scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/test-suite/pw_vc-relax/benchmark.out.git.inp=vc-re...

3456 lines
116 KiB
Plaintext
Raw Permalink Blame History

Program PWSCF v.6.7GPU starts on 2Feb2021 at 13:38:22
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Reading input from vc-relax2.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
File ./pwscf.md deleted, as requested
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 86 86 30 1039 1039 208
Max 88 88 31 1040 1040 209
Sum 349 349 121 4159 4159 833
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 245.3705 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 9
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
scf convergence threshold = 1.0E-07
mixing beta = 0.7000
number of iterations used = 8 plain mixing
energy convergence thresh.= 1.0E-04
force convergence thresh. = 1.0E-03
press convergence thresh. = 5.0E-01
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
nstep = 50
celldm(1)= 7.010336 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.580130 0.000000 0.814524 )
a(2) = ( -0.290065 0.502407 0.814524 )
a(3) = ( -0.290065 -0.502407 0.814524 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.149169 0.000000 0.409237 )
b(2) = ( -0.574584 0.995209 0.409237 )
b(3) = ( -0.574584 -0.995209 0.409237 )
PseudoPot. # 1 for As read from file:
/home/giannozz/q-e-dev/test-suite/..//pseudo/As.pz-bhs.UPF
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
As 5.00 74.90000 As( 1.00)
cell mass = 0.00700 AMU/(a.u.)^2
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.0000001 0.0000000 0.7086605 )
2 As tau( 2) = ( -0.0000001 0.0000000 -0.7086605 )
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.1534638), wk = 0.0625000
k( 2) = ( -0.1436461 -0.2488023 0.2557731), wk = 0.1875000
k( 3) = ( 0.2872922 0.4976046 -0.0511547), wk = 0.1875000
k( 4) = ( 0.1436461 0.2488023 0.0511546), wk = 0.1875000
k( 5) = ( -0.2872922 0.0000000 0.3580823), wk = 0.1875000
k( 6) = ( 0.1436461 0.7464070 0.0511546), wk = 0.3750000
k( 7) = ( 0.0000000 0.4976046 0.1534638), wk = 0.3750000
k( 8) = ( 0.5745844 0.0000000 -0.2557731), wk = 0.1875000
k( 9) = ( 0.0000000 0.0000000 0.4603915), wk = 0.0625000
k( 10) = ( 0.4309383 0.7464070 0.1534638), wk = 0.1875000
Dense grid: 4159 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 1.18 MB
Estimated total dynamical RAM > 4.70 MB
Initial potential from superposition of free atoms
starting charge 9.99960, renormalised to 10.00000
Starting wfcs are 8 randomized atomic wfcs + 1 random wfcs
total cpu time spent up to now is 0.1 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.54E-04, avg # of iterations = 1.7
total cpu time spent up to now is 0.2 secs
total energy = -25.43995050 Ry
estimated scf accuracy < 0.01556416 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.56E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -25.44012597 Ry
estimated scf accuracy < 0.00088653 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.87E-06, avg # of iterations = 2.6
total cpu time spent up to now is 0.2 secs
total energy = -25.44015973 Ry
estimated scf accuracy < 0.00000515 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.15E-08, avg # of iterations = 3.1
total cpu time spent up to now is 0.3 secs
total energy = -25.44016732 Ry
estimated scf accuracy < 0.00000068 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.80E-09, avg # of iterations = 1.3
total cpu time spent up to now is 0.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1535 ( 531 PWs) bands (ev):
-6.9960 4.5198 5.9668 5.9668 8.4358 11.0403 11.7602 11.7603
16.5645
k =-0.1436-0.2488 0.2558 ( 522 PWs) bands (ev):
-5.9249 0.3918 5.3512 5.6502 9.2996 10.5304 11.7007 13.5632
15.7167
k = 0.2873 0.4976-0.0512 ( 520 PWs) bands (ev):
-4.3490 -2.4704 4.7884 6.1554 7.8797 10.8149 12.5850 13.8262
17.7262
k = 0.1436 0.2488 0.0512 ( 525 PWs) bands (ev):
-6.3694 1.3043 4.9860 7.1722 8.5435 10.8048 12.4703 13.9614
15.3510
k =-0.2873 0.0000 0.3581 ( 519 PWs) bands (ev):
-5.5427 1.1265 3.5658 4.2978 7.5160 10.4216 13.7076 13.7747
16.9047
k = 0.1436 0.7464 0.0512 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3271 4.2467 8.0540 11.6204 13.3234 15.7203
17.3491
k = 0.0000 0.4976 0.1535 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0017 6.6927 7.7778 12.3034 13.0675 13.4305
16.0963
k = 0.5746 0.0000-0.2558 ( 510 PWs) bands (ev):
-4.0542 -1.5061 3.7085 3.7298 6.0243 10.0592 15.9114 17.7151
18.4776
k = 0.0000 0.0000 0.4604 ( 522 PWs) bands (ev):
-5.8586 0.8362 5.8840 5.8840 7.4111 10.0629 10.0629 12.1194
17.3945
k = 0.4309 0.7464 0.1535 ( 520 PWs) bands (ev):
-4.8492 -0.0497 2.4337 4.7831 7.5089 11.6828 12.0643 14.4760
17.7702
the Fermi energy is 9.6630 ev
! total energy = -25.44016740 Ry
estimated scf accuracy < 0.00000001 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.44016740 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 -0.12672139
atom 2 type 1 force = 0.00000000 0.00000000 0.12672139
Total force = 0.179211 Total SCF correction = 0.000012
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 217.55
0.00172497 0.00000000 -0.00000000 253.75 0.00 -0.00
-0.00000000 0.00172497 0.00000000 -0.00 253.75 0.00
-0.00000000 -0.00000000 0.00098667 -0.00 -0.00 145.14
Wentzcovitch Damped Cell Dynamics Minimization:
convergence thresholds EPSE = 1.00E-04 EPSF = 1.00E-03
Entering Dynamics; it = 1 time = 0.00000 pico-seconds
new lattice vectors (alat unit) :
0.570824649 0.000000000 0.795697760
-0.285412141 0.494348601 0.795697763
-0.285412141 -0.494348601 0.795697763
new unit-cell volume = 232.0715 (a.u.)^3
new positions in cryst coord
As 0.288384582 0.288384581 0.288384581
As -0.288384582 -0.288384581 -0.288384581
new positions in cart coord (alat unit)
As 0.000000107 0.000000000 0.688400899
As -0.000000107 0.000000000 -0.688400899
Ekin = 0.00000000 Ry T = 0.0 K Etot = -24.60617014
new unit-cell volume = 232.07153 a.u.^3 ( 34.38945 Ang^3 )
density = 7.23329 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.570824649 0.000000000 0.795697760
-0.285412141 0.494348601 0.795697763
-0.285412141 -0.494348601 0.795697763
ATOMIC_POSITIONS (crystal)
As 0.2883845824 0.2883845813 0.2883845813
As -0.2883845824 -0.2883845813 -0.2883845813
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.42697, renormalised to 10.00000
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
total cpu time spent up to now is 0.4 secs
total energy = -25.42255164 Ry
estimated scf accuracy < 0.00179380 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 0.4 secs
total energy = -25.42516227 Ry
estimated scf accuracy < 0.00109866 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 0.4 secs
total energy = -25.42513608 Ry
estimated scf accuracy < 0.00020019 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 0.4 secs
total energy = -25.42512733 Ry
estimated scf accuracy < 0.00003657 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.66E-07, avg # of iterations = 3.0
total cpu time spent up to now is 0.5 secs
total energy = -25.42514047 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 0.5 secs
total energy = -25.42514020 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 0.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1571 ( 531 PWs) bands (ev):
-6.6361 5.5052 6.7246 6.7246 9.4283 12.0072 12.6617 12.6617
17.2966
k =-0.1460-0.2529 0.2618 ( 522 PWs) bands (ev):
-5.4981 1.0574 6.0204 6.4486 10.2525 11.4589 12.4138 14.5985
16.6365
k = 0.2920 0.5057-0.0524 ( 520 PWs) bands (ev):
-3.8388 -1.9396 5.5141 6.8119 8.6764 11.8382 13.2936 14.7677
18.8229
k = 0.1460 0.2529 0.0524 ( 525 PWs) bands (ev):
-5.9918 2.1078 5.6819 8.0027 9.2884 11.8008 13.4877 14.9500
16.2974
k =-0.2920 0.0000 0.3666 ( 519 PWs) bands (ev):
-5.0654 1.9295 4.1046 4.9088 8.1216 11.2893 14.7602 14.8737
17.7929
k = 0.1460 0.7586 0.0524 ( 510 PWs) bands (ev):
-3.2390 -1.1978 2.7938 4.7676 8.8005 12.5744 14.1898 16.8468
18.4535
k = 0.0000 0.5057 0.1571 ( 521 PWs) bands (ev):
-4.2436 -0.8137 3.5839 7.2969 8.5970 13.2108 14.1761 14.3181
17.0481
k = 0.5840 0.0000-0.2618 ( 510 PWs) bands (ev):
-3.4959 -0.8304 4.2044 4.2948 6.6033 10.8968 16.9761 18.8837
19.6704
k = 0.0000 0.0000 0.4713 ( 522 PWs) bands (ev):
-5.3524 1.3107 6.6336 6.6336 8.4949 10.7704 10.7704 12.9970
18.4444
k = 0.4380 0.7586 0.1571 ( 520 PWs) bands (ev):
-4.2569 0.5260 2.8789 5.4510 8.2019 12.7721 12.8742 15.6036
18.6688
the Fermi energy is 10.5134 ev
! total energy = -25.42514027 Ry
estimated scf accuracy < 4.2E-10 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.42514027 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.13711589
atom 2 type 1 force = 0.00000000 0.00000000 0.13711589
Total force = 0.193911 Total SCF correction = 0.000003
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 299.75
0.00234152 0.00000000 -0.00000000 344.45 0.00 -0.00
0.00000000 0.00234152 0.00000000 0.00 344.45 0.00
-0.00000000 0.00000000 0.00142993 -0.00 0.00 210.35
Entering Dynamics; it = 2 time = 0.00726 pico-seconds
new lattice vectors (alat unit) :
0.551680880 0.000000000 0.751613947
-0.275840273 0.477769612 0.751613957
-0.275840273 -0.477769612 0.751613957
new unit-cell volume = 204.7571 (a.u.)^3
new positions in cryst coord
As 0.283816680 0.283816676 0.283816676
As -0.283816680 -0.283816676 -0.283816676
new positions in cart coord (alat unit)
As 0.000000097 0.000000000 0.639961724
As -0.000000097 0.000000000 -0.639961724
Ekin = 0.03044472 Ry T = 1068.2 K Etot = -24.60590046
new unit-cell volume = 204.75711 a.u.^3 ( 30.34187 Ang^3 )
density = 8.19820 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.551680880 0.000000000 0.751613947
-0.275840273 0.477769612 0.751613957
-0.275840273 -0.477769612 0.751613957
ATOMIC_POSITIONS (crystal)
As 0.2838166796 0.2838166759 0.2838166759
