 0.6103863 0.0000000 0.0560358), wk = 0.0625000
extrapolated charge 9.59810, renormalised to 10.00000
total cpu time spent up to now is 13.87 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.4
total cpu time spent up to now is 14.41 secs
total energy = -25.42385367 Ry
Harris-Foulkes estimate = -25.12212855 Ry
estimated scf accuracy < 0.00024045 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.40E-06, avg # of iterations = 3.2
total cpu time spent up to now is 14.80 secs
total energy = -25.42425660 Ry
Harris-Foulkes estimate = -25.42429046 Ry
estimated scf accuracy < 0.00009650 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.65E-07, avg # of iterations = 1.0
total cpu time spent up to now is 15.03 secs
total energy = -25.42424822 Ry
Harris-Foulkes estimate = -25.42425894 Ry
estimated scf accuracy < 0.00002150 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.15E-07, avg # of iterations = 2.0
total cpu time spent up to now is 15.30 secs
total energy = -25.42425075 Ry
Harris-Foulkes estimate = -25.42425081 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.24E-09, avg # of iterations = 2.6
total cpu time spent up to now is 15.60 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1681 ( 531 PWs) bands (ev):
-5.0749 7.7095 9.9734 9.9735 12.4245 16.3608 16.3609 17.0867
18.3674
k =-0.1526-0.2643 0.2802 ( 522 PWs) bands (ev):
-3.6507 3.1508 8.1473 11.7358 11.8246 12.9726 14.5725 18.5393
18.9233
k = 0.3052 0.5286-0.0560 ( 520 PWs) bands (ev):
-1.6113 -0.1231 8.9150 9.2315 10.5641 13.8437 15.7819 16.8564
22.1173
k = 0.1526 0.2643 0.0560 ( 525 PWs) bands (ev):
-4.3993 5.1406 8.7475 9.7723 11.8682 15.4649 17.1157 17.2120
17.8531
k =-0.3052 0.0000 0.3922 ( 519 PWs) bands (ev):
-2.9316 3.9806 7.1571 7.4397 8.3307 15.3061 18.0294 18.7236
19.0078
k = 0.1526 0.7929 0.0560 ( 510 PWs) bands (ev):
-0.3929 0.9428 4.4355 5.9991 11.0495 15.1749 17.2906 20.9157
21.7254
k = 0.0000 0.5286 0.1681 ( 521 PWs) bands (ev):
-2.3076 1.6802 6.5177 8.0130 11.8444 14.2294 17.6957 18.3678
19.3063
k = 0.6104 0.0000-0.2802 ( 510 PWs) bands (ev):
-1.1831 3.0635 3.8505 6.7840 7.7352 14.7764 19.5450 20.3416
23.1048
k = 0.4578-0.2643-0.1681 ( 521 PWs) bands (ev):
-2.3076 1.6802 6.5177 8.0129 11.8445 14.2294 17.6956 18.3678
19.3065
k = 0.3052 0.0000-0.0560 ( 525 PWs) bands (ev):
-4.3993 5.1407 8.7474 9.7723 11.8681 15.4649 17.1157 17.2121
17.8532
k = 0.3052 0.0000 0.2802 ( 522 PWs) bands (ev):
-3.6507 3.1507 8.1474 11.7358 11.8246 12.9727 14.5725 18.5391
18.9233
k = 0.1526-0.2643 0.3922 ( 519 PWs) bands (ev):
-2.9315 3.9805 7.1572 7.4397 8.3307 15.3061 18.0294 18.7236
19.0078
k = 0.6104 0.5286 0.0560 ( 510 PWs) bands (ev):
-0.3928 0.9427 4.4355 5.9990 11.0494 15.1748 17.2905 20.9157
21.7256
k = 0.4578 0.2643 0.1681 ( 521 PWs) bands (ev):
-2.3076 1.6802 6.5176 8.0130 11.8444 14.2293 17.6957 18.3678
19.3065
k = 0.0000 0.0000 0.5043 ( 522 PWs) bands (ev):
-2.8289 1.6408 10.2889 10.2889 12.3312 12.3313 13.0492 14.4185
22.4392
k = 0.4578 0.7929 0.1681 ( 520 PWs) bands (ev):
-0.6922 0.4676 5.0867 8.4450 9.8219 14.8138 17.0239 19.9812
21.1603
k = 0.3052 0.5286 0.2802 ( 510 PWs) bands (ev):
-1.1830 3.0634 3.8506 6.7840 7.7352 14.7763 19.5450 20.3416
23.1049
k = 0.9156 0.0000-0.1681 ( 520 PWs) bands (ev):
-0.6922 0.4676 5.0867 8.4450 9.8220 14.8138 17.0239 19.9811
21.1603
k = 0.7630-0.2643-0.0560 ( 510 PWs) bands (ev):
-0.3928 0.9427 4.4355 5.9991 11.0494 15.1749 17.2906 20.9155
21.7255
k = 0.6104 0.0000 0.0560 ( 520 PWs) bands (ev):
-1.6113 -0.1230 8.9149 9.2315 10.5642 13.8438 15.7819 16.8562
22.1174
the Fermi energy is 12.3808 ev
! total energy = -25.42425081 Ry
Harris-Foulkes estimate = -25.42425081 Ry
estimated scf accuracy < 5.8E-09 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000501 0.00000000 0.00059459
atom 2 type 1 force = 0.00000501 0.00000000 -0.00059459
Total force = 0.000841 Total SCF correction = 0.000004
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 394.28
0.00258677 0.00000000 0.00000007 380.53 0.00 0.01
0.00000000 0.00258683 0.00000000 0.00 380.54 0.00
0.00000007 0.00000000 0.00286718 0.01 0.00 421.78
Entering Dynamics; it = 7 time = 0.04356 pico-seconds
new lattice vectors (alat unit) :
0.523759345 0.000000000 0.739443486
-0.261884446 0.453591180 0.739445858
-0.261884446 -0.453591180 0.739445858
new unit-cell volume = 181.5694 (a.u.)^3
new positions in cryst coord
As 0.250071148 0.250086386 0.250086386
As -0.250071148 -0.250086386 -0.250086386
new positions in cart coord (alat unit)
As -0.000010368 0.000000000 0.554764166
As 0.000010368 0.000000000 -0.554764166
Ekin = 0.01482568 Ry T = 2759.3 K Etot = -24.73475155
new unit-cell volume = 181.56943 a.u.^3 ( 26.90581 Ang^3 )
CELL_PARAMETERS (alat)
0.523759345 0.000000000 0.739443486
-0.261884446 0.453591180 0.739445858
-0.261884446 -0.453591180 0.739445858
ATOMIC_POSITIONS (crystal)
As 0.250071148 0.250086386 0.250086386
As -0.250071148 -0.250086386 -0.250086386
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000005 0.0000000 0.1690457), wk = 0.0625000
k( 2) = ( -0.1591043 -0.2755786 0.2817421), wk = 0.1250000
k( 3) = ( 0.3182102 0.5511571 -0.0563472), wk = 0.1250000
k( 4) = ( 0.1591054 0.2755786 0.0563492), wk = 0.1250000
k( 5) = ( -0.3182092 0.0000000 0.3944386), wk = 0.0625000
k( 6) = ( 0.1591054 0.8267357 0.0563492), wk = 0.1250000
k( 7) = ( 0.0000005 0.5511571 0.1690457), wk = 0.1250000
k( 8) = ( 0.6364199 0.0000000 -0.2817401), wk = 0.0625000
k( 9) = ( 0.4773150 -0.2755786 -0.1690436), wk = 0.1250000
k( 10) = ( 0.3182102 0.0000000 -0.0563472), wk = 0.0625000
k( 11) = ( 0.3182112 0.0000000 0.2817442), wk = 0.0625000
k( 12) = ( 0.1591064 -0.2755786 0.3944406), wk = 0.1250000
k( 13) = ( 0.6364209 0.5511571 0.0563513), wk = 0.1250000
k( 14) = ( 0.4773161 0.2755786 0.1690477), wk = 0.1250000
k( 15) = ( 0.0000015 0.0000000 0.5071371), wk = 0.0625000
k( 16) = ( 0.4773161 0.8267357 0.1690477), wk = 0.1250000
k( 17) = ( 0.3182112 0.5511571 0.2817442), wk = 0.1250000
k( 18) = ( 0.9546306 0.0000000 -0.1690416), wk = 0.0625000
k( 19) = ( 0.7955258 -0.2755786 -0.0563451), wk = 0.1250000
k( 20) = ( 0.6364209 0.0000000 0.0563513), wk = 0.0625000
extrapolated charge 9.06781, renormalised to 10.00000
total cpu time spent up to now is 15.87 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.6
total cpu time spent up to now is 16.45 secs
total energy = -25.36345690 Ry
Harris-Foulkes estimate = -24.63672054 Ry
estimated scf accuracy < 0.00149565 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.50E-05, avg # of iterations = 3.1
total cpu time spent up to now is 16.82 secs
total energy = -25.36528801 Ry
Harris-Foulkes estimate = -25.36539829 Ry
estimated scf accuracy < 0.00030362 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.04E-06, avg # of iterations = 1.0
total cpu time spent up to now is 17.05 secs
total energy = -25.36527161 Ry
Harris-Foulkes estimate = -25.36529702 Ry
estimated scf accuracy < 0.00005319 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.32E-07, avg # of iterations = 2.0
total cpu time spent up to now is 17.32 secs
total energy = -25.36525964 Ry
Harris-Foulkes estimate = -25.36525994 Ry
estimated scf accuracy < 0.00000083 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.30E-09, avg # of iterations = 2.5
total cpu time spent up to now is 17.61 secs
total energy = -25.36527786 Ry
Harris-Foulkes estimate = -25.36527798 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.15E-09, avg # of iterations = 1.9
total cpu time spent up to now is 17.87 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1690 ( 531 PWs) bands (ev):
-4.5367 8.9917 11.6537 11.6538 14.8969 18.2006 18.2007 19.3522
19.6810
k =-0.1591-0.2756 0.2817 ( 522 PWs) bands (ev):
-3.0131 4.5143 8.9827 13.3296 13.4153 14.8042 16.8599 20.3013
20.9830
k = 0.3182 0.5512-0.0563 ( 520 PWs) bands (ev):
-0.7153 0.8354 9.8747 10.6172 12.1907 15.4109 17.7605 18.3498
23.2768
k = 0.1591 0.2756 0.0563 ( 525 PWs) bands (ev):
-3.7797 6.7306 10.2153 11.0631 13.2400 17.4483 18.2719 18.9230
19.8953
k =-0.3182 0.0000 0.3944 ( 519 PWs) bands (ev):
-2.2631 5.1595 8.3876 8.8420 9.7415 16.5575 20.2016 21.2204
21.8574
k = 0.1591 0.8267 0.0563 ( 510 PWs) bands (ev):
0.5716 2.1358 5.3618 6.8063 12.5737 17.2153 18.9747 22.9916
23.7660
k = 0.0000 0.5512 0.1690 ( 521 PWs) bands (ev):
-1.4933 2.9298 7.5615 9.1316 13.2001 15.6455 19.4328 20.5966
21.5839
k = 0.6364 0.0000-0.2817 ( 510 PWs) bands (ev):
-0.2149 4.3520 4.5941 8.0912 9.0036 15.8031 21.5769 22.7448
25.6588
k = 0.4773-0.2756-0.1690 ( 521 PWs) bands (ev):
-1.4934 2.9298 7.5616 9.1315 13.2002 15.6454 19.4327 20.5965
21.5842
k = 0.3182 0.0000-0.0563 ( 525 PWs) bands (ev):
-3.7798 6.7307 10.2152 11.0631 13.2399 17.4482 18.2720 18.9231
19.8953
k = 0.3182 0.0000 0.2817 ( 522 PWs) bands (ev):
-3.0130 4.5143 8.9827 13.3297 13.4152 14.8042 16.8599 20.3010
20.9831
k = 0.1591-0.2756 0.3944 ( 519 PWs) bands (ev):
-2.2630 5.1594 8.3877 8.8420 9.7414 16.5575 20.2015 21.2203
21.8574
k = 0.6364 0.5512 0.0564 ( 510 PWs) bands (ev):
0.5716 2.1358 5.3618 6.8063 12.5735 17.2152 18.9746 22.9916
23.7659
k = 0.4773 0.2756 0.1690 ( 521 PWs) bands (ev):
-1.4933 2.9298 7.5615 9.1316 13.2001 15.6453 19.4327 20.5966
21.5841
k = 0.0000 0.0000 0.5071 ( 522 PWs) bands (ev):
-2.2378 2.4119 11.9694 11.9695 14.0561 14.0562 15.4576 16.7868
24.4883
k = 0.4773 0.8267 0.1690 ( 520 PWs) bands (ev):
0.0560 1.3657 6.1299 9.8658 11.5721 16.8142 19.7024 21.9539
23.2164
k = 0.3182 0.5512 0.2817 ( 510 PWs) bands (ev):
-0.2148 4.3519 4.5941 8.0913 9.0035 15.8031 21.5769 22.7448
25.6590
k = 0.9546 0.0000-0.1690 ( 520 PWs) bands (ev):
0.0561 1.3656 6.1299 9.8658 11.5722 16.8142 19.7024 21.9540
23.2163
k = 0.7955-0.2756-0.0563 ( 510 PWs) bands (ev):
0.5717 2.1358 5.3618 6.8063 12.5735 17.2154 18.9747 22.9915
23.7660
k = 0.6364 0.0000 0.0564 ( 520 PWs) bands (ev):
-0.7153 0.8355 9.8746 10.6172 12.1907 15.4109 17.7605 18.3496
23.2769
the Fermi energy is 14.3696 ev
! total energy = -25.36527788 Ry
Harris-Foulkes estimate = -25.36527789 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00002139 0.00000000 -0.00044358
atom 2 type 1 force = -0.00002139 0.00000000 0.00044358
Total force = 0.000628 Total SCF correction = 0.000001
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 659.96
0.00451629 0.00000000 0.00000015 664.37 0.00 0.02
0.00000000 0.00451645 0.00000000 0.00 664.39 0.00
0.00000015 0.00000000 0.00442628 0.02 0.00 651.13
Entering Dynamics; it = 8 time = 0.05082 pico-seconds
new lattice vectors (alat unit) :
0.536639206 0.000000000 0.757278275
-0.268321188 0.464744244 0.757278659
-0.268321188 -0.464744244 0.757278659
new unit-cell volume = 195.2049 (a.u.)^3
new positions in cryst coord
As 0.250061477 0.250076443 0.250076443
As -0.250061477 -0.250076443 -0.250076443
new positions in cart coord (alat unit)
As -0.000008824 0.000000000 0.568121231
As 0.000008824 0.000000000 -0.568121231
Ekin = 0.01401442 Ry T = 2435.3 K Etot = -24.73412140
new unit-cell volume = 195.20490 a.u.^3 ( 28.92638 Ang^3 )
CELL_PARAMETERS (alat)
0.536639206 0.000000000 0.757278275
-0.268321188 0.464744244 0.757278659
-0.268321188 -0.464744244 0.757278659
ATOMIC_POSITIONS (crystal)
As 0.250061477 0.250076443 0.250076443
As -0.250061477 -0.250076443 -0.250076443
