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[[32574,1],0]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Module: OpenFabrics (openib)
Host: bionano2
Another transport will be used instead, although this may result in
lower performance.
NOTE: You can disable this warning by setting the MCA parameter
btl_base_warn_component_unused to 0.
--------------------------------------------------------------------------
Program PWSCF v.6.4.1 starts on 17May2019 at 16:51: 4
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);
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 1 processors
MPI processes distributed on 1 nodes
Reading input from vc-relax6.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
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 349 349 121 4159 4159 833
bravais-lattice index = 0
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 245.3705 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 9
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
convergence threshold = 1.0E-07
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
nstep = 50
celldm(1)= 7.010336 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.580130 0.000000 0.814524 )
a(2) = ( -0.290065 0.502407 0.814524 )
a(3) = ( -0.290065 -0.502407 0.814524 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.149169 0.000000 0.409237 )
b(2) = ( -0.574584 0.995209 0.409237 )
b(3) = ( -0.574584 -0.995209 0.409237 )
PseudoPot. # 1 for As read from file:
/home/giannozz/q-e-mio/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)
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.0000001 0.0000000 0.7086605 )
2 As tau( 2) = ( -0.0000001 0.0000000 -0.7086605 )
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.1534638), wk = 0.0625000
k( 2) = ( -0.1436461 -0.2488023 0.2557731), wk = 0.1875000
k( 3) = ( 0.2872922 0.4976046 -0.0511547), wk = 0.1875000
k( 4) = ( 0.1436461 0.2488023 0.0511546), wk = 0.1875000
k( 5) = ( -0.2872922 0.0000000 0.3580823), wk = 0.1875000
k( 6) = ( 0.1436461 0.7464070 0.0511546), wk = 0.3750000
k( 7) = ( 0.0000000 0.4976046 0.1534638), wk = 0.3750000
k( 8) = ( 0.5745844 0.0000000 -0.2557731), wk = 0.1875000
k( 9) = ( 0.0000000 0.0000000 0.4603915), wk = 0.0625000
k( 10) = ( 0.4309383 0.7464070 0.1534638), wk = 0.1875000
Dense grid: 4159 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 4.31 MB
Initial potential from superposition of free atoms
starting charge 9.99960, renormalised to 10.00000
Starting 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 = 1.5
total cpu time spent up to now is 0.2 secs
total energy = -25.43995304 Ry
Harris-Foulkes estimate = -25.44370905 Ry
estimated scf accuracy < 0.01555592 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.56E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -25.44007840 Ry
Harris-Foulkes estimate = -25.44026102 Ry
estimated scf accuracy < 0.00088841 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.88E-06, avg # of iterations = 2.3
total cpu time spent up to now is 0.3 secs
total energy = -25.44011434 Ry
Harris-Foulkes estimate = -25.44011580 Ry
estimated scf accuracy < 0.00000523 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.23E-08, avg # of iterations = 3.1
total cpu time spent up to now is 0.4 secs
total energy = -25.44012214 Ry
Harris-Foulkes estimate = -25.44012246 Ry
estimated scf accuracy < 0.00000069 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.94E-09, avg # of iterations = 1.4
total cpu time spent up to now is 0.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1535 ( 531 PWs) bands (ev):
-6.9960 4.5196 5.9667 5.9667 8.4360 11.0403 11.7601 11.7601
16.5645
k =-0.1436-0.2488 0.2558 ( 522 PWs) bands (ev):
-5.9250 0.3917 5.3512 5.6501 9.2996 10.5303 11.7005 13.5632
15.7167
k = 0.2873 0.4976-0.0512 ( 520 PWs) bands (ev):
-4.3490 -2.4704 4.7883 6.1554 7.8796 10.8149 12.5849 13.8261
17.7262
k = 0.1436 0.2488 0.0512 ( 525 PWs) bands (ev):
-6.3695 1.3043 4.9860 7.1720 8.5435 10.8049 12.4702 13.9612
15.3511
k =-0.2873 0.0000 0.3581 ( 519 PWs) bands (ev):
-5.5427 1.1264 3.5658 4.2978 7.5159 10.4217 13.7076 13.7746
16.9045
k = 0.1436 0.7464 0.0512 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3270 4.2466 8.0539 11.6204 13.3234 15.7202
17.3489
k = 0.0000 0.4976 0.1535 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304
16.0962
k = 0.5746 0.0000-0.2558 ( 510 PWs) bands (ev):
-4.0542 -1.5061 3.7084 3.7296 6.0243 10.0593 15.9112 17.7151
18.4776
k = 0.0000 0.0000 0.4604 ( 522 PWs) bands (ev):
-5.8586 0.8361 5.8840 5.8840 7.4114 10.0627 10.0627 12.1191
17.3944
k = 0.4309 0.7464 0.1535 ( 520 PWs) bands (ev):
-4.8492 -0.0498 2.4338 4.7831 7.5088 11.6828 12.0642 14.4760
17.7700
the Fermi energy is 10.0033 ev
! total energy = -25.44012222 Ry
Harris-Foulkes estimate = -25.44012223 Ry
estimated scf accuracy < 0.00000002 Ry
The total energy is the sum of the following terms:
one-electron contribution = 7.72810355 Ry
hartree contribution = 1.22165969 Ry
xc contribution = -6.50440122 Ry
ewald contribution = -27.88552965 Ry
smearing contrib. (-TS) = 0.00004540 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 -0.12659777
atom 2 type 1 force = 0.00000000 0.00000000 0.12659777
Total force = 0.179036 Total SCF correction = 0.000024
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 217.52
0.00172374 0.00000000 0.00000000 253.57 0.00 0.00
0.00000000 0.00172374 0.00000000 0.00 253.57 0.00
0.00000000 0.00000000 0.00098853 0.00 0.00 145.42
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
enthalpy new = -24.6061248137 Ry
new trust radius = 0.1887860850 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 211.67521 a.u.^3 ( 31.36703 Ang^3 )
density = 7.93026 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.555833834 0.000000000 0.765441019
-0.277916743 0.481366175 0.765441024
-0.277916743 -0.481366175 0.765441024
ATOMIC_POSITIONS (crystal)
As 0.282619706 0.282619701 0.282619701
As -0.282619706 -0.282619701 -0.282619701
Writing output data file pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 8.40823, renormalised to 10.00000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 309 309 109 3593 3593 717
bravais-lattice index = 0
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 211.6752 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 9
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
convergence threshold = 1.0E-07
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
nstep = 50
celldm(1)= 7.010336 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.555834 0.000000 0.765441 )
a(2) = ( -0.277917 0.481366 0.765441 )
a(3) = ( -0.277917 -0.481366 0.765441 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.199399 0.000000 0.435479 )
b(2) = ( -0.599700 1.038710 0.435479 )
b(3) = ( -0.599700 -1.038710 0.435479 )
PseudoPot. # 1 for As read from file:
/home/giannozz/q-e-mio/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)
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.0000001 0.0000000 0.6489861 )
2 As tau( 2) = ( -0.0000001 0.0000000 -0.6489861 )
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.1633045), wk = 0.0625000
k( 2) = ( -0.1499249 -0.2596776 0.2721743), wk = 0.1875000
k( 3) = ( 0.2998499 0.5193551 -0.0544349), wk = 0.1875000
k( 4) = ( 0.1499249 0.2596776 0.0544348), wk = 0.1875000
k( 5) = ( -0.2998499 0.0000000 0.3810440), wk = 0.1875000
k( 6) = ( 0.1499249 0.7790327 0.0544348), wk = 0.3750000
k( 7) = ( 0.0000000 0.5193551 0.1633045), wk = 0.3750000
k( 8) = ( 0.5996997 0.0000000 -0.2721743), wk = 0.1875000
k( 9) = ( 0.0000000 0.0000000 0.4899136), wk = 0.0625000
k( 10) = ( 0.4497748 0.7790327 0.1633045), wk = 0.1875000