As -0.2838166796 -0.2838166759 -0.2838166759
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 8.66606, renormalised to 10.00000
total cpu time spent up to now is 0.6 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.3
total cpu time spent up to now is 0.6 secs
total energy = -25.36411809 Ry
estimated scf accuracy < 0.00992448 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.92E-05, avg # of iterations = 2.9
total cpu time spent up to now is 0.7 secs
total energy = -25.37485043 Ry
estimated scf accuracy < 0.00396755 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 0.7 secs
total energy = -25.37483839 Ry
estimated scf accuracy < 0.00054774 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.48E-06, avg # of iterations = 1.8
total cpu time spent up to now is 0.7 secs
total energy = -25.37488132 Ry
estimated scf accuracy < 0.00002995 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.99E-07, avg # of iterations = 2.9
total cpu time spent up to now is 0.8 secs
total energy = -25.37490143 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 0.8 secs
total energy = -25.37490067 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 0.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1663 ( 531 PWs) bands (ev):
-5.7519 7.8340 8.5867 8.5867 11.9285 14.4504 14.8760 14.8760
18.9887
k =-0.1511-0.2616 0.2772 ( 522 PWs) bands (ev):
-4.4517 2.6122 7.7424 8.4916 12.4616 13.8088 14.0223 17.0348
18.9848
k = 0.3021 0.5233-0.0554 ( 520 PWs) bands (ev):
-2.6090 -0.6673 7.3477 8.4669 10.5621 14.3995 14.9538 17.2000
21.5212
k = 0.1511 0.2616 0.0554 ( 525 PWs) bands (ev):
-5.0746 4.0436 7.3981 9.9345 11.2210 14.2883 15.9990 17.3215
18.6786
k =-0.3021 0.0000 0.3881 ( 519 PWs) bands (ev):
-3.8806 3.8726 5.5017 6.3823 9.5201 13.3531 17.1248 17.6966
19.8888
k = 0.1511 0.7849 0.0554 ( 510 PWs) bands (ev):
-1.7308 0.2575 3.9257 6.0696 10.6630 14.7791 16.2289 19.6614
21.1950
k = 0.0000 0.5233 0.1663 ( 521 PWs) bands (ev):
-3.1142 0.7704 5.0754 8.7027 10.7189 15.3241 16.4734 16.9497
19.3899
k = 0.6042 0.0000-0.2772 ( 510 PWs) bands (ev):
-2.1289 0.8634 5.3186 5.7174 8.0224 12.9698 19.5359 21.5423
22.6474
k = 0.0000 0.0000 0.4989 ( 522 PWs) bands (ev):
-4.0630 2.4508 8.4748 8.4748 11.0469 12.4207 12.4207 15.0020
21.1261
k = 0.4532 0.7849 0.1663 ( 520 PWs) bands (ev):
-2.7172 1.7923 4.0294 7.0847 9.8123 14.7732 15.3918 18.3782
20.8061
the Fermi energy is 12.4550 ev
! total energy = -25.37490086 Ry
estimated scf accuracy < 6.1E-10 Ry
smearing contrib. (-TS) = -0.00016225 Ry
internal energy E=F+TS = -25.37473860 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.15965631
atom 2 type 1 force = 0.00000000 0.00000000 0.15965631
Total force = 0.225788 Total SCF correction = 0.000010
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 521.14
0.00397264 -0.00000000 -0.00000000 584.40 -0.00 -0.00
-0.00000000 0.00397264 0.00000000 -0.00 584.40 0.00
-0.00000000 0.00000000 0.00268271 -0.00 0.00 394.64
Entering Dynamics; it = 3 time = 0.01451 pico-seconds
new lattice vectors (alat unit) :
0.557922665 0.000000000 0.696869123
-0.278961175 0.483175154 0.696869150
-0.278961175 -0.483175154 0.696869150
new unit-cell volume = 194.1635 (a.u.)^3
new positions in cryst coord
As 0.275027908 0.275027901 0.275027901
As -0.275027908 -0.275027901 -0.275027901
new positions in cart coord (alat unit)
As 0.000000090 0.000000000 0.574975376
As -0.000000090 0.000000000 -0.574975376
Ekin = 0.07436907 Ry T = 1838.8 K Etot = -24.60457650
new unit-cell volume = 194.16348 a.u.^3 ( 28.77206 Ang^3 )
density = 8.64550 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.557922665 0.000000000 0.696869123
-0.278961175 0.483175154 0.696869150
-0.278961175 -0.483175154 0.696869150
ATOMIC_POSITIONS (crystal)
As 0.2750279080 0.2750279010 0.2750279010
As -0.2750279080 -0.2750279010 -0.2750279010
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.45442, renormalised to 10.00000
total cpu time spent up to now is 0.8 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.3
total cpu time spent up to now is 0.9 secs
total energy = -25.37632779 Ry
estimated scf accuracy < 0.00119265 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.19E-05, avg # of iterations = 2.6
total cpu time spent up to now is 0.9 secs
total energy = -25.37724424 Ry
estimated scf accuracy < 0.00043077 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.31E-06, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -25.37723579 Ry
estimated scf accuracy < 0.00006054 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.05E-07, avg # of iterations = 2.2
total cpu time spent up to now is 1.0 secs
total energy = -25.37724630 Ry
estimated scf accuracy < 0.00000363 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.63E-08, avg # of iterations = 1.3
total cpu time spent up to now is 1.0 secs
total energy = -25.37724649 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 1.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1794 ( 531 PWs) bands (ev):
-5.0848 9.1229 9.4000 9.4000 12.9843 16.0304 16.1472 16.1472
19.0565
k =-0.1494-0.2587 0.2990 ( 522 PWs) bands (ev):
-3.6663 3.1360 9.4118 10.0641 13.1276 13.8916 14.7048 17.9092
19.2392
k = 0.2987 0.5174-0.0598 ( 520 PWs) bands (ev):
-1.8900 0.0332 8.6128 9.8063 11.1194 15.2836 16.0076 19.1725
22.8112
k = 0.1494 0.2587 0.0598 ( 525 PWs) bands (ev):
-4.4717 5.0347 8.2527 10.6368 12.5109 16.3561 17.0680 18.4969
20.0409
k =-0.2987 0.0000 0.4185 ( 519 PWs) bands (ev):
-2.8975 4.8673 6.6626 6.8560 9.6829 14.6649 17.9202 18.3706
19.7818
k = 0.1494 0.7761 0.0598 ( 510 PWs) bands (ev):
-0.5104 0.8928 4.4673 6.9930 11.6123 15.1291 17.1068 21.3709
22.2628
k = 0.0000 0.5174 0.1794 ( 521 PWs) bands (ev):
-2.4434 1.5774 6.2768 9.1449 12.3634 16.0884 18.0394 18.2212
20.1857
k = 0.5975 0.0000-0.2990 ( 510 PWs) bands (ev):
-1.2499 2.3626 5.4554 6.2495 8.4994 14.8796 20.4977 21.9129
23.5519
k = 0.0000 0.0000 0.5381 ( 522 PWs) bands (ev):
-2.7657 3.2085 9.2876 9.2876 11.6214 12.5644 12.5644 14.7911
22.8695
k = 0.4481 0.7761 0.1794 ( 520 PWs) bands (ev):
-1.0530 2.0711 4.7421 7.8240 9.8858 14.9312 16.0226 19.6210
21.8501
the Fermi energy is 13.1136 ev
! total energy = -25.37724655 Ry
estimated scf accuracy < 0.00000002 Ry
smearing contrib. (-TS) = -0.00010857 Ry
internal energy E=F+TS = -25.37713797 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.09620570
atom 2 type 1 force = 0.00000000 0.00000000 0.09620570
Total force = 0.136055 Total SCF correction = 0.000088
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 558.45
0.00376500 0.00000000 -0.00000000 553.85 0.00 -0.00
0.00000000 0.00376500 -0.00000000 0.00 553.85 -0.00
-0.00000000 -0.00000000 0.00385882 -0.00 -0.00 567.65
Entering Dynamics; it = 4 time = 0.02177 pico-seconds
new lattice vectors (alat unit) :
0.564956498 0.000000000 0.730125576
-0.282478101 0.489266632 0.730125611
-0.282478101 -0.489266632 0.730125611
new unit-cell volume = 208.5912 (a.u.)^3
new positions in cryst coord
As 0.262503307 0.262503298 0.262503298
As -0.262503307 -0.262503298 -0.262503298
new positions in cart coord (alat unit)
As 0.000000083 0.000000000 0.574981140
As -0.000000083 0.000000000 -0.574981140
Ekin = 0.10397931 Ry T = 2441.9 K Etot = -24.61331899
new unit-cell volume = 208.59116 a.u.^3 ( 30.91002 Ang^3 )
density = 8.04751 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.564956498 0.000000000 0.730125576
-0.282478101 0.489266632 0.730125611
-0.282478101 -0.489266632 0.730125611
ATOMIC_POSITIONS (crystal)
As 0.2625033068 0.2625032980 0.2625032980
As -0.2625033068 -0.2625032980 -0.2625032980
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.69164, renormalised to 10.00000
total cpu time spent up to now is 1.1 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 8.5
total cpu time spent up to now is 1.2 secs
total energy = -25.43947886 Ry
estimated scf accuracy < 0.00169203 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.69E-05, avg # of iterations = 2.9
total cpu time spent up to now is 1.2 secs
total energy = -25.44104515 Ry
estimated scf accuracy < 0.00052986 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.30E-06, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total energy = -25.44103906 Ry
estimated scf accuracy < 0.00007810 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.81E-07, avg # of iterations = 2.1
total cpu time spent up to now is 1.3 secs
total energy = -25.44104839 Ry
estimated scf accuracy < 0.00000065 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.52E-09, avg # of iterations = 2.8
total cpu time spent up to now is 1.3 secs
total energy = -25.44104889 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.05E-09, avg # of iterations = 2.1
total cpu time spent up to now is 1.3 secs
End of self-consistent calculation
k = 0.0000-0.0000 0.1712 ( 531 PWs) bands (ev):
-5.3964 7.1786 8.8206 8.8206 11.3671 15.2419 15.2419 15.3244
17.5415
k =-0.1475-0.2555 0.2853 ( 522 PWs) bands (ev):
-4.0359 2.3471 8.0028 9.9168 11.8779 11.9247 13.2230 17.3388
18.1939
k = 0.2950 0.5110-0.0571 ( 520 PWs) bands (ev):
-2.2300 -0.6489 8.2188 8.6345 9.7452 13.3449 14.6561 16.6041
21.9445
k = 0.1475 0.2555 0.0571 ( 525 PWs) bands (ev):
-4.7881 4.1497 7.7366 9.2808 11.2220 14.5612 15.9198 16.5759
17.7301
k =-0.2950-0.0000 0.3995 ( 519 PWs) bands (ev):
-3.3247 3.4961 6.1761 6.4416 8.0635 14.3239 16.7201 17.1112
17.6515
k = 0.1475 0.7665 0.0571 ( 510 PWs) bands (ev):
-1.0181 0.2428 3.9126 5.8017 10.2888 13.9942 16.2374 19.8680
20.0872
k = 0.0000 0.5110 0.1712 ( 521 PWs) bands (ev):
-2.8318 0.9061 5.8092 7.7147 11.1290 14.0121 16.5948 17.1007
18.2608
k = 0.5900 0.0000-0.2853 ( 510 PWs) bands (ev):
-1.7757 2.0164 3.9181 5.8559 7.2753 14.1800 18.5885 19.3424
21.6747
k = 0.0000-0.0000 0.5136 ( 522 PWs) bands (ev):