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000001 0.0000000 0.1650648), wk = 0.0625000
k( 2) = ( -0.1552870 -0.2689651 0.2751077), wk = 0.1250000
k( 3) = ( 0.3105743 0.5379303 -0.0550212), wk = 0.1250000
k( 4) = ( 0.1552872 0.2689651 0.0550218), wk = 0.1250000
k( 5) = ( -0.3105741 0.0000000 0.3851507), wk = 0.0625000
k( 6) = ( 0.1552872 0.8068954 0.0550218), wk = 0.1250000
k( 7) = ( 0.0000001 0.5379303 0.1650648), wk = 0.1250000
k( 8) = ( 0.6211484 0.0000000 -0.2751071), wk = 0.0625000
k( 9) = ( 0.4658614 -0.2689651 -0.1650641), wk = 0.1250000
k( 10) = ( 0.3105743 0.0000000 -0.0550212), wk = 0.0625000
k( 11) = ( 0.3105744 0.0000000 0.2751084), wk = 0.0625000
k( 12) = ( 0.1552873 -0.2689651 0.3851513), wk = 0.1250000
k( 13) = ( 0.6211486 0.5379303 0.0550225), wk = 0.1250000
k( 14) = ( 0.4658615 0.2689651 0.1650654), wk = 0.1250000
k( 15) = ( 0.0000002 0.0000000 0.4951943), wk = 0.0625000
k( 16) = ( 0.4658615 0.8068954 0.1650654), wk = 0.1250000
k( 17) = ( 0.3105744 0.5379303 0.2751084), wk = 0.1250000
k( 18) = ( 0.9317228 0.0000000 -0.1650635), wk = 0.0625000
k( 19) = ( 0.7764357 -0.2689651 -0.0550205), wk = 0.1250000
k( 20) = ( 0.6211486 0.0000000 0.0550225), wk = 0.0625000
extrapolated charge 10.69849, renormalised to 10.00000
total cpu time spent up to now is 18.15 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.2
total cpu time spent up to now is 18.70 secs
total energy = -25.41438797 Ry
Harris-Foulkes estimate = -25.95206992 Ry
estimated scf accuracy < 0.00034220 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.42E-06, avg # of iterations = 3.0
total cpu time spent up to now is 19.12 secs
total energy = -25.41543709 Ry
Harris-Foulkes estimate = -25.41553037 Ry
estimated scf accuracy < 0.00029414 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.94E-06, avg # of iterations = 1.0
total cpu time spent up to now is 19.36 secs
total energy = -25.41539428 Ry
Harris-Foulkes estimate = -25.41544198 Ry
estimated scf accuracy < 0.00009008 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.01E-07, avg # of iterations = 2.0
total cpu time spent up to now is 19.64 secs
total energy = -25.41540473 Ry
Harris-Foulkes estimate = -25.41540794 Ry
estimated scf accuracy < 0.00000599 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.99E-08, avg # of iterations = 2.0
total cpu time spent up to now is 19.93 secs
total energy = -25.41540542 Ry
Harris-Foulkes estimate = -25.41540568 Ry
estimated scf accuracy < 0.00000053 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.28E-09, avg # of iterations = 1.5
total cpu time spent up to now is 20.17 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1651 ( 531 PWs) bands (ev):
-4.9897 7.6625 10.4707 10.4708 12.9256 16.7191 16.7192 17.6769
18.4333
k =-0.1553-0.2690 0.2751 ( 522 PWs) bands (ev):
-3.5473 3.4729 8.0242 12.1337 12.1512 13.4304 15.0669 18.6045
19.5600
k = 0.3106 0.5379-0.0550 ( 520 PWs) bands (ev):
-1.3873 0.0679 8.8499 9.5747 10.9359 14.0808 16.1121 16.7107
21.7410
k = 0.1553 0.2690 0.0550 ( 525 PWs) bands (ev):
-4.2731 5.5183 9.1662 9.8511 12.0267 15.6573 17.0250 17.3948
18.1977
k =-0.3106 0.0000 0.3852 ( 519 PWs) bands (ev):
-2.8482 4.0271 7.4429 7.8964 8.5957 15.5332 18.5722 19.4201
19.7846
k = 0.1553 0.8069 0.0550 ( 510 PWs) bands (ev):
-0.2404 1.2293 4.6494 5.9967 11.2618 15.6648 17.7725 21.1139
22.2284
k = 0.0000 0.5379 0.1651 ( 521 PWs) bands (ev):
-2.1218 1.9797 6.7004 8.1471 11.8726 14.2445 18.0038 18.8865
19.7900
k = 0.6211 0.0000-0.2751 ( 510 PWs) bands (ev):
-0.9849 3.2585 3.9321 7.1984 7.9004 14.8193 19.8182 20.7930
23.4603
k = 0.4659-0.2690-0.1651 ( 521 PWs) bands (ev):
-2.1218 1.9797 6.7004 8.1471 11.8726 14.2445 18.0037 18.8864
19.7900
k = 0.3106 0.0000-0.0550 ( 525 PWs) bands (ev):
-4.2731 5.5183 9.1662 9.8511 12.0266 15.6573 17.0250 17.3948
18.1977
k = 0.3106 0.0000 0.2751 ( 522 PWs) bands (ev):
-3.5473 3.4729 8.0242 12.1338 12.1511 13.4304 15.0669 18.6044
19.5600
k = 0.1553-0.2690 0.3852 ( 519 PWs) bands (ev):
-2.8482 4.0271 7.4429 7.8964 8.5957 15.5332 18.5722 19.4201
19.7846
k = 0.6211 0.5379 0.0550 ( 510 PWs) bands (ev):
-0.2404 1.2293 4.6494 5.9967 11.2618 15.6648 17.7725 21.1140
22.2283
k = 0.4659 0.2690 0.1651 ( 521 PWs) bands (ev):
-2.1218 1.9798 6.7004 8.1471 11.8726 14.2444 18.0037 18.8865
19.7900
k = 0.0000 0.0000 0.4952 ( 522 PWs) bands (ev):
-2.8132 1.5512 10.8231 10.8231 12.8232 12.8232 13.8251 15.1760
22.6844
k = 0.4659 0.8069 0.1651 ( 520 PWs) bands (ev):
-0.6659 0.5115 5.3673 8.8738 10.3257 15.3507 17.8501 20.4457
21.3789
k = 0.3106 0.5379 0.2751 ( 510 PWs) bands (ev):
-0.9849 3.2585 3.9321 7.1984 7.9004 14.8192 19.8182 20.7930
23.4604
k = 0.9317 0.0000-0.1651 ( 520 PWs) bands (ev):
-0.6659 0.5115 5.3673 8.8738 10.3257 15.3507 17.8501 20.4458
21.3789
k = 0.7764-0.2690-0.0550 ( 510 PWs) bands (ev):
-0.2404 1.2292 4.6494 5.9967 11.2618 15.6648 17.7725 21.1139
22.2284
k = 0.6211 0.0000 0.0550 ( 520 PWs) bands (ev):
-1.3873 0.0680 8.8499 9.5747 10.9359 14.0808 16.1121 16.7107
21.7410
the Fermi energy is 12.8762 ev
! total energy = -25.41540547 Ry
Harris-Foulkes estimate = -25.41540547 Ry
estimated scf accuracy < 2.1E-09 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00001476 0.00000000 -0.00027755
atom 2 type 1 force = -0.00001476 0.00000000 0.00027755
Total force = 0.000393 Total SCF correction = 0.000001
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 435.67
0.00300169 0.00000000 0.00000002 441.56 0.00 0.00
0.00000000 0.00300170 0.00000000 0.00 441.57 0.00
0.00000002 0.00000000 0.00288142 0.00 0.00 423.87
Entering Dynamics; it = 9 time = 0.05808 pico-seconds
new lattice vectors (alat unit) :
0.533162644 0.000000000 0.752296306
-0.266582541 0.461733334 0.752296709
-0.266582541 -0.461733334 0.752296709
new unit-cell volume = 191.4161 (a.u.)^3
new positions in cryst coord
As 0.250049474 0.250060118 0.250060118
As -0.250049474 -0.250060118 -0.250060118
new positions in cart coord (alat unit)
As -0.000006284 0.000000000 0.564350104
As 0.000006284 0.000000000 -0.564350104
Ekin = 0.00327524 Ry T = 2145.3 K Etot = -24.74864215
new unit-cell volume = 191.41611 a.u.^3 ( 28.36494 Ang^3 )
CELL_PARAMETERS (alat)
0.533162644 0.000000000 0.752296306
-0.266582541 0.461733334 0.752296709
-0.266582541 -0.461733334 0.752296709
ATOMIC_POSITIONS (crystal)
As 0.250049474 0.250060118 0.250060118
As -0.250049474 -0.250060118 -0.250060118
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000001 0.0000000 0.1661579), wk = 0.0625000
k( 2) = ( -0.1562996 -0.2707190 0.2769296), wk = 0.1250000
k( 3) = ( 0.3125995 0.5414381 -0.0553856), wk = 0.1250000
k( 4) = ( 0.1562998 0.2707190 0.0553861), wk = 0.1250000
k( 5) = ( -0.3125994 0.0000000 0.3877014), wk = 0.0625000
k( 6) = ( 0.1562998 0.8121571 0.0553861), wk = 0.1250000
k( 7) = ( 0.0000001 0.5414381 0.1661579), wk = 0.1250000
k( 8) = ( 0.6251990 0.0000000 -0.2769291), wk = 0.0625000
k( 9) = ( 0.4688993 -0.2707190 -0.1661574), wk = 0.1250000
k( 10) = ( 0.3125995 0.0000000 -0.0553856), wk = 0.0625000
k( 11) = ( 0.3125997 0.0000000 0.2769301), wk = 0.0625000
k( 12) = ( 0.1563000 -0.2707190 0.3877019), wk = 0.1250000
k( 13) = ( 0.6251992 0.5414381 0.0553866), wk = 0.1250000
k( 14) = ( 0.4688994 0.2707190 0.1661584), wk = 0.1250000
k( 15) = ( 0.0000003 0.0000000 0.4984736), wk = 0.0625000
k( 16) = ( 0.4688994 0.8121571 0.1661584), wk = 0.1250000
k( 17) = ( 0.3125997 0.5414381 0.2769301), wk = 0.1250000
k( 18) = ( 0.9377986 0.0000000 -0.1661569), wk = 0.0625000
k( 19) = ( 0.7814989 -0.2707190 -0.0553851), wk = 0.1250000
k( 20) = ( 0.6251992 0.0000000 0.0553866), wk = 0.0625000
extrapolated charge 9.80207, renormalised to 10.00000
total cpu time spent up to now is 20.45 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.4
total cpu time spent up to now is 20.90 secs
total energy = -25.40343417 Ry
Harris-Foulkes estimate = -25.25152585 Ry
estimated scf accuracy < 0.00004858 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.86E-07, avg # of iterations = 3.0
total cpu time spent up to now is 21.26 secs
total energy = -25.40352173 Ry
Harris-Foulkes estimate = -25.40352823 Ry
estimated scf accuracy < 0.00001842 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.84E-07, avg # of iterations = 1.0
total cpu time spent up to now is 21.50 secs
total energy = -25.40352001 Ry
Harris-Foulkes estimate = -25.40352215 Ry
estimated scf accuracy < 0.00000420 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.20E-08, avg # of iterations = 2.0
total cpu time spent up to now is 21.76 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1662 ( 531 PWs) bands (ev):
-4.8699 8.0229 10.7809 10.7809 13.4362 17.1118 17.1118 18.1189
18.7630
k =-0.1563-0.2707 0.2769 ( 522 PWs) bands (ev):
-3.4056 3.7501 8.2791 12.4584 12.4749 13.7930 15.5410 19.0560
19.9307
k = 0.3126 0.5414-0.0554 ( 520 PWs) bands (ev):
-1.2091 0.2722 9.1223 9.8491 11.2669 14.4330 16.5489 17.1488
22.1510
k = 0.1563 0.2707 0.0554 ( 525 PWs) bands (ev):
-4.1426 5.8420 9.4417 10.1708 12.3483 16.1458 17.3404 17.8012
18.6473
k =-0.3126 0.0000 0.3877 ( 519 PWs) bands (ev):
-2.6925 4.3314 7.6915 8.1442 8.8950 15.8044 19.0034 19.8951
20.3293
k = 0.1563 0.8122 0.0554 ( 510 PWs) bands (ev):
-0.0244 1.4701 4.8364 6.2111 11.6079 16.0740 18.0888 21.6207
22.6301
k = 0.0000 0.5414 0.1662 ( 521 PWs) bands (ev):
-1.9551 2.2323 6.9274 8.4074 12.2247 14.6172 18.4009 19.3181
20.2651
k = 0.6252 0.0000-0.2769 ( 510 PWs) bands (ev):
-0.7805 3.5512 4.1065 7.4325 8.1887 15.0808 20.2856 21.3098
24.0439
k = 0.4689-0.2707-0.1662 ( 521 PWs) bands (ev):
-1.9551 2.2323 6.9274 8.4074 12.2247 14.6172 18.4009 19.3181
20.2651
k = 0.3126 0.0000-0.0554 ( 525 PWs) bands (ev):
-4.1426 5.8421 9.4417 10.1708 12.3483 16.1457 17.3404 17.8012
18.6473
k = 0.3126 0.0000 0.2769 ( 522 PWs) bands (ev):
-3.4056 3.7501 8.2791 12.4585 12.4748 13.7930 15.5410 19.0560
19.9307
k = 0.1563-0.2707 0.3877 ( 519 PWs) bands (ev):
-2.6925 4.3314 7.6915 8.1442 8.8950 15.8043 19.0034 19.8951
20.3292
k = 0.6252 0.5414 0.0554 ( 510 PWs) bands (ev):
-0.0243 1.4701 4.8364 6.2111 11.6079 16.0740 18.0888 21.6207
22.6301
k = 0.4689 0.2707 0.1662 ( 521 PWs) bands (ev):
-1.9551 2.2323 6.9273 8.4074 12.2246 14.6171 18.4009 19.3181
20.2651
k = 0.0000 0.0000 0.4985 ( 522 PWs) bands (ev):
-2.6598 1.7825 11.1239 11.1239 13.1478 13.1478 14.2547 15.5995
23.1578
k = 0.4689 0.8122 0.1662 ( 520 PWs) bands (ev):
-0.4728 0.7397 5.5672 9.1343 10.6530 15.7361 18.3379 20.8528
21.8580
k = 0.3126 0.5414 0.2769 ( 510 PWs) bands (ev):
-0.7805 3.5512 4.1065 7.4325 8.1887 15.0807 20.2856 21.3098
24.0439
k = 0.9378 0.0000-0.1662 ( 520 PWs) bands (ev):
-0.4728 0.7397 5.5672 9.1342 10.6530 15.7361 18.3379 20.8528
21.8580
k = 0.7815-0.2707-0.0554 ( 510 PWs) bands (ev):
-0.0243 1.4701 4.8364 6.2111 11.6079 16.0740 18.0888 21.6206
22.6301
k = 0.6252 0.0000 0.0554 ( 520 PWs) bands (ev):
-1.2091 0.2722 9.1223 9.8491 11.2669 14.4330 16.5489 17.1488
22.1510
the Fermi energy is 13.2050 ev
! total energy = -25.40352050 Ry
Harris-Foulkes estimate = -25.40352053 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00001174 0.00000000 -0.00024332
atom 2 type 1 force = -0.00001174 0.00000000 0.00024332
Total force = 0.000345 Total SCF correction = 0.000003
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 490.01
0.00336856 0.00000000 0.00000002 495.53 0.00 0.00
0.00000000 0.00336857 0.00000000 0.00 495.53 0.00
0.00000002 0.00000000 0.00325594 0.00 0.00 478.96
Entering Dynamics; it = 10 time = 0.06534 pico-seconds
new lattice vectors (alat unit) :
0.529348741 0.000000000 0.750386681
-0.264674797 0.458430098 0.750386781
-0.264674797 -0.458430098 0.750386781
new unit-cell volume = 188.2081 (a.u.)^3
new positions in cryst coord
As 0.250032364 0.250038679 0.250038679
As -0.250032364 -0.250038679 -0.250038679
new positions in cart coord (alat unit)
As -0.000003556 0.000000000 0.562872394
As 0.000003556 0.000000000 -0.562872394
Ekin = 0.00063912 Ry T = 1909.4 K Etot = -24.75227113
new unit-cell volume = 188.20805 a.u.^3 ( 27.88956 Ang^3 )
CELL_PARAMETERS (alat)
0.529348741 0.000000000 0.750386681
-0.264674797 0.458430098 0.750386781
-0.264674797 -0.458430098 0.750386781
ATOMIC_POSITIONS (crystal)
As 0.250032364 0.250038679 0.250038679
As -0.250032364 -0.250038679 -0.250038679
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.1665808), wk = 0.0625000
k( 2) = ( -0.1574260 -0.2726697 0.2776346), wk = 0.1250000
k( 3) = ( 0.3148521 0.5453394 -0.0555268), wk = 0.1250000
k( 4) = ( 0.1574261 0.2726697 0.0555270), wk = 0.1250000
k( 5) = ( -0.3148521 0.0000000 0.3886883), wk = 0.0625000
k( 6) = ( 0.1574261 0.8180091 0.0555270), wk = 0.1250000
k( 7) = ( 0.0000000 0.5453394 0.1665808), wk = 0.1250000
k( 8) = ( 0.6297042 0.0000000 -0.2776344), wk = 0.0625000
k( 9) = ( 0.4722782 -0.2726697 -0.1665806), wk = 0.1250000
k( 10) = ( 0.3148521 0.0000000 -0.0555268), wk = 0.0625000
k( 11) = ( 0.3148522 0.0000000 0.2776347), wk = 0.0625000
k( 12) = ( 0.1574261 -0.2726697 0.3886885), wk = 0.1250000
k( 13) = ( 0.6297043 0.5453394 0.0555272), wk = 0.1250000
k( 14) = ( 0.4722782 0.2726697 0.1665809), wk = 0.1250000
k( 15) = ( 0.0000001 0.0000000 0.4997423), wk = 0.0625000
k( 16) = ( 0.4722782 0.8180091 0.1665809), wk = 0.1250000
k( 17) = ( 0.3148522 0.5453394 0.2776347), wk = 0.1250000
k( 18) = ( 0.9445564 0.0000000 -0.1665804), wk = 0.0625000
k( 19) = ( 0.7871303 -0.2726697 -0.0555266), wk = 0.1250000
k( 20) = ( 0.6297043 0.0000000 0.0555272), wk = 0.0625000
extrapolated charge 9.82955, renormalised to 10.00000
total cpu time spent up to now is 22.05 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.4
total cpu time spent up to now is 22.49 secs
total energy = -25.39214935 Ry
Harris-Foulkes estimate = -25.26013259 Ry
estimated scf accuracy < 0.00003299 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.30E-07, avg # of iterations = 3.0
total cpu time spent up to now is 22.84 secs
total energy = -25.39221122 Ry
Harris-Foulkes estimate = -25.39221585 Ry
estimated scf accuracy < 0.00001332 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.33E-07, avg # of iterations = 1.0
total cpu time spent up to now is 23.08 secs
total energy = -25.39220993 Ry
Harris-Foulkes estimate = -25.39221151 Ry
estimated scf accuracy < 0.00000312 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.12E-08, avg # of iterations = 2.0
total cpu time spent up to now is 23.35 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1666 ( 531 PWs) bands (ev):
-4.7666 8.2783 11.0881 11.0881 13.9073 17.4612 17.4612 18.5371
19.0093
k =-0.1574-0.2727 0.2776 ( 522 PWs) bands (ev):
-3.2833 4.0042 8.4571 12.7441 12.7857 14.1325 15.9658 19.4071
20.3096
k = 0.3149 0.5453-0.0555 ( 520 PWs) bands (ev):
-1.0426 0.4536 9.3219 10.1070 11.5698 14.7348 16.9262 17.4598
22.4121
k = 0.1574 0.2727 0.0555 ( 525 PWs) bands (ev):
-4.0256 6.1388 9.7110 10.4232 12.6161 16.5313 17.5715 18.1364
19.0373
k =-0.3149 0.0000 0.3887 ( 519 PWs) bands (ev):
-2.5625 4.5629 7.9216 8.3974 9.1671 16.0432 19.4065 20.3514
20.8514
k = 0.1574 0.8180 0.0555 ( 510 PWs) bands (ev):
0.1608 1.6928 5.0099 6.3750 11.8997 16.4511 18.4004 22.0220
22.9382
k = 0.0000 0.5453 0.1666 ( 521 PWs) bands (ev):
-1.8026 2.4656 7.1262 8.6253 12.4932 14.9026 18.7364 19.7301
20.6934
k = 0.6297 0.0000-0.2776 ( 510 PWs) bands (ev):
-0.5973 3.7976 4.2516 7.6693 8.4348 15.2884 20.6754 21.7599
24.5232
k = 0.4723-0.2727-0.1666 ( 521 PWs) bands (ev):
-1.8026 2.4656 7.1262 8.6253 12.4932 14.9026 18.7364 19.7301
20.6934
k = 0.3149 0.0000-0.0555 ( 525 PWs) bands (ev):
-4.0256 6.1388 9.7110 10.4232 12.6161 16.5313 17.5715 18.1364
19.0373
k = 0.3149 0.0000 0.2776 ( 522 PWs) bands (ev):
-3.2833 4.0042 8.4571 12.7441 12.7856 14.1324 15.9657 19.4071
20.3096
k = 0.1574-0.2727 0.3887 ( 519 PWs) bands (ev):
-2.5625 4.5629 7.9216 8.3974 9.1671 16.0432 19.4065 20.3514
20.8514
k = 0.6297 0.5453 0.0555 ( 510 PWs) bands (ev):
0.1608 1.6928 5.0099 6.3750 11.8997 16.4511 18.4004 22.0220
22.9382
k = 0.4723 0.2727 0.1666 ( 521 PWs) bands (ev):
-1.8026 2.4656 7.1262 8.6253 12.4932 14.9026 18.7364 19.7301
20.6933
k = 0.0000 0.0000 0.4997 ( 522 PWs) bands (ev):
-2.5407 1.9446 11.4282 11.4282 13.4641 13.4641 14.6910 16.0267
23.5525
k = 0.4723 0.8180 0.1666 ( 520 PWs) bands (ev):
-0.3228 0.9178 5.7610 9.3932 10.9732 16.1039 18.8233 21.1880
22.2909
k = 0.3149 0.5453 0.2776 ( 510 PWs) bands (ev):
-0.5973 3.7976 4.2516 7.6693 8.4348 15.2884 20.6754 21.7599
24.5232
k = 0.9446 0.0000-0.1666 ( 520 PWs) bands (ev):
-0.3228 0.9178 5.7610 9.3932 10.9732 16.1039 18.8233 21.1880
22.2909
k = 0.7871-0.2727-0.0555 ( 510 PWs) bands (ev):
0.1608 1.6928 5.0099 6.3750 11.8997 16.4511 18.4004 22.0220
22.9382
k = 0.6297 0.0000 0.0555 ( 520 PWs) bands (ev):
-1.0426 0.4536 9.3219 10.1070 11.5698 14.7348 16.9262 17.4598
22.4121
the Fermi energy is 13.5214 ev
! total energy = -25.39221029 Ry
Harris-Foulkes estimate = -25.39221032 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 = 0.00000758 0.00000000 -0.00017082
atom 2 type 1 force = -0.00000758 0.00000000 0.00017082
Total force = 0.000242 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 540.66
0.00373140 0.00000000 0.00000000 548.91 0.00 0.00
0.00000000 0.00373140 0.00000000 0.00 548.91 0.00
0.00000000 0.00000000 0.00356326 0.00 0.00 524.17
Entering Dynamics; it = 11 time = 0.07260 pico-seconds
new lattice vectors (alat unit) :
0.532806421 0.000000000 0.751434432
-0.266403939 0.461424625 0.751434612
-0.266403939 -0.461424625 0.751434612
new unit-cell volume = 190.9412 (a.u.)^3
new positions in cryst coord
As 0.250011823 0.250013469 0.250013469
As -0.250011823 -0.250013469 -0.250013469
new positions in cart coord (alat unit)
As -0.000001241 0.000000000 0.563605041
As 0.000001241 0.000000000 -0.563605041
Ekin = 0.00029610 Ry T = 1719.5 K Etot = -24.75220792
new unit-cell volume = 190.94117 a.u.^3 ( 28.29456 Ang^3 )
CELL_PARAMETERS (alat)
0.532806421 0.000000000 0.751434432
-0.266403939 0.461424625 0.751434612
-0.266403939 -0.461424625 0.751434612
ATOMIC_POSITIONS (crystal)
As 0.250011823 0.250013469 0.250013469
As -0.250011823 -0.250013469 -0.250013469
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.1663485), wk = 0.0625000
k( 2) = ( -0.1564043 -0.2709001 0.2772474), wk = 0.1250000
k( 3) = ( 0.3128087 0.5418003 -0.0554493), wk = 0.1250000
k( 4) = ( 0.1564044 0.2709001 0.0554496), wk = 0.1250000
k( 5) = ( -0.3128087 0.0000000 0.3881463), wk = 0.0625000
k( 6) = ( 0.1564044 0.8127004 0.0554496), wk = 0.1250000
k( 7) = ( 0.0000000 0.5418003 0.1663485), wk = 0.1250000
k( 8) = ( 0.6256175 0.0000000 -0.2772471), wk = 0.0625000
k( 9) = ( 0.4692131 -0.2709001 -0.1663482), wk = 0.1250000
k( 10) = ( 0.3128087 0.0000000 -0.0554493), wk = 0.0625000
k( 11) = ( 0.3128088 0.0000000 0.2772477), wk = 0.0625000
k( 12) = ( 0.1564045 -0.2709001 0.3881466), wk = 0.1250000
k( 13) = ( 0.6256175 0.5418003 0.0554499), wk = 0.1250000
k( 14) = ( 0.4692132 0.2709001 0.1663488), wk = 0.1250000
k( 15) = ( 0.0000001 0.0000000 0.4990455), wk = 0.0625000
k( 16) = ( 0.4692132 0.8127004 0.1663488), wk = 0.1250000
k( 17) = ( 0.3128088 0.5418003 0.2772477), wk = 0.1250000
k( 18) = ( 0.9384262 0.0000000 -0.1663479), wk = 0.0625000
k( 19) = ( 0.7820219 -0.2709001 -0.0554490), wk = 0.1250000
k( 20) = ( 0.6256175 0.0000000 0.0554499), wk = 0.0625000
extrapolated charge 10.14313, renormalised to 10.00000
total cpu time spent up to now is 23.63 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.2
total cpu time spent up to now is 24.07 secs
total energy = -25.40189086 Ry
Harris-Foulkes estimate = -25.51244299 Ry
estimated scf accuracy < 0.00001970 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.97E-07, avg # of iterations = 3.0
total cpu time spent up to now is 24.43 secs
total energy = -25.40193478 Ry
Harris-Foulkes estimate = -25.40193826 Ry
estimated scf accuracy < 0.00001027 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.03E-07, avg # of iterations = 1.0
total cpu time spent up to now is 24.67 secs
total energy = -25.40193360 Ry
Harris-Foulkes estimate = -25.40193497 Ry
estimated scf accuracy < 0.00000267 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.67E-08, avg # of iterations = 2.0
total cpu time spent up to now is 24.94 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1663 ( 531 PWs) bands (ev):
-4.8537 8.0750 10.8181 10.8181 13.5017 17.1621 17.1621 18.1732
18.8094
k =-0.1564-0.2709 0.2772 ( 522 PWs) bands (ev):
-3.3866 3.7851 8.3167 12.4998 12.5154 13.8378 15.6015 19.1188
19.9734
k = 0.3128 0.5418-0.0554 ( 520 PWs) bands (ev):
-1.1867 0.2986 9.1616 9.8832 11.3086 14.4795 16.6058 17.2125
22.2133
k = 0.1564 0.2709 0.0554 ( 525 PWs) bands (ev):
-4.1255 5.8827 9.4750 10.2154 12.3914 16.2125 17.3862 17.8559
18.7059
k =-0.3128 0.0000 0.3881 ( 519 PWs) bands (ev):
-2.6713 4.3742 7.7227 8.1731 8.9335 15.8387 19.0568 19.9527
20.3959
k = 0.1564 0.8127 0.0554 ( 510 PWs) bands (ev):
0.0044 1.5005 4.8598 6.2414 11.6542 16.1254 18.1259 21.6898
22.6866
k = 0.0000 0.5418 0.1663 ( 521 PWs) bands (ev):
-1.9338 2.2641 6.9569 8.4423 12.2744 14.6695 18.4510 19.3730
20.3255
k = 0.6256 0.0000-0.2772 ( 510 PWs) bands (ev):
-0.7540 3.5902 4.1300 7.4600 8.2274 15.1160 20.3482 21.3771
24.1228
k = 0.4692-0.2709-0.1663 ( 521 PWs) bands (ev):
-1.9338 2.2641 6.9570 8.4423 12.2744 14.6695 18.4510 19.3729
20.3255
k = 0.3128 0.0000-0.0554 ( 525 PWs) bands (ev):
-4.1255 5.8827 9.4750 10.2154 12.3913 16.2125 17.3862 17.8559
18.7059
k = 0.3128 0.0000 0.2772 ( 522 PWs) bands (ev):
-3.3866 3.7851 8.3167 12.4998 12.5154 13.8378 15.6015 19.1188
19.9734
k = 0.1564-0.2709 0.3881 ( 519 PWs) bands (ev):
-2.6713 4.3742 7.7227 8.1731 8.9335 15.8386 19.0568 19.9527
20.3959
k = 0.6256 0.5418 0.0554 ( 510 PWs) bands (ev):
0.0044 1.5005 4.8598 6.2414 11.6542 16.1254 18.1259 21.6898
22.6866
k = 0.4692 0.2709 0.1663 ( 521 PWs) bands (ev):
-1.9338 2.2641 6.9569 8.4423 12.2744 14.6695 18.4510 19.3729
20.3255
k = 0.0000 0.0000 0.4990 ( 522 PWs) bands (ev):
-2.6380 1.8166 11.1592 11.1592 13.1869 13.1869 14.3044 15.6488
23.2212
k = 0.4692 0.8127 0.1663 ( 520 PWs) bands (ev):
-0.4456 0.7717 5.5915 9.1652 10.6924 15.7834 18.3955 20.9059
21.9202
k = 0.3128 0.5418 0.2772 ( 510 PWs) bands (ev):
-0.7540 3.5902 4.1300 7.4600 8.2274 15.1160 20.3482 21.3771
24.1228
k = 0.9384 0.0000-0.1663 ( 520 PWs) bands (ev):
-0.4456 0.7717 5.5915 9.1652 10.6924 15.7834 18.3955 20.9059
21.9202
k = 0.7820-0.2709-0.0554 ( 510 PWs) bands (ev):
0.0044 1.5005 4.8598 6.2414 11.6542 16.1254 18.1259 21.6898
22.6866
k = 0.6256 0.0000 0.0554 ( 520 PWs) bands (ev):
-1.1867 0.2986 9.1616 9.8832 11.3086 14.4795 16.6058 17.2125
22.2133
the Fermi energy is 13.2441 ev
! total energy = -25.40193391 Ry
Harris-Foulkes estimate = -25.40193394 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 = 0.00000186 0.00000000 -0.00005604
atom 2 type 1 force = -0.00000186 0.00000000 0.00005604
Total force = 0.000079 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 497.04
0.00341374 0.00000000 0.00000001 502.18 0.00 0.00
0.00000000 0.00341374 0.00000000 0.00 502.18 0.00
0.00000001 0.00000000 0.00330890 0.00 0.00 486.76
Entering Dynamics; it = 12 time = 0.07986 pico-seconds
new lattice vectors (alat unit) :
0.532952488 0.000000000 0.750185180
-0.266476785 0.461551000 0.750185226
-0.266476785 -0.461551000 0.750185226
new unit-cell volume = 190.7281 (a.u.)^3
new positions in cryst coord
As 0.249989194 0.249987493 0.249987493
As -0.249989194 -0.249987493 -0.249987493
new positions in cart coord (alat unit)
As 0.000000636 0.000000000 0.562612036
As -0.000000636 0.000000000 -0.562612036
Ekin = 0.00000214 Ry T = 1563.2 K Etot = -24.75293583
new unit-cell volume = 190.72814 a.u.^3 ( 28.26299 Ang^3 )
CELL_PARAMETERS (alat)
0.532952488 0.000000000 0.750185180
-0.266476785 0.461551000 0.750185226
-0.266476785 -0.461551000 0.750185226
ATOMIC_POSITIONS (crystal)
As 0.249989194 0.249987493 0.249987493
As -0.249989194 -0.249987493 -0.249987493
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.1666255), wk = 0.0625000
k( 2) = ( -0.1563615 -0.2708260 0.2777091), wk = 0.1250000
k( 3) = ( 0.3127231 0.5416520 -0.0555417), wk = 0.1250000
k( 4) = ( 0.1563616 0.2708260 0.0555419), wk = 0.1250000
k( 5) = ( -0.3127231 0.0000000 0.3887927), wk = 0.0625000
k( 6) = ( 0.1563616 0.8124779 0.0555419), wk = 0.1250000
k( 7) = ( 0.0000000 0.5416520 0.1666255), wk = 0.1250000
k( 8) = ( 0.6254462 0.0000000 -0.2777089), wk = 0.0625000
k( 9) = ( 0.4690846 -0.2708260 -0.1666253), wk = 0.1250000
k( 10) = ( 0.3127231 0.0000000 -0.0555417), wk = 0.0625000
k( 11) = ( 0.3127231 0.0000000 0.2777093), wk = 0.0625000
k( 12) = ( 0.1563616 -0.2708260 0.3887930), wk = 0.1250000
k( 13) = ( 0.6254462 0.5416520 0.0555421), wk = 0.1250000
k( 14) = ( 0.4690847 0.2708260 0.1666257), wk = 0.1250000
k( 15) = ( 0.0000000 0.0000000 0.4998766), wk = 0.0625000
k( 16) = ( 0.4690847 0.8124779 0.1666257), wk = 0.1250000
k( 17) = ( 0.3127231 0.5416520 0.2777093), wk = 0.1250000
k( 18) = ( 0.9381693 0.0000000 -0.1666251), wk = 0.0625000
k( 19) = ( 0.7818077 -0.2708260 -0.0555415), wk = 0.1250000
k( 20) = ( 0.6254462 0.0000000 0.0555421), wk = 0.0625000
extrapolated charge 9.98883, renormalised to 10.00000
total cpu time spent up to now is 25.22 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.23E-09, avg # of iterations = 2.2
total cpu time spent up to now is 25.81 secs
total energy = -25.40123369 Ry
Harris-Foulkes estimate = -25.39262214 Ry
estimated scf accuracy < 0.00000028 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.75E-09, avg # of iterations = 3.0
total cpu time spent up to now is 26.12 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1666 ( 531 PWs) bands (ev):
-4.8460 8.1180 10.8222 10.8222 13.5249 17.1825 17.1825 18.1863
18.8460
k =-0.1564-0.2708 0.2777 ( 522 PWs) bands (ev):
-3.3777 3.7960 8.3501 12.5137 12.5280 13.8500 15.6248 19.1627
19.9743
k = 0.3127 0.5417-0.0555 ( 520 PWs) bands (ev):
-1.1808 0.3092 9.1934 9.8923 11.3226 14.5027 16.6331 17.2669
22.2769
k = 0.1564 0.2708 0.0555 ( 525 PWs) bands (ev):
-4.1190 5.8952 9.4799 10.2456 12.4157 16.2554 17.4253 17.8876
18.7334
k =-0.3127 0.0000 0.3888 ( 519 PWs) bands (ev):
-2.6598 4.4048 7.7325 8.1731 8.9482 15.8538 19.0711 19.9637
20.4097
k = 0.1564 0.8125 0.0555 ( 510 PWs) bands (ev):
0.0184 1.5094 4.8671 6.2637 11.6791 16.1414 18.1306 21.7340
22.7293
k = 0.0000 0.5417 0.1666 ( 521 PWs) bands (ev):
-1.9269 2.2734 6.9703 8.4617 12.3110 14.7076 18.4738 19.3897
20.3479
k = 0.6254 0.0000-0.2777 ( 510 PWs) bands (ev):
-0.7440 3.6103 4.1435 7.4609 8.2479 15.1399 20.3826 21.4076
24.1682
k = 0.4691-0.2708-0.1666 ( 521 PWs) bands (ev):
-1.9269 2.2734 6.9703 8.4616 12.3110 14.7076 18.4738 19.3897
20.3479
k = 0.3127 0.0000-0.0555 ( 525 PWs) bands (ev):
-4.1190 5.8952 9.4799 10.2456 12.4157 16.2554 17.4253 17.8876
18.7334
k = 0.3127 0.0000 0.2777 ( 522 PWs) bands (ev):
-3.3777 3.7960 8.3501 12.5137 12.5280 13.8500 15.6248 19.1627
19.9743
k = 0.1564-0.2708 0.3888 ( 519 PWs) bands (ev):
-2.6598 4.4048 7.7325 8.1731 8.9482 15.8538 19.0711 19.9637
20.4097
k = 0.6254 0.5417 0.0555 ( 510 PWs) bands (ev):
0.0184 1.5094 4.8671 6.2637 11.6791 16.1414 18.1306 21.7340
22.7293
k = 0.4691 0.2708 0.1666 ( 521 PWs) bands (ev):
-1.9269 2.2734 6.9703 8.4616 12.3110 14.7076 18.4738 19.3897
20.3479
k = 0.0000 0.0000 0.4999 ( 522 PWs) bands (ev):
-2.6229 1.8459 11.1604 11.1604 13.1928 13.1928 14.3051 15.6506
23.2578
k = 0.4691 0.8125 0.1666 ( 520 PWs) bands (ev):
-0.4270 0.7934 5.5959 9.1681 10.6981 15.7937 18.4002 20.9334
21.9470
k = 0.3127 0.5417 0.2777 ( 510 PWs) bands (ev):
-0.7440 3.6103 4.1435 7.4609 8.2479 15.1399 20.3826 21.4076
24.1682
k = 0.9382 0.0000-0.1666 ( 520 PWs) bands (ev):
-0.4270 0.7934 5.5959 9.1681 10.6981 15.7937 18.4002 20.9334
21.9471
k = 0.7818-0.2708-0.0555 ( 510 PWs) bands (ev):
0.0184 1.5094 4.8671 6.2637 11.6791 16.1414 18.1306 21.7340
22.7293
k = 0.6254 0.0000 0.0555 ( 520 PWs) bands (ev):
-1.1808 0.3092 9.1934 9.8923 11.3226 14.5027 16.6331 17.2669
22.2770
the Fermi energy is 13.2501 ev
! total energy = -25.40123399 Ry
Harris-Foulkes estimate = -25.40123402 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000193 0.00000000 0.00005197
atom 2 type 1 force = 0.00000193 0.00000000 -0.00005197
Total force = 0.000074 Total SCF correction = 0.000001
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 500.46
0.00342810 0.00000000 0.00000000 504.29 0.00 0.00
0.00000000 0.00342810 0.00000000 0.00 504.29 0.00
0.00000000 0.00000000 0.00334989 0.00 0.00 492.79
Entering Dynamics; it = 13 time = 0.08712 pico-seconds
new lattice vectors (alat unit) :
0.533389821 0.000000000 0.748259507
-0.266695168 0.461929543 0.748259351
-0.266695168 -0.461929543 0.748259351
new unit-cell volume = 190.5507 (a.u.)^3
new positions in cryst coord
As 0.249989948 0.249988389 0.249988389
As -0.249989948 -0.249988389 -0.249988389
new positions in cart coord (alat unit)
As 0.000000703 0.000000000 0.561169655
As -0.000000703 0.000000000 -0.561169655
Ekin = 0.00002902 Ry T = 1433.0 K Etot = -24.75293308
new unit-cell volume = 190.55072 a.u.^3 ( 28.23670 Ang^3 )
CELL_PARAMETERS (alat)
0.533389821 0.000000000 0.748259507
-0.266695168 0.461929543 0.748259351
-0.266695168 -0.461929543 0.748259351
ATOMIC_POSITIONS (crystal)
As 0.249989948 0.249988389 0.249988389
As -0.249989948 -0.249988389 -0.249988389
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.1670544), wk = 0.0625000
k( 2) = ( -0.1562335 -0.2706040 0.2784239), wk = 0.1250000
k( 3) = ( 0.3124668 0.5412081 -0.0556847), wk = 0.1250000
k( 4) = ( 0.1562334 0.2706040 0.0556848), wk = 0.1250000
k( 5) = ( -0.3124669 0.0000000 0.3897934), wk = 0.0625000
k( 6) = ( 0.1562334 0.8118121 0.0556848), wk = 0.1250000
k( 7) = ( 0.0000000 0.5412081 0.1670544), wk = 0.1250000
k( 8) = ( 0.6249337 0.0000000 -0.2784238), wk = 0.0625000
k( 9) = ( 0.4687002 -0.2706040 -0.1670543), wk = 0.1250000
k( 10) = ( 0.3124668 0.0000000 -0.0556847), wk = 0.0625000
k( 11) = ( 0.3124668 0.0000000 0.2784240), wk = 0.0625000
k( 12) = ( 0.1562333 -0.2706040 0.3897936), wk = 0.1250000
k( 13) = ( 0.6249336 0.5412081 0.0556849), wk = 0.1250000
k( 14) = ( 0.4687002 0.2706040 0.1670545), wk = 0.1250000
k( 15) = ( -0.0000001 0.0000000 0.5011631), wk = 0.0625000
k( 16) = ( 0.4687002 0.8118121 0.1670545), wk = 0.1250000
k( 17) = ( 0.3124668 0.5412081 0.2784240), wk = 0.1250000
k( 18) = ( 0.9374004 0.0000000 -0.1670542), wk = 0.0625000
k( 19) = ( 0.7811670 -0.2706040 -0.0556846), wk = 0.1250000
k( 20) = ( 0.6249336 0.0000000 0.0556849), wk = 0.0625000
extrapolated charge 9.99069, renormalised to 10.00000
total cpu time spent up to now is 26.40 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.09E-09, avg # of iterations = 2.0
total cpu time spent up to now is 27.00 secs
total energy = -25.40065210 Ry
Harris-Foulkes estimate = -25.39346927 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.00E-09, avg # of iterations = 2.3
total cpu time spent up to now is 27.30 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1671 ( 531 PWs) bands (ev):
-4.8389 8.1743 10.8129 10.8129 13.5380 17.1975 17.1975 18.1858
18.8925
k =-0.1562-0.2706 0.2784 ( 522 PWs) bands (ev):
-3.3695 3.8003 8.3952 12.5215 12.5323 13.8521 15.6402 19.2157
19.9564
k = 0.3125 0.5412-0.0557 ( 520 PWs) bands (ev):
-1.1799 0.3168 9.2348 9.8937 11.3294 14.5247 16.6578 17.3392
22.3671
k = 0.1562 0.2706 0.0557 ( 525 PWs) bands (ev):
-4.1145 5.9000 9.4740 10.2809 12.4414 16.3039 17.4776 17.9219
18.7580
k =-0.3125 0.0000 0.3898 ( 519 PWs) bands (ev):
-2.6479 4.4423 7.7363 8.1599 8.9581 15.8661 19.0734 19.9576
20.4044
k = 0.1562 0.8118 0.0557 ( 510 PWs) bands (ev):
0.0315 1.5122 4.8699 6.2917 11.7043 16.1474 18.1223 21.7844
22.7831
k = 0.0000 0.5412 0.1671 ( 521 PWs) bands (ev):
-1.9237 2.2764 6.9818 8.4819 12.3560 14.7547 18.4931 19.3955
20.3620
k = 0.6249 0.0000-0.2784 ( 510 PWs) bands (ev):
-0.7372 3.6301 4.1580 7.4501 8.2683 15.1683 20.4181 21.4333
24.2159
k = 0.4687-0.2706-0.1671 ( 521 PWs) bands (ev):
-1.9237 2.2764 6.9818 8.4819 12.3560 14.7547 18.4931 19.3955
20.3620
k = 0.3125 0.0000-0.0557 ( 525 PWs) bands (ev):
-4.1145 5.9000 9.4740 10.2809 12.4414 16.3039 17.4776 17.9219
18.7580
k = 0.3125 0.0000 0.2784 ( 522 PWs) bands (ev):
-3.3695 3.8003 8.3952 12.5215 12.5323 13.8521 15.6402 19.2157
19.9564
k = 0.1562-0.2706 0.3898 ( 519 PWs) bands (ev):
-2.6479 4.4423 7.7363 8.1599 8.9581 15.8661 19.0734 19.9576
20.4044
k = 0.6249 0.5412 0.0557 ( 510 PWs) bands (ev):
0.0315 1.5122 4.8699 6.2917 11.7043 16.1474 18.1223 21.7844
22.7832
k = 0.4687 0.2706 0.1671 ( 521 PWs) bands (ev):
-1.9237 2.2764 6.9818 8.4819 12.3560 14.7547 18.4931 19.3955
20.3619
k = 0.0000 0.0000 0.5012 ( 522 PWs) bands (ev):
-2.6047 1.8850 11.1464 11.1464 13.1861 13.1861 14.2835 15.6313
23.2965
k = 0.4687 0.8118 0.1671 ( 520 PWs) bands (ev):
-0.4045 0.8194 5.5932 9.1593 10.6908 15.7910 18.3822 20.9587
21.9699
k = 0.3125 0.5412 0.2784 ( 510 PWs) bands (ev):
-0.7372 3.6301 4.1580 7.4502 8.2683 15.1683 20.4181 21.4333
24.2159
k = 0.9374 0.0000-0.1671 ( 520 PWs) bands (ev):
-0.4045 0.8194 5.5932 9.1593 10.6908 15.7910 18.3822 20.9587
21.9699
k = 0.7812-0.2706-0.0557 ( 510 PWs) bands (ev):
0.0315 1.5122 4.8699 6.2917 11.7043 16.1474 18.1223 21.7844
22.7832
k = 0.6249 0.0000 0.0557 ( 520 PWs) bands (ev):
-1.1799 0.3168 9.2348 9.8937 11.3294 14.5247 16.6578 17.3392
22.3671
the Fermi energy is 13.2434 ev
! total energy = -25.40065233 Ry
Harris-Foulkes estimate = -25.40065235 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000175 0.00000000 0.00004875
atom 2 type 1 force = 0.00000175 0.00000000 -0.00004875
Total force = 0.000069 Total SCF correction = 0.000001
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 503.47
0.00343359 0.00000000 0.00000000 505.10 0.00 0.00
0.00000000 0.00343358 0.00000000 0.00 505.10 0.00
0.00000000 0.00000000 0.00340035 0.00 0.00 500.21
Entering Dynamics; it = 14 time = 0.09438 pico-seconds
new lattice vectors (alat unit) :
0.534175757 0.000000000 0.748343179
-0.267087891 0.462609943 0.748343094
-0.267087891 -0.462609943 0.748343094
new unit-cell volume = 191.1339 (a.u.)^3
new positions in cryst coord
As 0.249991642 0.249990359 0.249990359
As -0.249991642 -0.249990359 -0.249990359
new positions in cart coord (alat unit)
As 0.000000679 0.000000000 0.561236657
As -0.000000679 0.000000000 -0.561236657
Ekin = 0.00005094 Ry T = 1322.9 K Etot = -24.75293256
new unit-cell volume = 191.13390 a.u.^3 ( 28.32312 Ang^3 )
CELL_PARAMETERS (alat)
0.534175757 0.000000000 0.748343179
-0.267087891 0.462609943 0.748343094
-0.267087891 -0.462609943 0.748343094
ATOMIC_POSITIONS (crystal)
As 0.249991642 0.249990359 0.249990359
As -0.249991642 -0.249990359 -0.249990359
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.1670357), wk = 0.0625000
k( 2) = ( -0.1560036 -0.2702060 0.2783928), wk = 0.1250000
k( 3) = ( 0.3120072 0.5404121 -0.0556786), wk = 0.1250000
k( 4) = ( 0.1560036 0.2702060 0.0556786), wk = 0.1250000
k( 5) = ( -0.3120072 0.0000000 0.3897499), wk = 0.0625000
k( 6) = ( 0.1560036 0.8106181 0.0556786), wk = 0.1250000
k( 7) = ( 0.0000000 0.5404121 0.1670357), wk = 0.1250000
k( 8) = ( 0.6240144 0.0000000 -0.2783928), wk = 0.0625000
k( 9) = ( 0.4680108 -0.2702060 -0.1670357), wk = 0.1250000
k( 10) = ( 0.3120072 0.0000000 -0.0556786), wk = 0.0625000
k( 11) = ( 0.3120071 0.0000000 0.2783928), wk = 0.0625000
k( 12) = ( 0.1560035 -0.2702060 0.3897499), wk = 0.1250000
k( 13) = ( 0.6240143 0.5404121 0.0556786), wk = 0.1250000
k( 14) = ( 0.4680107 0.2702060 0.1670357), wk = 0.1250000
k( 15) = ( -0.0000001 0.0000000 0.5011070), wk = 0.0625000
k( 16) = ( 0.4680107 0.8106181 0.1670357), wk = 0.1250000
k( 17) = ( 0.3120071 0.5404121 0.2783928), wk = 0.1250000
k( 18) = ( 0.9360215 0.0000000 -0.1670357), wk = 0.0625000
k( 19) = ( 0.7800179 -0.2702060 -0.0556786), wk = 0.1250000
k( 20) = ( 0.6240143 0.0000000 0.0556786), wk = 0.0625000
extrapolated charge 10.03051, renormalised to 10.00000
total cpu time spent up to now is 27.58 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.4
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.47E-09, avg # of iterations = 1.9
total cpu time spent up to now is 28.13 secs
total energy = -25.40264249 Ry
Harris-Foulkes estimate = -25.42615612 Ry
estimated scf accuracy < 0.00000089 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.90E-09, avg # of iterations = 3.0
total cpu time spent up to now is 28.48 secs
total energy = -25.40263545 Ry
Harris-Foulkes estimate = -25.40263561 Ry
estimated scf accuracy < 0.00000048 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.78E-09, avg # of iterations = 1.0
total cpu time spent up to now is 28.72 secs
total energy = -25.40263539 Ry
Harris-Foulkes estimate = -25.40263545 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.25E-09, avg # of iterations = 2.0
total cpu time spent up to now is 28.99 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1670 ( 531 PWs) bands (ev):
-4.8575 8.1328 10.7541 10.7541 13.4523 17.1341 17.1341 18.1072
18.8524
k =-0.1560-0.2702 0.2784 ( 522 PWs) bands (ev):
-3.3915 3.7530 8.3679 12.4693 12.4742 13.7887 15.5620 19.1568
19.8838
k = 0.3120 0.5404-0.0557 ( 520 PWs) bands (ev):
-1.2111 0.2836 9.2030 9.8455 11.2733 14.4711 16.5903 17.2904
22.3304
k = 0.1560 0.2702 0.0557 ( 525 PWs) bands (ev):
-4.1360 5.8448 9.4227 10.2380 12.3947 16.2372 17.4410 17.8636
18.6880
k =-0.3120 0.0000 0.3897 ( 519 PWs) bands (ev):
-2.6709 4.4032 7.6937 8.1106 8.9090 15.8232 18.9980 19.8709
20.3056
k = 0.1560 0.8106 0.0557 ( 510 PWs) bands (ev):
-0.0017 1.4706 4.8378 6.2647 11.6527 16.0771 18.0633 21.7149
22.7332
k = 0.0000 0.5404 0.1670 ( 521 PWs) bands (ev):
-1.9520 2.2329 6.9460 8.4438 12.3113 14.7074 18.4330 19.3191
20.2834
k = 0.6240 0.0000-0.2784 ( 510 PWs) bands (ev):
-0.7708 3.5861 4.1327 7.4043 8.2251 15.1336 20.3493 21.3517
24.1308
k = 0.4680-0.2702-0.1670 ( 521 PWs) bands (ev):
-1.9520 2.2329 6.9460 8.4438 12.3113 14.7074 18.4330 19.3191
20.2834
k = 0.3120 0.0000-0.0557 ( 525 PWs) bands (ev):
-4.1360 5.8448 9.4227 10.2380 12.3947 16.2372 17.4410 17.8636
18.6880
k = 0.3120 0.0000 0.2784 ( 522 PWs) bands (ev):
-3.3915 3.7530 8.3679 12.4693 12.4742 13.7887 15.5620 19.1568
19.8838
k = 0.1560-0.2702 0.3897 ( 519 PWs) bands (ev):
-2.6709 4.4032 7.6937 8.1106 8.9090 15.8232 18.9980 19.8709
20.3056
k = 0.6240 0.5404 0.0557 ( 510 PWs) bands (ev):
-0.0017 1.4706 4.8378 6.2647 11.6527 16.0771 18.0633 21.7149
22.7332
k = 0.4680 0.2702 0.1670 ( 521 PWs) bands (ev):
-1.9520 2.2329 6.9460 8.4438 12.3113 14.7074 18.4330 19.3191
20.2834
k = 0.0000 0.0000 0.5011 ( 522 PWs) bands (ev):
-2.6247 1.8597 11.0875 11.0875 13.1259 13.1259 14.1989 15.5485
23.2276
k = 0.4680 0.8106 0.1670 ( 520 PWs) bands (ev):
-0.4298 0.7892 5.5566 9.1096 10.6298 15.7215 18.2887 20.8955
21.8954
k = 0.3120 0.5404 0.2784 ( 510 PWs) bands (ev):
-0.7708 3.5861 4.1327 7.4043 8.2251 15.1336 20.3493 21.3517
24.1308
k = 0.9360 0.0000-0.1670 ( 520 PWs) bands (ev):
-0.4298 0.7892 5.5567 9.1096 10.6297 15.7215 18.2887 20.8955
21.8954
k = 0.7800-0.2702-0.0557 ( 510 PWs) bands (ev):
-0.0017 1.4706 4.8378 6.2647 11.6527 16.0771 18.0633 21.7149
22.7332
k = 0.6240 0.0000 0.0557 ( 520 PWs) bands (ev):
-1.2111 0.2836 9.2030 9.8455 11.2733 14.4711 16.5903 17.2904
22.3304
the Fermi energy is 13.1832 ev
! total energy = -25.40263541 Ry
Harris-Foulkes estimate = -25.40263541 Ry
estimated scf accuracy < 2.1E-09 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000142 0.00000000 0.00003969
atom 2 type 1 force = 0.00000142 0.00000000 -0.00003969
Total force = 0.000056 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 494.62
0.00336823 0.00000000 0.00000000 495.48 0.00 0.00
0.00000000 0.00336822 0.00000000 0.00 495.48 0.00
0.00000000 0.00000000 0.00335066 0.00 0.00 492.90
Entering Dynamics; it = 15 time = 0.10164 pico-seconds
new lattice vectors (alat unit) :
0.533810167 0.000000000 0.747680731
-0.266905270 0.462293413 0.747680690
-0.266905270 -0.462293413 0.747680690
new unit-cell volume = 190.7035 (a.u.)^3
new positions in cryst coord
As 0.249994083 0.249993203 0.249993203
As -0.249994083 -0.249993203 -0.249993203
new positions in cart coord (alat unit)
As 0.000000377 0.000000000 0.560745940
As -0.000000377 0.000000000 -0.560745940
Ekin = 0.00002048 Ry T = 1228.5 K Etot = -24.75296390
new unit-cell volume = 190.70348 a.u.^3 ( 28.25934 Ang^3 )
CELL_PARAMETERS (alat)
0.533810167 0.000000000 0.747680731
-0.266905270 0.462293413 0.747680690
-0.266905270 -0.462293413 0.747680690
ATOMIC_POSITIONS (crystal)
As 0.249994083 0.249993203 0.249993203
As -0.249994083 -0.249993203 -0.249993203
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.1671837), wk = 0.0625000
k( 2) = ( -0.1561104 -0.2703910 0.2786394), wk = 0.1250000
k( 3) = ( 0.3122208 0.5407821 -0.0557278), wk = 0.1250000
k( 4) = ( 0.1561104 0.2703910 0.0557279), wk = 0.1250000
k( 5) = ( -0.3122208 0.0000000 0.3900952), wk = 0.0625000
k( 6) = ( 0.1561104 0.8111731 0.0557279), wk = 0.1250000
k( 7) = ( 0.0000000 0.5407821 0.1671837), wk = 0.1250000
k( 8) = ( 0.6244416 0.0000000 -0.2786393), wk = 0.0625000
k( 9) = ( 0.4683312 -0.2703910 -0.1671836), wk = 0.1250000
k( 10) = ( 0.3122208 0.0000000 -0.0557278), wk = 0.0625000
k( 11) = ( 0.3122208 0.0000000 0.2786395), wk = 0.0625000
k( 12) = ( 0.1561104 -0.2703910 0.3900952), wk = 0.1250000
k( 13) = ( 0.6244416 0.5407821 0.0557280), wk = 0.1250000
k( 14) = ( 0.4683312 0.2703910 0.1671837), wk = 0.1250000
k( 15) = ( 0.0000000 0.0000000 0.5015510), wk = 0.0625000
k( 16) = ( 0.4683312 0.8111731 0.1671837), wk = 0.1250000
k( 17) = ( 0.3122208 0.5407821 0.2786395), wk = 0.1250000
k( 18) = ( 0.9366624 0.0000000 -0.1671835), wk = 0.0625000
k( 19) = ( 0.7805520 -0.2703910 -0.0557278), wk = 0.1250000
k( 20) = ( 0.6244416 0.0000000 0.0557280), wk = 0.0625000
extrapolated charge 9.97743, renormalised to 10.00000
total cpu time spent up to now is 29.27 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.55E-09, avg # of iterations = 2.1
total cpu time spent up to now is 29.82 secs
total energy = -25.40117762 Ry
Harris-Foulkes estimate = -25.38377767 Ry
estimated scf accuracy < 0.00000062 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.18E-09, avg # of iterations = 3.0
total cpu time spent up to now is 30.16 secs
total energy = -25.40118784 Ry
Harris-Foulkes estimate = -25.40118793 Ry
estimated scf accuracy < 0.00000025 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.50E-09, avg # of iterations = 1.0
total cpu time spent up to now is 30.39 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1672 ( 531 PWs) bands (ev):
-4.8431 8.1774 10.7891 10.7891 13.5115 17.1797 17.1797 18.1576
18.8928
k =-0.1561-0.2704 0.2786 ( 522 PWs) bands (ev):
-3.3747 3.7848 8.3999 12.5055 12.5129 13.8302 15.6171 19.2115
19.9248
k = 0.3122 0.5408-0.0557 ( 520 PWs) bands (ev):
-1.1906 0.3075 9.2367 9.8770 11.3115 14.5127 16.6416 17.3447
22.3826
k = 0.1561 0.2704 0.0557 ( 525 PWs) bands (ev):
-4.1206 5.8820 9.4539 10.2768 12.4330 16.2953 17.4811 17.9120
18.7408
k =-0.3122 0.0000 0.3901 ( 519 PWs) bands (ev):
-2.6522 4.4404 7.7224 8.1382 8.9438 15.8546 19.0472 19.9247
20.3674
k = 0.1561 0.8112 0.0557 ( 510 PWs) bands (ev):
0.0239 1.4983 4.8594 6.2910 11.6940 16.1242 18.0986 21.7756
22.7824
k = 0.0000 0.5408 0.1672 ( 521 PWs) bands (ev):
-1.9326 2.2619 6.9727 8.4748 12.3544 14.7529 18.4778 19.3700
20.3384
k = 0.6244 0.0000-0.2786 ( 510 PWs) bands (ev):
-0.7469 3.6208 4.1536 7.4304 8.2594 15.1650 20.4048 21.4123
24.2004
k = 0.4683-0.2704-0.1672 ( 521 PWs) bands (ev):
-1.9326 2.2619 6.9727 8.4748 12.3544 14.7529 18.4778 19.3700
20.3384
k = 0.3122 0.0000-0.0557 ( 525 PWs) bands (ev):
-4.1206 5.8820 9.4539 10.2768 12.4330 16.2953 17.4811 17.9120
18.7408
k = 0.3122 0.0000 0.2786 ( 522 PWs) bands (ev):
-3.3747 3.7848 8.3999 12.5055 12.5129 13.8302 15.6171 19.2115
19.9248
k = 0.1561-0.2704 0.3901 ( 519 PWs) bands (ev):
-2.6522 4.4404 7.7224 8.1382 8.9438 15.8546 19.0472 19.9247
20.3674
k = 0.6244 0.5408 0.0557 ( 510 PWs) bands (ev):
0.0239 1.4983 4.8594 6.2910 11.6940 16.1242 18.0986 21.7756
22.7824
k = 0.4683 0.2704 0.1672 ( 521 PWs) bands (ev):
-1.9326 2.2619 6.9727 8.4748 12.3544 14.7529 18.4778 19.3700
20.3384
k = 0.0000 0.0000 0.5016 ( 522 PWs) bands (ev):
-2.6059 1.8886 11.1210 11.1210 13.1625 13.1625 14.2464 15.5956
23.2840
k = 0.4683 0.8112 0.1672 ( 520 PWs) bands (ev):
-0.4062 0.8170 5.5793 9.1388 10.6667 15.7654 18.3431 20.9437
21.9510
k = 0.3122 0.5408 0.2786 ( 510 PWs) bands (ev):
-0.7469 3.6208 4.1536 7.4304 8.2594 15.1650 20.4048 21.4123
24.2004
k = 0.9367 0.0000-0.1672 ( 520 PWs) bands (ev):
-0.4062 0.8170 5.5793 9.1388 10.6667 15.7654 18.3431 20.9437
21.9510
k = 0.7806-0.2704-0.0557 ( 510 PWs) bands (ev):
0.0239 1.4983 4.8594 6.2910 11.6939 16.1242 18.0986 21.7756
22.7824
k = 0.6244 0.0000 0.0557 ( 520 PWs) bands (ev):
-1.1906 0.3075 9.2367 9.8770 11.3115 14.5127 16.6415 17.3447
22.3826
the Fermi energy is 13.4542 ev
! total energy = -25.40118781 Ry
Harris-Foulkes estimate = -25.40118784 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000099 0.00000000 0.00002838
atom 2 type 1 force = 0.00000099 0.00000000 -0.00002838
Total force = 0.000040 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 501.13
0.00341114 0.00000000 0.00000000 501.80 0.00 0.00
0.00000000 0.00341113 0.00000000 0.00 501.80 0.00
0.00000000 0.00000000 0.00339751 0.00 0.00 499.79
Entering Dynamics; it = 16 time = 0.10890 pico-seconds
new lattice vectors (alat unit) :
0.533931329 0.000000000 0.746998923
-0.266965856 0.462398304 0.746998928
-0.266965856 -0.462398304 0.746998928
new unit-cell volume = 190.6161 (a.u.)^3
new positions in cryst coord
As 0.249997076 0.249996674 0.249996674
As -0.249997076 -0.249996674 -0.249996674
new positions in cart coord (alat unit)
As 0.000000119 0.000000000 0.560242042
As -0.000000119 0.000000000 -0.560242042
Ekin = 0.00000567 Ry T = 1146.6 K Etot = -24.75299408
new unit-cell volume = 190.61607 a.u.^3 ( 28.24639 Ang^3 )
CELL_PARAMETERS (alat)
0.533931329 0.000000000 0.746998923
-0.266965856 0.462398304 0.746998928
-0.266965856 -0.462398304 0.746998928
ATOMIC_POSITIONS (crystal)
As 0.249997076 0.249996674 0.249996674
As -0.249997076 -0.249996674 -0.249996674
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.1673363), wk = 0.0625000
k( 2) = ( -0.1560750 -0.2703297 0.2788937), wk = 0.1250000
k( 3) = ( 0.3121499 0.5406594 -0.0557787), wk = 0.1250000
k( 4) = ( 0.1560750 0.2703297 0.0557788), wk = 0.1250000
k( 5) = ( -0.3121499 0.0000000 0.3904512), wk = 0.0625000
k( 6) = ( 0.1560750 0.8109891 0.0557788), wk = 0.1250000
k( 7) = ( 0.0000000 0.5406594 0.1673363), wk = 0.1250000
k( 8) = ( 0.6242999 0.0000000 -0.2788936), wk = 0.0625000
k( 9) = ( 0.4682249 -0.2703297 -0.1673362), wk = 0.1250000
k( 10) = ( 0.3121499 0.0000000 -0.0557787), wk = 0.0625000
k( 11) = ( 0.3121499 0.0000000 0.2788938), wk = 0.0625000
k( 12) = ( 0.1560750 -0.2703297 0.3904513), wk = 0.1250000
k( 13) = ( 0.6242999 0.5406594 0.0557789), wk = 0.1250000
k( 14) = ( 0.4682249 0.2703297 0.1673363), wk = 0.1250000
k( 15) = ( 0.0000000 0.0000000 0.5020088), wk = 0.0625000
k( 16) = ( 0.4682249 0.8109891 0.1673363), wk = 0.1250000
k( 17) = ( 0.3121499 0.5406594 0.2788938), wk = 0.1250000
k( 18) = ( 0.9364498 0.0000000 -0.1673361), wk = 0.0625000
k( 19) = ( 0.7803748 -0.2703297 -0.0557786), wk = 0.1250000
k( 20) = ( 0.6242999 0.0000000 0.0557789), wk = 0.0625000
extrapolated charge 9.99541, renormalised to 10.00000
total cpu time spent up to now is 30.67 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.9
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.35E-10, avg # of iterations = 3.5
total cpu time spent up to now is 31.27 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8393 8.1988 10.7885 10.7885 13.5194 17.1882 17.1882 18.1614
18.9130
k =-0.1561-0.2703 0.2789 ( 522 PWs) bands (ev):
-3.3703 3.7885 8.4179 12.5112 12.5170 13.8344 15.6261 19.2332
19.9235
k = 0.3121 0.5407-0.0558 ( 520 PWs) bands (ev):
-1.1885 0.3120 9.2535 9.8802 11.3170 14.5231 16.6540 17.3729
22.4177
k = 0.1561 0.2703 0.0558 ( 525 PWs) bands (ev):
-4.1176 5.8861 9.4545 10.2912 12.4449 16.3149 17.5034 17.9271
18.7530
k =-0.3121 0.0000 0.3905 ( 519 PWs) bands (ev):
-2.6465 4.4552 7.7265 8.1363 8.9499 15.8633 19.0514 19.9265
20.3692
k = 0.1561 0.8110 0.0558 ( 510 PWs) bands (ev):
0.0302 1.5013 4.8629 6.3031 11.7054 16.1293 18.1004 21.7962
22.8054
k = 0.0000 0.5407 0.1673 ( 521 PWs) bands (ev):
-1.9298 2.2651 6.9792 8.4844 12.3724 14.7721 18.4885 19.3761
20.3470
k = 0.6243 0.0000-0.2789 ( 510 PWs) bands (ev):
-0.7429 3.6297 4.1610 7.4293 8.2689 15.1791 20.4200 21.4246
24.2196
k = 0.4682-0.2703-0.1673 ( 521 PWs) bands (ev):
-1.9298 2.2651 6.9792 8.4844 12.3724 14.7721 18.4885 19.3761
20.3470
k = 0.3121 0.0000-0.0558 ( 525 PWs) bands (ev):
-4.1176 5.8861 9.4545 10.2912 12.4449 16.3149 17.5034 17.9271
18.7530
k = 0.3121 0.0000 0.2789 ( 522 PWs) bands (ev):
-3.3703 3.7885 8.4179 12.5112 12.5170 13.8344 15.6261 19.2332
19.9235
k = 0.1561-0.2703 0.3905 ( 519 PWs) bands (ev):
-2.6465 4.4552 7.7265 8.1363 8.9499 15.8633 19.0514 19.9265
20.3692
k = 0.6243 0.5407 0.0558 ( 510 PWs) bands (ev):
0.0302 1.5013 4.8629 6.3031 11.7054 16.1293 18.1004 21.7962
22.8054
k = 0.4682 0.2703 0.1673 ( 521 PWs) bands (ev):
-1.9298 2.2651 6.9792 8.4844 12.3723 14.7721 18.4885 19.3761
20.3470
k = 0.0000 0.0000 0.5020 ( 522 PWs) bands (ev):
-2.5981 1.9038 11.1191 11.1191 13.1633 13.1633 14.2433 15.5933
23.3017
k = 0.4682 0.8110 0.1673 ( 520 PWs) bands (ev):
-0.3968 0.8276 5.5810 9.1386 10.6674 15.7674 18.3410 20.9556
21.9637
k = 0.3121 0.5407 0.2789 ( 510 PWs) bands (ev):
-0.7429 3.6297 4.1610 7.4293 8.2689 15.1791 20.4200 21.4246
24.2197
k = 0.9364 0.0000-0.1673 ( 520 PWs) bands (ev):
-0.3968 0.8276 5.5810 9.1386 10.6674 15.7674 18.3410 20.9556
21.9637
k = 0.7804-0.2703-0.0558 ( 510 PWs) bands (ev):
0.0302 1.5013 4.8629 6.3031 11.7054 16.1293 18.1004 21.7962
22.8054
k = 0.6243 0.0000 0.0558 ( 520 PWs) bands (ev):
-1.1885 0.3120 9.2535 9.8802 11.3170 14.5231 16.6540 17.3729
22.4177
the Fermi energy is 13.4622 ev
! total energy = -25.40089037 Ry
Harris-Foulkes estimate = -25.39735345 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 = -0.00000045 0.00000000 0.00001406
atom 2 type 1 force = 0.00000045 0.00000000 -0.00001406
Total force = 0.000020 Total SCF correction = 0.000002
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 503.28
0.00342092 0.00000000 0.00000000 503.23 0.00 0.00
0.00000000 0.00342091 0.00000000 0.00 503.23 0.00
0.00000000 0.00000000 0.00342188 0.00 0.00 503.38
Entering Dynamics; it = 17 time = 0.11616 pico-seconds
new lattice vectors (alat unit) :
0.534270233 0.000000000 0.747641636
-0.267135288 0.462691732 0.747641602
-0.267135288 -0.462691732 0.747641602
new unit-cell volume = 191.0223 (a.u.)^3
new positions in cryst coord
As 0.249997168 0.249996778 0.249996778
As -0.249997168 -0.249996778 -0.249996778
new positions in cart coord (alat unit)
As 0.000000122 0.000000000 0.560724276
As -0.000000122 0.000000000 -0.560724276
Ekin = 0.00000476 Ry T = 1074.9 K Etot = -24.75299464
new unit-cell volume = 191.02230 a.u.^3 ( 28.30658 Ang^3 )
CELL_PARAMETERS (alat)
0.534270233 0.000000000 0.747641636
-0.267135288 0.462691732 0.747641602
-0.267135288 -0.462691732 0.747641602
ATOMIC_POSITIONS (crystal)
As 0.249997168 0.249996778 0.249996778
As -0.249997168 -0.249996778 -0.249996778
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.1671924), wk = 0.0625000
k( 2) = ( -0.1559760 -0.2701583 0.2786540), wk = 0.1250000
k( 3) = ( 0.3119519 0.5403165 -0.0557308), wk = 0.1250000
k( 4) = ( 0.1559760 0.2701583 0.0557308), wk = 0.1250000
k( 5) = ( -0.3119519 0.0000000 0.3901156), wk = 0.0625000
k( 6) = ( 0.1559760 0.8104748 0.0557308), wk = 0.1250000
k( 7) = ( 0.0000000 0.5403165 0.1671924), wk = 0.1250000
k( 8) = ( 0.6239039 0.0000000 -0.2786539), wk = 0.0625000
k( 9) = ( 0.4679279 -0.2701583 -0.1671923), wk = 0.1250000
k( 10) = ( 0.3119519 0.0000000 -0.0557308), wk = 0.0625000
k( 11) = ( 0.3119519 0.0000000 0.2786541), wk = 0.0625000
k( 12) = ( 0.1559759 -0.2701583 0.3901156), wk = 0.1250000
k( 13) = ( 0.6239039 0.5403165 0.0557309), wk = 0.1250000
k( 14) = ( 0.4679279 0.2701583 0.1671925), wk = 0.1250000
k( 15) = ( 0.0000000 0.0000000 0.5015772), wk = 0.0625000
k( 16) = ( 0.4679279 0.8104748 0.1671925), wk = 0.1250000
k( 17) = ( 0.3119519 0.5403165 0.2786541), wk = 0.1250000
k( 18) = ( 0.9358558 0.0000000 -0.1671923), wk = 0.0625000
k( 19) = ( 0.7798798 -0.2701583 -0.0557307), wk = 0.1250000
k( 20) = ( 0.6239039 0.0000000 0.0557309), wk = 0.0625000
extrapolated charge 10.02127, renormalised to 10.00000
total cpu time spent up to now is 31.56 secs
per-process dynamical memory: 4.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.71E-09, avg # of iterations = 2.0
total cpu time spent up to now is 32.10 secs
total energy = -25.40226890 Ry
Harris-Foulkes estimate = -25.41866017 Ry
estimated scf accuracy < 0.00000081 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.06E-09, avg # of iterations = 3.0
total cpu time spent up to now is 32.43 secs
total energy = -25.40227002 Ry
Harris-Foulkes estimate = -25.40227010 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.03E-09, avg # of iterations = 1.0
total cpu time spent up to now is 32.66 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1672 ( 531 PWs) bands (ev):
-4.8537 8.1558 10.7552 10.7552 13.4634 17.1443 17.1443 18.1131
18.8724
k =-0.1560-0.2702 0.2787 ( 522 PWs) bands (ev):
-3.3871 3.7579 8.3862 12.4762 12.4800 13.7943 15.5734 19.1803
19.8833
k = 0.3120 0.5403-0.0557 ( 520 PWs) bands (ev):
-1.2086 0.2887 9.2203 9.8497 11.2800 14.4831 16.6044 17.3201
22.3660
k = 0.1560 0.2702 0.0557 ( 525 PWs) bands (ev):
-4.1330 5.8506 9.4244 10.2537 12.4076 16.2593 17.4629 17.8804
18.7023
k =-0.3120 0.0000 0.3901 ( 519 PWs) bands (ev):
-2.6650 4.4194 7.6984 8.1096 8.9163 15.8313 19.0045 19.8753
20.3110
k = 0.1560 0.8105 0.0557 ( 510 PWs) bands (ev):
0.0053 1.4746 4.8413 6.2768 11.6656 16.0845 18.0652 21.7381
22.7567
k = 0.0000 0.5403 0.1672 ( 521 PWs) bands (ev):
-1.9488 2.2371 6.9528 8.4540 12.3307 14.7280 18.4448 19.3270
20.2945
k = 0.6239 0.0000-0.2787 ( 510 PWs) bands (ev):
-0.7660 3.5963 4.1398 7.4039 8.2356 15.1470 20.3671 21.3669
24.1537
k = 0.4679-0.2702-0.1672 ( 521 PWs) bands (ev):
-1.9488 2.2371 6.9528 8.4540 12.3307 14.7280 18.4448 19.3270
20.2945
k = 0.3120 0.0000-0.0557 ( 525 PWs) bands (ev):
-4.1330 5.8506 9.4244 10.2537 12.4076 16.2593 17.4629 17.8804
18.7023
k = 0.3120 0.0000 0.2787 ( 522 PWs) bands (ev):
-3.3871 3.7579 8.3862 12.4762 12.4800 13.7943 15.5734 19.1803
19.8833
k = 0.1560-0.2702 0.3901 ( 519 PWs) bands (ev):
-2.6650 4.4194 7.6984 8.1096 8.9163 15.8313 19.0045 19.8753
20.3110
k = 0.6239 0.5403 0.0557 ( 510 PWs) bands (ev):
0.0053 1.4746 4.8413 6.2768 11.6656 16.0845 18.0652 21.7381
22.7567
k = 0.4679 0.2702 0.1672 ( 521 PWs) bands (ev):
-1.9488 2.2371 6.9528 8.4540 12.3307 14.7280 18.4448 19.3270
20.2945
k = 0.0000 0.0000 0.5016 ( 522 PWs) bands (ev):
-2.6168 1.8755 11.0869 11.0869 13.1281 13.1281 14.1978 15.5480
23.2468
k = 0.4679 0.8105 0.1672 ( 520 PWs) bands (ev):
-0.4199 0.8006 5.5585 9.1102 10.6318 15.7257 18.2894 20.9086
21.9103
k = 0.3120 0.5403 0.2787 ( 510 PWs) bands (ev):
-0.7660 3.5963 4.1398 7.4039 8.2356 15.1470 20.3671 21.3669
24.1537
k = 0.9359 0.0000-0.1672 ( 520 PWs) bands (ev):
-0.4199 0.8006 5.5585 9.1102 10.6318 15.7257 18.2894 20.9086
21.9103
k = 0.7799-0.2702-0.0557 ( 510 PWs) bands (ev):
0.0053 1.4746 4.8413 6.2768 11.6656 16.0845 18.0652 21.7381
22.7567
k = 0.6239 0.0000 0.0557 ( 520 PWs) bands (ev):
-1.2086 0.2887 9.2203 9.8497 11.2800 14.4831 16.6044 17.3201
22.3660
the Fermi energy is 13.4061 ev
! total energy = -25.40227000 Ry
Harris-Foulkes estimate = -25.40227003 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000043 0.00000000 0.00001339
atom 2 type 1 force = 0.00000043 0.00000000 -0.00001339
Total force = 0.000019 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 496.59
0.00337679 0.00000000 0.00000000 496.74 0.00 0.00
0.00000000 0.00337679 0.00000000 0.00 496.74 0.00
0.00000000 0.00000000 0.00337375 0.00 0.00 496.30
Entering Dynamics; it = 18 time = 0.12342 pico-seconds
new lattice vectors (alat unit) :
0.534100522 0.000000000 0.747294857
-0.267050424 0.462544774 0.747294806
-0.267050424 -0.462544774 0.747294806
new unit-cell volume = 190.8124 (a.u.)^3
new positions in cryst coord
As 0.249997293 0.249996922 0.249996922
