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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15:40: 2
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);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
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
Found symmetry operation: I + ( -0.5000 -0.5000 0.0000)
This is a supercell, fractional translations are disabled
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 166 166 56 3222 3222 637
Max 167 167 57 3225 3225 640
Sum 665 665 225 12893 12893 2553
bravais-lattice index = 1
lattice parameter (alat) = 10.1800 a.u.
unit-cell volume = 1054.9778 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 1
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 PW PBE PBE ( 1 4 3 4 0 0)
Using Berry phase electric field
In a.u.(Ry) cartesian system of reference
0.0000000000
0.0000000000
0.0010000000
In a.u.(Ry) crystal system of reference
0.0000000000
0.0000000000
0.0010000000
Number of iterative cycles: 3
celldm(1)= 10.180000 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 Si read from file:
/home/pietro/espresso-svn/pseudo/Si.pbe-rrkj.UPF
MD5 check sum: cf7ab5690cd9a85b22c4813f7e365554
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 883 points, 3 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( -0.1250000 -0.1250000 -0.1250000 )
2 Si tau( 2) = ( 0.3750000 0.3750000 -0.1250000 )
3 Si tau( 3) = ( 0.3750000 -0.1250000 0.3750000 )
4 Si tau( 4) = ( -0.1250000 0.3750000 0.3750000 )
5 Si tau( 5) = ( 0.1250000 0.1250000 0.1250000 )
6 Si tau( 6) = ( 0.6250000 0.6250000 0.1250000 )
7 Si tau( 7) = ( 0.6250000 0.1250000 0.6250000 )
8 Si 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: 12893 G-vectors FFT dimensions: ( 30, 30, 30)
Estimated max dynamical RAM per process > 8.77Mb
Estimated total allocated dynamical RAM > 35.08Mb
Initial potential from superposition of free atoms
starting charge 31.99557, renormalised to 32.00000
Starting wfc are random
total cpu time spent up to now is 1.0 secs
per-process dynamical memory: 12.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.6
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.8
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.64E-04, avg # of iterations = 1.3
Davidson diagonalization with overlap
ethr = 7.64E-04, avg # of iterations = 1.0
Davidson diagonalization with overlap
ethr = 7.64E-04, avg # of iterations = 1.0
Expectation value of exp(iGx): ( 9.8542136169112310E-002, -2.6444404808893303E-004) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) -1.2297694065925839E-002
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Expectation value of exp(iGx): ( 9.8215171329190734E-002, -4.0824682840859082E-004) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) -1.9048230722238740E-002
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Expectation value of exp(iGx): ( 0.34475405086840272 , 5.6127769828153408E-002) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) 0.73958417356772066