Dense grid: 3593 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 3.91 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 0.6 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 10.3
total cpu time spent up to now is 0.8 secs
total energy = -25.39933478 Ry
Harris-Foulkes estimate = -25.40358096 Ry
estimated scf accuracy < 0.01810130 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.81E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -25.39954097 Ry
Harris-Foulkes estimate = -25.39972723 Ry
estimated scf accuracy < 0.00102588 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.03E-05, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
total energy = -25.39957684 Ry
Harris-Foulkes estimate = -25.39957780 Ry
estimated scf accuracy < 0.00000537 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.37E-08, avg # of iterations = 3.0
total cpu time spent up to now is 1.0 secs
total energy = -25.39958322 Ry
Harris-Foulkes estimate = -25.39958357 Ry
estimated scf accuracy < 0.00000078 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.82E-09, avg # of iterations = 1.3
total cpu time spent up to now is 1.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1633 ( 447 PWs) bands (ev):
-5.9338 7.0880 8.2034 8.2034 11.2633 13.8373 14.3569 14.3569
18.4359
k =-0.1499-0.2597 0.2722 ( 455 PWs) bands (ev):
-4.6690 2.2321 7.2113 8.1023 11.9074 13.1362 13.4321 16.5313
18.1864
k = 0.2998 0.5194-0.0544 ( 442 PWs) bands (ev):
-2.8517 -0.9732 6.9918 7.9660 10.0232 13.7496 14.3145 16.3198
20.8114
k = 0.1499 0.2597 0.0544 ( 456 PWs) bands (ev):
-5.2630 3.5984 7.0481 9.3463 10.6457 13.7227 15.1529 16.5940
18.0187
k =-0.2998 0.0000 0.3810 ( 449 PWs) bands (ev):
-4.1297 3.3444 5.1347 6.0869 9.0208 12.9455 16.5272 17.0211
19.1541
k = 0.1499 0.7790 0.0544 ( 446 PWs) bands (ev):
-2.0509 -0.0655 3.6591 5.6379 10.0913 14.2429 15.7497 18.9083
20.2754
k = 0.0000 0.5194 0.1633 ( 443 PWs) bands (ev):
-3.3478 0.4148 4.7587 8.2241 10.1032 14.6142 15.9247 16.2687
18.6258
k = 0.5997 0.0000-0.2722 ( 450 PWs) bands (ev):
-2.4263 0.5248 4.8754 5.4344 7.5411 12.5229 18.7290 20.6477
21.7519
k = 0.0000 0.0000 0.4899 ( 455 PWs) bands (ev):
-4.3313 1.9816 8.1306 8.1306 10.5591 11.9556 11.9556 14.3827
20.4105
k = 0.4498 0.7790 0.1633 ( 448 PWs) bands (ev):
-3.0338 1.3456 3.7836 6.7669 9.3581 14.2239 14.7962 17.7432
20.1114
the Fermi energy is 11.9359 ev
! total energy = -25.39958328 Ry
Harris-Foulkes estimate = -25.39958328 Ry
estimated scf accuracy < 9.9E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 9.92514248 Ry
hartree contribution = 0.89839722 Ry
xc contribution = -6.68581544 Ry
ewald contribution = -29.53716797 Ry
smearing contrib. (-TS) = -0.00013957 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 -0.13958942
atom 2 type 1 force = 0.00000000 0.00000000 0.13958942
Total force = 0.197409 Total SCF correction = 0.000012
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 446.76
0.00334719 0.00000000 0.00000000 492.39 0.00 0.00
0.00000000 0.00334719 0.00000000 0.00 492.39 0.00
0.00000000 0.00000000 0.00241670 0.00 0.00 355.51
number of scf cycles = 2
number of bfgs steps = 1
enthalpy old = -24.6061248137 Ry
enthalpy new = -24.6801137566 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.3010721732 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 183.33099 a.u.^3 ( 27.16685 Ang^3 )
density = 9.15633 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.540155275 0.000000000 0.701989004
-0.270077499 0.467788144 0.701989032
-0.270077499 -0.467788144 0.701989032
ATOMIC_POSITIONS (crystal)
As 0.263917252 0.263917235 0.263917235
As -0.263917252 -0.263917235 -0.263917235
Writing output data file pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 8.45399, renormalised to 10.00000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 271 271 91 3105 3105 609
bravais-lattice index = 0
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 183.3310 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 9
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
convergence threshold = 1.0E-07
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
nstep = 50
celldm(1)= 7.010336 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.540155 0.000000 0.701989 )
a(2) = ( -0.270077 0.467788 0.701989 )
a(3) = ( -0.270077 -0.467788 0.701989 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.234213 0.000000 0.474841 )
b(2) = ( -0.617107 1.068860 0.474841 )
b(3) = ( -0.617107 -1.068860 0.474841 )
PseudoPot. # 1 for As read from file:
/home/giannozz/q-e-mio/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)
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.0000001 0.0000000 0.5558010 )
2 As tau( 2) = ( -0.0000001 0.0000000 -0.5558010 )
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.1780655), wk = 0.0625000
k( 2) = ( -0.1542766 -0.2672150 0.2967758), wk = 0.1875000
k( 3) = ( 0.3085533 0.5344300 -0.0593552), wk = 0.1875000
k( 4) = ( 0.1542767 0.2672150 0.0593551), wk = 0.1875000
k( 5) = ( -0.3085533 0.0000000 0.4154861), wk = 0.1875000
k( 6) = ( 0.1542767 0.8016449 0.0593551), wk = 0.3750000
k( 7) = ( 0.0000000 0.5344300 0.1780655), wk = 0.3750000
k( 8) = ( 0.6171066 0.0000000 -0.2967759), wk = 0.1875000
k( 9) = ( 0.0000000 0.0000000 0.5341964), wk = 0.0625000
k( 10) = ( 0.4628300 0.8016449 0.1780654), wk = 0.1875000
Dense grid: 3105 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 3.14 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 1.2 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 10.7
total cpu time spent up to now is 1.3 secs
total energy = -25.35083728 Ry
Harris-Foulkes estimate = -25.35400826 Ry
estimated scf accuracy < 0.01695664 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.70E-04, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
total energy = -25.35092243 Ry
Harris-Foulkes estimate = -25.35108106 Ry
estimated scf accuracy < 0.00112781 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.13E-05, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
total energy = -25.35094485 Ry
Harris-Foulkes estimate = -25.35094545 Ry
estimated scf accuracy < 0.00000404 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.04E-08, avg # of iterations = 3.1
total cpu time spent up to now is 1.4 secs
total energy = -25.35094909 Ry
Harris-Foulkes estimate = -25.35094935 Ry
estimated scf accuracy < 0.00000058 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.77E-09, avg # of iterations = 1.2
total cpu time spent up to now is 1.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1781 ( 380 PWs) bands (ev):
-4.6252 9.8954 10.7613 10.7613 14.3074 17.6500 17.6500 17.9550
19.7485
k =-0.1543-0.2672 0.2968 ( 384 PWs) bands (ev):
-3.1225 4.0901 9.7870 11.8282 14.1612 14.3062 16.3238 19.7079
20.6730
k = 0.3086 0.5344-0.0594 ( 388 PWs) bands (ev):
-1.1026 0.6800 9.9292 10.4386 11.9242 15.7132 17.4959 19.6290
24.7894
k = 0.1543 0.2672 0.0594 ( 380 PWs) bands (ev):
-3.9511 6.2265 9.4686 11.3679 13.3660 17.6570 18.5005 19.2875
20.5293
k =-0.3086 0.0000 0.4155 ( 390 PWs) bands (ev):
-2.3177 5.6785 7.6833 7.9949 9.9551 16.1370 19.4377 20.3513
20.8398
k = 0.1543 0.8016 0.0594 ( 385 PWs) bands (ev):
0.3681 1.7608 5.0980 7.2954 12.5723 16.6172 18.2536 23.1195
23.5702
k = 0.0000 0.5344 0.1781 ( 386 PWs) bands (ev):
-1.7677 2.5134 7.2439 9.4882 13.4315 16.6068 19.1622 19.8388
21.2802
k = 0.6171 0.0000-0.2968 ( 389 PWs) bands (ev):
-0.4783 3.6200 5.4549 7.3236 9.0804 15.9402 21.6922 22.8084
25.5180
k = 0.0000 0.0000 0.5342 ( 386 PWs) bands (ev):
-2.1794 3.2496 10.8395 10.8395 13.5015 13.5015 13.8584 15.9151
24.4145
k = 0.4628 0.8016 0.1781 ( 390 PWs) bands (ev):
-0.1248 2.1205 5.6054 9.0543 10.9118 16.1362 18.1508 21.5198
22.8498
the Fermi energy is 14.1761 ev