-3.1779 1.6313 8.9876 8.9876 11.2055 11.3990 11.3990 13.1508
21.3721
k = 0.4425 0.7665 0.1712 ( 520 PWs) bands (ev):
-1.3682 0.4988 4.3931 7.4238 8.8237 13.6710 15.1516 18.4069
20.3393
the Fermi energy is 11.8648 ev
! total energy = -25.44104891 Ry
estimated scf accuracy < 0.00000002 Ry
smearing contrib. (-TS) = -0.00008471 Ry
internal energy E=F+TS = -25.44096420 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.02044686
atom 2 type 1 force = 0.00000000 -0.00000000 0.02044686
Total force = 0.028916 Total SCF correction = 0.000106
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 325.23
0.00204444 -0.00000000 -0.00000000 300.75 -0.00 -0.00
0.00000000 0.00204444 -0.00000000 0.00 300.75 -0.00
-0.00000000 -0.00000000 0.00254378 -0.00 -0.00 374.20
Entering Dynamics; it = 5 time = 0.02903 pico-seconds
new lattice vectors (alat unit) :
0.560395014 0.000000000 0.734521209
-0.280197356 0.485316271 0.734521244
-0.280197356 -0.485316271 0.734521244
new unit-cell volume = 206.4720 (a.u.)^3
new positions in cryst coord
As 0.249593104 0.249593111 0.249593111
As -0.249593104 -0.249593111 -0.249593111
new positions in cart coord (alat unit)
As 0.000000072 0.000000000 0.549994312
As -0.000000072 -0.000000000 -0.549994312
Ekin = 0.12669211 Ry T = 2942.7 K Etot = -24.60536986
new unit-cell volume = 206.47201 a.u.^3 ( 30.59600 Ang^3 )
density = 8.13011 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.560395014 0.000000000 0.734521209
-0.280197356 0.485316271 0.734521244
-0.280197356 -0.485316271 0.734521244
ATOMIC_POSITIONS (crystal)
As 0.2495931037 0.2495931106 0.2495931106
As -0.2495931037 -0.2495931106 -0.2495931106
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.89737, renormalised to 10.00000
total cpu time spent up to now is 1.4 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 8.0
total cpu time spent up to now is 1.5 secs
total energy = -25.44088674 Ry
estimated scf accuracy < 0.00214366 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 1.5 secs
total energy = -25.44092117 Ry
estimated scf accuracy < 0.00014663 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 1.5 secs
total energy = -25.44092578 Ry
estimated scf accuracy < 0.00000110 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.10E-08, avg # of iterations = 3.1
total cpu time spent up to now is 1.5 secs
End of self-consistent calculation
k = 0.0000-0.0000 0.1702 ( 531 PWs) bands (ev):
-5.2862 7.2186 9.1626 9.1626 11.5074 15.5959 15.5959 16.0293
17.5680
k =-0.1487-0.2576 0.2836 ( 522 PWs) bands (ev):
-3.9034 2.5234 8.0025 10.9809 11.1826 12.1298 13.5198 17.9544
17.9840
k = 0.2974 0.5151-0.0567 ( 520 PWs) bands (ev):
-2.0235 -0.5315 8.6082 8.6995 9.8308 13.2372 14.9721 16.4853
22.0441
k = 0.1487 0.2576 0.0567 ( 525 PWs) bands (ev):
-4.6633 4.4108 8.0488 9.3084 11.3777 14.6196 16.6025 16.8624
17.0348
k =-0.2974-0.0000 0.3971 ( 519 PWs) bands (ev):
-3.1793 3.5383 6.6153 6.7295 7.8244 14.8055 17.0246 17.5042
17.6401
k = 0.1487 0.7727 0.0567 ( 510 PWs) bands (ev):
-0.7766 0.4000 4.0340 5.7800 10.4412 14.2194 16.5249 20.0469
20.5227
k = 0.0000 0.5151 0.1702 ( 521 PWs) bands (ev):
-2.6694 1.1143 6.0967 7.6118 11.3807 13.8050 16.8635 17.5243
18.3131
k = 0.5948 0.0000-0.2836 ( 510 PWs) bands (ev):
-1.5944 2.5291 3.5904 6.1303 7.2826 14.4924 18.7184 19.2616
21.9627
k = 0.0000-0.0000 0.5105 ( 522 PWs) bands (ev):
-3.0062 1.4695 9.4444 9.4444 11.5032 11.5032 11.8449 13.2106
21.6663
k = 0.4461 0.7727 0.1702 ( 520 PWs) bands (ev):
-0.9276 0.1624 4.6222 7.7489 8.9775 13.8587 15.6738 18.7862
20.7194
the Fermi energy is 11.5163 ev
! total energy = -25.44092659 Ry
estimated scf accuracy < 0.00000008 Ry
smearing contrib. (-TS) = -0.00007064 Ry
internal energy E=F+TS = -25.44085595 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 -0.00000000 0.00125148
atom 2 type 1 force = -0.00000000 0.00000000 -0.00125148
Total force = 0.001770 Total SCF correction = 0.000128
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 312.44
0.00189624 0.00000000 -0.00000000 278.95 0.00 -0.00
-0.00000000 0.00189624 -0.00000000 -0.00 278.95 -0.00
-0.00000000 -0.00000000 0.00257928 -0.00 -0.00 379.43
Entering Dynamics; it = 6 time = 0.03628 pico-seconds
new lattice vectors (alat unit) :
0.546104353 -0.000000000 0.743580612
-0.273052022 0.472940190 0.743580642
-0.273052022 -0.472940190 0.743580642
new unit-cell volume = 198.4941 (a.u.)^3
new positions in cryst coord
As 0.249831506 0.249831513 0.249831513
As -0.249831506 -0.249831513 -0.249831513
new positions in cart coord (alat unit)
As 0.000000073 0.000000000 0.557309617
As -0.000000073 -0.000000000 -0.557309617
Ekin = 0.12162464 Ry T = 3207.6 K Etot = -24.61751785
new unit-cell volume = 198.49412 a.u.^3 ( 29.41379 Ang^3 )
density = 8.45687 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.546104353 -0.000000000 0.743580612
-0.273052022 0.472940190 0.743580642
-0.273052022 -0.472940190 0.743580642
ATOMIC_POSITIONS (crystal)
As 0.2498315056 0.2498315126 0.2498315126
As -0.2498315056 -0.2498315126 -0.2498315126
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.59810, renormalised to 10.00000
total cpu time spent up to now is 1.6 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.4
total cpu time spent up to now is 1.6 secs
total energy = -25.42384828 Ry
estimated scf accuracy < 0.00024047 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 1.7 secs
total energy = -25.42425121 Ry
estimated scf accuracy < 0.00009645 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.64E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.7 secs
total energy = -25.42424283 Ry
estimated scf accuracy < 0.00002148 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 1.7 secs
total energy = -25.42424537 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.25E-09, avg # of iterations = 2.7
total cpu time spent up to now is 1.8 secs
End of self-consistent calculation
k = 0.0000-0.0000 0.1681 ( 531 PWs) bands (ev):
-5.0749 7.7099 9.9734 9.9734 12.4247 16.3610 16.3610 17.0867
18.3674
k =-0.1526-0.2643 0.2802 ( 522 PWs) bands (ev):
-3.6506 3.1508 8.1477 11.7357 11.8248 12.9727 14.5726 18.5397
18.9232
k = 0.3052 0.5286-0.0560 ( 520 PWs) bands (ev):
-1.6112 -0.1230 8.9153 9.2315 10.5642 13.8439 15.7821 16.8568
22.1180
k = 0.1526 0.2643 0.0560 ( 525 PWs) bands (ev):
-4.3993 5.1407 8.7475 9.7725 11.8684 15.4652 17.1160 17.2123
17.8534
k =-0.3052-0.0000 0.3922 ( 519 PWs) bands (ev):
-2.9315 3.9808 7.1572 7.4397 8.3308 15.3062 18.0294 18.7236
19.0078
k = 0.1526 0.7929 0.0560 ( 510 PWs) bands (ev):
-0.3927 0.9428 4.4356 5.9993 11.0497 15.1749 17.2906 20.9160
21.7256
k = 0.0000 0.5286 0.1681 ( 521 PWs) bands (ev):
-2.3075 1.6803 6.5178 8.0131 11.8447 14.2297 17.6959 18.3678
19.3066
k = 0.6104 0.0000-0.2802 ( 510 PWs) bands (ev):
-1.1830 3.0636 3.8507 6.7839 7.7353 14.7766 19.5453 20.3418
23.1052
k = 0.0000-0.0000 0.5043 ( 522 PWs) bands (ev):
-2.8288 1.6411 10.2889 10.2889 12.3312 12.3312 13.0491 14.4185
22.4394
k = 0.4578 0.7929 0.1681 ( 520 PWs) bands (ev):
-0.6921 0.4678 5.0867 8.4449 9.8219 14.8138 17.0238 19.9812
21.1606
the Fermi energy is 12.3808 ev
! total energy = -25.42424543 Ry
estimated scf accuracy < 5.9E-09 Ry
smearing contrib. (-TS) = -0.00000165 Ry
internal energy E=F+TS = -25.42424378 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 -0.00000000 0.00061573
atom 2 type 1 force = -0.00000000 0.00000000 -0.00061573
Total force = 0.000871 Total SCF correction = 0.000004
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 394.29
0.00258681 0.00000000 -0.00000000 380.53 0.00 -0.00
-0.00000000 0.00258681 -0.00000000 -0.00 380.53 -0.00
-0.00000000 -0.00000000 0.00286734 -0.00 -0.00 421.80
Entering Dynamics; it = 7 time = 0.04354 pico-seconds
new lattice vectors (alat unit) :
0.523763638 -0.000000000 0.739433039
-0.261881669 0.453592558 0.739433071
-0.261881669 -0.453592558 0.739433071
new unit-cell volume = 181.5674 (a.u.)^3
new positions in cryst coord
As 0.250076371 0.250076379 0.250076379
As -0.250076371 -0.250076379 -0.250076379
new positions in cart coord (alat unit)
As 0.000000071 0.000000000 0.554744220
As -0.000000071 -0.000000000 -0.554744220
Ekin = 0.01482894 Ry T = 2759.7 K Etot = -24.73474869
new unit-cell volume = 181.56739 a.u.^3 ( 26.90551 Ang^3 )
density = 9.24527 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.523763638 -0.000000000 0.739433039
-0.261881669 0.453592558 0.739433071
-0.261881669 -0.453592558 0.739433071
ATOMIC_POSITIONS (crystal)
As 0.2500763707 0.2500763786 0.2500763786
As -0.2500763707 -0.2500763786 -0.2500763786
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.06778, renormalised to 10.00000
total cpu time spent up to now is 1.8 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.2
total cpu time spent up to now is 1.8 secs
total energy = -25.36346603 Ry
estimated scf accuracy < 0.00149593 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.50E-05, avg # of iterations = 3.3
total cpu time spent up to now is 1.9 secs
total energy = -25.36527913 Ry
estimated scf accuracy < 0.00030363 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.04E-06, avg # of iterations = 1.0
total cpu time spent up to now is 1.9 secs
total energy = -25.36526273 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 1.9 secs
total energy = -25.36526888 Ry
estimated scf accuracy < 0.00000083 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.30E-09, avg # of iterations = 2.4
total cpu time spent up to now is 2.0 secs
total energy = -25.36526898 Ry
estimated scf accuracy < 0.00000022 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 2.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1690 ( 531 PWs) bands (ev):
-4.5366 8.9922 11.6538 11.6538 14.8971 18.2009 18.2009 19.3524
19.6814
k =-0.1591-0.2756 0.2817 ( 522 PWs) bands (ev):
