mirror of https://gitlab.com/QEF/q-e.git
904 lines
39 KiB
Plaintext
904 lines
39 KiB
Plaintext
|
|
Program PWSCF v.6.6 starts on 15Nov2020 at 11:42:18
|
|
|
|
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
|
|
|
|
Serial version
|
|
Waiting for input...
|
|
Reading input from standard input
|
|
|
|
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
|
|
Found symmetry operation: I + ( -0.5000 -0.5000 0.0000)
|
|
This is a supercell, fractional translations are disabled
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 717 717 241 14363 14363 2897
|
|
|
|
|
|
|
|
bravais-lattice index = 1
|
|
lattice parameter (alat) = 10.6000 a.u.
|
|
unit-cell volume = 1191.0160 (a.u.)^3
|
|
number of atoms/cell = 8
|
|
number of atomic types = 2
|
|
number of electrons = 32.00
|
|
number of Kohn-Sham states= 16
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 80.0000 Ry
|
|
convergence threshold = 1.0E-08
|
|
mixing beta = 0.5000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation= SLA PZ NOGX NOGC
|
|
( 1 1 0 0 0 0 0)
|
|
|
|
Using Berry phase electric field
|
|
In a.u.(Ry) cartesian system of reference
|
|
0.0000000000
|
|
0.0000000000
|
|
0.0000000000
|
|
In a.u.(Ry) crystal system of reference
|
|
0.0000000000
|
|
0.0000000000
|
|
0.0000000000
|
|
Number of iterative cycles: 1
|
|
|
|
|
|
celldm(1)= 10.600000 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) = ( 1.000000 0.000000 0.000000 )
|
|
a(2) = ( 0.000000 1.000000 0.000000 )
|
|
a(3) = ( 0.000000 0.000000 1.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.000000 0.000000 0.000000 )
|
|
b(2) = ( 0.000000 1.000000 0.000000 )
|
|
b(3) = ( 0.000000 0.000000 1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Al read from file:
|
|
/home/giannozz/q-e-mio/pseudo/Al.pz-vbc.UPF
|
|
MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
|
|
Pseudo is Norm-conserving, Zval = 3.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 171 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
PseudoPot. # 2 for As read from file:
|
|
/home/giannozz/q-e-mio/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
|
|
Al 3.00 26.98000 Al( 1.00)
|
|
As 5.00 74.90000 As( 1.00)
|
|
|
|
No symmetry found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Al tau( 1) = ( -0.1250000 -0.1250000 -0.1250000 )
|
|
2 Al tau( 2) = ( 0.3750000 0.3750000 -0.1250000 )
|
|
3 Al tau( 3) = ( 0.3750000 -0.1250000 0.3750000 )
|
|
4 Al tau( 4) = ( -0.1250000 0.3750000 0.3750000 )
|
|
5 As tau( 5) = ( 0.1250000 0.1250000 0.1250000 )
|
|
6 As tau( 6) = ( 0.6250000 0.6250000 0.1250000 )
|
|
7 As tau( 7) = ( 0.6250000 0.1250000 0.6250000 )
|
|
8 As tau( 8) = ( 0.1250000 0.6250000 0.6250000 )
|
|
|
|
number of k points= 63
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0317460
|
|
k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0317460
|
|
k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0317460
|
|
k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0317460
|
|
k( 5) = ( 0.0000000 0.0000000 0.5714286), wk = 0.0317460
|
|
k( 6) = ( 0.0000000 0.0000000 0.7142857), wk = 0.0317460
|
|
k( 7) = ( 0.0000000 0.0000000 0.8571429), wk = 0.0317460
|
|
k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0317460
|
|
k( 9) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0317460
|
|
k( 10) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0317460
|
|
k( 11) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0317460
|
|
k( 12) = ( 0.0000000 0.3333333 0.5714286), wk = 0.0317460
|
|
k( 13) = ( 0.0000000 0.3333333 0.7142857), wk = 0.0317460
|
|
k( 14) = ( 0.0000000 0.3333333 0.8571429), wk = 0.0317460
|
|
k( 15) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0317460
|
|
k( 16) = ( 0.0000000 0.6666667 0.1428571), wk = 0.0317460
|
|
k( 17) = ( 0.0000000 0.6666667 0.2857143), wk = 0.0317460
|
|
k( 18) = ( 0.0000000 0.6666667 0.4285714), wk = 0.0317460
|
|
k( 19) = ( 0.0000000 0.6666667 0.5714286), wk = 0.0317460
|
|
k( 20) = ( 0.0000000 0.6666667 0.7142857), wk = 0.0317460
|
|
k( 21) = ( 0.0000000 0.6666667 0.8571429), wk = 0.0317460