! total energy = -25.35094913 Ry
Harris-Foulkes estimate = -25.35094913 Ry
estimated scf accuracy < 5.9E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 12.35783321 Ry
hartree contribution = 0.56029148 Ry
xc contribution = -6.86386009 Ry
ewald contribution = -31.40512820 Ry
smearing contrib. (-TS) = -0.00008553 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 -0.06418904
atom 2 type 1 force = 0.00000000 0.00000000 0.06418904
Total force = 0.090777 Total SCF correction = 0.000034
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 678.36
0.00458301 0.00000000 0.00000000 674.18 0.00 0.00
0.00000000 0.00458301 0.00000000 0.00 674.18 0.00
0.00000000 0.00000000 0.00466818 0.00 0.00 686.71
number of scf cycles = 3
number of bfgs steps = 2
enthalpy old = -24.6801137566 Ry
enthalpy new = -24.7278196625 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0729953465 bohr
new conv_thr = 0.0000000642 Ry
new unit-cell volume = 190.25407 a.u.^3 ( 28.19274 Ang^3 )
density = 8.82315 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.546716790 0.000000000 0.711116575
-0.273358267 0.473470583 0.711116610
-0.273358267 -0.473470583 0.711116610
ATOMIC_POSITIONS (crystal)
As 0.258972955 0.258972934 0.258972934
As -0.258972955 -0.258972934 -0.258972934
Writing output data file pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.36387, renormalised to 10.00000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 271 271 95 3177 3177 645
bravais-lattice index = 0
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 190.2541 (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 = 6.4E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
nstep = 50
celldm(1)= 7.010336 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.546717 0.000000 0.711117 )
a(2) = ( -0.273358 0.473471 0.711117 )
a(3) = ( -0.273358 -0.473471 0.711117 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.219401 0.000000 0.468746 )
b(2) = ( -0.609700 1.056032 0.468746 )
b(3) = ( -0.609700 -1.056032 0.468746 )
PseudoPot. # 1 for As read from file:
/home/giannozz/q-e-mio/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)
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.0000001 0.0000000 0.5524799 )
2 As tau( 2) = ( -0.0000001 0.0000000 -0.5524799 )
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.1757799), wk = 0.0625000
k( 2) = ( -0.1524251 -0.2640080 0.2929665), wk = 0.1875000
k( 3) = ( 0.3048501 0.5280159 -0.0585933), wk = 0.1875000
k( 4) = ( 0.1524251 0.2640080 0.0585933), wk = 0.1875000
k( 5) = ( -0.3048501 0.0000000 0.4101531), wk = 0.1875000
k( 6) = ( 0.1524251 0.7920239 0.0585933), wk = 0.3750000
k( 7) = ( 0.0000000 0.5280159 0.1757799), wk = 0.3750000
k( 8) = ( 0.6097003 0.0000000 -0.2929666), wk = 0.1875000
k( 9) = ( 0.0000000 0.0000000 0.5273397), wk = 0.0625000
k( 10) = ( 0.4572752 0.7920239 0.1757798), wk = 0.1875000
Dense grid: 3177 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 3.21 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 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 = 10.1
total cpu time spent up to now is 1.7 secs
total energy = -25.38680885 Ry
Harris-Foulkes estimate = -25.38949690 Ry
estimated scf accuracy < 0.01593135 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.59E-04, avg # of iterations = 1.0
total cpu time spent up to now is 1.7 secs
total energy = -25.38681835 Ry
Harris-Foulkes estimate = -25.38696606 Ry
estimated scf accuracy < 0.00110236 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 1.7 secs
total energy = -25.38683475 Ry
Harris-Foulkes estimate = -25.38683574 Ry
estimated scf accuracy < 0.00000350 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.50E-08, avg # of iterations = 3.0
total cpu time spent up to now is 1.8 secs
total energy = -25.38683754 Ry
Harris-Foulkes estimate = -25.38683767 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.72E-09, avg # of iterations = 1.2
total cpu time spent up to now is 1.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1758 ( 389 PWs) bands (ev):
-4.8170 9.0399 10.2753 10.2753 13.3675 17.0728 17.0728 17.4564
18.9562
k =-0.1524-0.2640 0.2930 ( 399 PWs) bands (ev):
-3.3481 3.6014 9.2263 11.6187 13.1402 13.5865 15.4243 19.1675
20.0816
k = 0.3049 0.5280-0.0586 ( 403 PWs) bands (ev):
-1.3696 0.3060 9.5672 9.9063 11.2077 14.8535 16.7313 18.6016
23.9916
k = 0.1524 0.2640 0.0586 ( 393 PWs) bands (ev):
-4.1602 5.6804 9.0429 10.6789 12.7357 16.7403 17.9247 18.4059
19.3699
k =-0.3049 0.0000 0.4102 ( 402 PWs) bands (ev):
-2.5625 4.9871 7.4034 7.6047 9.1944 15.7736 18.6754 19.3853
19.7687
k = 0.1524 0.7920 0.0586 ( 400 PWs) bands (ev):
0.0511 1.3388 4.7603 6.7955 11.8920 15.8268 17.7036 22.2336
22.5590
k = 0.0000 0.5280 0.1758 ( 398 PWs) bands (ev):
-2.0338 2.0888 6.9261 8.8377 12.8244 15.6325 18.5825 18.9849
20.3106
k = 0.6097 0.0000-0.2930 ( 410 PWs) bands (ev):
-0.8085 3.4133 4.7254 6.9589 8.4698 15.5445 20.7198 21.5581
24.3722
k = 0.0000 0.0000 0.5273 ( 398 PWs) bands (ev):
-2.4002 2.6621 10.4414 10.4414 12.8228 12.8228 13.2318 14.9759
23.5657
k = 0.4573 0.7920 0.1758 ( 410 PWs) bands (ev):
-0.3014 1.4346 5.3171 8.6655 10.2559 15.3761 17.3770 20.6357
22.2401
the Fermi energy is 13.1908 ev
! total energy = -25.38683757 Ry
Harris-Foulkes estimate = -25.38683757 Ry
estimated scf accuracy < 0.00000002 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.89535594 Ry
hartree contribution = 0.57859762 Ry
xc contribution = -6.79847578 Ry
ewald contribution = -31.06231573 Ry
smearing contrib. (-TS) = 0.00000037 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 -0.04315193
atom 2 type 1 force = 0.00000000 0.00000000 0.04315193
Total force = 0.061026 Total SCF correction = 0.000017
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 525.68
0.00338389 0.00000000 0.00000000 497.79 0.00 0.00
0.00000000 0.00338389 0.00000000 0.00 497.79 0.00
0.00000000 0.00000000 0.00395271 0.00 0.00 581.46
number of scf cycles = 4
number of bfgs steps = 3
enthalpy old = -24.7278196625 Ry
enthalpy new = -24.7401770128 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.1626778224 bohr
new conv_thr = 0.0000000432 Ry
new unit-cell volume = 191.37413 a.u.^3 ( 28.35872 Ang^3 )
density = 8.77151 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.545530639 0.000000000 0.718416968
-0.272765217 0.472443345 0.718417019
-0.272765217 -0.472443345 0.718417019
ATOMIC_POSITIONS (crystal)
As 0.248095501 0.248095473 0.248095473
As -0.248095501 -0.248095473 -0.248095473
Writing output data file pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.05852, renormalised to 10.00000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 283 283 97 3233 3233 651
bravais-lattice index = 0
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 191.3741 (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 = 4.3E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
nstep = 50
celldm(1)= 7.010336 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.545531 0.000000 0.718417 )
a(2) = ( -0.272765 0.472443 0.718417 )
a(3) = ( -0.272765 -0.472443 0.718417 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.222052 0.000000 0.463983 )
b(2) = ( -0.611026 1.058328 0.463983 )
b(3) = ( -0.611026 -1.058328 0.463983 )
PseudoPot. # 1 for As read from file:
/home/giannozz/q-e-mio/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)
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.0000001 0.0000000 0.5347080 )
2 As tau( 2) = ( -0.0000001 0.0000000 -0.5347080 )
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.1739937), wk = 0.0625000
k( 2) = ( -0.1527565 -0.2645820 0.2899894), wk = 0.1875000
k( 3) = ( 0.3055130 0.5291640 -0.0579979), wk = 0.1875000