-3.0130 4.5144 8.9830 13.3299 13.4153 14.8043 16.8602 20.3016
20.9831
k = 0.3182 0.5512-0.0563 ( 520 PWs) bands (ev):
-0.7153 0.8356 9.8750 10.6173 12.1909 15.4111 17.7608 18.3503
23.2775
k = 0.1591 0.2756 0.0563 ( 525 PWs) bands (ev):
-3.7797 6.7307 10.2153 11.0634 13.2402 17.4487 18.2724 18.9234
19.8956
k =-0.3182 0.0000 0.3944 ( 519 PWs) bands (ev):
-2.2629 5.1597 8.3878 8.8420 9.7416 16.5577 20.2017 21.2205
21.8576
k = 0.1591 0.8267 0.0563 ( 510 PWs) bands (ev):
0.5718 2.1359 5.3619 6.8065 12.5738 17.2155 18.9747 22.9920
23.7664
k = 0.0000 0.5512 0.1690 ( 521 PWs) bands (ev):
-1.4933 2.9299 7.5617 9.1318 13.2005 15.6458 19.4329 20.5968
21.5843
k = 0.6364 0.0000-0.2817 ( 510 PWs) bands (ev):
-0.2148 4.3521 4.5942 8.0913 9.0038 15.8033 21.5773 22.7451
25.6594
k = 0.0000 0.0000 0.5071 ( 522 PWs) bands (ev):
-2.2376 2.4122 11.9695 11.9695 14.0562 14.0562 15.4576 16.7868
24.4887
k = 0.4773 0.8267 0.1690 ( 520 PWs) bands (ev):
0.0562 1.3659 6.1299 9.8659 11.5722 16.8143 19.7025 21.9543
23.2166
the Fermi energy is 14.3699 ev
! total energy = -25.36526901 Ry
estimated scf accuracy < 0.00000001 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.36526901 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00041668
atom 2 type 1 force = 0.00000000 0.00000000 0.00041668
Total force = 0.000589 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 660.00
0.00451654 -0.00000000 -0.00000000 664.41 -0.00 -0.00
-0.00000000 0.00451654 0.00000000 -0.00 664.41 0.00
-0.00000000 0.00000000 0.00442673 -0.00 0.00 651.19
Entering Dynamics; it = 8 time = 0.05080 pico-seconds
new lattice vectors (alat unit) :
0.536643686 -0.000000000 0.757273312
-0.268321698 0.464747009 0.757273350
-0.268321698 -0.464747009 0.757273350
new unit-cell volume = 195.2059 (a.u.)^3
new positions in cryst coord
As 0.250066814 0.250066822 0.250066822
As -0.250066814 -0.250066822 -0.250066822
new positions in cart coord (alat unit)
As 0.000000068 0.000000000 0.568106805
As -0.000000068 -0.000000000 -0.568106805
Ekin = 0.01401547 Ry T = 2435.7 K Etot = -24.73411854
new unit-cell volume = 195.20593 a.u.^3 ( 28.92653 Ang^3 )
density = 8.59933 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.536643686 -0.000000000 0.757273312
-0.268321698 0.464747009 0.757273350
-0.268321698 -0.464747009 0.757273350
ATOMIC_POSITIONS (crystal)
As 0.2500668142 0.2500668221 0.2500668221
As -0.2500668142 -0.2500668221 -0.2500668221
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.69865, renormalised to 10.00000
total cpu time spent up to now is 2.0 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.2
total cpu time spent up to now is 2.1 secs
WARNING: integrated charge= 10.00111789, expected= 10.00000000
total energy = -25.41287976 Ry
estimated scf accuracy < 0.00034012 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.40E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.1 secs
WARNING: integrated charge= 10.00071143, expected= 10.00000000
total energy = -25.41543988 Ry
estimated scf accuracy < 0.00029165 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.92E-06, avg # of iterations = 1.0
total cpu time spent up to now is 2.2 secs
WARNING: integrated charge= 9.99991511, expected= 10.00000000
total energy = -25.41539776 Ry
estimated scf accuracy < 0.00008926 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.93E-07, avg # of iterations = 2.0
total cpu time spent up to now is 2.2 secs
WARNING: integrated charge= 10.00005552, expected= 10.00000000
total energy = -25.41540806 Ry
estimated scf accuracy < 0.00000597 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.97E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.2 secs
WARNING: integrated charge= 9.99999271, expected= 10.00000000
total energy = -25.41540876 Ry
estimated scf accuracy < 0.00000049 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.93E-09, avg # of iterations = 1.5
total cpu time spent up to now is 2.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1651 ( 531 PWs) bands (ev):
-4.9897 7.6625 10.4706 10.4706 12.9254 16.7190 16.7190 17.6768
18.4333
k =-0.1553-0.2690 0.2751 ( 522 PWs) bands (ev):
-3.5474 3.4728 8.0242 12.1339 12.1508 13.4303 15.0668 18.6045
19.5598
k = 0.3106 0.5379-0.0550 ( 520 PWs) bands (ev):
-1.3874 0.0679 8.8499 9.5745 10.9358 14.0807 16.1120 16.7107
21.7412
k = 0.1553 0.2690 0.0550 ( 525 PWs) bands (ev):
-4.2732 5.5182 9.1660 9.8511 12.0266 15.6572 17.0250 17.3947
18.1975
k =-0.3106 0.0000 0.3852 ( 519 PWs) bands (ev):
-2.8482 4.0271 7.4428 7.8962 8.5956 15.5331 18.5720 19.4199
19.7843
k = 0.1553 0.8069 0.0550 ( 510 PWs) bands (ev):
-0.2405 1.2291 4.6493 5.9967 11.2617 15.6647 17.7723 21.1139
22.2284
k = 0.0000 0.5379 0.1651 ( 521 PWs) bands (ev):
-2.1219 1.9796 6.7004 8.1471 11.8726 14.2445 18.0037 18.8863
19.7898
k = 0.6211 0.0000-0.2751 ( 510 PWs) bands (ev):
-0.9849 3.2584 3.9321 7.1983 7.9003 14.8192 19.8182 20.7928
23.4603
k = 0.0000 0.0000 0.4952 ( 522 PWs) bands (ev):
-2.8132 1.5512 10.8229 10.8229 12.8230 12.8230 13.8249 15.1758
22.6843
k = 0.4659 0.8069 0.1651 ( 520 PWs) bands (ev):
-0.6659 0.5115 5.3672 8.8736 10.3255 15.3505 17.8499 20.4456
21.3788
the Fermi energy is 12.8760 ev
! total energy = -25.41540880 Ry
estimated scf accuracy < 2.5E-09 Ry
smearing contrib. (-TS) = 0.00001173 Ry
internal energy E=F+TS = -25.41542054 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.00025955
atom 2 type 1 force = 0.00000000 0.00000000 0.00025955
Total force = 0.000367 Total SCF correction = 0.000001
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 435.66
0.00300156 -0.00000000 -0.00000000 441.55 -0.00 -0.00
-0.00000000 0.00300156 0.00000000 -0.00 441.55 0.00
-0.00000000 0.00000000 0.00288145 -0.00 0.00 423.88
Entering Dynamics; it = 9 time = 0.05805 pico-seconds
new lattice vectors (alat unit) :
0.533165983 -0.000000000 0.752291201
-0.266582852 0.461735230 0.752291240
-0.266582852 -0.461735230 0.752291240
new unit-cell volume = 191.4164 (a.u.)^3
new positions in cryst coord
As 0.250052534 0.250052542 0.250052542
As -0.250052534 -0.250052542 -0.250052542
new positions in cart coord (alat unit)
As 0.000000065 0.000000000 0.564336995
As -0.000000065 -0.000000000 -0.564336995
Ekin = 0.00327819 Ry T = 2145.7 K Etot = -24.74863913
new unit-cell volume = 191.41641 a.u.^3 ( 28.36499 Ang^3 )
density = 8.76957 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.533165983 -0.000000000 0.752291201
-0.266582852 0.461735230 0.752291240
-0.266582852 -0.461735230 0.752291240
ATOMIC_POSITIONS (crystal)
As 0.2500525341 0.2500525420 0.2500525420
As -0.2500525341 -0.2500525420 -0.2500525420
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.80204, renormalised to 10.00000
total cpu time spent up to now is 2.3 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.3
total cpu time spent up to now is 2.3 secs
total energy = -25.40345290 Ry
estimated scf accuracy < 0.00004768 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.77E-07, avg # of iterations = 3.0
total cpu time spent up to now is 2.4 secs
total energy = -25.40353994 Ry
estimated scf accuracy < 0.00001829 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.83E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.4 secs
total energy = -25.40353821 Ry
estimated scf accuracy < 0.00000419 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.19E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1662 ( 531 PWs) bands (ev):
-4.8700 8.0229 10.7808 10.7808 13.4360 17.1117 17.1117 18.1187
18.7631
k =-0.1563-0.2707 0.2769 ( 522 PWs) bands (ev):
-3.4057 3.7500 8.2791 12.4586 12.4745 13.7929 15.5409 19.0560
19.9305
k = 0.3126 0.5414-0.0554 ( 520 PWs) bands (ev):
-1.2092 0.2721 9.1223 9.8491 11.2667 14.4330 16.5488 17.1489
22.1512
k = 0.1563 0.2707 0.0554 ( 525 PWs) bands (ev):
-4.1427 5.8419 9.4416 10.1708 12.3482 16.1457 17.3405 17.8012
18.6472
k =-0.3126 0.0000 0.3877 ( 519 PWs) bands (ev):
-2.6926 4.3313 7.6915 8.1441 8.8949 15.8044 19.0032 19.8948
20.3290
k = 0.1563 0.8122 0.0554 ( 510 PWs) bands (ev):
-0.0244 1.4700 4.8363 6.2111 11.6079 16.0738 18.0887 21.6206
22.6302
k = 0.0000 0.5414 0.1662 ( 521 PWs) bands (ev):
-1.9552 2.2321 6.9273 8.4074 12.2247 14.6172 18.4008 19.3180
20.2650
k = 0.6252 0.0000-0.2769 ( 510 PWs) bands (ev):
-0.7806 3.5511 4.1065 7.4324 8.1886 15.0808 20.2856 21.3096
24.0438
k = 0.0000 0.0000 0.4985 ( 522 PWs) bands (ev):
-2.6598 1.7825 11.1238 11.1238 13.1476 13.1476 14.2544 15.5993
23.1578
k = 0.4689 0.8122 0.1662 ( 520 PWs) bands (ev):
-0.4729 0.7397 5.5671 9.1341 10.6529 15.7360 18.3376 20.8528
21.8579
the Fermi energy is 13.2985 ev
! total energy = -25.40353870 Ry
estimated scf accuracy < 0.00000007 Ry
smearing contrib. (-TS) = 0.00001102 Ry
internal energy E=F+TS = -25.40354971 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.00022614
atom 2 type 1 force = 0.00000000 0.00000000 0.00022614
Total force = 0.000320 Total SCF correction = 0.000003
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 489.77
0.00336717 -0.00000000 -0.00000000 495.33 -0.00 -0.00
-0.00000000 0.00336717 0.00000000 -0.00 495.33 0.00
-0.00000000 0.00000000 0.00325378 -0.00 0.00 478.65
Entering Dynamics; it = 10 time = 0.06531 pico-seconds
new lattice vectors (alat unit) :
0.529336840 -0.000000000 0.750351395
-0.264668292 0.458419095 0.750351438
-0.264668292 -0.458419095 0.750351438
new unit-cell volume = 188.1903 (a.u.)^3
new positions in cryst coord
As 0.250033515 0.250033522 0.250033522
As -0.250033515 -0.250033522 -0.250033522
new positions in cart coord (alat unit)
As 0.000000060 0.000000000 0.562839023
As -0.000000060 -0.000000000 -0.562839023
Ekin = 0.00064096 Ry T = 1909.8 K Etot = -24.75228659
new unit-cell volume = 188.19031 a.u.^3 ( 27.88693 Ang^3 )
density = 8.91991 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.529336840 -0.000000000 0.750351395