As -0.249997293 -0.249996922 -0.249996922
new positions in cart coord (alat unit)
As 0.000000117 0.000000000 0.560464493
As -0.000000117 0.000000000 -0.560464493
Ekin = 0.00000344 Ry T = 1011.7 K Etot = -24.75299485
new unit-cell volume = 190.81242 a.u.^3 ( 28.27548 Ang^3 )
CELL_PARAMETERS (alat)
0.534100522 0.000000000 0.747294857
-0.267050424 0.462544774 0.747294806
-0.267050424 -0.462544774 0.747294806
ATOMIC_POSITIONS (crystal)
As 0.249997293 0.249996922 0.249996922
As -0.249997293 -0.249996922 -0.249996922
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.1672700), wk = 0.0625000
k( 2) = ( -0.1560255 -0.2702441 0.2787833), wk = 0.1250000
k( 3) = ( 0.3120511 0.5404882 -0.0557566), wk = 0.1250000
k( 4) = ( 0.1560255 0.2702441 0.0557567), wk = 0.1250000
k( 5) = ( -0.3120511 0.0000000 0.3902966), wk = 0.0625000
k( 6) = ( 0.1560255 0.8107323 0.0557567), wk = 0.1250000
k( 7) = ( 0.0000000 0.5404882 0.1672700), wk = 0.1250000
k( 8) = ( 0.6241021 0.0000000 -0.2787832), wk = 0.0625000
k( 9) = ( 0.4680766 -0.2702441 -0.1672699), wk = 0.1250000
k( 10) = ( 0.3120511 0.0000000 -0.0557566), wk = 0.0625000
k( 11) = ( 0.3120510 0.0000000 0.2787834), wk = 0.0625000
k( 12) = ( 0.1560255 -0.2702441 0.3902967), wk = 0.1250000
k( 13) = ( 0.6241021 0.5404882 0.0557568), wk = 0.1250000
k( 14) = ( 0.4680766 0.2702441 0.1672701), wk = 0.1250000
k( 15) = ( 0.0000000 0.0000000 0.5018100), wk = 0.0625000
k( 16) = ( 0.4680766 0.8107323 0.1672701), wk = 0.1250000
k( 17) = ( 0.3120510 0.5404882 0.2787834), wk = 0.1250000
k( 18) = ( 0.9361532 0.0000000 -0.1672699), wk = 0.0625000
k( 19) = ( 0.7801276 -0.2702441 -0.0557566), wk = 0.1250000
k( 20) = ( 0.6241021 0.0000000 0.0557568), wk = 0.0625000
extrapolated charge 9.98900, renormalised to 10.00000
total cpu time spent up to now is 32.95 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.52E-09, avg # of iterations = 3.0
total cpu time spent up to now is 33.53 secs
total energy = -25.40155918 Ry
Harris-Foulkes estimate = -25.39308044 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.05E-09, avg # of iterations = 3.0
total cpu time spent up to now is 33.87 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8462 8.1788 10.7725 10.7725 13.4928 17.1670 17.1670 18.1379
18.8925
k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev):
-3.3784 3.7739 8.4028 12.4942 12.4993 13.8147 15.6007 19.2080
19.9029
k = 0.3121 0.5405-0.0558 ( 520 PWs) bands (ev):
-1.1981 0.3009 9.2375 9.8653 11.2989 14.5040 16.6299 17.3478
22.3926
k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev):
-4.1250 5.8692 9.4399 10.2734 12.4268 16.2886 17.4831 17.9048
18.7286
k =-0.3121 0.0000 0.3903 ( 519 PWs) bands (ev):
-2.6553 4.4385 7.7126 8.1232 8.9337 15.8465 19.0288 19.9017
20.3414
k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev):
0.0185 1.4886 4.8520 6.2903 11.6864 16.1078 18.0821 21.7687
22.7814
k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev):
-1.9390 2.2518 6.9662 8.4696 12.3527 14.7510 18.4669 19.3520
20.3218
k = 0.6241 0.0000-0.2788 ( 510 PWs) bands (ev):
-0.7538 3.6140 4.1504 7.4167 8.2529 15.1624 20.3950 21.3972
24.1888
k = 0.4681-0.2702-0.1673 ( 521 PWs) bands (ev):
-1.9390 2.2518 6.9662 8.4696 12.3527 14.7510 18.4669 19.3520
20.3218
k = 0.3121 0.0000-0.0558 ( 525 PWs) bands (ev):
-4.1250 5.8692 9.4399 10.2734 12.4268 16.2886 17.4831 17.9048
18.7286
k = 0.3121 0.0000 0.2788 ( 522 PWs) bands (ev):
-3.3784 3.7739 8.4028 12.4942 12.4993 13.8147 15.6007 19.2080
19.9029
k = 0.1560-0.2702 0.3903 ( 519 PWs) bands (ev):
-2.6553 4.4385 7.7126 8.1232 8.9337 15.8465 19.0288 19.9017
20.3414
k = 0.6241 0.5405 0.0558 ( 510 PWs) bands (ev):
0.0185 1.4886 4.8520 6.2903 11.6864 16.1078 18.0821 21.7687
22.7814
k = 0.4681 0.2702 0.1673 ( 521 PWs) bands (ev):
-1.9390 2.2518 6.9662 8.4696 12.3527 14.7510 18.4669 19.3520
20.3218
k = 0.0000 0.0000 0.5018 ( 522 PWs) bands (ev):
-2.6070 1.8906 11.1034 11.1034 13.1461 13.1461 14.2207 15.5708
23.2748
k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev):
-0.4077 0.8150 5.5697 9.1246 10.6498 15.7474 18.3158 20.9325
21.9379
k = 0.3121 0.5405 0.2788 ( 510 PWs) bands (ev):
-0.7538 3.6140 4.1504 7.4167 8.2529 15.1624 20.3950 21.3972
24.1888
k = 0.9362 0.0000-0.1673 ( 520 PWs) bands (ev):
-0.4077 0.8150 5.5697 9.1246 10.6498 15.7474 18.3158 20.9325
21.9379
k = 0.7801-0.2702-0.0558 ( 510 PWs) bands (ev):
0.0185 1.4886 4.8520 6.2903 11.6864 16.1078 18.0821 21.7687
22.7814
k = 0.6241 0.0000 0.0558 ( 520 PWs) bands (ev):
-1.1981 0.3009 9.2375 9.8653 11.2989 14.5040 16.6299 17.3478
22.3926
the Fermi energy is 13.4355 ev
! total energy = -25.40155943 Ry
Harris-Foulkes estimate = -25.40155946 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000041 0.00000000 0.00001291
atom 2 type 1 force = 0.00000041 0.00000000 -0.00001291
Total force = 0.000018 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 499.51
0.00339575 0.00000000 0.00000000 499.53 0.00 0.00
0.00000000 0.00339575 0.00000000 0.00 499.53 0.00
0.00000000 0.00000000 0.00339521 0.00 0.00 499.45
Entering Dynamics; it = 19 time = 0.13068 pico-seconds
new lattice vectors (alat unit) :
0.534069316 0.000000000 0.746896605
-0.267034813 0.462517731 0.746896532
-0.267034813 -0.462517731 0.746896532
new unit-cell volume = 190.6884 (a.u.)^3
new positions in cryst coord
As 0.249997415 0.249997062 0.249997062
As -0.249997415 -0.249997062 -0.249997062
new positions in cart coord (alat unit)
As 0.000000111 0.000000000 0.560166097
As -0.000000111 0.000000000 -0.560166097
Ekin = 0.00000165 Ry T = 955.5 K Etot = -24.75299943
new unit-cell volume = 190.68843 a.u.^3 ( 28.25711 Ang^3 )
CELL_PARAMETERS (alat)
0.534069316 0.000000000 0.746896605
-0.267034813 0.462517731 0.746896532
-0.267034813 -0.462517731 0.746896532
ATOMIC_POSITIONS (crystal)
As 0.249997415 0.249997062 0.249997062
As -0.249997415 -0.249997062 -0.249997062
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.1673592), wk = 0.0625000
k( 2) = ( -0.1560347 -0.2702599 0.2789320), wk = 0.1250000
k( 3) = ( 0.3120693 0.5405198 -0.0557864), wk = 0.1250000
k( 4) = ( 0.1560346 0.2702599 0.0557864), wk = 0.1250000
k( 5) = ( -0.3120693 0.0000000 0.3905047), wk = 0.0625000
k( 6) = ( 0.1560346 0.8107797 0.0557864), wk = 0.1250000
k( 7) = ( 0.0000000 0.5405198 0.1673592), wk = 0.1250000
k( 8) = ( 0.6241386 0.0000000 -0.2789319), wk = 0.0625000
k( 9) = ( 0.4681040 -0.2702599 -0.1673591), wk = 0.1250000
k( 10) = ( 0.3120693 0.0000000 -0.0557864), wk = 0.0625000
k( 11) = ( 0.3120693 0.0000000 0.2789320), wk = 0.0625000
k( 12) = ( 0.1560346 -0.2702599 0.3905048), wk = 0.1250000
k( 13) = ( 0.6241386 0.5405198 0.0557865), wk = 0.1250000
k( 14) = ( 0.4681039 0.2702599 0.1673593), wk = 0.1250000
k( 15) = ( 0.0000000 0.0000000 0.5020776), wk = 0.0625000
k( 16) = ( 0.4681039 0.8107797 0.1673593), wk = 0.1250000
k( 17) = ( 0.3120693 0.5405198 0.2789320), wk = 0.1250000
k( 18) = ( 0.9362079 0.0000000 -0.1673591), wk = 0.0625000
k( 19) = ( 0.7801732 -0.2702599 -0.0557863), wk = 0.1250000
k( 20) = ( 0.6241386 0.0000000 0.0557865), wk = 0.0625000
extrapolated charge 9.99350, renormalised to 10.00000
total cpu time spent up to now is 34.15 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.45E-09, avg # of iterations = 3.0
total cpu time spent up to now is 34.73 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1674 ( 531 PWs) bands (ev):
-4.8410 8.1965 10.7800 10.7800 13.5083 17.1805 17.1805 18.1507
18.9108
k =-0.1560-0.2703 0.2789 ( 522 PWs) bands (ev):
-3.3725 3.7823 8.4172 12.5047 12.5094 13.8260 15.6163 19.2284
19.9130
k = 0.3121 0.5405-0.0558 ( 520 PWs) bands (ev):
-1.1924 0.3081 9.2519 9.8739 11.3099 14.5172 16.6464 17.3707
22.4186
k = 0.1560 0.2703 0.0558 ( 525 PWs) bands (ev):
-4.1199 5.8788 9.4473 10.2876 12.4403 16.3085 17.5021 17.9213
18.7450
k =-0.3121 0.0000 0.3905 ( 519 PWs) bands (ev):
-2.6486 4.4522 7.7212 8.1290 8.9440 15.8589 19.0412 19.9142
20.3551
k = 0.1560 0.8108 0.0558 ( 510 PWs) bands (ev):
0.0267 1.4959 4.8591 6.3015 11.6999 16.1200 18.0924 21.7895
22.8023
k = 0.0000 0.5405 0.1674 ( 521 PWs) bands (ev):
-1.9332 2.2594 6.9753 8.4808 12.3690 14.7686 18.4818 19.3660
20.3371
k = 0.6241 0.0000-0.2789 ( 510 PWs) bands (ev):
-0.7468 3.6249 4.1588 7.4226 8.2644 15.1768 20.4126 21.4148
24.2104
k = 0.4681-0.2703-0.1674 ( 521 PWs) bands (ev):
-1.9332 2.2594 6.9753 8.4808 12.3690 14.7686 18.4818 19.3660
20.3371
k = 0.3121 0.0000-0.0558 ( 525 PWs) bands (ev):
-4.1199 5.8788 9.4473 10.2876 12.4403 16.3085 17.5021 17.9213
18.7450
k = 0.3121 0.0000 0.2789 ( 522 PWs) bands (ev):
-3.3725 3.7823 8.4172 12.5047 12.5094 13.8260 15.6163 19.2284
19.9130
k = 0.1560-0.2703 0.3905 ( 519 PWs) bands (ev):
-2.6486 4.4522 7.7212 8.1290 8.9440 15.8589 19.0412 19.9142
20.3551
k = 0.6241 0.5405 0.0558 ( 510 PWs) bands (ev):
0.0267 1.4959 4.8591 6.3015 11.6999 16.1200 18.0924 21.7895
22.8023
k = 0.4681 0.2703 0.1674 ( 521 PWs) bands (ev):
-1.9332 2.2594 6.9753 8.4808 12.3690 14.7686 18.4818 19.3660
20.3371
k = 0.0000 0.0000 0.5021 ( 522 PWs) bands (ev):
-2.5994 1.9030 11.1103 11.1103 13.1548 13.1548 14.2306 15.5810
23.2948
k = 0.4681 0.8108 0.1674 ( 520 PWs) bands (ev):
-0.3986 0.8253 5.5763 9.1314 10.6588 15.7577 18.3271 20.9484
21.9552
k = 0.3121 0.5405 0.2789 ( 510 PWs) bands (ev):
-0.7468 3.6249 4.1588 7.4226 8.2644 15.1768 20.4126 21.4148
24.2104
k = 0.9362 0.0000-0.1674 ( 520 PWs) bands (ev):
-0.3986 0.8253 5.5763 9.1314 10.6588 15.7577 18.3271 20.9484
21.9552
k = 0.7802-0.2703-0.0558 ( 510 PWs) bands (ev):
0.0267 1.4959 4.8591 6.3015 11.6999 16.1200 18.0924 21.7895
22.8023
k = 0.6241 0.0000 0.0558 ( 520 PWs) bands (ev):
-1.1924 0.3081 9.2519 9.8739 11.3099 14.5172 16.6463 17.3707
22.4186
the Fermi energy is 13.4510 ev
! total energy = -25.40113718 Ry
Harris-Foulkes estimate = -25.39612312 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 = -0.00000039 0.00000000 0.00001237
atom 2 type 1 force = 0.00000039 0.00000000 -0.00001237
Total force = 0.000018 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 502.35
0.00341303 0.00000000 0.00000000 502.07 0.00 0.00
0.00000000 0.00341303 0.00000000 0.00 502.07 0.00
0.00000000 0.00000000 0.00341874 0.00 0.00 502.91
Entering Dynamics; it = 20 time = 0.13794 pico-seconds
new lattice vectors (alat unit) :
0.534094812 0.000000000 0.747231808
-0.267047566 0.462539823 0.747231748
-0.267047566 -0.462539823 0.747231748
new unit-cell volume = 190.7922 (a.u.)^3
new positions in cryst coord
As 0.249997531 0.249997195 0.249997195
As -0.249997531 -0.249997195 -0.249997195
new positions in cart coord (alat unit)
As 0.000000099 0.000000000 0.560417790
As -0.000000099 0.000000000 -0.560417790
Ekin = 0.00000092 Ry T = 905.2 K Etot = -24.75299933
new unit-cell volume = 190.79224 a.u.^3 ( 28.27249 Ang^3 )
CELL_PARAMETERS (alat)
0.534094812 0.000000000 0.747231808
-0.267047566 0.462539823 0.747231748
-0.267047566 -0.462539823 0.747231748
ATOMIC_POSITIONS (crystal)
As 0.249997531 0.249997195 0.249997195
As -0.249997531 -0.249997195 -0.249997195
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.1672841), wk = 0.0625000
k( 2) = ( -0.1560272 -0.2702470 0.2788068), wk = 0.1250000
k( 3) = ( 0.3120544 0.5404940 -0.0557613), wk = 0.1250000
k( 4) = ( 0.1560272 0.2702470 0.0557614), wk = 0.1250000
k( 5) = ( -0.3120544 0.0000000 0.3903295), wk = 0.0625000
k( 6) = ( 0.1560272 0.8107410 0.0557614), wk = 0.1250000
k( 7) = ( 0.0000000 0.5404940 0.1672841), wk = 0.1250000
k( 8) = ( 0.6241088 0.0000000 -0.2788068), wk = 0.0625000
k( 9) = ( 0.4680816 -0.2702470 -0.1672840), wk = 0.1250000
k( 10) = ( 0.3120544 0.0000000 -0.0557613), wk = 0.0625000
k( 11) = ( 0.3120544 0.0000000 0.2788069), wk = 0.0625000
k( 12) = ( 0.1560272 -0.2702470 0.3903296), wk = 0.1250000
k( 13) = ( 0.6241088 0.5404940 0.0557615), wk = 0.1250000
k( 14) = ( 0.4680816 0.2702470 0.1672842), wk = 0.1250000
k( 15) = ( 0.0000000 0.0000000 0.5018523), wk = 0.0625000
k( 16) = ( 0.4680816 0.8107410 0.1672842), wk = 0.1250000
k( 17) = ( 0.3120544 0.5404940 0.2788069), wk = 0.1250000
k( 18) = ( 0.9361632 0.0000000 -0.1672840), wk = 0.0625000
k( 19) = ( 0.7801360 -0.2702470 -0.0557613), wk = 0.1250000
k( 20) = ( 0.6241088 0.0000000 0.0557615), wk = 0.0625000
extrapolated charge 10.00544, renormalised to 10.00000
total cpu time spent up to now is 35.01 secs
per-process dynamical memory: 4.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.25E-09, avg # of iterations = 3.0
total cpu time spent up to now is 35.58 secs
total energy = -25.40149075 Ry
Harris-Foulkes estimate = -25.40568590 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.85E-09, avg # of iterations = 2.1
total cpu time spent up to now is 35.88 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8460 8.1810 10.7731 10.7731 13.4946 17.1686 17.1686 18.1394
18.8950
k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev):
-3.3780 3.7746 8.4045 12.4953 12.5003 13.8160 15.6026 19.2107
19.9041
k = 0.3121 0.5405-0.0558 ( 520 PWs) bands (ev):
-1.1978 0.3014 9.2393 9.8661 11.3001 14.5055 16.6320 17.3509
22.3962
k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev):
-4.1248 5.8701 9.4405 10.2751 12.4284 16.2911 17.4857 17.9068
18.7306
k =-0.3121 0.0000 0.3903 ( 519 PWs) bands (ev):
-2.6549 4.4400 7.7134 8.1236 8.9348 15.8481 19.0302 19.9031
20.3429
k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev):
0.0191 1.4891 4.8526 6.2915 11.6879 16.1091 18.0833 21.7714
22.7842
k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev):
-1.9386 2.2524 6.9671 8.4708 12.3547 14.7533 18.4688 19.3537
20.3236
k = 0.6241 0.0000-0.2788 ( 510 PWs) bands (ev):
-0.7533 3.6151 4.1512 7.4171 8.2542 15.1643 20.3972 21.3994
24.1915
k = 0.4681-0.2702-0.1673 ( 521 PWs) bands (ev):
-1.9386 2.2524 6.9671 8.4708 12.3547 14.7533 18.4688 19.3537
20.3236
k = 0.3121 0.0000-0.0558 ( 525 PWs) bands (ev):
-4.1248 5.8701 9.4405 10.2751 12.4284 16.2911 17.4857 17.9068
18.7306
k = 0.3121 0.0000 0.2788 ( 522 PWs) bands (ev):
-3.3780 3.7747 8.4045 12.4953 12.5003 13.8160 15.6026 19.2107
19.9041
k = 0.1560-0.2702 0.3903 ( 519 PWs) bands (ev):
-2.6549 4.4400 7.7134 8.1236 8.9348 15.8481 19.0302 19.9031
20.3429
k = 0.6241 0.5405 0.0558 ( 510 PWs) bands (ev):
0.0191 1.4891 4.8526 6.2915 11.6879 16.1091 18.0833 21.7714
22.7842
k = 0.4681 0.2702 0.1673 ( 521 PWs) bands (ev):
-1.9386 2.2524 6.9671 8.4708 12.3547 14.7533 18.4688 19.3537
20.3236
k = 0.0000 0.0000 0.5019 ( 522 PWs) bands (ev):
-2.6064 1.8919 11.1039 11.1039 13.1469 13.1469 14.2218 15.5719
23.2774
k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev):
-0.4069 0.8160 5.5702 9.1251 10.6507 15.7485 18.3171 20.9345
21.9401
k = 0.3121 0.5405 0.2788 ( 510 PWs) bands (ev):
-0.7533 3.6151 4.1512 7.4171 8.2542 15.1643 20.3972 21.3994
24.1915
k = 0.9362 0.0000-0.1673 ( 520 PWs) bands (ev):
-0.4069 0.8160 5.5702 9.1251 10.6507 15.7485 18.3171 20.9345
21.9401
k = 0.7801-0.2702-0.0558 ( 510 PWs) bands (ev):
0.0191 1.4891 4.8526 6.2915 11.6879 16.1091 18.0833 21.7714
22.7842
k = 0.6241 0.0000 0.0558 ( 520 PWs) bands (ev):
-1.1978 0.3014 9.2393 9.8661 11.3001 14.5055 16.6319 17.3509
22.3962
the Fermi energy is 13.4373 ev
! total energy = -25.40149085 Ry
Harris-Foulkes estimate = -25.40149086 Ry
estimated scf accuracy < 7.4E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000038 0.00000000 0.00001174
atom 2 type 1 force = 0.00000038 0.00000000 -0.00001174
Total force = 0.000017 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 500.07
0.00339922 0.00000000 0.00000000 500.04 0.00 0.00
0.00000000 0.00339922 0.00000000 0.00 500.04 0.00
0.00000000 0.00000000 0.00339970 0.00 0.00 500.11
Entering Dynamics; it = 21 time = 0.14520 pico-seconds
new lattice vectors (alat unit) :
0.534097695 0.000000000 0.747242425
-0.267049003 0.462542303 0.747242362
-0.267049003 -0.462542303 0.747242362
new unit-cell volume = 190.7970 (a.u.)^3
new positions in cryst coord
As 0.249997641 0.249997322 0.249997322
As -0.249997641 -0.249997322 -0.249997322
new positions in cart coord (alat unit)
As 0.000000093 0.000000000 0.560426022
As -0.000000093 0.000000000 -0.560426022
Ekin = 0.00000000 Ry T = 860.0 K Etot = -24.75300110
new unit-cell volume = 190.79700 a.u.^3 ( 28.27320 Ang^3 )
CELL_PARAMETERS (alat)
0.534097695 0.000000000 0.747242425
-0.267049003 0.462542303 0.747242362
-0.267049003 -0.462542303 0.747242362
ATOMIC_POSITIONS (crystal)
As 0.249997641 0.249997322 0.249997322
As -0.249997641 -0.249997322 -0.249997322
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.1672817), wk = 0.0625000
k( 2) = ( -0.1560264 -0.2702456 0.2788029), wk = 0.1250000
k( 3) = ( 0.3120527 0.5404911 -0.0557605), wk = 0.1250000
k( 4) = ( 0.1560264 0.2702456 0.0557606), wk = 0.1250000
k( 5) = ( -0.3120527 0.0000000 0.3903240), wk = 0.0625000
k( 6) = ( 0.1560264 0.8107367 0.0557606), wk = 0.1250000
k( 7) = ( 0.0000000 0.5404911 0.1672817), wk = 0.1250000
k( 8) = ( 0.6241054 0.0000000 -0.2788028), wk = 0.0625000
k( 9) = ( 0.4680791 -0.2702456 -0.1672817), wk = 0.1250000
k( 10) = ( 0.3120527 0.0000000 -0.0557605), wk = 0.0625000
k( 11) = ( 0.3120527 0.0000000 0.2788029), wk = 0.0625000
k( 12) = ( 0.1560263 -0.2702456 0.3903241), wk = 0.1250000
k( 13) = ( 0.6241054 0.5404911 0.0557607), wk = 0.1250000
k( 14) = ( 0.4680791 0.2702456 0.1672818), wk = 0.1250000
k( 15) = ( 0.0000000 0.0000000 0.5018452), wk = 0.0625000
k( 16) = ( 0.4680791 0.8107367 0.1672818), wk = 0.1250000
k( 17) = ( 0.3120527 0.5404911 0.2788029), wk = 0.1250000
k( 18) = ( 0.9361582 0.0000000 -0.1672816), wk = 0.0625000
k( 19) = ( 0.7801318 -0.2702456 -0.0557605), wk = 0.1250000
k( 20) = ( 0.6241054 0.0000000 0.0557607), wk = 0.0625000
extrapolated charge 10.00025, renormalised to 10.00000
total cpu time spent up to now is 36.16 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.13E-12, avg # of iterations = 3.0
total cpu time spent up to now is 36.72 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8461 8.1806 10.7729 10.7729 13.4942 17.1682 17.1682 18.1390
18.8944
k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev):
-3.3781 3.7745 8.4042 12.4950 12.5001 13.8156 15.6021 19.2101
19.9036
k = 0.3121 0.5405-0.0558 ( 520 PWs) bands (ev):
-1.1979 0.3013 9.2389 9.8659 11.2998 14.5051 16.6314 17.3503
22.3955
k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev):
-4.1249 5.8699 9.4403 10.2748 12.4280 16.2906 17.4851 17.9064
18.7301
k =-0.3121 0.0000 0.3903 ( 519 PWs) bands (ev):
-2.6550 4.4398 7.7132 8.1234 8.9345 15.8476 19.0298 19.9027
20.3425
k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev):
0.0190 1.4890 4.8524 6.2912 11.6876 16.1088 18.0829 21.7708
22.7836
k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev):
-1.9387 2.2522 6.9669 8.4705 12.3543 14.7528 18.4683 19.3532
20.3232
k = 0.6241 0.0000-0.2788 ( 510 PWs) bands (ev):
-0.7535 3.6149 4.1510 7.4169 8.2539 15.1637 20.3967 21.3989
24.1910
k = 0.4681-0.2702-0.1673 ( 521 PWs) bands (ev):
-1.9387 2.2522 6.9669 8.4705 12.3543 14.7528 18.4682 19.3532
20.3232
k = 0.3121 0.0000-0.0558 ( 525 PWs) bands (ev):
-4.1249 5.8699 9.4403 10.2748 12.4280 16.2906 17.4851 17.9064
18.7301
k = 0.3121 0.0000 0.2788 ( 522 PWs) bands (ev):
-3.3781 3.7745 8.4042 12.4950 12.5001 13.8156 15.6021 19.2101
19.9036
k = 0.1560-0.2702 0.3903 ( 519 PWs) bands (ev):
-2.6550 4.4398 7.7132 8.1234 8.9345 15.8476 19.0298 19.9027
20.3425
k = 0.6241 0.5405 0.0558 ( 510 PWs) bands (ev):
0.0190 1.4890 4.8524 6.2912 11.6876 16.1088 18.0829 21.7708
22.7836
k = 0.4681 0.2702 0.1673 ( 521 PWs) bands (ev):
-1.9387 2.2522 6.9669 8.4705 12.3543 14.7528 18.4682 19.3532
20.3231
k = 0.0000 0.0000 0.5018 ( 522 PWs) bands (ev):
-2.6065 1.8917 11.1037 11.1037 13.1467 13.1467 14.2214 15.5715
23.2768
k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev):
-0.4071 0.8158 5.5700 9.1249 10.6504 15.7482 18.3167 20.9340
21.9395
k = 0.3121 0.5405 0.2788 ( 510 PWs) bands (ev):
-0.7535 3.6149 4.1510 7.4169 8.2539 15.1637 20.3967 21.3989
24.1910
k = 0.9362 0.0000-0.1673 ( 520 PWs) bands (ev):
-0.4071 0.8158 5.5700 9.1249 10.6504 15.7482 18.3167 20.9340
21.9395
k = 0.7801-0.2702-0.0558 ( 510 PWs) bands (ev):
0.0190 1.4890 4.8524 6.2912 11.6876 16.1088 18.0829 21.7708
22.7836
k = 0.6241 0.0000 0.0558 ( 520 PWs) bands (ev):
-1.1979 0.3013 9.2389 9.8659 11.2998 14.5051 16.6314 17.3503
22.3955
the Fermi energy is 13.4369 ev
! total energy = -25.40150704 Ry
Harris-Foulkes estimate = -25.40169946 Ry
estimated scf accuracy < 7.5E-10 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000036 0.00000000 0.00001115
atom 2 type 1 force = 0.00000036 0.00000000 -0.00001115
Total force = 0.000016 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 499.89
0.00339810 0.00000000 0.00000000 499.88 0.00 0.00
0.00000000 0.00339810 0.00000000 0.00 499.88 0.00
0.00000000 0.00000000 0.00339844 0.00 0.00 499.93
Wentzcovitch Damped Dynamics: convergence achieved, Efinal= -25.40150704
------------------------------------------------------------------------
Final estimate of lattice vectors (input alat units)
0.534097695 0.000000000 0.747242425
-0.267049003 0.462542303 0.747242362
-0.267049003 -0.462542303 0.747242362
final unit-cell volume = 190.7970 (a.u.)^3
input alat = 7.0103 (a.u.)
new unit-cell volume = 190.79700 a.u.^3 ( 28.27320 Ang^3 )
CELL_PARAMETERS (alat)
0.534097695 0.000000000 0.747242425
-0.267049003 0.462542303 0.747242362
-0.267049003 -0.462542303 0.747242362
ATOMIC_POSITIONS (crystal)
As 0.249997641 0.249997322 0.249997322
As -0.249997641 -0.249997322 -0.249997322
Writing output data file pwscf.save
PWSCF : 36.91s CPU time, 37.36s wall time
init_run : 0.19s CPU
electrons : 30.60s CPU ( 22 calls, 1.391 s avg)
update_pot : 1.75s CPU ( 21 calls, 0.083 s avg)
forces : 0.82s CPU ( 22 calls, 0.037 s avg)
stress : 2.19s CPU ( 22 calls, 0.100 s avg)
Called by init_run:
wfcinit : 0.09s CPU
potinit : 0.03s CPU
Called by electrons:
c_bands : 25.90s CPU ( 96 calls, 0.270 s avg)
sum_band : 4.34s CPU ( 96 calls, 0.045 s avg)
v_of_rho : 0.21s CPU ( 107 calls, 0.002 s avg)
mix_rho : 0.06s CPU ( 96 calls, 0.001 s avg)
Called by c_bands:
init_us_2 : 0.63s CPU ( 4740 calls, 0.000 s avg)
cegterg : 25.45s CPU ( 1920 calls, 0.013 s avg)
Called by *egterg:
h_psi : 20.97s CPU ( 6566 calls, 0.003 s avg)
g_psi : 0.61s CPU ( 4626 calls, 0.000 s avg)
cdiaghg : 1.37s CPU ( 5906 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.26s CPU ( 6566 calls, 0.000 s avg)
General routines
calbec : 0.41s CPU ( 7446 calls, 0.000 s avg)
cft3 : 0.16s CPU ( 463 calls, 0.000 s avg)
cft3s : 21.62s CPU ( 112054 calls, 0.000 s avg)
davcio : 0.01s CPU ( 6660 calls, 0.000 s avg)
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