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Electronic Dipole on Cartesian axes
1 -1.2297694065925839E-002
2 -1.9048230722238740E-002
3 0.73958417356772066
Ionic Dipole on Cartesian axes
1 115.17355251966487
2 115.17355251966487
3 115.17355251966487
total cpu time spent up to now is 27.3 secs
total energy = -63.06617052 Ry
Harris-Foulkes estimate = -63.00061011 Ry
estimated scf accuracy < 0.24722650 Ry
iteration # 2 ecut= 20.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 7.73E-04, avg # of iterations = 1.0
Davidson diagonalization with overlap
ethr = 7.73E-04, avg # of iterations = 1.0
Davidson diagonalization with overlap
ethr = 7.73E-04, avg # of iterations = 1.0
Expectation value of exp(iGx): ( 9.3460094481309930E-002, -3.5442655992244395E-005) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) -1.7378525523341997E-003
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Expectation value of exp(iGx): ( 9.3352479265589414E-002, -1.2120276961986878E-004) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) -5.9497586174166433E-003
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Expectation value of exp(iGx): ( 0.33677556249990809 , 6.2377298458375072E-002) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) 0.83927615492427976
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Electronic Dipole on Cartesian axes
1 -1.7378525523341997E-003
2 -5.9497586174166433E-003
3 0.83927615492427976
Ionic Dipole on Cartesian axes
1 115.17355251966487
2 115.17355251966487
3 115.17355251966487
total cpu time spent up to now is 37.5 secs
total energy = -63.06652612 Ry
Harris-Foulkes estimate = -62.95686770 Ry
estimated scf accuracy < 0.04210695 Ry
iteration # 3 ecut= 20.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.32E-04, avg # of iterations = 1.1
Davidson diagonalization with overlap
ethr = 1.32E-04, avg # of iterations = 1.0
Davidson diagonalization with overlap
ethr = 1.32E-04, avg # of iterations = 1.0
Expectation value of exp(iGx): ( 9.0048685934743286E-002, 4.0896956729899950E-005) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) 2.0812607098322604E-003
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Expectation value of exp(iGx): ( 9.0003190507487715E-002, -3.2332103609029052E-005) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) -1.6462240472016674E-003
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Expectation value of exp(iGx): ( 0.33065265271502886 , 6.4682592687610216E-002) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) 0.88527516375877935
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Electronic Dipole on Cartesian axes
1 2.0812607098322604E-003
2 -1.6462240472016674E-003
3 0.88527516375877935
Ionic Dipole on Cartesian axes
1 115.17355251966487
2 115.17355251966487
3 115.17355251966487
total cpu time spent up to now is 47.5 secs
total energy = -63.06897959 Ry