-0.264668292 0.458419095 0.750351438
-0.264668292 -0.458419095 0.750351438
ATOMIC_POSITIONS (crystal)
As 0.2500335146 0.2500335225 0.2500335225
As -0.2500335146 -0.2500335225 -0.2500335225
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.82858, renormalised to 10.00000
total cpu time spent up to now is 2.4 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.3
total cpu time spent up to now is 2.5 secs
total energy = -25.39210197 Ry
estimated scf accuracy < 0.00003383 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.38E-07, avg # of iterations = 3.0
total cpu time spent up to now is 2.5 secs
total energy = -25.39216466 Ry
estimated scf accuracy < 0.00001345 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.34E-07, avg # of iterations = 1.0
total cpu time spent up to now is 2.5 secs
total energy = -25.39216337 Ry
estimated scf accuracy < 0.00000313 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.13E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1666 ( 531 PWs) bands (ev):
-4.7660 8.2803 11.0894 11.0894 13.9098 17.4631 17.4631 18.5391
19.0112
k =-0.1574-0.2727 0.2776 ( 522 PWs) bands (ev):
-3.2826 4.0055 8.4586 12.7457 12.7872 14.1341 15.9680 19.4095
20.3112
k = 0.3149 0.5454-0.0555 ( 520 PWs) bands (ev):
-1.0418 0.4546 9.3234 10.1083 11.5714 14.7366 16.9284 17.4623
22.4146
k = 0.1574 0.2727 0.0555 ( 525 PWs) bands (ev):
-4.0250 6.1403 9.7122 10.4250 12.6177 16.5338 17.5734 18.1385
19.0395
k =-0.3149 0.0000 0.3887 ( 519 PWs) bands (ev):
-2.5617 4.5646 7.9228 8.3985 9.1685 16.0446 19.4085 20.3535
20.8539
k = 0.1574 0.8180 0.0555 ( 510 PWs) bands (ev):
0.1619 1.6940 5.0108 6.3762 11.9014 16.4530 18.4018 22.0247
22.9404
k = 0.0000 0.5454 0.1666 ( 521 PWs) bands (ev):
-1.8018 2.4668 7.1273 8.6267 12.4951 14.9046 18.7383 19.7322
20.6956
k = 0.6297 0.0000-0.2776 ( 510 PWs) bands (ev):
-0.5963 3.7991 4.2525 7.6703 8.4363 15.2898 20.6778 21.7625
24.5262
k = 0.0000 0.0000 0.4998 ( 522 PWs) bands (ev):
-2.5399 1.9459 11.4295 11.4295 13.4655 13.4655 14.6929 16.0285
23.5550
k = 0.4723 0.8180 0.1666 ( 520 PWs) bands (ev):
-0.3218 0.9190 5.7619 9.3943 10.9747 16.1057 18.8254 21.1901
22.2933
the Fermi energy is 13.6915 ev
! total energy = -25.39216373 Ry
estimated scf accuracy < 0.00000005 Ry
smearing contrib. (-TS) = 0.00000006 Ry
internal energy E=F+TS = -25.39216379 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 -0.00015660
atom 2 type 1 force = 0.00000000 -0.00000000 0.00015660
Total force = 0.000221 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 540.95
0.00373325 0.00000000 -0.00000000 549.18 0.00 -0.00
0.00000000 0.00373325 -0.00000000 0.00 549.18 -0.00
-0.00000000 -0.00000000 0.00356550 -0.00 -0.00 524.50
Entering Dynamics; it = 11 time = 0.07257 pico-seconds
new lattice vectors (alat unit) :
0.532796695 -0.000000000 0.751414582
-0.266398215 0.461415417 0.751414625
-0.266398215 -0.461415417 0.751414625
new unit-cell volume = 190.9286 (a.u.)^3
new positions in cryst coord
As 0.250011142 0.250011150 0.250011150
As -0.250011142 -0.250011150 -0.250011150
new positions in cart coord (alat unit)
As 0.000000062 0.000000000 0.563586086
As -0.000000062 -0.000000000 -0.563586086
Ekin = 0.00029886 Ry T = 1719.8 K Etot = -24.75221901
new unit-cell volume = 190.92860 a.u.^3 ( 28.29270 Ang^3 )
density = 8.79198 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.532796695 -0.000000000 0.751414582
-0.266398215 0.461415417 0.751414625
-0.266398215 -0.461415417 0.751414625
ATOMIC_POSITIONS (crystal)
As 0.2500111419 0.2500111497 0.2500111497
As -0.2500111419 -0.2500111497 -0.2500111497
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.14341, renormalised to 10.00000
total cpu time spent up to now is 2.6 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.2
total cpu time spent up to now is 2.6 secs
total energy = -25.40186596 Ry
estimated scf accuracy < 0.00001988 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.99E-07, avg # of iterations = 3.0
total cpu time spent up to now is 2.7 secs
total energy = -25.40191003 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 2.7 secs
total energy = -25.40190886 Ry
estimated scf accuracy < 0.00000266 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.66E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1664 ( 531 PWs) bands (ev):
-4.8533 8.0763 10.8191 10.8191 13.5033 17.1634 17.1634 18.1746
18.8106
k =-0.1564-0.2709 0.2773 ( 522 PWs) bands (ev):
-3.3862 3.7860 8.3177 12.5008 12.5164 13.8390 15.6031 19.1204
19.9746
k = 0.3128 0.5418-0.0555 ( 520 PWs) bands (ev):
-1.1862 0.2993 9.1625 9.8841 11.3097 14.4807 16.6073 17.2140
22.2148
k = 0.1564 0.2709 0.0555 ( 525 PWs) bands (ev):
-4.1251 5.8838 9.4759 10.2165 12.3924 16.2141 17.3873 17.8572
18.7074
k =-0.3128 0.0000 0.3882 ( 519 PWs) bands (ev):
-2.6708 4.3753 7.7236 8.1739 8.9344 15.8396 19.0582 19.9542
20.3977
k = 0.1564 0.8127 0.0555 ( 510 PWs) bands (ev):
0.0051 1.5013 4.8605 6.2421 11.6554 16.1267 18.1270 21.6915
22.6880
k = 0.0000 0.5418 0.1664 ( 521 PWs) bands (ev):
-1.9333 2.2649 6.9577 8.4431 12.2757 14.6708 18.4523 19.3744
20.3271
k = 0.6256 0.0000-0.2773 ( 510 PWs) bands (ev):
-0.7534 3.5912 4.1306 7.4607 8.2283 15.1170 20.3498 21.3788
24.1247
k = 0.0000 0.0000 0.4991 ( 522 PWs) bands (ev):
-2.6375 1.8174 11.1602 11.1602 13.1879 13.1879 14.3057 15.6501
23.2229
k = 0.4692 0.8127 0.1664 ( 520 PWs) bands (ev):
-0.4450 0.7725 5.5921 9.1661 10.6934 15.7847 18.3970 20.9073
21.9218
the Fermi energy is 13.3515 ev
! total energy = -25.40190916 Ry
estimated scf accuracy < 0.00000005 Ry
smearing contrib. (-TS) = 0.00000558 Ry
internal energy E=F+TS = -25.40191474 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00004831
atom 2 type 1 force = 0.00000000 0.00000000 0.00004831
Total force = 0.000068 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 497.12
0.00341439 0.00000000 -0.00000000 502.27 0.00 -0.00
0.00000000 0.00341439 0.00000000 0.00 502.27 0.00
-0.00000000 0.00000000 0.00330924 -0.00 0.00 486.81
Entering Dynamics; it = 12 time = 0.07982 pico-seconds
new lattice vectors (alat unit) :
0.532949012 0.000000000 0.750170013
-0.266474378 0.461547327 0.750170059
-0.266474378 -0.461547327 0.750170059
new unit-cell volume = 190.7214 (a.u.)^3
new positions in cryst coord
As 0.249987736 0.249987744 0.249987744
As -0.249987736 -0.249987744 -0.249987744
new positions in cart coord (alat unit)
As 0.000000060 0.000000000 0.562599944
As -0.000000060 -0.000000000 -0.562599944
Ekin = 0.00000208 Ry T = 1563.5 K Etot = -24.75295397
new unit-cell volume = 190.72136 a.u.^3 ( 28.26199 Ang^3 )
density = 8.80153 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.532949012 0.000000000 0.750170013
-0.266474378 0.461547327 0.750170059
-0.266474378 -0.461547327 0.750170059
ATOMIC_POSITIONS (crystal)
As 0.2499877358 0.2499877436 0.2499877436
As -0.2499877358 -0.2499877436 -0.2499877436
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.98913, renormalised to 10.00000
total cpu time spent up to now is 2.8 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.14E-09, avg # of iterations = 2.3
total cpu time spent up to now is 2.8 secs
total energy = -25.40122862 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.71E-09, avg # of iterations = 3.0
total cpu time spent up to now is 2.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1666 ( 531 PWs) bands (ev):
-4.8458 8.1188 10.8227 10.8227 13.5258 17.1832 17.1832 18.1870
18.8467
k =-0.1564-0.2708 0.2777 ( 522 PWs) bands (ev):
-3.3774 3.7965 8.3507 12.5142 12.5285 13.8506 15.6257 19.1636
19.9748
k = 0.3127 0.5417-0.0555 ( 520 PWs) bands (ev):
-1.1805 0.3095 9.1940 9.8928 11.3231 14.5033 16.6339 17.2679
22.2780
k = 0.1564 0.2708 0.0555 ( 525 PWs) bands (ev):
-4.1187 5.8958 9.4804 10.2462 12.4163 16.2564 17.4260 17.8884
18.7342
k =-0.3127 0.0000 0.3888 ( 519 PWs) bands (ev):
-2.6595 4.4055 7.7329 8.1734 8.9487 15.8543 19.0718 19.9644
20.4106
k = 0.1564 0.8125 0.0555 ( 510 PWs) bands (ev):
0.0188 1.5098 4.8674 6.2642 11.6798 16.1420 18.1311 21.7350
22.7302
k = 0.0000 0.5417 0.1666 ( 521 PWs) bands (ev):
-1.9266 2.2738 6.9707 8.4621 12.3117 14.7084 18.4745 19.3904
20.3487
k = 0.6255 0.0000-0.2777 ( 510 PWs) bands (ev):
-0.7436 3.6108 4.1438 7.4613 8.2484 15.1405 20.3835 21.4086
24.1693
k = 0.0000 0.0000 0.4999 ( 522 PWs) bands (ev):
-2.6226 1.8464 11.1608 11.1608 13.1933 13.1933 14.3057 15.6512
23.2587
k = 0.4691 0.8125 0.1666 ( 520 PWs) bands (ev):
-0.4266 0.7939 5.5962 9.1685 10.6986 15.7943 18.4009 20.9341
21.9479
the Fermi energy is 13.3650 ev
! total energy = -25.40122891 Ry
estimated scf accuracy < 0.00000005 Ry
smearing contrib. (-TS) = 0.00000346 Ry
internal energy E=F+TS = -25.40123237 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00005338
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00005338
Total force = 0.000075 Total SCF correction = 0.000001
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 500.50
0.00342839 0.00000000 -0.00000000 504.33 0.00 -0.00
0.00000000 0.00342839 0.00000000 0.00 504.33 0.00
-0.00000000 0.00000000 0.00335011 -0.00 0.00 492.82
Entering Dynamics; it = 13 time = 0.08708 pico-seconds
new lattice vectors (alat unit) :
0.533395373 0.000000000 0.748252211
-0.266697567 0.461933887 0.748252264
-0.266697567 -0.461933887 0.748252264
new unit-cell volume = 190.5526 (a.u.)^3
new positions in cryst coord
As 0.249988582 0.249988590 0.249988590
As -0.249988582 -0.249988590 -0.249988590
new positions in cart coord (alat unit)
As 0.000000056 0.000000000 0.561163566
As -0.000000056 -0.000000000 -0.561163566
Ekin = 0.00002892 Ry T = 1433.3 K Etot = -24.75295124
new unit-cell volume = 190.55258 a.u.^3 ( 28.23698 Ang^3 )
density = 8.80933 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.533395373 0.000000000 0.748252211
-0.266697567 0.461933887 0.748252264