k( 4) = ( 0.1527565 0.2645820 0.0579979), wk = 0.1875000
k( 5) = ( -0.3055129 0.0000000 0.4059852), wk = 0.1875000
k( 6) = ( 0.1527565 0.7937460 0.0579979), wk = 0.3750000
k( 7) = ( 0.0000000 0.5291640 0.1739937), wk = 0.3750000
k( 8) = ( 0.6110259 0.0000000 -0.2899895), wk = 0.1875000
k( 9) = ( 0.0000000 0.0000000 0.5219810), wk = 0.0625000
k( 10) = ( 0.4582695 0.7937460 0.1739936), wk = 0.1875000
Dense grid: 3233 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 3.64 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 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 = 10.5
total cpu time spent up to now is 2.1 secs
total energy = -25.39714204 Ry
Harris-Foulkes estimate = -25.39940556 Ry
estimated scf accuracy < 0.01482621 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.48E-04, avg # of iterations = 1.0
total cpu time spent up to now is 2.2 secs
total energy = -25.39712326 Ry
Harris-Foulkes estimate = -25.39725919 Ry
estimated scf accuracy < 0.00108316 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.08E-05, avg # of iterations = 1.0
total cpu time spent up to now is 2.2 secs
total energy = -25.39713441 Ry
Harris-Foulkes estimate = -25.39713486 Ry
estimated scf accuracy < 0.00000190 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.90E-08, avg # of iterations = 3.1
total cpu time spent up to now is 2.3 secs
total energy = -25.39713670 Ry
Harris-Foulkes estimate = -25.39713678 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.17E-09, avg # of iterations = 1.0
total cpu time spent up to now is 2.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1740 ( 389 PWs) bands (ev):
-4.8301 8.7582 10.3230 10.3230 13.2390 17.0690 17.0690 17.6964
18.7908
k =-0.1528-0.2646 0.2900 ( 405 PWs) bands (ev):
-3.3626 3.5656 9.0015 12.1354 12.4758 13.5104 15.3449 19.2991
19.7039
k = 0.3055 0.5292-0.0580 ( 404 PWs) bands (ev):
-1.3469 0.2542 9.6369 9.7318 11.0806 14.5794 16.6477 18.1947
23.6356
k = 0.1528 0.2646 0.0580 ( 401 PWs) bands (ev):
-4.1661 5.6579 9.0833 10.4993 12.5951 16.5086 18.0994 18.1489
18.7793
k =-0.3055 0.0000 0.4060 ( 408 PWs) bands (ev):
-2.5844 4.7772 7.5417 7.6594 8.8892 15.8340 18.6350 19.3068
19.6509
k = 0.1528 0.7937 0.0580 ( 404 PWs) bands (ev):
0.0532 1.3059 4.7303 6.6114 11.7661 15.7532 17.7000 22.0301
22.5881
k = 0.0000 0.5292 0.1740 ( 400 PWs) bands (ev):
-2.0339 2.0740 6.9543 8.6036 12.7294 15.2395 18.4896 18.9861
20.1171
k = 0.6110 0.0000-0.2900 ( 410 PWs) bands (ev):
-0.8213 3.6567 4.2801 7.0085 8.3172 15.4928 20.5070 21.2549
24.2081
k = 0.0000 0.0000 0.5220 ( 398 PWs) bands (ev):
-2.4209 2.3870 10.5684 10.5684 12.7278 12.7278 13.4307 14.8278
23.4488
k = 0.4583 0.7937 0.1740 ( 414 PWs) bands (ev):
-0.1910 1.0726 5.3517 8.7257 10.2007 15.3033 17.4815 20.5888
22.2449
the Fermi energy is 12.7863 ev
! total energy = -25.39713671 Ry
Harris-Foulkes estimate = -25.39713671 Ry
estimated scf accuracy < 2.5E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.84186396 Ry
hartree contribution = 0.57379509 Ry
xc contribution = -6.78588615 Ry
ewald contribution = -31.02698264 Ry
smearing contrib. (-TS) = 0.00007303 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 0.00837225
atom 2 type 1 force = 0.00000000 0.00000000 -0.00837225
Total force = 0.011840 Total SCF correction = 0.000001
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 495.24
0.00318255 0.00000000 0.00000000 468.17 0.00 0.00
0.00000000 0.00318255 0.00000000 0.00 468.17 0.00
0.00000000 0.00000000 0.00373461 0.00 0.00 549.38
number of scf cycles = 5
number of bfgs steps = 4
enthalpy old = -24.7401770128 Ry
enthalpy new = -24.7466691519 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0302970120 bohr
new conv_thr = 0.0000000084 Ry
new unit-cell volume = 192.34780 a.u.^3 ( 28.50300 Ang^3 )
density = 8.72711 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.543946551 0.000000000 0.726283889
-0.271973173 0.471071484 0.726283940
-0.271973173 -0.471071484 0.726283940
ATOMIC_POSITIONS (crystal)
As 0.249492966 0.249492939 0.249492939
As -0.249492966 -0.249492939 -0.249492939
Writing output data file pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.05062, renormalised to 10.00000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 287 287 93 3257 3257 639
bravais-lattice index = 0
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 192.3478 (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 = 8.4E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
nstep = 50
celldm(1)= 7.010336 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.543947 0.000000 0.726284 )
a(2) = ( -0.271973 0.471071 0.726284 )
a(3) = ( -0.271973 -0.471071 0.726284 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.225611 0.000000 0.458957 )
b(2) = ( -0.612805 1.061410 0.458957 )
b(3) = ( -0.612805 -1.061410 0.458957 )
PseudoPot. # 1 for As read from file:
/home/giannozz/q-e-mio/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)
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.0000001 0.0000000 0.5436082 )
2 As tau( 2) = ( -0.0000001 0.0000000 -0.5436082 )
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.1721090), wk = 0.0625000
k( 2) = ( -0.1532013 -0.2653525 0.2868483), wk = 0.1875000
k( 3) = ( 0.3064027 0.5307050 -0.0573697), wk = 0.1875000
k( 4) = ( 0.1532013 0.2653525 0.0573697), wk = 0.1875000
k( 5) = ( -0.3064027 0.0000000 0.4015877), wk = 0.1875000
k( 6) = ( 0.1532013 0.7960575 0.0573697), wk = 0.3750000
k( 7) = ( 0.0000000 0.5307050 0.1721090), wk = 0.3750000
k( 8) = ( 0.6128054 0.0000000 -0.2868484), wk = 0.1875000
k( 9) = ( 0.0000000 0.0000000 0.5163270), wk = 0.0625000
k( 10) = ( 0.4596040 0.7960575 0.1721090), wk = 0.1875000
Dense grid: 3257 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 3.65 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 2.5 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 10.2
total cpu time spent up to now is 2.6 secs
total energy = -25.40160172 Ry
Harris-Foulkes estimate = -25.40379297 Ry
estimated scf accuracy < 0.01467083 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.47E-04, avg # of iterations = 1.0
total cpu time spent up to now is 2.7 secs
total energy = -25.40157664 Ry
Harris-Foulkes estimate = -25.40171077 Ry
estimated scf accuracy < 0.00107975 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.08E-05, avg # of iterations = 1.0
total cpu time spent up to now is 2.7 secs
total energy = -25.40158696 Ry
Harris-Foulkes estimate = -25.40158741 Ry
estimated scf accuracy < 0.00000175 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.75E-08, avg # of iterations = 3.1
total cpu time spent up to now is 2.8 secs
total energy = -25.40158899 Ry
Harris-Foulkes estimate = -25.40158906 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.83E-09, avg # of iterations = 1.0
total cpu time spent up to now is 2.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1721 ( 395 PWs) bands (ev):
-4.8683 8.5264 10.3330 10.3330 13.1534 16.9762 16.9762 17.6776
18.7719
k =-0.1532-0.2654 0.2868 ( 405 PWs) bands (ev):
-3.4075 3.5381 8.7785 12.1920 12.3088 13.4710 15.2748 19.3247
19.4524
k = 0.3064 0.5307-0.0574 ( 404 PWs) bands (ev):
-1.3630 0.2037 9.5330 9.6088 11.0343 14.4488 16.5157 17.8691
23.2201
k = 0.1532 0.2654 0.0574 ( 403 PWs) bands (ev):
-4.1944 5.6129 9.0827 10.3660 12.4568 16.3395 17.8792 17.9648
18.6060
k =-0.3064 0.0000 0.4016 ( 412 PWs) bands (ev):
-2.6464 4.6122 7.5131 7.6920 8.7959 15.7549 18.6012 19.3041
19.6595
k = 0.1532 0.7961 0.0574 ( 407 PWs) bands (ev):
-0.0176 1.2793 4.7016 6.4655 11.6491 15.7225 17.6843 21.8404
22.5194
k = 0.0000 0.5307 0.1721 ( 400 PWs) bands (ev):
-2.0602 2.0421 6.8910 8.4873 12.5537 15.0089 18.3630 18.9467
20.0200
k = 0.6128 0.0000-0.2868 ( 414 PWs) bands (ev):
-0.8654 3.5792 4.1756 7.0322 8.2203 15.3284 20.3504 21.1431
24.0648
k = 0.0000 0.0000 0.5163 ( 410 PWs) bands (ev):
-2.5082 2.1981 10.6051 10.6051 12.7231 12.7231 13.4912 14.8685
23.2746
k = 0.4596 0.7961 0.1721 ( 412 PWs) bands (ev):
-0.2908 0.9358 5.3411 8.7402 10.2079 15.2942 17.5407 20.5775
22.0148
the Fermi energy is 12.7803 ev
! total energy = -25.40158900 Ry
Harris-Foulkes estimate = -25.40158900 Ry
estimated scf accuracy < 3.2E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.76810488 Ry
hartree contribution = 0.58017844 Ry
xc contribution = -6.77819040 Ry
ewald contribution = -30.97170009 Ry
smearing contrib. (-TS) = 0.00001818 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 0.00215386
atom 2 type 1 force = 0.00000000 0.00000000 -0.00215386
Total force = 0.003046 Total SCF correction = 0.000001
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 480.09
0.00310992 0.00000000 0.00000000 457.48 0.00 0.00
0.00000000 0.00310992 0.00000000 0.00 457.48 0.00
0.00000000 0.00000000 0.00357102 0.00 0.00 525.31
number of scf cycles = 6
number of bfgs steps = 5
enthalpy old = -24.7466691519 Ry
enthalpy new = -24.7478120127 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0450674746 bohr
new conv_thr = 0.0000000022 Ry
new unit-cell volume = 192.53360 a.u.^3 ( 28.53054 Ang^3 )
density = 8.71868 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.539841307 0.000000000 0.738084270
-0.269920557 0.467516237 0.738084322
-0.269920557 -0.467516237 0.738084322
ATOMIC_POSITIONS (crystal)
As 0.250410258 0.250410232 0.250410232
As -0.250410258 -0.250410232 -0.250410232
Writing output data file pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.00965, renormalised to 10.00000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 287 287 93 3251 3251 633
bravais-lattice index = 0
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 192.5336 (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 = 2.2E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
nstep = 50
celldm(1)= 7.010336 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.539841 0.000000 0.738084 )
a(2) = ( -0.269921 0.467516 0.738084 )
a(3) = ( -0.269921 -0.467516 0.738084 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.234931 0.000000 0.451619 )
b(2) = ( -0.617465 1.069482 0.451620 )
b(3) = ( -0.617465 -1.069482 0.451620 )
PseudoPot. # 1 for As read from file:
/home/giannozz/q-e-mio/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)
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.0000001 0.0000000 0.5544716 )
2 As tau( 2) = ( -0.0000001 0.0000000 -0.5544716 )
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.1693573), wk = 0.0625000
k( 2) = ( -0.1543664 -0.2673704 0.2822623), wk = 0.1875000
k( 3) = ( 0.3087327 0.5347408 -0.0564525), wk = 0.1875000
k( 4) = ( 0.1543664 0.2673704 0.0564524), wk = 0.1875000
k( 5) = ( -0.3087327 0.0000000 0.3951672), wk = 0.1875000
k( 6) = ( 0.1543664 0.8021112 0.0564524), wk = 0.3750000
k( 7) = ( 0.0000000 0.5347408 0.1693573), wk = 0.3750000
k( 8) = ( 0.6174655 0.0000000 -0.2822623), wk = 0.1875000
k( 9) = ( 0.0000000 0.0000000 0.5080720), wk = 0.0625000
k( 10) = ( 0.4630991 0.8021112 0.1693573), wk = 0.1875000
Dense grid: 3251 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 3.65 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 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 = 10.1
total cpu time spent up to now is 3.1 secs
total energy = -25.40331185 Ry
Harris-Foulkes estimate = -25.40545509 Ry
estimated scf accuracy < 0.01466183 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.47E-04, avg # of iterations = 1.0
total cpu time spent up to now is 3.2 secs
total energy = -25.40328114 Ry
Harris-Foulkes estimate = -25.40341461 Ry
estimated scf accuracy < 0.00108623 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.09E-05, avg # of iterations = 1.0
total cpu time spent up to now is 3.2 secs
total energy = -25.40329093 Ry
Harris-Foulkes estimate = -25.40329136 Ry
estimated scf accuracy < 0.00000164 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.64E-08, avg # of iterations = 3.0
total cpu time spent up to now is 3.3 secs
total energy = -25.40329275 Ry
Harris-Foulkes estimate = -25.40329281 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.56E-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 0.1694 ( 395 PWs) bands (ev):
-4.8870 8.2733 10.4715 10.4715 13.2038 16.9687 16.9687 17.7950
18.8806
k =-0.1544-0.2674 0.2823 ( 405 PWs) bands (ev):
-3.4288 3.5929 8.5157 12.2467 12.3300 13.5514 15.3318 19.2139
19.5132
k = 0.3087 0.5347-0.0565 ( 405 PWs) bands (ev):
-1.3241 0.2012 9.3093 9.6642 11.0873 14.3824 16.4617 17.4961
22.6902
k = 0.1544 0.2674 0.0565 ( 405 PWs) bands (ev):
-4.1920 5.6625 9.1887 10.2498 12.3552 16.2164 17.5913 17.8251
18.5506
k =-0.3087 0.0000 0.3952 ( 412 PWs) bands (ev):
-2.6909 4.4541 7.5478 7.8436 8.7826 15.7263 18.7078 19.4878
19.8766
k = 0.1544 0.8021 0.0565 ( 400 PWs) bands (ev):
-0.0545 1.3268 4.7279 6.3166 11.5827 15.8209 17.7953 21.6933
22.5831
k = 0.0000 0.5347 0.1694 ( 403 PWs) bands (ev):
-2.0408 2.0853 6.8684 8.4083 12.3713 14.7820 18.3099 19.0434
20.0502
k = 0.6175 0.0000-0.2823 ( 416 PWs) bands (ev):
-0.8611 3.5236 4.1156 7.1638 8.1649 15.1656 20.2593 21.1518
24.0087
k = 0.0000 0.0000 0.5081 ( 413 PWs) bands (ev):
-2.5981 1.9836 10.7776 10.7776 12.8508 12.8508 13.7522 15.1180
23.1601
k = 0.4631 0.8021 0.1694 ( 407 PWs) bands (ev):
-0.3999 0.8186 5.4015 8.8650 10.3494 15.4270 17.8155 20.6963
21.8097
the Fermi energy is 12.9081 ev
! total energy = -25.40329276 Ry
Harris-Foulkes estimate = -25.40329276 Ry
estimated scf accuracy < 2.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.74717743 Ry
hartree contribution = 0.58360887 Ry
xc contribution = -6.77749555 Ry
ewald contribution = -30.95660162 Ry
smearing contrib. (-TS) = 0.00001812 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 -0.00172237
atom 2 type 1 force = 0.00000000 0.00000000 0.00172237
Total force = 0.002436 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 476.73
0.00315561 0.00000000 0.00000000 464.21 0.00 0.00
0.00000000 0.00315561 0.00000000 0.00 464.21 0.00
0.00000000 0.00000000 0.00341100 0.00 0.00 501.78
number of scf cycles = 7
number of bfgs steps = 6
enthalpy old = -24.7478120127 Ry
enthalpy new = -24.7488842451 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0446778044 bohr
new conv_thr = 0.0000000017 Ry
new unit-cell volume = 191.58759 a.u.^3 ( 28.39035 Ang^3 )
density = 8.76173 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.534230211 0.000000000 0.749966951
-0.267115018 0.462656885 0.749967007
-0.267115018 -0.462656885 0.749967007
ATOMIC_POSITIONS (crystal)
As 0.250606924 0.250606898 0.250606898
As -0.250606924 -0.250606898 -0.250606898
Writing output data file pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.95062, renormalised to 10.00000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 291 291 97 3233 3233 645
bravais-lattice index = 0
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 191.5876 (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 = 1.7E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
nstep = 50
celldm(1)= 7.010336 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.534230 0.000000 0.749967 )
a(2) = ( -0.267115 0.462657 0.749967 )
a(3) = ( -0.267115 -0.462657 0.749967 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.247902 0.000000 0.444464 )
b(2) = ( -0.623951 1.080714 0.444464 )
b(3) = ( -0.623951 -1.080714 0.444464 )
PseudoPot. # 1 for As read from file:
/home/giannozz/q-e-mio/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)
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.0000001 0.0000000 0.5638407 )
2 As tau( 2) = ( -0.0000001 0.0000000 -0.5638407 )
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.1666740), wk = 0.0625000
k( 2) = ( -0.1559877 -0.2701786 0.2777900), wk = 0.1875000
k( 3) = ( 0.3119754 0.5403572 -0.0555580), wk = 0.1875000
k( 4) = ( 0.1559877 0.2701786 0.0555580), wk = 0.1875000
k( 5) = ( -0.3119754 0.0000000 0.3889060), wk = 0.1875000
k( 6) = ( 0.1559877 0.8105359 0.0555580), wk = 0.3750000
k( 7) = ( 0.0000000 0.5403572 0.1666740), wk = 0.3750000
k( 8) = ( 0.6239508 0.0000000 -0.2777901), wk = 0.1875000
k( 9) = ( 0.0000000 0.0000000 0.5000220), wk = 0.0625000
k( 10) = ( 0.4679631 0.8105359 0.1666740), wk = 0.1875000
Dense grid: 3233 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 3.64 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 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 = 10.5
total cpu time spent up to now is 3.6 secs
total energy = -25.40052374 Ry
Harris-Foulkes estimate = -25.40264810 Ry
estimated scf accuracy < 0.01476399 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.48E-04, avg # of iterations = 1.0
total cpu time spent up to now is 3.7 secs
total energy = -25.40049097 Ry
Harris-Foulkes estimate = -25.40062406 Ry
estimated scf accuracy < 0.00109811 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 3.7 secs
total energy = -25.40050063 Ry
Harris-Foulkes estimate = -25.40050108 Ry
estimated scf accuracy < 0.00000161 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.61E-08, avg # of iterations = 3.3
total cpu time spent up to now is 3.8 secs
total energy = -25.40050228 Ry
Harris-Foulkes estimate = -25.40050234 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 = 1.3
total cpu time spent up to now is 3.8 secs
total energy = -25.40050229 Ry
Harris-Foulkes estimate = -25.40050230 Ry
estimated scf accuracy < 4.1E-09 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.13E-11, avg # of iterations = 2.1
total cpu time spent up to now is 3.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1667 ( 396 PWs) bands (ev):
-4.8687 8.0783 10.7304 10.7304 13.4203 17.0902 17.0902 18.0661
18.8030
k =-0.1560-0.2702 0.2778 ( 399 PWs) bands (ev):
-3.4050 3.7339 8.3179 12.3831 12.4947 13.7587 15.5213 19.0873
19.8639
k = 0.3120 0.5404-0.0556 ( 401 PWs) bands (ev):
-1.2230 0.2666 9.1544 9.8187 11.2439 14.4270 16.5420 17.2126
22.2416
k = 0.1560 0.2702 0.0556 ( 397 PWs) bands (ev):
-4.1466 5.8232 9.4007 10.1917 12.3513 16.1791 17.3816 17.8071
18.6383
k =-0.3120 0.0000 0.3889 ( 408 PWs) bands (ev):
-2.6880 4.3613 7.6687 8.0954 8.8802 15.7919 18.9587 19.8353
20.2670
k = 0.1560 0.8105 0.0556 ( 405 PWs) bands (ev):
-0.0243 1.4532 4.8196 6.2287 11.6082 16.0390 18.0410 21.6411
22.6553
k = 0.0000 0.5404 0.1667 ( 405 PWs) bands (ev):
-1.9645 2.2156 6.9184 8.4099 12.2542 14.6484 18.3892 19.2809
20.2344
k = 0.6240 0.0000-0.2778 ( 411 PWs) bands (ev):
-0.7890 3.5513 4.1119 7.3888 8.1886 15.0936 20.2860 21.2921
24.0525
k = 0.0000 0.0000 0.5000 ( 407 PWs) bands (ev):
-2.6454 1.8220 11.0678 11.0678 13.1014 13.1014 14.1817 15.5295
23.1658
k = 0.4680 0.8105 0.1667 ( 405 PWs) bands (ev):
-0.4572 0.7610 5.5404 9.0907 10.6091 15.6889 18.2615 20.8469
21.8376
the Fermi energy is 13.1586 ev
! total energy = -25.40050229 Ry
Harris-Foulkes estimate = -25.40050229 Ry
estimated scf accuracy < 3.4E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.81018319 Ry
hartree contribution = 0.57991697 Ry
xc contribution = -6.78587589 Ry
ewald contribution = -31.00474468 Ry
smearing contrib. (-TS) = 0.00001812 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 -0.00260200
atom 2 type 1 force = 0.00000000 0.00000000 0.00260200
Total force = 0.003680 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 489.63
0.00334286 0.00000000 0.00000000 491.75 0.00 0.00
0.00000000 0.00334286 0.00000000 0.00 491.75 0.00
0.00000000 0.00000000 0.00329957 0.00 0.00 485.38
number of scf cycles = 8
number of bfgs steps = 7
enthalpy old = -24.7488842451 Ry
enthalpy new = -24.7493092031 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0078497751 bohr
new conv_thr = 0.0000000026 Ry
new unit-cell volume = 191.15284 a.u.^3 ( 28.32593 Ang^3 )
density = 8.78166 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.534381905 0.000000000 0.747840351
-0.267190866 0.462788256 0.747840408
-0.267190866 -0.462788256 0.747840408
ATOMIC_POSITIONS (crystal)
As 0.250216226 0.250216200 0.250216200
As -0.250216226 -0.250216200 -0.250216200
Writing output data file pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.97726, renormalised to 10.00000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 291 291 97 3233 3233 645
bravais-lattice index = 0
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 191.1528 (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 = 2.6E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
nstep = 50
celldm(1)= 7.010336 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.534382 0.000000 0.747840 )
a(2) = ( -0.267191 0.462788 0.747840 )
a(3) = ( -0.267191 -0.462788 0.747840 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.247547 0.000000 0.445728 )
b(2) = ( -0.623774 1.080408 0.445728 )
b(3) = ( -0.623774 -1.080408 0.445728 )
PseudoPot. # 1 for As read from file:
/home/giannozz/q-e-mio/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)
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.0000001 0.0000000 0.5613654 )
2 As tau( 2) = ( -0.0000001 0.0000000 -0.5613654 )
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.1671480), wk = 0.0625000
k( 2) = ( -0.1559434 -0.2701019 0.2785800), wk = 0.1875000
k( 3) = ( 0.3118868 0.5402039 -0.0557160), wk = 0.1875000
k( 4) = ( 0.1559434 0.2701019 0.0557160), wk = 0.1875000
k( 5) = ( -0.3118868 0.0000000 0.3900119), wk = 0.1875000
k( 6) = ( 0.1559434 0.8103058 0.0557160), wk = 0.3750000
k( 7) = ( 0.0000000 0.5402039 0.1671480), wk = 0.3750000
k( 8) = ( 0.6237737 0.0000000 -0.2785800), wk = 0.1875000
k( 9) = ( 0.0000000 0.0000000 0.5014439), wk = 0.0625000
k( 10) = ( 0.4678303 0.8103058 0.1671479), wk = 0.1875000
Dense grid: 3233 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 3.63 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 4.0 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 10.2
total cpu time spent up to now is 4.2 secs
total energy = -25.39907249 Ry
Harris-Foulkes estimate = -25.40122302 Ry
estimated scf accuracy < 0.01484550 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.48E-04, avg # of iterations = 1.0
total cpu time spent up to now is 4.2 secs
total energy = -25.39905008 Ry
Harris-Foulkes estimate = -25.39918412 Ry
estimated scf accuracy < 0.00110210 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 4.3 secs
total energy = -25.39906001 Ry
Harris-Foulkes estimate = -25.39906047 Ry
estimated scf accuracy < 0.00000165 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.65E-08, avg # of iterations = 3.4
total cpu time spent up to now is 4.3 secs
total energy = -25.39906174 Ry
Harris-Foulkes estimate = -25.39906180 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.34E-09, avg # of iterations = 1.3
total cpu time spent up to now is 4.4 secs
total energy = -25.39906175 Ry
Harris-Foulkes estimate = -25.39906175 Ry
estimated scf accuracy < 5.1E-09 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.13E-11, avg # of iterations = 2.1
total cpu time spent up to now is 4.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1671 ( 396 PWs) bands (ev):
-4.8532 8.1558 10.7449 10.7449 13.4696 17.1331 17.1331 18.1029
18.8646
k =-0.1559-0.2701 0.2786 ( 397 PWs) bands (ev):
-3.3869 3.7582 8.3785 12.4483 12.4881 13.7871 15.5703 19.1687
19.8752
k = 0.3119 0.5402-0.0557 ( 401 PWs) bands (ev):
-1.2088 0.2886 9.2125 9.8408 11.2740 14.4723 16.5971 17.3105
22.3542
k = 0.1559 0.2701 0.0557 ( 397 PWs) bands (ev):
-4.1327 5.8515 9.4158 10.2470 12.3986 16.2579 17.4555 17.8680
18.6917
k =-0.3119 0.0000 0.3900 ( 407 PWs) bands (ev):
-2.6654 4.4178 7.6918 8.1018 8.9100 15.8240 18.9922 19.8638
20.3017
k = 0.1559 0.8103 0.0557 ( 403 PWs) bands (ev):
0.0041 1.4735 4.8360 6.2702 11.6567 16.0738 18.0572 21.7235
22.7437
k = 0.0000 0.5402 0.1671 ( 405 PWs) bands (ev):
-1.9491 2.2371 6.9462 8.4469 12.3217 14.7180 18.4356 19.3186
20.2818
k = 0.6238 0.0000-0.2786 ( 413 PWs) bands (ev):
-0.7677 3.5939 4.1349 7.3963 8.2282 15.1396 20.3516 21.3521
24.1377
k = 0.0000 0.0000 0.5014 ( 407 PWs) bands (ev):
-2.6169 1.8745 11.0777 11.0777 13.1186 13.1186 14.1940 15.5421
23.2360
k = 0.4678 0.8103 0.1671 ( 403 PWs) bands (ev):
-0.4208 0.8004 5.5530 9.1021 10.6261 15.7143 18.2811 20.8974
21.8973
the Fermi energy is 13.4123 ev
! total energy = -25.39906175 Ry
Harris-Foulkes estimate = -25.39906175 Ry
estimated scf accuracy < 3.6E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.84128696 Ry
hartree contribution = 0.57777049 Ry
xc contribution = -6.78958966 Ry
ewald contribution = -31.02853860 Ry
smearing contrib. (-TS) = 0.00000906 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 -0.00093571
atom 2 type 1 force = 0.00000000 0.00000000 0.00093571
Total force = 0.001323 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 496.36
0.00337480 0.00000000 0.00000000 496.45 0.00 0.00
0.00000000 0.00337480 0.00000000 0.00 496.45 0.00
0.00000000 0.00000000 0.00337287 0.00 0.00 496.17
number of scf cycles = 9
number of bfgs steps = 8
enthalpy old = -24.7493092031 Ry
enthalpy new = -24.7493463631 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0034097069 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 190.90573 a.u.^3 ( 28.28931 Ang^3 )
density = 8.79303 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.534162042 0.000000000 0.747488573
-0.267080936 0.462597849 0.747488631
-0.267080936 -0.462597849 0.747488631
ATOMIC_POSITIONS (crystal)
As 0.249999432 0.249999406 0.249999406
As -0.249999432 -0.249999406 -0.249999406
Writing output data file pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.98706, renormalised to 10.00000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 291 291 93 3233 3233 633
bravais-lattice index = 0
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 190.9057 (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-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
nstep = 50
celldm(1)= 7.010336 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.534162 0.000000 0.747489 )
a(2) = ( -0.267081 0.462598 0.747489 )
a(3) = ( -0.267081 -0.462598 0.747489 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.248061 0.000000 0.445938 )
b(2) = ( -0.624030 1.080852 0.445938 )
b(3) = ( -0.624030 -1.080852 0.445938 )
PseudoPot. # 1 for As read from file:
/home/giannozz/q-e-mio/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)
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.0000001 0.0000000 0.5606151 )
2 As tau( 2) = ( -0.0000001 0.0000000 -0.5606151 )
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.1672266), wk = 0.0625000
k( 2) = ( -0.1560076 -0.2702131 0.2787111), wk = 0.1875000
k( 3) = ( 0.3120152 0.5404262 -0.0557422), wk = 0.1875000
k( 4) = ( 0.1560076 0.2702131 0.0557422), wk = 0.1875000
k( 5) = ( -0.3120152 0.0000000 0.3901955), wk = 0.1875000
k( 6) = ( 0.1560076 0.8106393 0.0557422), wk = 0.3750000
k( 7) = ( 0.0000000 0.5404262 0.1672266), wk = 0.3750000
k( 8) = ( 0.6240304 0.0000000 -0.2787111), wk = 0.1875000
k( 9) = ( 0.0000000 0.0000000 0.5016799), wk = 0.0625000
k( 10) = ( 0.4680228 0.8106393 0.1672266), wk = 0.1875000
Dense grid: 3233 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 3.63 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 4.6 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 10.7
total cpu time spent up to now is 4.8 secs
total energy = -25.39822709 Ry
Harris-Foulkes estimate = -25.40038895 Ry
estimated scf accuracy < 0.01488783 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.49E-04, avg # of iterations = 1.0
total cpu time spent up to now is 4.8 secs
total energy = -25.39820540 Ry
Harris-Foulkes estimate = -25.39833980 Ry
estimated scf accuracy < 0.00110437 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 4.9 secs
total energy = -25.39821540 Ry
Harris-Foulkes estimate = -25.39821587 Ry
estimated scf accuracy < 0.00000168 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.68E-08, avg # of iterations = 3.0
total cpu time spent up to now is 4.9 secs
total energy = -25.39821719 Ry
Harris-Foulkes estimate = -25.39821724 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.35E-09, avg # of iterations = 1.1
total cpu time spent up to now is 5.0 secs
total energy = -25.39821720 Ry
Harris-Foulkes estimate = -25.39821720 Ry
estimated scf accuracy < 3.3E-09 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.32E-11, avg # of iterations = 2.7
total cpu time spent up to now is 5.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1672 ( 396 PWs) bands (ev):
-4.8451 8.1805 10.7652 10.7652 13.5036 17.1592 17.1592 18.1327
18.8865
k =-0.1560-0.2702 0.2787 ( 397 PWs) bands (ev):
-3.3773 3.7764 8.3962 12.4873 12.4921 13.8110 15.6020 19.1993
19.8993
k = 0.3120 0.5404-0.0557 ( 401 PWs) bands (ev):
-1.1970 0.3022 9.2312 9.8590 11.2959 14.4958 16.6264 17.3407
22.3829
k = 0.1560 0.2702 0.0557 ( 397 PWs) bands (ev):
-4.1240 5.8729 9.4339 10.2687 12.4203 16.2906 17.4783 17.8953
18.7215
k =-0.3120 0.0000 0.3902 ( 407 PWs) bands (ev):
-2.6548 4.4386 7.7085 8.1179 8.9297 15.8422 19.0205 19.8948
20.3374
k = 0.1560 0.8106 0.0557 ( 402 PWs) bands (ev):
0.0187 1.4894 4.8484 6.2849 11.6800 16.1010 18.0779 21.7576
22.7731
k = 0.0000 0.5404 0.1672 ( 405 PWs) bands (ev):
-1.9380 2.2537 6.9615 8.4644 12.3459 14.7432 18.4612 19.3480
20.3132
k = 0.6240 0.0000-0.2787 ( 410 PWs) bands (ev):
-0.7539 3.6141 4.1464 7.4116 8.2476 15.1577 20.3835 21.3867
24.1770
k = 0.0000 0.0000 0.5017 ( 407 PWs) bands (ev):
-2.6064 1.8904 11.0973 11.0973 13.1397 13.1397 14.2219 15.5695
23.2681
k = 0.4680 0.8106 0.1672 ( 403 PWs) bands (ev):
-0.4075 0.8157 5.5662 9.1191 10.6474 15.7396 18.3129 20.9248
21.9292
the Fermi energy is 13.4463 ev
! total energy = -25.39821720 Ry
Harris-Foulkes estimate = -25.39821720 Ry
estimated scf accuracy < 3.4E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.85885807 Ry
hartree contribution = 0.57658051 Ry
xc contribution = -6.79171681 Ry
ewald contribution = -31.04194802 Ry
smearing contrib. (-TS) = 0.00000906 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 0.00000256
atom 2 type 1 force = 0.00000000 0.00000000 -0.00000256
Total force = 0.000004 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 500.19
0.00340035 0.00000000 0.00000000 500.21 0.00 0.00
0.00000000 0.00340035 0.00000000 0.00 500.21 0.00
0.00000000 0.00000000 0.00339998 0.00 0.00 500.15
bfgs converged in 10 scf cycles and 9 bfgs steps
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03Ry/Bohr, cell < 5.0E-01kbar)
End of BFGS Geometry Optimization
Final enthalpy = -24.7493416951 Ry
Begin final coordinates
new unit-cell volume = 190.90573 a.u.^3 ( 28.28931 Ang^3 )
density = 8.79303 g/cm^3
CELL_PARAMETERS (alat= 7.01033623)
0.534162042 0.000000000 0.747488573
-0.267080936 0.462597849 0.747488631
-0.267080936 -0.462597849 0.747488631
ATOMIC_POSITIONS (crystal)
As 0.249999432 0.249999406 0.249999406
As -0.249999432 -0.249999406 -0.249999406
End final coordinates
Writing output data file pwscf.save/
A final scf calculation at the relaxed structure.
The G-vectors are recalculated for the final unit cell
Results may differ from those at the preceding step.
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 291 291 93 3233 3233 633
bravais-lattice index = 0
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 190.9057 (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-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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) = ( 0.534162 0.000000 0.747489 )
a(2) = ( -0.267081 0.462598 0.747489 )
a(3) = ( -0.267081 -0.462598 0.747489 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.248061 0.000000 0.445938 )
b(2) = ( -0.624030 1.080852 0.445938 )
b(3) = ( -0.624030 -1.080852 0.445938 )
PseudoPot. # 1 for As read from file:
/home/giannozz/q-e-mio/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)
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.0000001 0.0000000 0.5606151 )
2 As tau( 2) = ( -0.0000001 0.0000000 -0.5606151 )
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.1672266), wk = 0.0625000
k( 2) = ( -0.1560076 -0.2702131 0.2787111), wk = 0.1875000
k( 3) = ( 0.3120152 0.5404262 -0.0557422), wk = 0.1875000
k( 4) = ( 0.1560076 0.2702131 0.0557422), wk = 0.1875000
k( 5) = ( -0.3120152 0.0000000 0.3901955), wk = 0.1875000
k( 6) = ( 0.1560076 0.8106393 0.0557422), wk = 0.3750000
k( 7) = ( 0.0000000 0.5404262 0.1672266), wk = 0.3750000
k( 8) = ( 0.6240304 0.0000000 -0.2787111), wk = 0.1875000
k( 9) = ( 0.0000000 0.0000000 0.5016799), wk = 0.0625000
k( 10) = ( 0.4680228 0.8106393 0.1672266), wk = 0.1875000
Dense grid: 3233 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 3.63 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 5.1 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 10.6
total cpu time spent up to now is 5.3 secs
total energy = -25.39822718 Ry
Harris-Foulkes estimate = -25.40038896 Ry
estimated scf accuracy < 0.01488751 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.49E-04, avg # of iterations = 1.0
total cpu time spent up to now is 5.3 secs
total energy = -25.39820547 Ry
Harris-Foulkes estimate = -25.39833986 Ry
estimated scf accuracy < 0.00110424 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 5.4 secs
total energy = -25.39821551 Ry
Harris-Foulkes estimate = -25.39821600 Ry
estimated scf accuracy < 0.00000172 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.72E-08, avg # of iterations = 3.0
total cpu time spent up to now is 5.4 secs
total energy = -25.39821719 Ry
Harris-Foulkes estimate = -25.39821723 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.12E-09, avg # of iterations = 1.3
total cpu time spent up to now is 5.5 secs
total energy = -25.39821720 Ry
Harris-Foulkes estimate = -25.39821720 Ry
estimated scf accuracy < 4.5E-09 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.51E-11, avg # of iterations = 2.0
total cpu time spent up to now is 5.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1672 ( 396 PWs) bands (ev):
-4.8451 8.1805 10.7652 10.7652 13.5036 17.1592 17.1592 18.1327
18.8865
k =-0.1560-0.2702 0.2787 ( 397 PWs) bands (ev):
-3.3773 3.7764 8.3962 12.4873 12.4921 13.8110 15.6020 19.1993
19.8993
k = 0.3120 0.5404-0.0557 ( 401 PWs) bands (ev):
-1.1970 0.3022 9.2312 9.8590 11.2959 14.4958 16.6264 17.3407
22.3829
k = 0.1560 0.2702 0.0557 ( 397 PWs) bands (ev):
-4.1240 5.8729 9.4339 10.2687 12.4203 16.2906 17.4783 17.8953
18.7215
k =-0.3120 0.0000 0.3902 ( 407 PWs) bands (ev):
-2.6548 4.4386 7.7085 8.1179 8.9297 15.8422 19.0205 19.8948
20.3374
k = 0.1560 0.8106 0.0557 ( 402 PWs) bands (ev):
0.0187 1.4894 4.8484 6.2849 11.6800 16.1010 18.0779 21.7576
22.7731
k = 0.0000 0.5404 0.1672 ( 405 PWs) bands (ev):
-1.9380 2.2537 6.9615 8.4644 12.3459 14.7432 18.4612 19.3480
20.3132
k = 0.6240 0.0000-0.2787 ( 410 PWs) bands (ev):
-0.7539 3.6141 4.1464 7.4116 8.2476 15.1577 20.3835 21.3867
24.1770
k = 0.0000 0.0000 0.5017 ( 407 PWs) bands (ev):
-2.6064 1.8904 11.0973 11.0973 13.1397 13.1397 14.2219 15.5695
23.2681
k = 0.4680 0.8106 0.1672 ( 403 PWs) bands (ev):
-0.4075 0.8157 5.5662 9.1191 10.6474 15.7396 18.3129 20.9248
21.9292
the Fermi energy is 13.4463 ev
! total energy = -25.39821720 Ry
Harris-Foulkes estimate = -25.39821720 Ry
estimated scf accuracy < 2.7E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.85885798 Ry
hartree contribution = 0.57658068 Ry
xc contribution = -6.79171690 Ry
ewald contribution = -31.04194802 Ry
smearing contrib. (-TS) = 0.00000906 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 0.00000257
atom 2 type 1 force = 0.00000000 0.00000000 -0.00000257
Total force = 0.000004 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 500.19
0.00340035 0.00000000 0.00000000 500.21 0.00 0.00
0.00000000 0.00340035 0.00000000 0.00 500.21 0.00
0.00000000 0.00000000 0.00339998 0.00 0.00 500.15
Writing output data file pwscf.save/
init_run : 0.65s CPU 0.65s WALL ( 11 calls)
electrons : 3.87s CPU 3.93s WALL ( 11 calls)
update_pot : 0.41s CPU 0.41s WALL ( 9 calls)
forces : 0.21s CPU 0.21s WALL ( 11 calls)
stress : 0.26s CPU 0.26s WALL ( 11 calls)
Called by init_run:
wfcinit : 0.18s CPU 0.18s WALL ( 11 calls)
potinit : 0.20s CPU 0.20s WALL ( 11 calls)
hinit0 : 0.25s CPU 0.25s WALL ( 11 calls)
Called by electrons:
c_bands : 3.31s CPU 3.38s WALL ( 60 calls)
sum_band : 0.50s CPU 0.50s WALL ( 60 calls)
v_of_rho : 0.04s CPU 0.04s WALL ( 79 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 60 calls)
Called by c_bands:
init_us_2 : 0.05s CPU 0.06s WALL ( 1530 calls)
cegterg : 3.26s CPU 3.33s WALL ( 600 calls)
Called by sum_band:
Called by *egterg:
h_psi : 2.78s CPU 2.84s WALL ( 2601 calls)
g_psi : 0.02s CPU 0.03s WALL ( 1891 calls)
cdiaghg : 0.30s CPU 0.31s WALL ( 2481 calls)
Called by h_psi:
h_psi:pot : 2.77s CPU 2.82s WALL ( 2601 calls)
h_psi:calbec : 0.09s CPU 0.09s WALL ( 2601 calls)
vloc_psi : 2.63s CPU 2.68s WALL ( 2601 calls)
add_vuspsi : 0.04s CPU 0.04s WALL ( 2601 calls)
General routines
calbec : 0.10s CPU 0.10s WALL ( 3151 calls)
fft : 0.02s CPU 0.02s WALL ( 291 calls)
ffts : 0.00s CPU 0.00s WALL ( 60 calls)
fftw : 2.67s CPU 2.71s WALL ( 40338 calls)
Parallel routines
PWSCF : 5.45s CPU 5.55s WALL
This run was terminated on: 16:51: 9 17May2019
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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