Harris-Foulkes estimate = -62.95290208 Ry
estimated scf accuracy < 0.00067960 Ry
iteration # 4 ecut= 20.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.12E-06, avg # of iterations = 3.3
Davidson diagonalization with overlap
ethr = 2.12E-06, avg # of iterations = 1.0
Davidson diagonalization with overlap
ethr = 2.12E-06, avg # of iterations = 1.0
Expectation value of exp(iGx): ( 8.9675683850404600E-002, -1.4365212592098233E-005) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) -7.3409160872126217E-004
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Expectation value of exp(iGx): ( 8.9670266011180597E-002, 9.5386301522596094E-006) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) 4.8747287335359270E-004
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Expectation value of exp(iGx): ( 0.32933475725117700 , 6.7090446683730376E-002) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) 0.92094495406528454
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Electronic Dipole on Cartesian axes
1 -7.3409160872126217E-004
2 4.8747287335359270E-004
3 0.92094495406528454
Ionic Dipole on Cartesian axes
1 115.17355251966487
2 115.17355251966487
3 115.17355251966487
total cpu time spent up to now is 59.2 secs
total energy = -63.06909605 Ry
Harris-Foulkes estimate = -62.95300190 Ry
estimated scf accuracy < 0.00000366 Ry
iteration # 5 ecut= 20.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.14E-08, avg # of iterations = 4.2
Davidson diagonalization with overlap
ethr = 1.14E-08, avg # of iterations = 1.1
Davidson diagonalization with overlap
ethr = 1.14E-08, avg # of iterations = 1.0
Expectation value of exp(iGx): ( 8.9629425506862481E-002, -7.6370505898648043E-007) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) -3.9047025662503678E-005
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Expectation value of exp(iGx): ( 8.9629382468271068E-002, 1.5369735264304386E-006) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) 7.8583050925721095E-005
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Expectation value of exp(iGx): ( 0.32911262755511084 , 6.7494919218605939E-002) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) 0.92695584182006396
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Electronic Dipole on Cartesian axes
1 -3.9047025662503678E-005
2 7.8583050925721095E-005
3 0.92695584182006396
Ionic Dipole on Cartesian axes
1 115.17355251966487
2 115.17355251966487
3 115.17355251966487
total cpu time spent up to now is 71.4 secs
total energy = -63.06909799 Ry
Harris-Foulkes estimate = -62.95299714 Ry
estimated scf accuracy < 0.00000048 Ry
iteration # 6 ecut= 20.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.51E-09, avg # of iterations = 2.1
Davidson diagonalization with overlap
ethr = 1.51E-09, avg # of iterations = 1.0
Davidson diagonalization with overlap
ethr = 1.51E-09, avg # of iterations = 1.0
Expectation value of exp(iGx): ( 8.9642024039706086E-002, -1.7508919746963701E-007) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) -8.9507741980619153E-006
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Expectation value of exp(iGx): ( 8.9642016130621227E-002, -2.1169601844398783E-007) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) -1.0822160671732750E-005
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Expectation value of exp(iGx): ( 0.32914163564684396 , 6.7466325514885073E-002) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) 0.92649430792415899
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Electronic Dipole on Cartesian axes
1 -8.9507741980619153E-006
2 -1.0822160671732750E-005
3 0.92649430792415899
Ionic Dipole on Cartesian axes
1 115.17355251966487
2 115.17355251966487
3 115.17355251966487
total cpu time spent up to now is 83.0 secs
total energy = -63.06909804 Ry
Harris-Foulkes estimate = -62.95299792 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 7 ecut= 20.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.93E-10, avg # of iterations = 2.2
Davidson diagonalization with overlap
ethr = 1.93E-10, avg # of iterations = 1.0
Davidson diagonalization with overlap
ethr = 1.93E-10, avg # of iterations = 1.0
Expectation value of exp(iGx): ( 8.9645441254548514E-002, -2.8082183933802088E-007) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) -1.4355409098138355E-005
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Expectation value of exp(iGx): ( 8.9645447810174958E-002, -5.6708171017824377E-007) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) -2.8988804309070722E-005
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Expectation value of exp(iGx): ( 0.32914962993175151 , 6.7461148862593787E-002) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) 0.92640324706903310
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Electronic Dipole on Cartesian axes
1 -1.4355409098138355E-005
2 -2.8988804309070722E-005
3 0.92640324706903310
Ionic Dipole on Cartesian axes
1 115.17355251966487
2 115.17355251966487
3 115.17355251966487
total cpu time spent up to now is 97.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1575 PWs) bands (ev):
-5.5816 -1.3524 -1.3524 -1.3523 -1.3523 -1.3523 -1.3523 3.5784
3.5784 3.5796 3.5796 3.5796 3.5796 6.4873 6.4889 6.4889
k = 0.0000 0.0000 0.1429 ( 1599 PWs) bands (ev):
-5.4905 -2.4220 -1.3216 -1.3216 -1.3216 -1.3215 -0.1753 3.3335
3.3336 3.3336 3.3336 3.6603 3.6604 5.9839 6.1476 6.1476
k = 0.0000 0.0000 0.2857 ( 1582 PWs) bands (ev):
-5.2182 -3.3590 -1.2481 -1.2481 -1.2481 -1.2481 1.0776 2.8850
2.8850 2.8850 2.8850 3.9043 3.9044 4.9086 5.4913 5.4913
k = 0.0000 0.0000 0.4286 ( 1602 PWs) bands (ev):
-4.7680 -4.1454 -1.1842 -1.1842 -1.1841 -1.1841 2.3696 2.5820
2.5820 2.5821 2.5821 3.6630 4.3031 4.3031 4.8436 4.8437
k = 0.0000 0.0000 0.5714 ( 1602 PWs) bands (ev):
-4.7680 -4.1454 -1.1842 -1.1842 -1.1841 -1.1841 2.3696 2.5820
2.5820 2.5821 2.5821 3.6630 4.3031 4.3031 4.8436 4.8437
k = 0.0000 0.0000 0.7143 ( 1582 PWs) bands (ev):
-5.2182 -3.3590 -1.2481 -1.2481 -1.2481 -1.2481 1.0776 2.8850
2.8850 2.8850 2.8850 3.9043 3.9044 4.9086 5.4913 5.4913
k = 0.0000 0.0000 0.8571 ( 1599 PWs) bands (ev):
-5.4905 -2.4220 -1.3216 -1.3216 -1.3216 -1.3215 -0.1753 3.3335
3.3336 3.3336 3.3336 3.6603 3.6604 5.9839 6.1476 6.1476
k = 0.0000 0.3333 0.0000 ( 1594 PWs) bands (ev):
-5.0877 -3.6386 -1.2226 -1.2226 -1.2225 -1.2225 1.5056 2.7567
2.7567 2.7567 2.7567 4.0209 4.0221 4.5034 5.2673 5.2692
k = 0.0000 0.3333 0.1429 ( 1586 PWs) bands (ev):
-4.9998 -3.5638 -2.1372 -1.6222 -0.8462 -0.3010 1.3720 2.1957
2.6303 3.1657 3.5246 3.6882 3.9253 4.0207 4.9214 5.6975
k = 0.0000 0.3333 0.2857 ( 1602 PWs) bands (ev):
-4.7375 -3.3445 -2.9833 -2.0767 -0.4418 0.5745 1.0087 1.9682
2.7516 3.0507 3.0709 3.8603 4.0920 4.2025 4.2507 5.9697
k = 0.0000 0.3333 0.4286 ( 1598 PWs) bands (ev):
-4.3062 -3.7158 -2.9975 -2.5566 0.0181 0.5215 1.4021 2.0789
2.2234 2.4673 3.0860 3.6012 4.2731 4.4205 4.7474 5.5854
k = 0.0000 0.3333 0.5714 ( 1598 PWs) bands (ev):
-4.3062 -3.7158 -2.9976 -2.5566 0.0181 0.5215 1.4021 2.0789
2.2233 2.4673 3.0860 3.6013 4.2731 4.4205 4.7474 5.5854
k = 0.0000 0.3333 0.7143 ( 1602 PWs) bands (ev):
-4.7375 -3.3445 -2.9833 -2.0767 -0.4418 0.5745 1.0088 1.9682
2.7515 3.0506 3.0709 3.8604 4.0920 4.2025 4.2507 5.9697
k = 0.0000 0.3333 0.8571 ( 1586 PWs) bands (ev):
-4.9998 -3.5638 -2.1372 -1.6222 -0.8462 -0.3010 1.3721 2.1958
2.6303 3.1657 3.5246 3.6882 3.9253 4.0207 4.9214 5.6974
k = 0.0000 0.6667 0.0000 ( 1594 PWs) bands (ev):
-5.0877 -3.6386 -1.2226 -1.2226 -1.2225 -1.2225 1.5056 2.7567
2.7567 2.7567 2.7567 4.0209 4.0221 4.5034 5.2673 5.2692
k = 0.0000 0.6667 0.1429 ( 1586 PWs) bands (ev):
-4.9998 -3.5638 -2.1372 -1.6222 -0.8462 -0.3010 1.3721 2.1958
2.6303 3.1657 3.5246 3.6882 3.9253 4.0207 4.9214 5.6974
k = 0.0000 0.6667 0.2857 ( 1602 PWs) bands (ev):
-4.7375 -3.3445 -2.9833 -2.0767 -0.4418 0.5745 1.0088 1.9682
2.7515 3.0506 3.0709 3.8604 4.0920 4.2025 4.2507 5.9697
k = 0.0000 0.6667 0.4286 ( 1598 PWs) bands (ev):
-4.3062 -3.7158 -2.9976 -2.5566 0.0181 0.5215 1.4021 2.0789
2.2233 2.4673 3.0860 3.6013 4.2731 4.4205 4.7474 5.5854
k = 0.0000 0.6667 0.5714 ( 1598 PWs) bands (ev):
-4.3062 -3.7158 -2.9975 -2.5566 0.0181 0.5215 1.4021 2.0789
2.2234 2.4673 3.0860 3.6012 4.2731 4.4205 4.7474 5.5854
k = 0.0000 0.6667 0.7143 ( 1602 PWs) bands (ev):
-4.7375 -3.3445 -2.9833 -2.0767 -0.4418 0.5745 1.0087 1.9682
2.7516 3.0507 3.0709 3.8603 4.0920 4.2025 4.2507 5.9697
k = 0.0000 0.6667 0.8571 ( 1586 PWs) bands (ev):
-4.9998 -3.5638 -2.1372 -1.6222 -0.8462 -0.3010 1.3720 2.1957
2.6303 3.1657 3.5246 3.6882 3.9253 4.0207 4.9214 5.6975
k = 0.3333 0.0000 0.0000 ( 1594 PWs) bands (ev):
-5.0877 -3.6386 -1.2226 -1.2226 -1.2225 -1.2225 1.5056 2.7567
2.7567 2.7567 2.7567 4.0209 4.0221 4.5034 5.2673 5.2692
k = 0.3333 0.0000 0.1429 ( 1586 PWs) bands (ev):
-4.9998 -3.5638 -2.1372 -1.6222 -0.8462 -0.3010 1.3720 2.1957
2.6303 3.1657 3.5246 3.6882 3.9253 4.0207 4.9214 5.6975
k = 0.3333 0.0000 0.2857 ( 1602 PWs) bands (ev):
-4.7375 -3.3445 -2.9833 -2.0767 -0.4418 0.5745 1.0087 1.9682
2.7516 3.0507 3.0709 3.8603 4.0920 4.2025 4.2507 5.9698
k = 0.3333 0.0000 0.4286 ( 1598 PWs) bands (ev):
-4.3062 -3.7158 -2.9976 -2.5566 0.0181 0.5215 1.4021 2.0789
2.2234 2.4673 3.0860 3.6012 4.2731 4.4205 4.7474 5.5854
k = 0.3333 0.0000 0.5714 ( 1598 PWs) bands (ev):
-4.3062 -3.7158 -2.9976 -2.5566 0.0181 0.5215 1.4021 2.0789
2.2233 2.4673 3.0860 3.6013 4.2731 4.4204 4.7474 5.5854
k = 0.3333 0.0000 0.7143 ( 1602 PWs) bands (ev):
-4.7375 -3.3445 -2.9833 -2.0767 -0.4418 0.5745 1.0088 1.9682
2.7515 3.0506 3.0709 3.8604 4.0920 4.2025 4.2507 5.9697
k = 0.3333 0.0000 0.8571 ( 1586 PWs) bands (ev):
-4.9998 -3.5638 -2.1372 -1.6222 -0.8462 -0.3010 1.3721 2.1958
2.6303 3.1657 3.5245 3.6882 3.9253 4.0207 4.9214 5.6974
k = 0.3333 0.3333 0.0000 ( 1602 PWs) bands (ev):
-4.6121 -3.2418 -3.2418 -2.2369 -0.2949 0.8540 0.8540 1.9698
2.7853 2.8409 2.8409 4.0238 4.1432 4.1432 4.3342 5.9167
k = 0.3333 0.3333 0.1429 ( 1596 PWs) bands (ev):
-4.5302 -3.1935 -3.1935 -2.4033 -0.3445 0.5321 0.5322 2.2091
2.3851 3.1357 3.1357 4.2717 4.2717 4.3997 4.6292 5.8277
k = 0.3333 0.3333 0.2857 ( 1598 PWs) bands (ev):
-4.2880 -3.0721 -3.0721 -2.8472 -0.2600 -0.0171 -0.0171 1.3736
3.3211 3.5700 3.5701 4.5843 4.5843 4.5896 5.3752 5.5797
k = 0.3333 0.3333 0.4286 ( 1592 PWs) bands (ev):
-3.8991 -3.3950 -2.9572 -2.9571 -0.3885 -0.3885 0.0830 0.6428
3.8273 3.8273 4.4023 4.7883 4.7883 4.8826 5.2359 5.2934
k = 0.3333 0.3333 0.5714 ( 1592 PWs) bands (ev):
-3.8991 -3.3950 -2.9572 -2.9571 -0.3885 -0.3885 0.0830 0.6428
3.8273 3.8273 4.4023 4.7883 4.7883 4.8826 5.2360 5.2934
k = 0.3333 0.3333 0.7143 ( 1598 PWs) bands (ev):
-4.2880 -3.0721 -3.0721 -2.8472 -0.2600 -0.0171 -0.0171 1.3736
3.3211 3.5701 3.5701 4.5843 4.5843 4.5896 5.3752 5.5797
k = 0.3333 0.3333 0.8571 ( 1596 PWs) bands (ev):
-4.5302 -3.1935 -3.1935 -2.4033 -0.3444 0.5321 0.5322 2.2091
2.3851 3.1357 3.1357 4.2717 4.2717 4.3997 4.6292 5.8277
k = 0.3333 0.6667 0.0000 ( 1602 PWs) bands (ev):
-4.6121 -3.2418 -3.2418 -2.2369 -0.2950 0.8541 0.8541 1.9699
2.7853 2.8409 2.8409 4.0238 4.1432 4.1432 4.3342 5.9167
k = 0.3333 0.6667 0.1429 ( 1596 PWs) bands (ev):
-4.5302 -3.1935 -3.1935 -2.4033 -0.3445 0.5322 0.5322 2.2090
2.3851 3.1357 3.1357 4.2717 4.2717 4.3996 4.6292 5.8277
k = 0.3333 0.6667 0.2857 ( 1598 PWs) bands (ev):
-4.2880 -3.0721 -3.0721 -2.8472 -0.2600 -0.0171 -0.0170 1.3736
3.3211 3.5700 3.5701 4.5843 4.5843 4.5896 5.3752 5.5797
k = 0.3333 0.6667 0.4286 ( 1592 PWs) bands (ev):
-3.8991 -3.3950 -2.9572 -2.9571 -0.3885 -0.3884 0.0830 0.6428
3.8273 3.8273 4.4023 4.7883 4.7883 4.8825 5.2359 5.2934
k = 0.3333 0.6667 0.5714 ( 1592 PWs) bands (ev):
-3.8991 -3.3950 -2.9572 -2.9571 -0.3885 -0.3884 0.0830 0.6428
3.8273 3.8273 4.4023 4.7883 4.7883 4.8825 5.2359 5.2934
k = 0.3333 0.6667 0.7143 ( 1598 PWs) bands (ev):
-4.2880 -3.0721 -3.0721 -2.8472 -0.2600 -0.0171 -0.0170 1.3736
3.3211 3.5700 3.5701 4.5843 4.5843 4.5896 5.3752 5.5797
k = 0.3333 0.6667 0.8571 ( 1596 PWs) bands (ev):
-4.5302 -3.1935 -3.1935 -2.4033 -0.3445 0.5322 0.5322 2.2090
2.3851 3.1357 3.1357 4.2717 4.2717 4.3996 4.6292 5.8277
k = 0.6667 0.0000 0.0000 ( 1594 PWs) bands (ev):
-5.0877 -3.6386 -1.2226 -1.2226 -1.2225 -1.2225 1.5056 2.7567
2.7567 2.7567 2.7567 4.0209 4.0221 4.5034 5.2673 5.2692
k = 0.6667 0.0000 0.1429 ( 1586 PWs) bands (ev):
-4.9998 -3.5638 -2.1372 -1.6222 -0.8462 -0.3010 1.3721 2.1958
2.6303 3.1657 3.5245 3.6882 3.9253 4.0207 4.9214 5.6974
k = 0.6667 0.0000 0.2857 ( 1602 PWs) bands (ev):
-4.7375 -3.3445 -2.9833 -2.0767 -0.4418 0.5745 1.0088 1.9682
2.7515 3.0506 3.0709 3.8604 4.0920 4.2025 4.2507 5.9697
k = 0.6667 0.0000 0.4286 ( 1598 PWs) bands (ev):
-4.3062 -3.7158 -2.9976 -2.5566 0.0181 0.5215 1.4021 2.0789
2.2233 2.4673 3.0860 3.6013 4.2731 4.4204 4.7474 5.5854
k = 0.6667 0.0000 0.5714 ( 1598 PWs) bands (ev):
-4.3062 -3.7158 -2.9976 -2.5566 0.0181 0.5215 1.4021 2.0789
2.2234 2.4673 3.0860 3.6012 4.2731 4.4205 4.7474 5.5854
k = 0.6667 0.0000 0.7143 ( 1602 PWs) bands (ev):
-4.7375 -3.3445 -2.9833 -2.0767 -0.4418 0.5745 1.0087 1.9682
2.7516 3.0507 3.0709 3.8603 4.0920 4.2025 4.2507 5.9698
k = 0.6667 0.0000 0.8571 ( 1586 PWs) bands (ev):
-4.9998 -3.5638 -2.1372 -1.6222 -0.8462 -0.3010 1.3720 2.1957
2.6303 3.1657 3.5246 3.6882 3.9253 4.0207 4.9214 5.6975
k = 0.6667 0.3333 0.0000 ( 1602 PWs) bands (ev):
-4.6121 -3.2418 -3.2418 -2.2369 -0.2950 0.8541 0.8541 1.9699
2.7853 2.8409 2.8409 4.0238 4.1432 4.1432 4.3342 5.9167
k = 0.6667 0.3333 0.1429 ( 1596 PWs) bands (ev):
-4.5302 -3.1935 -3.1935 -2.4033 -0.3445 0.5322 0.5322 2.2090
2.3851 3.1357 3.1357 4.2717 4.2717 4.3996 4.6292 5.8277
k = 0.6667 0.3333 0.2857 ( 1598 PWs) bands (ev):
-4.2880 -3.0721 -3.0721 -2.8472 -0.2600 -0.0171 -0.0170 1.3736
3.3211 3.5700 3.5701 4.5843 4.5843 4.5896 5.3752 5.5797
k = 0.6667 0.3333 0.4286 ( 1592 PWs) bands (ev):
-3.8991 -3.3950 -2.9572 -2.9571 -0.3885 -0.3884 0.0830 0.6428
3.8273 3.8273 4.4023 4.7883 4.7883 4.8825 5.2359 5.2934
k = 0.6667 0.3333 0.5714 ( 1592 PWs) bands (ev):
-3.8991 -3.3950 -2.9572 -2.9571 -0.3885 -0.3884 0.0830 0.6428
3.8273 3.8273 4.4023 4.7883 4.7883 4.8825 5.2359 5.2934
k = 0.6667 0.3333 0.7143 ( 1598 PWs) bands (ev):
-4.2880 -3.0721 -3.0721 -2.8472 -0.2600 -0.0171 -0.0170 1.3736
3.3211 3.5700 3.5701 4.5843 4.5843 4.5896 5.3752 5.5797
k = 0.6667 0.3333 0.8571 ( 1596 PWs) bands (ev):
-4.5302 -3.1935 -3.1935 -2.4033 -0.3445 0.5322 0.5322 2.2090
2.3851 3.1357 3.1357 4.2717 4.2717 4.3996 4.6292 5.8277
k = 0.6667 0.6667 0.0000 ( 1602 PWs) bands (ev):
-4.6121 -3.2418 -3.2418 -2.2369 -0.2949 0.8540 0.8540 1.9698
2.7853 2.8409 2.8409 4.0238 4.1432 4.1432 4.3342 5.9167
k = 0.6667 0.6667 0.1429 ( 1596 PWs) bands (ev):
-4.5302 -3.1935 -3.1935 -2.4033 -0.3444 0.5321 0.5322 2.2091
2.3851 3.1357 3.1357 4.2717 4.2717 4.3997 4.6292 5.8277
k = 0.6667 0.6667 0.2857 ( 1598 PWs) bands (ev):
-4.2880 -3.0721 -3.0721 -2.8472 -0.2600 -0.0171 -0.0171 1.3736
3.3211 3.5701 3.5701 4.5843 4.5843 4.5896 5.3752 5.5797
k = 0.6667 0.6667 0.4286 ( 1592 PWs) bands (ev):
-3.8991 -3.3950 -2.9572 -2.9571 -0.3885 -0.3885 0.0830 0.6428
3.8273 3.8273 4.4023 4.7883 4.7883 4.8826 5.2360 5.2934
k = 0.6667 0.6667 0.5714 ( 1592 PWs) bands (ev):
-3.8991 -3.3950 -2.9572 -2.9571 -0.3885 -0.3885 0.0830 0.6428
3.8273 3.8273 4.4023 4.7883 4.7883 4.8826 5.2359 5.2934
k = 0.6667 0.6667 0.7143 ( 1598 PWs) bands (ev):
-4.2880 -3.0721 -3.0721 -2.8472 -0.2600 -0.0171 -0.0171 1.3736
3.3211 3.5700 3.5701 4.5843 4.5843 4.5896 5.3752 5.5797
k = 0.6667 0.6667 0.8571 ( 1596 PWs) bands (ev):
-4.5302 -3.1935 -3.1935 -2.4033 -0.3445 0.5321 0.5322 2.2091
2.3851 3.1357 3.1357 4.2717 4.2717 4.3997 4.6292 5.8277
highest occupied level (ev): 6.4889
! total energy = -63.06909807 Ry
Harris-Foulkes estimate = -62.95299811 Ry
estimated scf accuracy < 4.1E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 19.83195851 Ry
hartree contribution = 4.30330927 Ry
xc contribution = -19.35642368 Ry
ewald contribution = -67.73184220 Ry
convergence has been achieved in 7 iterations
Writing output data file silicon.save
init_run : 0.88s CPU 0.93s WALL ( 1 calls)
electrons : 85.11s CPU 96.26s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.82s CPU 0.86s WALL ( 1 calls)
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 67.69s CPU 76.11s WALL ( 24 calls)
sum_band : 2.73s CPU 3.09s WALL ( 8 calls)
v_of_rho : 0.07s CPU 0.07s WALL ( 8 calls)
mix_rho : 0.00s CPU 0.01s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.43s CPU 0.48s WALL ( 2079 calls)
cegterg : 66.36s CPU 74.62s WALL ( 1512 calls)
Called by sum_band:
Called by *egterg:
h_psi : 55.43s CPU 62.97s WALL ( 4072 calls)
g_psi : 0.09s CPU 0.10s WALL ( 2497 calls)
cdiaghg : 2.74s CPU 2.99s WALL ( 3694 calls)
Called by h_psi:
h_psi:pot : 42.08s CPU 46.65s WALL ( 4072 calls)
h_psi:calbec : 3.74s CPU 4.13s WALL ( 4072 calls)
vloc_psi : 35.38s CPU 39.30s WALL ( 4072 calls)
add_vuspsi : 2.94s CPU 3.20s WALL ( 4072 calls)
General routines
calbec : 3.72s CPU 4.12s WALL ( 4072 calls)
fft : 0.02s CPU 0.05s WALL ( 89 calls)
fftw : 36.42s CPU 40.56s WALL ( 122234 calls)
davcio : 0.00s CPU 0.00s WALL ( 63 calls)
Parallel routines
fft_scatter : 4.70s CPU 7.05s WALL ( 122323 calls)
Electric-field routines
h_epsi_set : 8.86s CPU 10.19s WALL ( 24 calls)
h_epsi_apply : 13.19s CPU 16.17s WALL ( 4009 calls)
c_phase_fiel : 5.75s CPU 6.79s WALL ( 21 calls)
PWSCF : 1m26.11s CPU 1m37.33s WALL
This run was terminated on: 15:41:39 6Dec2016
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JOB DONE.
=------------------------------------------------------------------------------=
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