-0.266697567 -0.461933887 0.748252264
ATOMIC_POSITIONS (crystal)
As 0.2499885822 0.2499885900 0.2499885900
As -0.2499885822 -0.2499885900 -0.2499885900
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.99114, renormalised to 10.00000
total cpu time spent up to now is 2.9 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.97E-09, avg # of iterations = 1.9
total cpu time spent up to now is 2.9 secs
total energy = -25.40067657 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.90E-09, avg # of iterations = 2.3
total cpu time spent up to now is 3.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1671 ( 531 PWs) bands (ev):
-4.8390 8.1743 10.8126 10.8126 13.5376 17.1973 17.1973 18.1854
18.8925
k =-0.1562-0.2706 0.2784 ( 522 PWs) bands (ev):
-3.3696 3.8001 8.3953 12.5213 12.5320 13.8518 15.6399 19.2156
19.9560
k = 0.3125 0.5412-0.0557 ( 520 PWs) bands (ev):
-1.1800 0.3166 9.2348 9.8935 11.3291 14.5246 16.6576 17.3392
22.3673
k = 0.1562 0.2706 0.0557 ( 525 PWs) bands (ev):
-4.1146 5.8998 9.4738 10.2808 12.4413 16.3038 17.4776 17.9217
18.7577
k =-0.3125 0.0000 0.3898 ( 519 PWs) bands (ev):
-2.6480 4.4423 7.7362 8.1596 8.9579 15.8660 19.0730 19.9571
20.4039
k = 0.1562 0.8118 0.0557 ( 510 PWs) bands (ev):
0.0313 1.5120 4.8698 6.2917 11.7042 16.1471 18.1220 21.7843
22.7831
k = 0.0000 0.5412 0.1671 ( 521 PWs) bands (ev):
-1.9238 2.2762 6.9817 8.4818 12.3560 14.7547 18.4929 19.3952
20.3616
k = 0.6249 0.0000-0.2784 ( 510 PWs) bands (ev):
-0.7374 3.6299 4.1579 7.4499 8.2682 15.1683 20.4179 21.4331
24.2156
k = 0.0000 0.0000 0.5012 ( 522 PWs) bands (ev):
-2.6047 1.8851 11.1461 11.1461 13.1858 13.1858 14.2830 15.6308
23.2963
k = 0.4687 0.8118 0.1671 ( 520 PWs) bands (ev):
-0.4045 0.8193 5.5930 9.1591 10.6905 15.7907 18.3817 20.9585
21.9697
the Fermi energy is 13.3668 ev
! total energy = -25.40067678 Ry
estimated scf accuracy < 0.00000004 Ry
smearing contrib. (-TS) = 0.00000191 Ry
internal energy E=F+TS = -25.40067869 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00005010
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00005010
Total force = 0.000071 Total SCF correction = 0.000001
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 503.41
0.00343316 0.00000000 -0.00000000 505.03 0.00 -0.00
0.00000000 0.00343316 0.00000000 0.00 505.03 0.00
-0.00000000 0.00000000 0.00340004 -0.00 0.00 500.16
Entering Dynamics; it = 14 time = 0.09434 pico-seconds
new lattice vectors (alat unit) :
0.534186074 0.000000000 0.748325000
-0.267092929 0.462618654 0.748325058
-0.267092929 -0.462618654 0.748325058
new unit-cell volume = 191.1365 (a.u.)^3
new positions in cryst coord
As 0.249990485 0.249990493 0.249990493
As -0.249990485 -0.249990493 -0.249990493
new positions in cart coord (alat unit)
As 0.000000050 0.000000000 0.561222431
As -0.000000050 -0.000000000 -0.561222431
Ekin = 0.00005104 Ry T = 1323.2 K Etot = -24.75295070
new unit-cell volume = 191.13654 a.u.^3 ( 28.32351 Ang^3 )
density = 8.78241 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.534186074 0.000000000 0.748325000
-0.267092929 0.462618654 0.748325058
-0.267092929 -0.462618654 0.748325058
ATOMIC_POSITIONS (crystal)
As 0.2499904853 0.2499904932 0.2499904932
As -0.2499904853 -0.2499904932 -0.2499904932
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.03055, renormalised to 10.00000
total cpu time spent up to now is 3.0 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.67E-09, avg # of iterations = 1.8
total cpu time spent up to now is 3.1 secs
total energy = -25.40266019 Ry
estimated scf accuracy < 0.00000091 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.09E-09, avg # of iterations = 3.0
total cpu time spent up to now is 3.1 secs
total energy = -25.40266221 Ry
estimated scf accuracy < 0.00000048 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.77E-09, avg # of iterations = 1.0
total cpu time spent up to now is 3.1 secs
total energy = -25.40266216 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.24E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1670 ( 531 PWs) bands (ev):
-4.8575 8.1330 10.7535 10.7535 13.4518 17.1337 17.1337 18.1066
18.8526
k =-0.1560-0.2702 0.2784 ( 522 PWs) bands (ev):
-3.3916 3.7527 8.3681 12.4689 12.4738 13.7882 15.5616 19.1569
19.8831
k = 0.3120 0.5404-0.0557 ( 520 PWs) bands (ev):
-1.2113 0.2834 9.2031 9.8452 11.2730 14.4709 16.5900 17.2907
22.3311
k = 0.1560 0.2702 0.0557 ( 525 PWs) bands (ev):
-4.1361 5.8444 9.4223 10.2380 12.3946 16.2371 17.4412 17.8635
18.6877
k =-0.3120 0.0000 0.3898 ( 519 PWs) bands (ev):
-2.6709 4.4032 7.6934 8.1101 8.9087 15.8230 18.9975 19.8702
20.3048
k = 0.1560 0.8106 0.0557 ( 510 PWs) bands (ev):
-0.0018 1.4703 4.8376 6.2648 11.6526 16.0766 18.0628 21.7149
22.7333
k = 0.0000 0.5404 0.1670 ( 521 PWs) bands (ev):
-1.9522 2.2326 6.9458 8.4437 12.3114 14.7075 18.4327 19.3185
20.2830
k = 0.6240 0.0000-0.2784 ( 510 PWs) bands (ev):
-0.7710 3.5859 4.1326 7.4038 8.2250 15.1336 20.3491 21.3513
24.1306
k = 0.0000 0.0000 0.5011 ( 522 PWs) bands (ev):
-2.6247 1.8598 11.0869 11.0869 13.1254 13.1254 14.1981 15.5477
23.2274
k = 0.4680 0.8106 0.1670 ( 520 PWs) bands (ev):
-0.4298 0.7892 5.5563 9.1091 10.6292 15.7210 18.2878 20.8953
21.8951
the Fermi energy is 13.2941 ev
! total energy = -25.40266217 Ry
estimated scf accuracy < 2.1E-09 Ry
smearing contrib. (-TS) = 0.00000412 Ry
internal energy E=F+TS = -25.40266629 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00004096
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00004096
Total force = 0.000058 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 494.50
0.00336730 0.00000000 -0.00000000 495.35 0.00 -0.00
0.00000000 0.00336730 0.00000000 0.00 495.35 0.00
-0.00000000 -0.00000000 0.00334999 -0.00 -0.00 492.80
Entering Dynamics; it = 15 time = 0.10159 pico-seconds
new lattice vectors (alat unit) :
0.533810030 0.000000000 0.747653416
-0.266904904 0.462292991 0.747653475
-0.266904904 -0.462292991 0.747653475
new unit-cell volume = 190.6962 (a.u.)^3
new positions in cryst coord
As 0.249993248 0.249993256 0.249993256
As -0.249993248 -0.249993256 -0.249993256
new positions in cart coord (alat unit)
As 0.000000051 0.000000000 0.560724958
As -0.000000051 -0.000000000 -0.560724958
Ekin = 0.00002056 Ry T = 1228.7 K Etot = -24.75298172
new unit-cell volume = 190.69623 a.u.^3 ( 28.25827 Ang^3 )
density = 8.80269 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.533810030 0.000000000 0.747653416
-0.266904904 0.462292991 0.747653475
-0.266904904 -0.462292991 0.747653475
ATOMIC_POSITIONS (crystal)
As 0.2499932478 0.2499932556 0.2499932556
As -0.2499932478 -0.2499932556 -0.2499932556
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.97691, renormalised to 10.00000
total cpu time spent up to now is 3.2 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.96E-09, avg # of iterations = 2.1
total cpu time spent up to now is 3.2 secs
total energy = -25.40117091 Ry
estimated scf accuracy < 0.00000066 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.56E-09, avg # of iterations = 3.0
total cpu time spent up to now is 3.3 secs
total energy = -25.40117212 Ry
estimated scf accuracy < 0.00000026 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.60E-09, avg # of iterations = 1.0
total cpu time spent up to now is 3.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1672 ( 531 PWs) bands (ev):
-4.8429 8.1785 10.7895 10.7895 13.5124 17.1804 17.1804 18.1583
18.8938
k =-0.1561-0.2704 0.2786 ( 522 PWs) bands (ev):
-3.3744 3.7853 8.4008 12.5060 12.5135 13.8307 15.6180 19.2128
19.9251
k = 0.3122 0.5408-0.0557 ( 520 PWs) bands (ev):
-1.1903 0.3079 9.2375 9.8774 11.3121 14.5134 16.6424 17.3461
22.3842
k = 0.1561 0.2704 0.0557 ( 525 PWs) bands (ev):
-4.1204 5.8825 9.4543 10.2776 12.4337 16.2965 17.4822 17.9130
18.7417
k =-0.3122 0.0000 0.3901 ( 519 PWs) bands (ev):
-2.6518 4.4412 7.7228 8.1385 8.9443 15.8552 19.0479 19.9253
20.3681
k = 0.1561 0.8112 0.0557 ( 510 PWs) bands (ev):
0.0244 1.4987 4.8597 6.2917 11.6947 16.1248 18.0990 21.7768
22.7836
k = 0.0000 0.5408 0.1672 ( 521 PWs) bands (ev):
-1.9323 2.2623 6.9731 8.4754 12.3554 14.7539 18.4786 19.3707
20.3393
k = 0.6244 0.0000-0.2786 ( 510 PWs) bands (ev):
-0.7466 3.6214 4.1540 7.4307 8.2600 15.1657 20.4058 21.4133
24.2017
k = 0.0000 0.0000 0.5016 ( 522 PWs) bands (ev):
-2.6055 1.8893 11.1213 11.1213 13.1630 13.1630 14.2468 15.5960
23.2851
k = 0.4683 0.8112 0.1672 ( 520 PWs) bands (ev):
-0.4057 0.8176 5.5796 9.1391 10.6671 15.7659 18.3436 20.9445
21.9520
the Fermi energy is 13.3428 ev
! total energy = -25.40117210 Ry
estimated scf accuracy < 0.00000006 Ry
smearing contrib. (-TS) = 0.00000206 Ry
internal energy E=F+TS = -25.40117416 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00002950
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00002950
Total force = 0.000042 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 501.20
0.00341150 0.00000000 -0.00000000 501.85 0.00 -0.00
0.00000000 0.00341150 0.00000000 0.00 501.85 0.00
-0.00000000 0.00000000 0.00339822 -0.00 0.00 499.90
Entering Dynamics; it = 16 time = 0.10885 pico-seconds
new lattice vectors (alat unit) :
0.533934803 0.000000000 0.746972250
-0.266967292 0.462401047 0.746972312
-0.266967292 -0.462401047 0.746972312
new unit-cell volume = 190.6116 (a.u.)^3
new positions in cryst coord
As 0.249996635 0.249996643 0.249996643
As -0.249996635 -0.249996643 -0.249996643
new positions in cart coord (alat unit)
As 0.000000050 0.000000000 0.560221690
As -0.000000050 -0.000000000 -0.560221690
Ekin = 0.00000578 Ry T = 1146.8 K Etot = -24.75300299
new unit-cell volume = 190.61157 a.u.^3 ( 28.24572 Ang^3 )
density = 8.80660 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.533934803 0.000000000 0.746972250
-0.266967292 0.462401047 0.746972312