|
|
k( 22) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0317460
|
|
k( 23) = ( 0.3333333 0.0000000 0.1428571), wk = 0.0317460
|
|
k( 24) = ( 0.3333333 0.0000000 0.2857143), wk = 0.0317460
|
|
k( 25) = ( 0.3333333 0.0000000 0.4285714), wk = 0.0317460
|
|
k( 26) = ( 0.3333333 0.0000000 0.5714286), wk = 0.0317460
|
|
k( 27) = ( 0.3333333 0.0000000 0.7142857), wk = 0.0317460
|
|
k( 28) = ( 0.3333333 0.0000000 0.8571429), wk = 0.0317460
|
|
k( 29) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0317460
|
|
k( 30) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0317460
|
|
k( 31) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0317460
|
|
k( 32) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0317460
|
|
k( 33) = ( 0.3333333 0.3333333 0.5714286), wk = 0.0317460
|
|
k( 34) = ( 0.3333333 0.3333333 0.7142857), wk = 0.0317460
|
|
k( 35) = ( 0.3333333 0.3333333 0.8571429), wk = 0.0317460
|
|
k( 36) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0317460
|
|
k( 37) = ( 0.3333333 0.6666667 0.1428571), wk = 0.0317460
|
|
k( 38) = ( 0.3333333 0.6666667 0.2857143), wk = 0.0317460
|
|
k( 39) = ( 0.3333333 0.6666667 0.4285714), wk = 0.0317460
|
|
k( 40) = ( 0.3333333 0.6666667 0.5714286), wk = 0.0317460
|
|
k( 41) = ( 0.3333333 0.6666667 0.7142857), wk = 0.0317460
|
|
k( 42) = ( 0.3333333 0.6666667 0.8571429), wk = 0.0317460
|
|
k( 43) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0317460
|
|
k( 44) = ( 0.6666667 0.0000000 0.1428571), wk = 0.0317460
|
|
k( 45) = ( 0.6666667 0.0000000 0.2857143), wk = 0.0317460
|
|
k( 46) = ( 0.6666667 0.0000000 0.4285714), wk = 0.0317460
|
|
k( 47) = ( 0.6666667 0.0000000 0.5714286), wk = 0.0317460
|
|
k( 48) = ( 0.6666667 0.0000000 0.7142857), wk = 0.0317460
|
|
k( 49) = ( 0.6666667 0.0000000 0.8571429), wk = 0.0317460
|
|
k( 50) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0317460
|
|
k( 51) = ( 0.6666667 0.3333333 0.1428571), wk = 0.0317460
|
|
k( 52) = ( 0.6666667 0.3333333 0.2857143), wk = 0.0317460
|
|
k( 53) = ( 0.6666667 0.3333333 0.4285714), wk = 0.0317460
|
|
k( 54) = ( 0.6666667 0.3333333 0.5714286), wk = 0.0317460
|
|
k( 55) = ( 0.6666667 0.3333333 0.7142857), wk = 0.0317460
|
|
k( 56) = ( 0.6666667 0.3333333 0.8571429), wk = 0.0317460
|
|
k( 57) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0317460
|
|
k( 58) = ( 0.6666667 0.6666667 0.1428571), wk = 0.0317460
|
|
k( 59) = ( 0.6666667 0.6666667 0.2857143), wk = 0.0317460
|
|
k( 60) = ( 0.6666667 0.6666667 0.4285714), wk = 0.0317460
|
|
k( 61) = ( 0.6666667 0.6666667 0.5714286), wk = 0.0317460
|
|
k( 62) = ( 0.6666667 0.6666667 0.7142857), wk = 0.0317460
|
|
k( 63) = ( 0.6666667 0.6666667 0.8571429), wk = 0.0317460
|
|
|
|
Dense grid: 14363 G-vectors FFT dimensions: ( 32, 32, 32)
|
|
|
|
Estimated max dynamical RAM per process > 39.58 MB
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 31.99097, renormalised to 32.00000
|
|
Starting wfcs are random
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 20.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 10.2
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.20E-04, avg # of iterations = 3.4
|
|
|
|
Expectation value of exp(iGx): (0.132842024167835,-2.139330716217135E-004)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) -7.684454743276344E-003
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
|
|
Expectation value of exp(iGx): (0.133262379162290,-1.189806400583969E-003)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) -4.260182355144174E-002
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
|
|
Expectation value of exp(iGx): (0.397373416933782,-6.794047665676295E-004)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) -8.158312672673428E-003
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
Electronic Dipole on Cartesian axes
|
|
1 -7.684454743276344E-003
|
|
2 -4.260182355144174E-002
|
|
3 -8.158312672673428E-003
|
|
Ionic Dipole on Cartesian axes
|
|
1 134.915973850393
|
|
2 134.915973850393
|
|
3 134.915973850393
|
|
|
|
total cpu time spent up to now is 10.0 secs
|
|
|
|
total energy = -68.01786873 Ry
|
|
estimated scf accuracy < 0.26584793 Ry
|
|
|
|
iteration # 2 ecut= 20.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.31E-04, avg # of iterations = 1.9
|
|
|
|
Expectation value of exp(iGx): (0.124460112505936,-1.816773210094731E-004)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) -6.965322187416582E-003
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
|
|
Expectation value of exp(iGx): (0.124768418303811,-5.668104643751547E-004)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) -2.167710058329774E-002
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
|
|
Expectation value of exp(iGx): (0.393815111634507,3.513901507566338E-005)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) 4.257632737163388E-004
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
Electronic Dipole on Cartesian axes
|
|
1 -6.965322187416582E-003
|
|
2 -2.167710058329774E-002
|
|
3 4.257632737163388E-004
|
|
Ionic Dipole on Cartesian axes
|
|
1 134.915973850393
|
|
2 134.915973850393
|
|
3 134.915973850393
|
|
|
|
total cpu time spent up to now is 12.5 secs
|
|
|
|
total energy = -68.03460537 Ry
|
|
estimated scf accuracy < 0.03021031 Ry
|
|
|
|
iteration # 3 ecut= 20.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.44E-05, avg # of iterations = 3.1
|
|
|
|
Expectation value of exp(iGx): (0.118904775278309,-2.564731541055868E-005)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) -1.029232757249096E-003
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
|
|
Expectation value of exp(iGx): (0.119076465944076,-2.193668523367122E-004)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) -8.790540232873236E-003
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
|
|
Expectation value of exp(iGx): (0.388404482972915,2.465016580193821E-004)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) 3.028353318301566E-003
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
Electronic Dipole on Cartesian axes
|
|
1 -1.029232757249096E-003
|
|
2 -8.790540232873236E-003
|
|
3 3.028353318301566E-003
|
|
Ionic Dipole on Cartesian axes
|
|
1 134.915973850393
|
|
2 134.915973850393
|
|
3 134.915973850393
|
|
|
|
total cpu time spent up to now is 15.5 secs
|
|
|
|
total energy = -68.04042035 Ry
|
|
estimated scf accuracy < 0.00335897 Ry
|
|
|
|
iteration # 4 ecut= 20.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.05E-05, avg # of iterations = 4.0
|
|
|
|
Expectation value of exp(iGx): (0.118362706505018,2.038778328164925E-005)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) 8.219134876668160E-004
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
|
|
Expectation value of exp(iGx): (0.118410271344334,-8.530433424810209E-005)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) -3.437578598223344E-003
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
|
|
Expectation value of exp(iGx): (0.388290177288256,2.931308777588543E-004)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) 3.602268431649735E-003
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
Electronic Dipole on Cartesian axes
|
|
1 8.219134876668160E-004
|
|
2 -3.437578598223344E-003
|
|
3 3.602268431649735E-003
|
|
Ionic Dipole on Cartesian axes
|
|
1 134.915973850393
|
|
2 134.915973850393
|
|
3 134.915973850393
|
|
|
|
total cpu time spent up to now is 18.8 secs
|
|
|
|
total energy = -68.04153863 Ry
|
|
estimated scf accuracy < 0.00042931 Ry
|
|
|
|
iteration # 5 ecut= 20.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.34E-06, avg # of iterations = 4.2
|
|
|
|
Expectation value of exp(iGx): (0.117612291856138,-9.899725273707907E-006)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) -4.016441253436087E-004
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
|
|
Expectation value of exp(iGx): (0.117629781917935,-7.536452574802494E-006)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) -3.057177597828904E-004
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
|
|
Expectation value of exp(iGx): (0.387127358500830,6.517658598977592E-006)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) 8.033572809331006E-005
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
Electronic Dipole on Cartesian axes
|
|
1 -4.016441253436087E-004
|
|
2 -3.057177597828904E-004
|
|
3 8.033572809331006E-005
|
|
Ionic Dipole on Cartesian axes
|
|
1 134.915973850393
|
|
2 134.915973850393
|
|
3 134.915973850393
|
|
|
|
total cpu time spent up to now is 21.9 secs
|
|
|
|
total energy = -68.04164991 Ry
|
|
estimated scf accuracy < 0.00005392 Ry
|
|
|
|
iteration # 6 ecut= 20.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.69E-07, avg # of iterations = 3.4
|
|
|
|
Expectation value of exp(iGx): (0.117411157426045,1.037831691419737E-006)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) 4.217824929121510E-005
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
|
|
Expectation value of exp(iGx): (0.117418506355095,-7.470162765076788E-006)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) -3.035739509355930E-004
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
|
|
Expectation value of exp(iGx): (0.386746615185929,-7.673588201648554E-006)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) -9.467666648639847E-005
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
Electronic Dipole on Cartesian axes
|
|
1 4.217824929121510E-005
|
|
2 -3.035739509355930E-004
|
|
3 -9.467666648639847E-005
|
|
Ionic Dipole on Cartesian axes
|
|
1 134.915973850393
|
|
2 134.915973850393
|
|
3 134.915973850393
|
|
|
|
total cpu time spent up to now is 25.1 secs
|
|
|
|
total energy = -68.04166924 Ry
|
|
estimated scf accuracy < 0.00000308 Ry
|
|
|
|
iteration # 7 ecut= 20.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.62E-09, avg # of iterations = 5.2
|
|
|
|
Expectation value of exp(iGx): (0.117289802153752,2.002892909837512E-006)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) 8.148327309501724E-005
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
|
|
Expectation value of exp(iGx): (0.117289774557992,-1.118333285906779E-006)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) -4.549692973856506E-005
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
|
|
Expectation value of exp(iGx): (0.386518407360738,-1.098594234427404E-005)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) -1.356244919631895E-004
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
Electronic Dipole on Cartesian axes
|
|
1 8.148327309501724E-005
|
|
2 -4.549692973856506E-005
|
|
3 -1.356244919631895E-004
|
|
Ionic Dipole on Cartesian axes
|
|
1 134.915973850393
|
|
2 134.915973850393
|
|
3 134.915973850393
|
|
|
|
total cpu time spent up to now is 28.9 secs
|
|
|
|
total energy = -68.04167059 Ry
|
|
estimated scf accuracy < 0.00000166 Ry
|
|
|
|
iteration # 8 ecut= 20.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.20E-09, avg # of iterations = 2.1
|
|
|
|
Expectation value of exp(iGx): (0.117294161590797,-6.753268178886726E-007)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) -2.747315848071653E-005
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
|
|
Expectation value of exp(iGx): (0.117293662640216,-5.947969325413084E-007)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) -2.419720270366868E-005
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
|
|
Expectation value of exp(iGx): (0.386521503964822,-5.072465822405885E-006)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) -6.262048964560494E-005
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
Electronic Dipole on Cartesian axes
|
|
1 -2.747315848071653E-005
|
|
2 -2.419720270366868E-005
|
|
3 -6.262048964560494E-005
|
|
Ionic Dipole on Cartesian axes
|
|
1 134.915973850393
|
|
2 134.915973850393
|
|
3 134.915973850393
|
|
|
|
total cpu time spent up to now is 31.5 secs
|
|
|
|
total energy = -68.04167071 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
iteration # 9 ecut= 20.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.54E-10, avg # of iterations = 5.6
|
|
|
|
Expectation value of exp(iGx): (0.117321359773616,-2.774005379123780E-007)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) -1.128239242739868E-005
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
|
|
Expectation value of exp(iGx): (0.117321366968242,5.512311931438413E-008)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) 2.241958975533920E-006
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
|
|
Expectation value of exp(iGx): (0.386562537277128,1.488622907246627E-006)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) 1.837536290402088E-005
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
Electronic Dipole on Cartesian axes
|
|
1 -1.128239242739868E-005
|
|
2 2.241958975533920E-006
|
|
3 1.837536290402088E-005
|
|
Ionic Dipole on Cartesian axes
|
|
1 134.915973850393
|
|
2 134.915973850393
|
|
3 134.915973850393
|
|
|
|
total cpu time spent up to now is 35.7 secs
|
|
|
|
total energy = -68.04167075 Ry
|
|
estimated scf accuracy < 0.00000018 Ry
|
|
|
|
iteration # 10 ecut= 20.00 Ry beta= 0.50
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.54E-10, avg # of iterations = 2.0
|
|
|
|
Expectation value of exp(iGx): (0.117309415156958,6.682483567085722E-008)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) 2.718166277899840E-006
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
|
|
Expectation value of exp(iGx): (0.117309526851960,-5.368072787242115E-008)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) -2.183514615196835E-006
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
|
|
Expectation value of exp(iGx): (0.386544467242241,6.300834271043623E-007)
|
|
1.00000000000000
|
|
Electronic Dipole per cell (Ry a.u.) 7.778029493594208E-006
|
|
Ionic Dipole per cell (Ry a.u.) 134.915973850393
|
|
Electronic Dipole on Cartesian axes
|
|
1 2.718166277899840E-006
|
|
2 -2.183514615196835E-006
|
|
3 7.778029493594208E-006
|
|
Ionic Dipole on Cartesian axes
|
|
1 134.915973850393
|
|
2 134.915973850393
|
|
3 134.915973850393
|
|
|
|
total cpu time spent up to now is 38.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1791 PWs) bands (ev):
|
|
|
|
-7.1207 -5.0873 -5.0873 -5.0872 -0.6499 -0.6497 -0.6497 2.6719
|
|
2.6719 2.6721 2.6722 2.6722 2.6722 4.8557 4.8561 4.8561
|
|
|
|
k = 0.0000 0.0000 0.1429 ( 1803 PWs) bands (ev):
|
|
|
|
-7.0518 -5.2528 -5.0812 -5.0811 -0.5945 -0.5945 -0.3983 2.4504
|
|
2.4504 2.5075 2.5075 2.7435 2.7435 4.2802 4.6709 4.6709
|
|
|
|
k = 0.0000 0.0000 0.2857 ( 1791 PWs) bands (ev):
|
|
|
|
-6.8494 -5.6475 -5.0667 -5.0667 -0.4487 -0.4487 0.2575 1.9972
|
|
1.9972 2.2061 2.2061 2.9556 2.9556 3.2335 4.2358 4.2358
|
|
|
|
k = 0.0000 0.0000 0.4286 ( 1811 PWs) bands (ev):
|
|
|
|
-6.5255 -6.1069 -5.0552 -5.0552 -0.3021 -0.3021 1.1448 1.6454
|
|
1.6454 2.0042 2.0042 2.1580 3.2958 3.2958 3.7395 3.7395
|
|
|
|
k = 0.0000 0.0000 0.5714 ( 1811 PWs) bands (ev):
|
|
|
|
-6.5255 -6.1069 -5.0552 -5.0552 -0.3021 -0.3021 1.1448 1.6454
|
|
1.6454 2.0042 2.0042 2.1580 3.2958 3.2958 3.7395 3.7395
|
|
|
|
k = 0.0000 0.0000 0.7143 ( 1791 PWs) bands (ev):
|
|
|
|
-6.8494 -5.6475 -5.0667 -5.0667 -0.4487 -0.4487 0.2575 1.9972
|
|
1.9972 2.2061 2.2061 2.9556 2.9556 3.2335 4.2358 4.2358
|
|
|
|
k = 0.0000 0.0000 0.8571 ( 1803 PWs) bands (ev):
|
|
|
|
-7.0518 -5.2528 -5.0812 -5.0811 -0.5945 -0.5945 -0.3983 2.4504
|
|
2.4504 2.5075 2.5075 2.7435 2.7435 4.2802 4.6709 4.6709
|
|
|
|
k = 0.0000 0.3333 0.0000 ( 1783 PWs) bands (ev):
|
|
|
|
-6.7540 -5.8001 -5.0619 -5.0619 -0.3930 -0.3929 0.5343 1.8542
|
|
1.8543 2.1211 2.1211 2.8718 3.0554 3.0557 4.0700 4.0704
|
|
|
|
k = 0.0000 0.3333 0.1429 ( 1807 PWs) bands (ev):
|
|
|
|
-6.6914 -5.7616 -5.1810 -5.0935 -0.3625 -0.2795 0.4540 1.4578
|
|
1.8487 2.3845 2.4642 2.6631 2.8059 3.0691 3.8423 4.3444
|
|
|
|
k = 0.0000 0.3333 0.2857 ( 1805 PWs) bands (ev):
|
|
|
|
-6.5083 -5.6537 -5.4831 -5.1864 -0.2840 0.0331 0.2515 1.2417
|
|
1.7647 1.9944 2.2718 2.9621 3.1470 3.2117 3.3359 4.5574
|
|
|
|
k = 0.0000 0.3333 0.4286 ( 1795 PWs) bands (ev):
|
|
|
|
-6.2205 -5.8598 -5.4982 -5.3303 -0.1641 0.0199 0.4978 1.0849
|
|
1.3550 1.7362 2.3191 2.7870 3.2992 3.4006 3.6710 4.2958
|
|
|
|
k = 0.0000 0.3333 0.5714 ( 1795 PWs) bands (ev):
|
|
|
|
-6.2205 -5.8598 -5.4982 -5.3303 -0.1641 0.0199 0.4978 1.0849
|
|
1.3550 1.7362 2.3191 2.7870 3.2992 3.4006 3.6710 4.2958
|
|
|
|
k = 0.0000 0.3333 0.7143 ( 1805 PWs) bands (ev):
|
|
|
|
-6.5083 -5.6537 -5.4831 -5.1864 -0.2840 0.0331 0.2515 1.2417
|
|
1.7647 1.9944 2.2718 2.9621 3.1470 3.2117 3.3359 4.5574
|
|
|
|
k = 0.0000 0.3333 0.8571 ( 1807 PWs) bands (ev):
|
|
|
|
-6.6914 -5.7616 -5.1810 -5.0935 -0.3625 -0.2795 0.4540 1.4578
|
|
1.8487 2.3845 2.4642 2.6631 2.8059 3.0691 3.8423 4.3444
|
|
|
|
k = 0.0000 0.6667 0.0000 ( 1783 PWs) bands (ev):
|
|
|
|
-6.7540 -5.8001 -5.0619 -5.0619 -0.3930 -0.3929 0.5343 1.8542
|
|
1.8543 2.1211 2.1211 2.8718 3.0554 3.0557 4.0700 4.0704
|
|
|
|
k = 0.0000 0.6667 0.1429 ( 1807 PWs) bands (ev):
|
|
|
|
-6.6914 -5.7616 -5.1810 -5.0935 -0.3625 -0.2795 0.4540 1.4578
|
|
1.8487 2.3845 2.4642 2.6631 2.8059 3.0691 3.8423 4.3444
|
|
|
|
k = 0.0000 0.6667 0.2857 ( 1805 PWs) bands (ev):
|
|
|
|
-6.5083 -5.6537 -5.4831 -5.1864 -0.2840 0.0331 0.2515 1.2417
|
|
1.7647 1.9944 2.2718 2.9621 3.1470 3.2117 3.3359 4.5574
|
|
|
|
k = 0.0000 0.6667 0.4286 ( 1795 PWs) bands (ev):
|
|
|
|
-6.2205 -5.8598 -5.4982 -5.3303 -0.1641 0.0199 0.4978 1.0849
|
|
1.3550 1.7362 2.3191 2.7870 3.2992 3.4006 3.6710 4.2958
|
|
|
|
k = 0.0000 0.6667 0.5714 ( 1795 PWs) bands (ev):
|
|
|
|
-6.2205 -5.8598 -5.4982 -5.3303 -0.1641 0.0199 0.4978 1.0849
|
|
1.3550 1.7362 2.3191 2.7870 3.2992 3.4006 3.6710 4.2958
|
|
|
|
k = 0.0000 0.6667 0.7143 ( 1805 PWs) bands (ev):
|
|
|
|
-6.5083 -5.6537 -5.4831 -5.1864 -0.2840 0.0331 0.2515 1.2417
|
|
1.7647 1.9944 2.2718 2.9621 3.1470 3.2117 3.3359 4.5574
|
|
|
|
k = 0.0000 0.6667 0.8571 ( 1807 PWs) bands (ev):
|
|
|
|
-6.6914 -5.7616 -5.1810 -5.0935 -0.3625 -0.2795 0.4540 1.4578
|
|
1.8487 2.3845 2.4642 2.6631 2.8059 3.0691 3.8423 4.3444
|
|
|
|
k = 0.3333 0.0000 0.0000 ( 1783 PWs) bands (ev):
|
|
|
|
-6.7540 -5.8001 -5.0619 -5.0619 -0.3929 -0.3929 0.5343 1.8542
|
|
1.8543 2.1211 2.1211 2.8718 3.0554 3.0557 4.0700 4.0704
|
|
|
|
k = 0.3333 0.0000 0.1429 ( 1807 PWs) bands (ev):
|
|
|
|
-6.6914 -5.7616 -5.1810 -5.0935 -0.3625 -0.2795 0.4540 1.4578
|
|
1.8487 2.3845 2.4642 2.6631 2.8059 3.0691 3.8423 4.3444
|
|
|
|
k = 0.3333 0.0000 0.2857 ( 1805 PWs) bands (ev):
|
|
|
|
-6.5083 -5.6537 -5.4831 -5.1864 -0.2840 0.0331 0.2515 1.2417
|
|
1.7647 1.9944 2.2718 2.9621 3.1470 3.2117 3.3359 4.5574
|
|
|
|
k = 0.3333 0.0000 0.4286 ( 1795 PWs) bands (ev):
|
|
|
|
-6.2205 -5.8598 -5.4982 -5.3303 -0.1641 0.0199 0.4978 1.0849
|
|
1.3550 1.7362 2.3191 2.7870 3.2992 3.4006 3.6710 4.2958
|
|
|
|
k = 0.3333 0.0000 0.5714 ( 1795 PWs) bands (ev):
|
|
|
|
-6.2205 -5.8598 -5.4982 -5.3303 -0.1641 0.0199 0.4978 1.0849
|
|
1.3550 1.7362 2.3191 2.7870 3.2992 3.4006 3.6710 4.2958
|
|
|
|
k = 0.3333 0.0000 0.7143 ( 1805 PWs) bands (ev):
|
|
|
|
-6.5083 -5.6537 -5.4831 -5.1864 -0.2840 0.0331 0.2515 1.2417
|
|
1.7647 1.9944 2.2718 2.9621 3.1470 3.2117 3.3359 4.5574
|
|
|
|
k = 0.3333 0.0000 0.8571 ( 1807 PWs) bands (ev):
|
|
|
|
-6.6914 -5.7616 -5.1810 -5.0935 -0.3625 -0.2795 0.4540 1.4578
|
|
1.8487 2.3845 2.4642 2.6631 2.8059 3.0691 3.8423 4.3444
|
|
|
|
k = 0.3333 0.3333 0.0000 ( 1805 PWs) bands (ev):
|
|
|
|
-6.4229 -5.6056 -5.6056 -5.2297 -0.2495 0.1727 0.1727 1.2441
|
|
1.5305 2.0839 2.0839 3.1492 3.1926 3.1927 3.3206 4.5250
|
|
|
|
k = 0.3333 0.3333 0.1429 ( 1804 PWs) bands (ev):
|
|
|
|
-6.3700 -5.5912 -5.5912 -5.2926 -0.3818 -0.0342 -0.0341 1.1396
|
|
1.6147 2.2943 2.2943 3.2908 3.2908 3.3729 3.5659 4.4603
|
|
|
|
k = 0.3333 0.3333 0.2857 ( 1797 PWs) bands (ev):
|
|
|
|
-6.2179 -5.5582 -5.5582 -5.4690 -0.4989 -0.3922 -0.3922 0.4986
|
|
2.4194 2.6336 2.6336 3.5227 3.5227 3.5258 4.1296 4.2807
|
|
|
|
k = 0.3333 0.3333 0.4286 ( 1794 PWs) bands (ev):
|
|
|
|
-5.9883 -5.7203 -5.5309 -5.5309 -0.6233 -0.6233 -0.3920 -0.0443
|
|
2.8428 2.8428 3.3294 3.6886 3.6886 3.7562 4.0257 4.0569
|
|
|
|
k = 0.3333 0.3333 0.5714 ( 1794 PWs) bands (ev):
|
|
|
|
-5.9883 -5.7203 -5.5309 -5.5309 -0.6233 -0.6233 -0.3920 -0.0443
|
|
2.8428 2.8428 3.3294 3.6886 3.6886 3.7562 4.0257 4.0569
|
|
|
|
k = 0.3333 0.3333 0.7143 ( 1797 PWs) bands (ev):
|
|
|
|
-6.2179 -5.5582 -5.5582 -5.4690 -0.4989 -0.3922 -0.3922 0.4986
|
|
2.4194 2.6336 2.6336 3.5227 3.5227 3.5258 4.1296 4.2807
|
|
|
|
k = 0.3333 0.3333 0.8571 ( 1804 PWs) bands (ev):
|
|
|
|
-6.3700 -5.5912 -5.5912 -5.2926 -0.3818 -0.0342 -0.0341 1.1396
|
|
1.6147 2.2943 2.2943 3.2908 3.2908 3.3729 3.5659 4.4603
|
|
|
|
k = 0.3333 0.6667 0.0000 ( 1805 PWs) bands (ev):
|
|
|
|
-6.4229 -5.6056 -5.6056 -5.2297 -0.2495 0.1727 0.1727 1.2441
|
|
1.5305 2.0839 2.0839 3.1492 3.1926 3.1927 3.3206 4.5250
|
|
|
|
k = 0.3333 0.6667 0.1429 ( 1804 PWs) bands (ev):
|
|
|
|
-6.3700 -5.5912 -5.5912 -5.2926 -0.3818 -0.0342 -0.0341 1.1396
|
|
1.6147 2.2943 2.2943 3.2908 3.2908 3.3729 3.5659 4.4603
|
|
|
|
k = 0.3333 0.6667 0.2857 ( 1797 PWs) bands (ev):
|
|
|
|
-6.2179 -5.5582 -5.5582 -5.4690 -0.4989 -0.3922 -0.3922 0.4986
|
|
2.4194 2.6336 2.6336 3.5227 3.5227 3.5258 4.1296 4.2807
|
|
|
|
k = 0.3333 0.6667 0.4286 ( 1794 PWs) bands (ev):
|
|
|
|
-5.9883 -5.7203 -5.5309 -5.5309 -0.6233 -0.6233 -0.3920 -0.0443
|
|
2.8428 2.8428 3.3294 3.6886 3.6886 3.7562 4.0257 4.0569
|
|
|
|
k = 0.3333 0.6667 0.5714 ( 1794 PWs) bands (ev):
|
|
|
|
-5.9883 -5.7203 -5.5309 -5.5309 -0.6233 -0.6233 -0.3920 -0.0443
|
|
2.8428 2.8428 3.3294 3.6886 3.6886 3.7562 4.0257 4.0569
|
|
|
|
k = 0.3333 0.6667 0.7143 ( 1797 PWs) bands (ev):
|
|
|
|
-6.2179 -5.5582 -5.5582 -5.4690 -0.4989 -0.3922 -0.3922 0.4986
|
|
2.4194 2.6336 2.6336 3.5227 3.5227 3.5258 4.1296 4.2807
|
|
|
|
k = 0.3333 0.6667 0.8571 ( 1804 PWs) bands (ev):
|
|
|
|
-6.3700 -5.5912 -5.5912 -5.2926 -0.3818 -0.0342 -0.0341 1.1396
|
|
1.6147 2.2943 2.2943 3.2908 3.2908 3.3729 3.5659 4.4603
|
|
|
|
k = 0.6667 0.0000 0.0000 ( 1783 PWs) bands (ev):
|
|
|
|
-6.7540 -5.8001 -5.0619 -5.0619 -0.3929 -0.3929 0.5343 1.8542
|
|
1.8543 2.1211 2.1211 2.8718 3.0554 3.0557 4.0700 4.0704
|
|
|
|
k = 0.6667 0.0000 0.1429 ( 1807 PWs) bands (ev):
|
|
|
|
-6.6914 -5.7616 -5.1810 -5.0935 -0.3625 -0.2795 0.4540 1.4578
|
|
1.8487 2.3845 2.4642 2.6631 2.8059 3.0691 3.8423 4.3444
|
|
|
|
k = 0.6667 0.0000 0.2857 ( 1805 PWs) bands (ev):
|
|
|
|
-6.5083 -5.6537 -5.4831 -5.1864 -0.2840 0.0331 0.2515 1.2417
|
|
1.7647 1.9944 2.2718 2.9621 3.1470 3.2117 3.3359 4.5574
|
|
|
|
k = 0.6667 0.0000 0.4286 ( 1795 PWs) bands (ev):
|
|
|
|
-6.2205 -5.8598 -5.4982 -5.3303 -0.1641 0.0199 0.4978 1.0849
|
|
1.3550 1.7362 2.3191 2.7870 3.2992 3.4006 3.6710 4.2958
|
|
|
|
k = 0.6667 0.0000 0.5714 ( 1795 PWs) bands (ev):
|
|
|
|
-6.2205 -5.8598 -5.4982 -5.3303 -0.1641 0.0199 0.4978 1.0849
|
|
1.3550 1.7362 2.3191 2.7870 3.2992 3.4006 3.6710 4.2958
|
|
|
|
k = 0.6667 0.0000 0.7143 ( 1805 PWs) bands (ev):
|
|
|
|
-6.5083 -5.6537 -5.4831 -5.1864 -0.2840 0.0331 0.2515 1.2417
|
|
1.7647 1.9944 2.2718 2.9621 3.1470 3.2117 3.3359 4.5574
|
|
|
|
k = 0.6667 0.0000 0.8571 ( 1807 PWs) bands (ev):
|
|
|
|
-6.6914 -5.7616 -5.1810 -5.0935 -0.3625 -0.2795 0.4540 1.4578
|
|
1.8487 2.3845 2.4642 2.6631 2.8059 3.0691 3.8423 4.3444
|
|
|
|
k = 0.6667 0.3333 0.0000 ( 1805 PWs) bands (ev):
|
|
|
|
-6.4229 -5.6056 -5.6056 -5.2297 -0.2495 0.1727 0.1727 1.2441
|
|
1.5305 2.0839 2.0839 3.1492 3.1926 3.1927 3.3206 4.5250
|
|
|
|
k = 0.6667 0.3333 0.1429 ( 1804 PWs) bands (ev):
|
|
|
|
-6.3700 -5.5912 -5.5912 -5.2926 -0.3818 -0.0342 -0.0341 1.1396
|
|
1.6147 2.2943 2.2943 3.2908 3.2908 3.3729 3.5659 4.4603
|
|
|
|
k = 0.6667 0.3333 0.2857 ( 1797 PWs) bands (ev):
|
|
|
|
-6.2179 -5.5582 -5.5582 -5.4690 -0.4989 -0.3922 -0.3922 0.4986
|
|
2.4194 2.6336 2.6336 3.5227 3.5227 3.5258 4.1296 4.2807
|
|
|
|
k = 0.6667 0.3333 0.4286 ( 1794 PWs) bands (ev):
|
|
|
|
-5.9883 -5.7203 -5.5309 -5.5309 -0.6233 -0.6233 -0.3920 -0.0443
|
|
2.8428 2.8428 3.3294 3.6886 3.6886 3.7562 4.0257 4.0569
|
|
|
|
k = 0.6667 0.3333 0.5714 ( 1794 PWs) bands (ev):
|
|
|
|
-5.9883 -5.7203 -5.5309 -5.5309 -0.6233 -0.6233 -0.3920 -0.0443
|
|
2.8428 2.8428 3.3294 3.6886 3.6886 3.7562 4.0257 4.0569
|
|
|
|
k = 0.6667 0.3333 0.7143 ( 1797 PWs) bands (ev):
|
|
|
|
-6.2179 -5.5582 -5.5582 -5.4690 -0.4989 -0.3922 -0.3922 0.4986
|
|
2.4194 2.6336 2.6336 3.5227 3.5227 3.5258 4.1296 4.2807
|
|
|
|
k = 0.6667 0.3333 0.8571 ( 1804 PWs) bands (ev):
|
|
|
|
-6.3700 -5.5912 -5.5912 -5.2926 -0.3818 -0.0342 -0.0341 1.1396
|
|
1.6147 2.2943 2.2943 3.2908 3.2908 3.3729 3.5659 4.4603
|
|
|
|
k = 0.6667 0.6667 0.0000 ( 1805 PWs) bands (ev):
|
|
|
|
-6.4229 -5.6056 -5.6056 -5.2297 -0.2495 0.1727 0.1727 1.2441
|
|
1.5305 2.0839 2.0839 3.1492 3.1926 3.1927 3.3206 4.5250
|
|
|
|
k = 0.6667 0.6667 0.1429 ( 1804 PWs) bands (ev):
|
|
|
|
-6.3700 -5.5912 -5.5912 -5.2926 -0.3818 -0.0342 -0.0341 1.1396
|
|
1.6147 2.2943 2.2943 3.2908 3.2908 3.3729 3.5659 4.4603
|
|
|
|
k = 0.6667 0.6667 0.2857 ( 1797 PWs) bands (ev):
|
|
|
|
-6.2179 -5.5582 -5.5582 -5.4690 -0.4989 -0.3922 -0.3922 0.4986
|
|
2.4194 2.6336 2.6336 3.5227 3.5227 3.5258 4.1296 4.2807
|
|
|
|
k = 0.6667 0.6667 0.4286 ( 1794 PWs) bands (ev):
|
|
|
|
-5.9883 -5.7203 -5.5309 -5.5309 -0.6233 -0.6233 -0.3920 -0.0443
|
|
2.8428 2.8428 3.3294 3.6886 3.6886 3.7562 4.0257 4.0569
|
|
|
|
k = 0.6667 0.6667 0.5714 ( 1794 PWs) bands (ev):
|
|
|
|
-5.9883 -5.7203 -5.5309 -5.5309 -0.6233 -0.6233 -0.3920 -0.0443
|
|
2.8428 2.8428 3.3294 3.6886 3.6886 3.7562 4.0257 4.0569
|
|
|
|
k = 0.6667 0.6667 0.7143 ( 1797 PWs) bands (ev):
|
|
|
|
-6.2179 -5.5582 -5.5582 -5.4690 -0.4989 -0.3922 -0.3922 0.4986
|
|
2.4194 2.6336 2.6336 3.5227 3.5227 3.5258 4.1296 4.2807
|
|
|
|
k = 0.6667 0.6667 0.8571 ( 1804 PWs) bands (ev):
|
|
|
|
-6.3700 -5.5912 -5.5912 -5.2926 -0.3818 -0.0342 -0.0341 1.1396
|
|
1.6147 2.2943 2.2943 3.2908 3.2908 3.3729 3.5659 4.4603
|
|
|
|
highest occupied level (ev): 4.8561
|
|
|
|
! total energy = -68.04167079 Ry
|
|
estimated scf accuracy < 3.1E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = 12.74595094 Ry
|
|
hartree contribution = 6.33199415 Ry
|
|
xc contribution = -19.21644991 Ry
|
|
ewald contribution = -67.90316597 Ry
|
|
|
|
convergence has been achieved in 10 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000097 -0.00000019 0.00000066
|
|
atom 2 type 1 force = 0.00000090 0.00000042 0.00000063
|
|
atom 3 type 1 force = 0.00000094 -0.00000008 -0.00000016
|
|
atom 4 type 1 force = -0.00000080 0.00000025 -0.00000042
|
|
atom 5 type 2 force = 0.00000037 -0.00000176 0.00000103
|
|
atom 6 type 2 force = -0.00000035 0.00000167 0.00000018
|
|
atom 7 type 2 force = -0.00000070 -0.00000213 -0.00000100
|
|
atom 8 type 2 force = 0.00000061 0.00000182 -0.00000093
|
|
|
|
Total force = 0.000005 Total SCF correction = 0.000014
|
|
SCF correction compared to forces is large: reduce conv_thr to get better values
|
|
|
|
Writing output data file /home/giannozz/q-e-mio/tempdir/alas.save/
|
|
|
|
init_run : 0.73s CPU 0.80s WALL ( 1 calls)
|
|
electrons : 37.78s CPU 37.97s WALL ( 1 calls)
|
|
forces : 0.15s CPU 0.15s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.70s CPU 0.76s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 29.12s CPU 29.24s WALL ( 11 calls)
|
|
sum_band : 3.36s CPU 3.37s WALL ( 11 calls)
|
|
v_of_rho : 0.01s CPU 0.02s WALL ( 11 calls)
|
|
mix_rho : 0.03s CPU 0.03s WALL ( 11 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.47s CPU 0.47s WALL ( 1512 calls)
|
|
cegterg : 28.30s CPU 28.42s WALL ( 693 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.90s CPU 0.90s WALL ( 3478 calls)
|
|
h_psi : 23.44s CPU 23.59s WALL ( 3604 calls)
|
|
g_psi : 0.27s CPU 0.27s WALL ( 2848 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 1.13s CPU 1.14s WALL ( 3604 calls)
|
|
vloc_psi : 21.05s CPU 21.18s WALL ( 3604 calls)
|
|
add_vuspsi : 1.07s CPU 1.08s WALL ( 3604 calls)
|
|
|
|
General routines
|
|
calbec : 1.22s CPU 1.23s WALL ( 3856 calls)
|
|
fft : 0.01s CPU 0.01s WALL ( 35 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 11 calls)
|
|
fftw : 20.81s CPU 20.94s WALL ( 91060 calls)
|
|
|
|
|
|
Electric-field routines
|
|
c_phase_fiel : 5.25s CPU 5.31s WALL ( 30 calls)
|
|
|
|
PWSCF : 38.69s CPU 38.98s WALL
|
|
|
|
|
|
This run was terminated on: 11:42:57 15Nov2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|