-0.266967292 -0.462401047 0.746972312
ATOMIC_POSITIONS (crystal)
As 0.2499966352 0.2499966431 0.2499966431
As -0.2499966352 -0.2499966431 -0.2499966431
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.99556, renormalised to 10.00000
total cpu time spent up to now is 3.3 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.11E-10, avg # of iterations = 3.4
total cpu time spent up to now is 3.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8392 8.1997 10.7886 10.7886 13.5199 17.1886 17.1886 18.1616
18.9137
k =-0.1561-0.2703 0.2789 ( 522 PWs) bands (ev):
-3.3702 3.7887 8.4186 12.5114 12.5173 13.8346 15.6266 19.2341
19.9235
k = 0.3121 0.5407-0.0558 ( 520 PWs) bands (ev):
-1.1884 0.3122 9.2541 9.8804 11.3172 14.5236 16.6545 17.3740
22.4190
k = 0.1561 0.2703 0.0558 ( 525 PWs) bands (ev):
-4.1175 5.8863 9.4546 10.2918 12.4453 16.3158 17.5042 17.9277
18.7535
k =-0.3121 0.0000 0.3905 ( 519 PWs) bands (ev):
-2.6463 4.4559 7.7267 8.1363 8.9502 15.8635 19.0517 19.9266
20.3695
k = 0.1561 0.8110 0.0558 ( 510 PWs) bands (ev):
0.0305 1.5014 4.8630 6.3035 11.7059 16.1296 18.1004 21.7971
22.8063
k = 0.0000 0.5407 0.1673 ( 521 PWs) bands (ev):
-1.9297 2.2652 6.9794 8.4848 12.3731 14.7729 18.4890 19.3764
20.3474
k = 0.6243 0.0000-0.2789 ( 510 PWs) bands (ev):
-0.7427 3.6301 4.1612 7.4293 8.2693 15.1795 20.4207 21.4252
24.2206
k = 0.0000 0.0000 0.5020 ( 522 PWs) bands (ev):
-2.5978 1.9044 11.1191 11.1191 13.1634 13.1634 14.2433 15.5933
23.3024
k = 0.4682 0.8110 0.1673 ( 520 PWs) bands (ev):
-0.3964 0.8281 5.5811 9.1386 10.6675 15.7676 18.3411 20.9561
21.9642
the Fermi energy is 13.3466 ev
! total energy = -25.40088394 Ry
estimated scf accuracy < 0.00000007 Ry
smearing contrib. (-TS) = 0.00000165 Ry
internal energy E=F+TS = -25.40088559 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00001480
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00001480
Total force = 0.000021 Total SCF correction = 0.000002
SCF correction compared to forces is large: reduce conv_thr to get better values
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 503.31
0.00342096 -0.00000000 -0.00000000 503.24 -0.00 -0.00
-0.00000000 0.00342096 0.00000000 -0.00 503.24 0.00
-0.00000000 0.00000000 0.00342236 -0.00 0.00 503.45
Entering Dynamics; it = 17 time = 0.11611 pico-seconds
new lattice vectors (alat unit) :
0.534277736 0.000000000 0.747633906
-0.267138762 0.462698036 0.747633968
-0.267138762 -0.462698036 0.747633968
new unit-cell volume = 191.0256 (a.u.)^3
new positions in cryst coord
As 0.249996742 0.249996750 0.249996750
As -0.249996742 -0.249996750 -0.249996750
new positions in cart coord (alat unit)
As 0.000000049 0.000000000 0.560718164
As -0.000000049 -0.000000000 -0.560718164
Ekin = 0.00000478 Ry T = 1075.1 K Etot = -24.75300359
new unit-cell volume = 191.02556 a.u.^3 ( 28.30707 Ang^3 )
density = 8.78751 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.534277736 0.000000000 0.747633906
-0.267138762 0.462698036 0.747633968
-0.267138762 -0.462698036 0.747633968
ATOMIC_POSITIONS (crystal)
As 0.2499967417 0.2499967496 0.2499967496
As -0.2499967417 -0.2499967496 -0.2499967496
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.02167, renormalised to 10.00000
total cpu time spent up to now is 3.4 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.95E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.5 secs
total energy = -25.40228868 Ry
estimated scf accuracy < 0.00000083 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.31E-09, avg # of iterations = 3.0
total cpu time spent up to now is 3.5 secs
total energy = -25.40228984 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.11E-09, avg # of iterations = 1.0
total cpu time spent up to now is 3.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1672 ( 531 PWs) bands (ev):
-4.8538 8.1558 10.7547 10.7547 13.4628 17.1440 17.1440 18.1126
18.8723
k =-0.1560-0.2702 0.2787 ( 522 PWs) bands (ev):
-3.3872 3.7576 8.3862 12.4759 12.4796 13.7939 15.5729 19.1802
19.8828
k = 0.3119 0.5403-0.0557 ( 520 PWs) bands (ev):
-1.2088 0.2885 9.2203 9.8493 11.2796 14.4828 16.6040 17.3201
22.3661
k = 0.1560 0.2702 0.0557 ( 525 PWs) bands (ev):
-4.1331 5.8502 9.4241 10.2536 12.4074 16.2590 17.4629 17.8802
18.7019
k =-0.3119-0.0000 0.3901 ( 519 PWs) bands (ev):
-2.6651 4.4193 7.6981 8.1092 8.9160 15.8311 19.0040 19.8746
20.3103
k = 0.1560 0.8105 0.0557 ( 510 PWs) bands (ev):
0.0052 1.4743 4.8411 6.2768 11.6653 16.0840 18.0648 21.7378
22.7566
k = 0.0000 0.5403 0.1672 ( 521 PWs) bands (ev):
-1.9490 2.2368 6.9526 8.4538 12.3305 14.7279 18.4445 19.3265
20.2940
k = 0.6239 0.0000-0.2787 ( 510 PWs) bands (ev):
-0.7662 3.5961 4.1397 7.4035 8.2354 15.1469 20.3667 21.3664
24.1533
k = 0.0000 0.0000 0.5016 ( 522 PWs) bands (ev):
-2.6169 1.8755 11.0864 11.0864 13.1276 13.1276 14.1971 15.5474
23.2464
k = 0.4679 0.8105 0.1672 ( 520 PWs) bands (ev):
-0.4200 0.8005 5.5582 9.1098 10.6313 15.7252 18.2886 20.9083
21.9099
the Fermi energy is 13.3006 ev
! total energy = -25.40228983 Ry
estimated scf accuracy < 0.00000004 Ry
smearing contrib. (-TS) = 0.00000319 Ry
internal energy E=F+TS = -25.40229301 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00001408
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00001408
Total force = 0.000020 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 496.48
0.00337601 -0.00000000 -0.00000000 496.63 -0.00 -0.00
-0.00000000 0.00337601 0.00000000 -0.00 496.63 0.00
-0.00000000 0.00000000 0.00337305 -0.00 0.00 496.19
Entering Dynamics; it = 18 time = 0.12336 pico-seconds
new lattice vectors (alat unit) :
0.534103204 0.000000000 0.747277500
-0.267051495 0.462546887 0.747277563
-0.267051495 -0.462546887 0.747277563
new unit-cell volume = 190.8098 (a.u.)^3
new positions in cryst coord
As 0.249996886 0.249996894 0.249996894
As -0.249996886 -0.249996894 -0.249996894
new positions in cart coord (alat unit)
As 0.000000049 0.000000000 0.560451187
As -0.000000049 -0.000000000 -0.560451187
Ekin = 0.00000348 Ry T = 1011.9 K Etot = -24.75300366
new unit-cell volume = 190.80977 a.u.^3 ( 28.27509 Ang^3 )
density = 8.79745 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.534103204 0.000000000 0.747277500
-0.267051495 0.462546887 0.747277563
-0.267051495 -0.462546887 0.747277563
ATOMIC_POSITIONS (crystal)
As 0.2499968859 0.2499968937 0.2499968937
As -0.2499968859 -0.2499968937 -0.2499968937
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.98869, renormalised to 10.00000
total cpu time spent up to now is 3.5 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.69E-09, avg # of iterations = 3.0
total cpu time spent up to now is 3.6 secs
total energy = -25.40155907 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.14E-09, avg # of iterations = 3.0
total cpu time spent up to now is 3.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8461 8.1794 10.7725 10.7725 13.4931 17.1673 17.1673 18.1380
18.8930
k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev):
-3.3783 3.7741 8.4032 12.4944 12.4995 13.8149 15.6010 19.2086
19.9028
k = 0.3120 0.5405-0.0558 ( 520 PWs) bands (ev):
-1.1981 0.3010 9.2380 9.8654 11.2991 14.5043 16.6302 17.3486
22.3935
k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev):
-4.1249 5.8694 9.4399 10.2738 12.4271 16.2891 17.4837 17.9052
18.7289
k =-0.3120 0.0000 0.3903 ( 519 PWs) bands (ev):
-2.6552 4.4389 7.7127 8.1231 8.9339 15.8467 19.0290 19.9018
20.3415
k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev):
0.0186 1.4887 4.8521 6.2906 11.6867 16.1079 18.0821 21.7693
22.7820
k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev):
-1.9389 2.2519 6.9664 8.4698 12.3531 14.7516 18.4672 19.3522
20.3220
k = 0.6241 0.0000-0.2788 ( 510 PWs) bands (ev):
-0.7537 3.6143 4.1505 7.4167 8.2532 15.1627 20.3955 21.3976
24.1894
k = 0.0000 0.0000 0.5018 ( 522 PWs) bands (ev):
-2.6068 1.8910 11.1034 11.1034 13.1461 13.1461 14.2206 15.5708
23.2752
k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev):
-0.4075 0.8152 5.5697 9.1246 10.6499 15.7475 18.3158 20.9328
21.9382
the Fermi energy is 13.3247 ev
! total energy = -25.40155933 Ry
estimated scf accuracy < 0.00000006 Ry
smearing contrib. (-TS) = 0.00000223 Ry
internal energy E=F+TS = -25.40156156 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00001358
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00001358
Total force = 0.000019 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 499.50
0.00339564 -0.00000000 -0.00000000 499.52 -0.00 -0.00
-0.00000000 0.00339564 0.00000000 -0.00 499.52 0.00
-0.00000000 0.00000000 0.00339530 -0.00 0.00 499.47
Entering Dynamics; it = 19 time = 0.13062 pico-seconds
new lattice vectors (alat unit) :
0.534070867 0.000000000 0.746870973
-0.267035328 0.462518882 0.746871037
-0.267035328 -0.462518882 0.746871037
new unit-cell volume = 190.6829 (a.u.)^3
new positions in cryst coord
As 0.249997027 0.249997035 0.249997035
As -0.249997027 -0.249997035 -0.249997035
new positions in cart coord (alat unit)
As 0.000000049 0.000000000 0.560146611
As -0.000000049 -0.000000000 -0.560146611
Ekin = 0.00000173 Ry T = 955.7 K Etot = -24.75300836
new unit-cell volume = 190.68288 a.u.^3 ( 28.25629 Ang^3 )
density = 8.80331 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.534070867 0.000000000 0.746870973
-0.267035328 0.462518882 0.746871037
-0.267035328 -0.462518882 0.746871037
ATOMIC_POSITIONS (crystal)
As 0.2499970267 0.2499970346 0.2499970346
As -0.2499970267 -0.2499970346 -0.2499970346
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.99335, renormalised to 10.00000
total cpu time spent up to now is 3.7 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.53E-09, avg # of iterations = 3.0
total cpu time spent up to now is 3.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1674 ( 531 PWs) bands (ev):
-4.8408 8.1975 10.7802 10.7802 13.5089 17.1811 17.1811 18.1511
18.9117
k =-0.1560-0.2703 0.2789 ( 522 PWs) bands (ev):
-3.3723 3.7827 8.4180 12.5051 12.5098 13.8264 15.6170 19.2294
19.9132
k = 0.3121 0.5405-0.0558 ( 520 PWs) bands (ev):
-1.1922 0.3085 9.2527 9.8742 11.3103 14.5179 16.6471 17.3720
22.4200
k = 0.1560 0.2703 0.0558 ( 525 PWs) bands (ev):
-4.1197 5.8792 9.4475 10.2883 12.4409 16.3095 17.5031 17.9221
18.7457
k =-0.3121 0.0000 0.3905 ( 519 PWs) bands (ev):
-2.6483 4.4529 7.7216 8.1292 8.9445 15.8593 19.0417 19.9146
20.3555
k = 0.1560 0.8108 0.0558 ( 510 PWs) bands (ev):
0.0270 1.4962 4.8594 6.3020 11.7005 16.1205 18.0927 21.7906
22.8033
k = 0.0000 0.5405 0.1674 ( 521 PWs) bands (ev):
-1.9330 2.2597 6.9757 8.4813 12.3699 14.7695 18.4825 19.3666
20.3377
k = 0.6241 0.0000-0.2789 ( 510 PWs) bands (ev):
-0.7465 3.6254 4.1592 7.4228 8.2650 15.1775 20.4135 21.4156
24.2115
k = 0.0000 0.0000 0.5021 ( 522 PWs) bands (ev):
-2.5990 1.9036 11.1105 11.1105 13.1551 13.1551 14.2308 15.5812
23.2957
k = 0.4681 0.8108 0.1674 ( 520 PWs) bands (ev):
-0.3982 0.8258 5.5765 9.1316 10.6591 15.7581 18.3274 20.9491
21.9560
the Fermi energy is 13.3370 ev
! total energy = -25.40112714 Ry
estimated scf accuracy < 0.00000009 Ry
smearing contrib. (-TS) = 0.00000179 Ry
internal energy E=F+TS = -25.40112893 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00001302
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00001302
Total force = 0.000018 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 502.43
0.00341339 -0.00000000 -0.00000000 502.13 -0.00 -0.00
-0.00000000 0.00341339 0.00000000 -0.00 502.13 0.00
-0.00000000 0.00000000 0.00341947 -0.00 0.00 503.02
Entering Dynamics; it = 20 time = 0.13788 pico-seconds
new lattice vectors (alat unit) :
0.534097239 0.000000000 0.747216456
-0.267048513 0.462541721 0.747216520
-0.267048513 -0.462541721 0.747216520
new unit-cell volume = 190.7899 (a.u.)^3
new positions in cryst coord
As 0.249997161 0.249997169 0.249997169
As -0.249997161 -0.249997169 -0.249997169
new positions in cart coord (alat unit)
As 0.000000049 0.000000000 0.560406023
As -0.000000049 -0.000000000 -0.560406023
Ekin = 0.00000095 Ry T = 905.4 K Etot = -24.75300826
new unit-cell volume = 190.78992 a.u.^3 ( 28.27215 Ang^3 )
density = 8.79837 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.534097239 0.000000000 0.747216456
-0.267048513 0.462541721 0.747216520
-0.267048513 -0.462541721 0.747216520
ATOMIC_POSITIONS (crystal)
As 0.2499971614 0.2499971693 0.2499971693
As -0.2499971614 -0.2499971693 -0.2499971693
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.00561, renormalised to 10.00000
total cpu time spent up to now is 3.7 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.39E-09, avg # of iterations = 3.0
total cpu time spent up to now is 3.8 secs
total energy = -25.40149178 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.96E-09, avg # of iterations = 2.2
total cpu time spent up to now is 3.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8459 8.1815 10.7731 10.7731 13.4948 17.1688 17.1688 18.1395
18.8955
k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev):
-3.3780 3.7747 8.4049 12.4954 12.5004 13.8161 15.6028 19.2112
19.9040
k = 0.3121 0.5405-0.0558 ( 520 PWs) bands (ev):
-1.1978 0.3015 9.2396 9.8662 11.3003 14.5057 16.6322 17.3515
22.3970
k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev):
-4.1247 5.8703 9.4405 10.2754 12.4287 16.2916 17.4862 17.9072
18.7309
k =-0.3121 0.0000 0.3903 ( 519 PWs) bands (ev):
-2.6548 4.4404 7.7135 8.1235 8.9349 15.8483 19.0303 19.9031
20.3430
k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev):
0.0193 1.4892 4.8527 6.2918 11.6882 16.1093 18.0834 21.7719
22.7847
k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev):
-1.9386 2.2524 6.9673 8.4710 12.3551 14.7537 18.4690 19.3539
20.3238
k = 0.6241 0.0000-0.2788 ( 510 PWs) bands (ev):
-0.7532 3.6153 4.1513 7.4171 8.2544 15.1646 20.3975 21.3997
24.1920
k = 0.0000 0.0000 0.5019 ( 522 PWs) bands (ev):
-2.6062 1.8923 11.1039 11.1039 13.1470 13.1470 14.2217 15.5719
23.2778
k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev):
-0.4067 0.8162 5.5702 9.1251 10.6508 15.7485 18.3171 20.9348
21.9404
the Fermi energy is 13.3260 ev
! total energy = -25.40149189 Ry
estimated scf accuracy < 7.9E-09 Ry
smearing contrib. (-TS) = 0.00000217 Ry
internal energy E=F+TS = -25.40149406 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00001235
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00001235
Total force = 0.000017 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 500.06
0.00339914 -0.00000000 -0.00000000 500.03 -0.00 -0.00
-0.00000000 0.00339914 0.00000000 -0.00 500.03 0.00
-0.00000000 0.00000000 0.00339979 -0.00 0.00 500.13
Entering Dynamics; it = 21 time = 0.14513 pico-seconds
new lattice vectors (alat unit) :
0.534099259 0.000000000 0.747228373
-0.267049524 0.462543471 0.747228438
-0.267049524 -0.462543471 0.747228438
new unit-cell volume = 190.7944 (a.u.)^3
new positions in cryst coord
As 0.249997288 0.249997296 0.249997296
As -0.249997288 -0.249997296 -0.249997296
new positions in cart coord (alat unit)
As 0.000000048 0.000000000 0.560415246
As -0.000000048 -0.000000000 -0.560415246
Ekin = 0.00000000 Ry T = 860.1 K Etot = -24.75301012
new unit-cell volume = 190.79441 a.u.^3 ( 28.27281 Ang^3 )
density = 8.79816 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.534099259 0.000000000 0.747228373
-0.267049524 0.462543471 0.747228438
-0.267049524 -0.462543471 0.747228438
ATOMIC_POSITIONS (crystal)
As 0.2499972885 0.2499972963 0.2499972963
As -0.2499972885 -0.2499972963 -0.2499972963
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.00024, renormalised to 10.00000
total cpu time spent up to now is 3.9 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
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 = 7.95E-12, avg # of iterations = 3.0
total cpu time spent up to now is 3.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8460 8.1811 10.7729 10.7729 13.4945 17.1685 17.1685 18.1391
18.8948
k =-0.1560-0.2702 0.2788 ( 522 PWs) bands (ev):
-3.3780 3.7746 8.4046 12.4952 12.5002 13.8158 15.6024 19.2106
19.9036
k = 0.3121 0.5405-0.0558 ( 520 PWs) bands (ev):
-1.1979 0.3014 9.2393 9.8660 11.3000 14.5054 16.6318 17.3509
22.3962
k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev):
-4.1248 5.8701 9.4404 10.2751 12.4283 16.2911 17.4856 17.9068
18.7304
k =-0.3121 0.0000 0.3903 ( 519 PWs) bands (ev):
-2.6549 4.4401 7.7133 8.1234 8.9347 15.8478 19.0300 19.9028
20.3427
k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev):
0.0192 1.4891 4.8525 6.2915 11.6879 16.1090 18.0830 21.7713
22.7841
k = 0.0000 0.5405 0.1673 ( 521 PWs) bands (ev):
-1.9386 2.2523 6.9670 8.4707 12.3547 14.7532 18.4685 19.3534
20.3234
k = 0.6241 0.0000-0.2788 ( 510 PWs) bands (ev):
-0.7533 3.6151 4.1511 7.4170 8.2541 15.1640 20.3971 21.3992
24.1915
k = 0.0000 0.0000 0.5019 ( 522 PWs) bands (ev):
-2.6063 1.8920 11.1037 11.1037 13.1467 13.1467 14.2214 15.5715
23.2772
k = 0.4681 0.8107 0.1673 ( 520 PWs) bands (ev):
-0.4069 0.8160 5.5701 9.1250 10.6505 15.7483 18.3167 20.9343
21.9399
the Fermi energy is 13.3257 ev
! total energy = -25.40150714 Ry
estimated scf accuracy < 7.7E-10 Ry
smearing contrib. (-TS) = 0.00000218 Ry
internal energy E=F+TS = -25.40150932 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00001173
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00001173
Total force = 0.000017 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 499.89
0.00339805 0.00000000 -0.00000000 499.87 0.00 -0.00
0.00000000 0.00339805 0.00000000 0.00 499.87 0.00
-0.00000000 0.00000000 0.00339853 -0.00 0.00 499.94
Wentzcovitch Damped Cell Dynamics Minimization:
convergence achieved, Efinal= -25.40150714
------------------------------------------------------------------------
Final estimate of lattice vectors (input alat units)
0.534099259 0.000000000 0.747228373
-0.267049524 0.462543471 0.747228438
-0.267049524 -0.462543471 0.747228438
final unit-cell volume = 190.7944 (a.u.)^3
input alat = 7.0103 (a.u.)
Begin final coordinates
new unit-cell volume = 190.79441 a.u.^3 ( 28.27281 Ang^3 )
density = 8.79816 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.534099259 0.000000000 0.747228373
-0.267049524 0.462543471 0.747228438
-0.267049524 -0.462543471 0.747228438
ATOMIC_POSITIONS (crystal)
As 0.2499972885 0.2499972963 0.2499972963
As -0.2499972885 -0.2499972963 -0.2499972963
End final coordinates
Writing output data file ./pwscf.save/
init_run : 0.03s CPU 0.05s WALL ( 1 calls)
electrons : 3.13s CPU 3.35s WALL ( 22 calls)
update_pot : 0.15s CPU 0.15s WALL ( 21 calls)
forces : 0.08s CPU 0.08s WALL ( 22 calls)
stress : 0.16s CPU 0.17s WALL ( 22 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.01s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 2.84s CPU 3.04s WALL ( 96 calls)
sum_band : 0.24s CPU 0.26s WALL ( 96 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 107 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 96 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.04s WALL ( 2370 calls)
cegterg : 2.79s CPU 2.99s WALL ( 960 calls)
Called by *egterg:
cdiaghg : 1.43s CPU 1.53s WALL ( 2959 calls)
h_psi : 0.95s CPU 1.02s WALL ( 3289 calls)
g_psi : 0.01s CPU 0.01s WALL ( 2319 calls)
Called by h_psi:
h_psi:calbec : 0.04s CPU 0.04s WALL ( 3289 calls)
vloc_psi : 0.87s CPU 0.94s WALL ( 3289 calls)
add_vuspsi : 0.02s CPU 0.02s WALL ( 3289 calls)
General routines
calbec : 0.05s CPU 0.05s WALL ( 4389 calls)
fft : 0.02s CPU 0.04s WALL ( 441 calls)
ffts : 0.00s CPU 0.00s WALL ( 96 calls)
fftw : 0.89s CPU 0.96s WALL ( 55994 calls)
Parallel routines
PWSCF : 3.66s CPU 3.93s WALL
This run was terminated on: 13:38:25 2Feb2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink