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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15:39:26
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
0.0000000000
In a.u.(Ry) crystal system of reference
0.0000000000
0.0000000000
0.0000000000
Number of iterative cycles: 1
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 0.9 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 = 7.7
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.63E-04, avg # of iterations = 1.8
Expectation value of exp(iGx): ( 9.8184425994374658E-002, -3.6137961283138034E-005) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) -1.6866847810102384E-003
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Expectation value of exp(iGx): ( 9.8235714274889169E-002, -9.8737690536491202E-005) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) -4.6060252512074573E-003
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Expectation value of exp(iGx): ( 0.34810842803454695 , 1.0578253541068254E-004) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) 1.3925548933785461E-003
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Electronic Dipole on Cartesian axes
1 -1.6866847810102384E-003
2 -4.6060252512074573E-003
3 1.3925548933785461E-003
Ionic Dipole on Cartesian axes
1 115.17355251966487
2 115.17355251966487
3 115.17355251966487
total cpu time spent up to now is 11.5 secs
total energy = -62.94978697 Ry
Harris-Foulkes estimate = -62.99976364 Ry
estimated scf accuracy < 0.24589319 Ry
iteration # 2 ecut= 20.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 7.68E-04, avg # of iterations = 1.0
Expectation value of exp(iGx): ( 9.5407940034781771E-002, 4.2590181577342284E-006) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) 2.0456808300700914E-004
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Expectation value of exp(iGx): ( 9.5455130411650976E-002, -1.1163883504437295E-004) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) -5.3595549227618174E-003
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Expectation value of exp(iGx): ( 0.34542473560076620 , -3.6194680367496445E-005) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) -4.8018016163663054E-004
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Electronic Dipole on Cartesian axes
1 2.0456808300700914E-004
2 -5.3595549227618174E-003
3 -4.8018016163663054E-004
Ionic Dipole on Cartesian axes
1 115.17355251966487
2 115.17355251966487
3 115.17355251966487
total cpu time spent up to now is 14.5 secs
total energy = -62.94848670 Ry
Harris-Foulkes estimate = -62.95596113 Ry
estimated scf accuracy < 0.04564797 Ry
iteration # 3 ecut= 20.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.43E-04, avg # of iterations = 2.0
Expectation value of exp(iGx): ( 9.0952976174858022E-002, -4.8866722543120756E-005) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) -2.4621196762321020E-003
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Expectation value of exp(iGx): ( 9.1025161056854570E-002, -1.1204186799489550E-004) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) -5.6406813780225645E-003
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Expectation value of exp(iGx): ( 0.33862187973081226 , -1.4202058563049242E-004) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) -1.9219813122115673E-003
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Electronic Dipole on Cartesian axes
1 -2.4621196762321020E-003
2 -5.6406813780225645E-003
3 -1.9219813122115673E-003
Ionic Dipole on Cartesian axes
1 115.17355251966487
2 115.17355251966487
3 115.17355251966487
total cpu time spent up to now is 18.0 secs
total energy = -62.95265671 Ry
Harris-Foulkes estimate = -62.95285539 Ry
estimated scf accuracy < 0.00086452 Ry
iteration # 4 ecut= 20.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.70E-06, avg # of iterations = 4.0
Expectation value of exp(iGx): ( 9.0095338607044939E-002, 6.4534449336442153E-006) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) 3.2824807600248361E-004
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Expectation value of exp(iGx): ( 9.0095315873188558E-002, 3.3514630771819404E-005) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) 1.7046888087220409E-003
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Expectation value of exp(iGx): ( 0.33715719831583268 , 5.4072358472525393E-005) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) 7.3494658407288152E-004
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Electronic Dipole on Cartesian axes
1 3.2824807600248361E-004
2 1.7046888087220409E-003
3 7.3494658407288152E-004
Ionic Dipole on Cartesian axes
1 115.17355251966487
2 115.17355251966487
3 115.17355251966487
total cpu time spent up to now is 23.3 secs
total energy = -62.95344273 Ry
Harris-Foulkes estimate = -62.95349445 Ry
estimated scf accuracy < 0.00012605 Ry
iteration # 5 ecut= 20.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 3.94E-07, avg # of iterations = 2.0
Expectation value of exp(iGx): ( 8.9760502388672475E-002, 4.3734130793921433E-006) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) 2.2327912810087596E-004
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Expectation value of exp(iGx): ( 8.9761225606396572E-002, 4.2617614653411000E-006) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) 2.1757714171036937E-004
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Expectation value of exp(iGx): ( 0.33652618013377272 , -3.7681509932026028E-006) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) -5.1312401908573194E-005
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Electronic Dipole on Cartesian axes
1 2.2327912810087596E-004
2 2.1757714171036937E-004
3 -5.1312401908573194E-005
Ionic Dipole on Cartesian axes
1 115.17355251966487
2 115.17355251966487
3 115.17355251966487
total cpu time spent up to now is 26.9 secs
total energy = -62.95346025 Ry
Harris-Foulkes estimate = -62.95346082 Ry
estimated scf accuracy < 0.00000311 Ry
iteration # 6 ecut= 20.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 9.72E-09, avg # of iterations = 3.3
Expectation value of exp(iGx): ( 8.9750005484816459E-002, -1.4132426933287573E-006) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) -7.2159774619994543E-005
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Expectation value of exp(iGx): ( 8.9749928606838086E-002, 3.4944004546115088E-007) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) 1.7842325768791090E-005
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Expectation value of exp(iGx): ( 0.33646253307181434 , -3.3475347011648836E-006) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) -4.5593326606609971E-005
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Electronic Dipole on Cartesian axes
1 -7.2159774619994543E-005
2 1.7842325768791090E-005
3 -4.5593326606609971E-005
Ionic Dipole on Cartesian axes
1 115.17355251966487
2 115.17355251966487
3 115.17355251966487
total cpu time spent up to now is 31.2 secs
total energy = -62.95346152 Ry
Harris-Foulkes estimate = -62.95346145 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 7 ecut= 20.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 5.33E-10, avg # of iterations = 2.8
Expectation value of exp(iGx): ( 8.9750574221263729E-002, -4.7694314811796201E-007) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) -2.4352428744048968E-005
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Expectation value of exp(iGx): ( 8.9750561752439770E-002, -3.5883129378191493E-007) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) -1.8321711427206892E-005
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Expectation value of exp(iGx): ( 0.33645736600966553 , -1.4811922437959514E-006) 1.0000000000000000
Electronic Dipole per cell (Ry a.u.) -2.0174105687543010E-005
Ionic Dipole per cell (Ry a.u.) 115.17355251966487
Electronic Dipole on Cartesian axes
1 -2.4352428744048968E-005
2 -1.8321711427206892E-005
3 -2.0174105687543010E-005
Ionic Dipole on Cartesian axes
1 115.17355251966487
2 115.17355251966487
3 115.17355251966487
total cpu time spent up to now is 35.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1575 PWs) bands (ev):
-5.5814 -1.3521 -1.3521 -1.3521 -1.3521 -1.3521 -1.3521 3.5785
3.5785 3.5785 3.5785 3.5786 3.5786 6.4862 6.4865 6.4865
k = 0.0000 0.0000 0.1429 ( 1599 PWs) bands (ev):
-5.4903 -2.4218 -1.3214 -1.3214 -1.3213 -1.3213 -0.1751 3.3331
3.3331 3.3331 3.3331 3.6605 3.6606 5.9836 6.1467 6.1467
k = 0.0000 0.0000 0.2857 ( 1582 PWs) bands (ev):
-5.2180 -3.3588 -1.2479 -1.2479 -1.2478 -1.2478 1.0778 2.8850
2.8850 2.8850 2.8850 3.9045 3.9046 4.9087 5.4913 5.4913
k = 0.0000 0.0000 0.4286 ( 1602 PWs) bands (ev):
-4.7677 -4.1452 -1.1839 -1.1839 -1.1839 -1.1839 2.3697 2.5822
2.5822 2.5822 2.5822 3.6632 4.3033 4.3033 4.8438 4.8438
k = 0.0000 0.0000 0.5714 ( 1602 PWs) bands (ev):
-4.7677 -4.1452 -1.1839 -1.1839 -1.1839 -1.1839 2.3697 2.5822
2.5822 2.5822 2.5822 3.6632 4.3033 4.3033 4.8438 4.8438
k = 0.0000 0.0000 0.7143 ( 1582 PWs) bands (ev):
-5.2180 -3.3588 -1.2479 -1.2479 -1.2478 -1.2478 1.0778 2.8850
2.8850 2.8850 2.8850 3.9045 3.9046 4.9087 5.4913 5.4913
k = 0.0000 0.0000 0.8571 ( 1599 PWs) bands (ev):
-5.4903 -2.4218 -1.3214 -1.3214 -1.3213 -1.3213 -0.1751 3.3331
3.3331 3.3331 3.3331 3.6605 3.6606 5.9836 6.1467 6.1467
k = 0.0000 0.3333 0.0000 ( 1594 PWs) bands (ev):
-5.0875 -3.6384 -1.2223 -1.2223 -1.2223 -1.2223 1.5059 2.7568
2.7568 2.7568 2.7568 4.0205 4.0205 4.5036 5.2672 5.2673
k = 0.0000 0.3333 0.1429 ( 1586 PWs) bands (ev):
-4.9995 -3.5636 -2.1369 -1.6220 -0.8459 -0.3008 1.3723 2.1959
2.6305 3.1659 3.5243 3.6876 3.9255 4.0204 4.9207 5.6970
k = 0.0000 0.3333 0.2857 ( 1602 PWs) bands (ev):
-4.7373 -3.3443 -2.9831 -2.0765 -0.4415 0.5747 1.0090 1.9684
2.7517 3.0507 3.0711 3.8604 4.0920 4.2016 4.2507 5.9687
k = 0.0000 0.3333 0.4286 ( 1598 PWs) bands (ev):
-4.3060 -3.7156 -2.9973 -2.5564 0.0184 0.5217 1.4023 2.0790
2.2236 2.4675 3.0862 3.6014 4.2730 4.4198 4.7474 5.5848
k = 0.0000 0.3333 0.5714 ( 1598 PWs) bands (ev):
-4.3060 -3.7156 -2.9973 -2.5564 0.0183 0.5218 1.4024 2.0791
2.2235 2.4674 3.0861 3.6014 4.2730 4.4198 4.7474 5.5848
k = 0.0000 0.3333 0.7143 ( 1602 PWs) bands (ev):
-4.7373 -3.3443 -2.9831 -2.0765 -0.4416 0.5747 1.0090 1.9684
2.7517 3.0507 3.0711 3.8605 4.0920 4.2016 4.2508 5.9687
k = 0.0000 0.3333 0.8571 ( 1586 PWs) bands (ev):
-4.9995 -3.5636 -2.1370 -1.6220 -0.8460 -0.3008 1.3723 2.1959
2.6305 3.1659 3.5243 3.6876 3.9255 4.0204 4.9207 5.6970
k = 0.0000 0.6667 0.0000 ( 1594 PWs) bands (ev):
-5.0875 -3.6384 -1.2223 -1.2223 -1.2223 -1.2223 1.5059 2.7568
2.7568 2.7568 2.7568 4.0205 4.0205 4.5036 5.2672 5.2673
k = 0.0000 0.6667 0.1429 ( 1586 PWs) bands (ev):
-4.9995 -3.5636 -2.1370 -1.6220 -0.8460 -0.3008 1.3723 2.1959
2.6305 3.1659 3.5243 3.6876 3.9255 4.0204 4.9207 5.6970
k = 0.0000 0.6667 0.2857 ( 1602 PWs) bands (ev):
-4.7373 -3.3443 -2.9831 -2.0765 -0.4416 0.5747 1.0090 1.9684
2.7517 3.0507 3.0711 3.8605 4.0920 4.2016 4.2508 5.9687
k = 0.0000 0.6667 0.4286 ( 1598 PWs) bands (ev):
-4.3060 -3.7156 -2.9973 -2.5564 0.0183 0.5218 1.4024 2.0791
2.2235 2.4674 3.0861 3.6014 4.2730 4.4198 4.7474 5.5848
k = 0.0000 0.6667 0.5714 ( 1598 PWs) bands (ev):
-4.3060 -3.7156 -2.9973 -2.5564 0.0184 0.5217 1.4023 2.0790
2.2236 2.4675 3.0862 3.6014 4.2730 4.4198 4.7474 5.5848
k = 0.0000 0.6667 0.7143 ( 1602 PWs) bands (ev):
-4.7373 -3.3443 -2.9831 -2.0765 -0.4415 0.5747 1.0090 1.9684
2.7517 3.0507 3.0711 3.8604 4.0920 4.2016 4.2507 5.9687
k = 0.0000 0.6667 0.8571 ( 1586 PWs) bands (ev):
-4.9995 -3.5636 -2.1369 -1.6220 -0.8459 -0.3008 1.3723 2.1959
2.6305 3.1659 3.5243 3.6876 3.9255 4.0204 4.9207 5.6970
k = 0.3333 0.0000 0.0000 ( 1594 PWs) bands (ev):
-5.0875 -3.6384 -1.2223 -1.2223 -1.2223 -1.2223 1.5059 2.7568
2.7568 2.7568 2.7568 4.0205 4.0205 4.5036 5.2672 5.2673
k = 0.3333 0.0000 0.1429 ( 1586 PWs) bands (ev):
-4.9995 -3.5636 -2.1369 -1.6220 -0.8459 -0.3008 1.3723 2.1959
2.6305 3.1659 3.5243 3.6876 3.9255 4.0204 4.9207 5.6970
k = 0.3333 0.0000 0.2857 ( 1602 PWs) bands (ev):
-4.7373 -3.3443 -2.9831 -2.0765 -0.4415 0.5747 1.0090 1.9684
2.7517 3.0507 3.0711 3.8604 4.0920 4.2016 4.2507 5.9688
k = 0.3333 0.0000 0.4286 ( 1598 PWs) bands (ev):
-4.3060 -3.7156 -2.9973 -2.5564 0.0184 0.5217 1.4023 2.0790
2.2236 2.4675 3.0862 3.6014 4.2730 4.4198 4.7473 5.5848
k = 0.3333 0.0000 0.5714 ( 1598 PWs) bands (ev):
-4.3060 -3.7156 -2.9973 -2.5564 0.0183 0.5218 1.4023 2.0791
2.2236 2.4674 3.0861 3.6014 4.2730 4.4198 4.7474 5.5848
k = 0.3333 0.0000 0.7143 ( 1602 PWs) bands (ev):
-4.7373 -3.3443 -2.9831 -2.0765 -0.4416 0.5747 1.0090 1.9684
2.7517 3.0507 3.0711 3.8605 4.0920 4.2016 4.2508 5.9687
k = 0.3333 0.0000 0.8571 ( 1586 PWs) bands (ev):
-4.9995 -3.5636 -2.1370 -1.6220 -0.8460 -0.3008 1.3723 2.1959
2.6305 3.1659 3.5243 3.6876 3.9255 4.0204 4.9207 5.6970
k = 0.3333 0.3333 0.0000 ( 1602 PWs) bands (ev):
-4.6119 -3.2416 -3.2416 -2.2366 -0.2947 0.8543 0.8543 1.9699
2.7855 2.8410 2.8410 4.0239 4.1432 4.1432 4.3344 5.9165
k = 0.3333 0.3333 0.1429 ( 1596 PWs) bands (ev):
-4.5300 -3.1933 -3.1932 -2.4031 -0.3443 0.5324 0.5324 2.2093
2.3852 3.1358 3.1358 4.2715 4.2715 4.3999 4.6291 5.8275
k = 0.3333 0.3333 0.2857 ( 1598 PWs) bands (ev):
-4.2878 -3.0719 -3.0719 -2.8469 -0.2598 -0.0169 -0.0168 1.3739
3.3212 3.5702 3.5702 4.5836 4.5836 4.5898 5.3736 5.5796
k = 0.3333 0.3333 0.4286 ( 1592 PWs) bands (ev):
-3.8989 -3.3948 -2.9569 -2.9569 -0.3883 -0.3883 0.0832 0.6430
3.8274 3.8274 4.4021 4.7876 4.7876 4.8827 5.2360 5.2920
k = 0.3333 0.3333 0.5714 ( 1592 PWs) bands (ev):
-3.8989 -3.3948 -2.9569 -2.9569 -0.3883 -0.3883 0.0832 0.6430
3.8274 3.8274 4.4021 4.7875 4.7876 4.8827 5.2360 5.2920
k = 0.3333 0.3333 0.7143 ( 1598 PWs) bands (ev):
-4.2878 -3.0719 -3.0719 -2.8470 -0.2598 -0.0169 -0.0168 1.3738
3.3212 3.5702 3.5702 4.5835 4.5835 4.5898 5.3736 5.5796
k = 0.3333 0.3333 0.8571 ( 1596 PWs) bands (ev):
-4.5300 -3.1933 -3.1932 -2.4031 -0.3442 0.5324 0.5324 2.2093
2.3852 3.1358 3.1358 4.2715 4.2715 4.3999 4.6291 5.8275
k = 0.3333 0.6667 0.0000 ( 1602 PWs) bands (ev):
-4.6119 -3.2416 -3.2416 -2.2366 -0.2947 0.8543 0.8543 1.9700
2.7855 2.8410 2.8410 4.0239 4.1432 4.1433 4.3344 5.9164
k = 0.3333 0.6667 0.1429 ( 1596 PWs) bands (ev):
-4.5300 -3.1933 -3.1933 -2.4031 -0.3442 0.5324 0.5324 2.2093
2.3853 3.1358 3.1358 4.2715 4.2715 4.3998 4.6291 5.8275
k = 0.3333 0.6667 0.2857 ( 1598 PWs) bands (ev):
-4.2878 -3.0719 -3.0719 -2.8470 -0.2598 -0.0169 -0.0168 1.3738
3.3212 3.5702 3.5702 4.5835 4.5836 4.5898 5.3736 5.5796
k = 0.3333 0.6667 0.4286 ( 1592 PWs) bands (ev):
-3.8989 -3.3948 -2.9569 -2.9569 -0.3883 -0.3882 0.0832 0.6430
3.8274 3.8274 4.4022 4.7875 4.7876 4.8827 5.2360 5.2920
k = 0.3333 0.6667 0.5714 ( 1592 PWs) bands (ev):
-3.8989 -3.3948 -2.9569 -2.9569 -0.3883 -0.3882 0.0832 0.6430
3.8274 3.8274 4.4022 4.7875 4.7876 4.8827 5.2360 5.2920
k = 0.3333 0.6667 0.7143 ( 1598 PWs) bands (ev):
-4.2878 -3.0719 -3.0719 -2.8470 -0.2598 -0.0169 -0.0168 1.3738
3.3212 3.5702 3.5702 4.5835 4.5836 4.5898 5.3736 5.5796
k = 0.3333 0.6667 0.8571 ( 1596 PWs) bands (ev):
-4.5300 -3.1933 -3.1933 -2.4031 -0.3443 0.5324 0.5324 2.2093
2.3853 3.1358 3.1358 4.2715 4.2715 4.3998 4.6291 5.8275
k = 0.6667 0.0000 0.0000 ( 1594 PWs) bands (ev):
-5.0875 -3.6384 -1.2223 -1.2223 -1.2223 -1.2223 1.5059 2.7568
2.7568 2.7568 2.7568 4.0205 4.0205 4.5036 5.2672 5.2673
k = 0.6667 0.0000 0.1429 ( 1586 PWs) bands (ev):
-4.9995 -3.5636 -2.1370 -1.6220 -0.8460 -0.3008 1.3723 2.1959
2.6305 3.1659 3.5243 3.6876 3.9255 4.0204 4.9207 5.6970
k = 0.6667 0.0000 0.2857 ( 1602 PWs) bands (ev):
-4.7373 -3.3443 -2.9831 -2.0765 -0.4416 0.5747 1.0090 1.9684
2.7517 3.0507 3.0711 3.8605 4.0920 4.2016 4.2508 5.9687
k = 0.6667 0.0000 0.4286 ( 1598 PWs) bands (ev):
-4.3060 -3.7156 -2.9973 -2.5564 0.0183 0.5218 1.4023 2.0791
2.2236 2.4674 3.0861 3.6014 4.2730 4.4198 4.7474 5.5848
k = 0.6667 0.0000 0.5714 ( 1598 PWs) bands (ev):
-4.3060 -3.7156 -2.9973 -2.5564 0.0184 0.5217 1.4023 2.0790
2.2236 2.4675 3.0862 3.6014 4.2730 4.4198 4.7473 5.5848
k = 0.6667 0.0000 0.7143 ( 1602 PWs) bands (ev):
-4.7373 -3.3443 -2.9831 -2.0765 -0.4415 0.5747 1.0090 1.9684
2.7517 3.0507 3.0711 3.8604 4.0920 4.2016 4.2507 5.9688
k = 0.6667 0.0000 0.8571 ( 1586 PWs) bands (ev):
-4.9995 -3.5636 -2.1369 -1.6220 -0.8459 -0.3008 1.3723 2.1959
2.6305 3.1659 3.5243 3.6876 3.9255 4.0204 4.9207 5.6970
k = 0.6667 0.3333 0.0000 ( 1602 PWs) bands (ev):
-4.6119 -3.2416 -3.2416 -2.2366 -0.2947 0.8543 0.8543 1.9700
2.7855 2.8410 2.8410 4.0239 4.1432 4.1433 4.3344 5.9164
k = 0.6667 0.3333 0.1429 ( 1596 PWs) bands (ev):
-4.5300 -3.1933 -3.1933 -2.4031 -0.3443 0.5324 0.5324 2.2093
2.3853 3.1358 3.1358 4.2715 4.2715 4.3998 4.6291 5.8275
k = 0.6667 0.3333 0.2857 ( 1598 PWs) bands (ev):
-4.2878 -3.0719 -3.0719 -2.8470 -0.2598 -0.0169 -0.0168 1.3738
3.3212 3.5702 3.5702 4.5835 4.5836 4.5898 5.3736 5.5796
k = 0.6667 0.3333 0.4286 ( 1592 PWs) bands (ev):
-3.8989 -3.3948 -2.9569 -2.9569 -0.3883 -0.3882 0.0832 0.6430
3.8274 3.8274 4.4022 4.7875 4.7876 4.8827 5.2360 5.2920
k = 0.6667 0.3333 0.5714 ( 1592 PWs) bands (ev):
-3.8989 -3.3948 -2.9569 -2.9569 -0.3883 -0.3882 0.0832 0.6430
3.8274 3.8274 4.4022 4.7875 4.7876 4.8827 5.2360 5.2920
k = 0.6667 0.3333 0.7143 ( 1598 PWs) bands (ev):
-4.2878 -3.0719 -3.0719 -2.8470 -0.2598 -0.0169 -0.0168 1.3738
3.3212 3.5702 3.5702 4.5835 4.5836 4.5898 5.3736 5.5796
k = 0.6667 0.3333 0.8571 ( 1596 PWs) bands (ev):
-4.5300 -3.1933 -3.1933 -2.4031 -0.3442 0.5324 0.5324 2.2093
2.3853 3.1358 3.1358 4.2715 4.2715 4.3998 4.6291 5.8275
k = 0.6667 0.6667 0.0000 ( 1602 PWs) bands (ev):
-4.6119 -3.2416 -3.2416 -2.2366 -0.2947 0.8543 0.8543 1.9699
2.7855 2.8410 2.8410 4.0239 4.1432 4.1432 4.3344 5.9165
k = 0.6667 0.6667 0.1429 ( 1596 PWs) bands (ev):
-4.5300 -3.1933 -3.1932 -2.4031 -0.3442 0.5324 0.5324 2.2093
2.3852 3.1358 3.1358 4.2715 4.2715 4.3999 4.6291 5.8275
k = 0.6667 0.6667 0.2857 ( 1598 PWs) bands (ev):
-4.2878 -3.0719 -3.0719 -2.8470 -0.2598 -0.0169 -0.0168 1.3738
3.3212 3.5702 3.5702 4.5835 4.5835 4.5898 5.3736 5.5796
k = 0.6667 0.6667 0.4286 ( 1592 PWs) bands (ev):
-3.8989 -3.3948 -2.9569 -2.9569 -0.3883 -0.3883 0.0832 0.6430
3.8274 3.8274 4.4021 4.7875 4.7876 4.8827 5.2360 5.2920
k = 0.6667 0.6667 0.5714 ( 1592 PWs) bands (ev):
-3.8989 -3.3948 -2.9569 -2.9569 -0.3883 -0.3883 0.0832 0.6430
3.8274 3.8274 4.4021 4.7876 4.7876 4.8827 5.2360 5.2920
k = 0.6667 0.6667 0.7143 ( 1598 PWs) bands (ev):
-4.2878 -3.0719 -3.0719 -2.8469 -0.2598 -0.0169 -0.0168 1.3739
3.3212 3.5702 3.5702 4.5836 4.5836 4.5898 5.3736 5.5796
k = 0.6667 0.6667 0.8571 ( 1596 PWs) bands (ev):
-4.5300 -3.1933 -3.1932 -2.4031 -0.3443 0.5324 0.5324 2.2093
2.3852 3.1358 3.1358 4.2715 4.2715 4.3999 4.6291 5.8275
highest occupied level (ev): 6.4865
! total energy = -62.95346155 Ry
Harris-Foulkes estimate = -62.95346155 Ry
estimated scf accuracy < 4.9E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 19.83117520 Ry
hartree contribution = 4.30388369 Ry
xc contribution = -19.35667823 Ry
ewald contribution = -67.73184220 Ry
convergence has been achieved in 7 iterations
Writing output data file silicon.save
init_run : 0.87s CPU 0.92s WALL ( 1 calls)
electrons : 31.42s CPU 34.26s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.82s CPU 0.86s WALL ( 1 calls)
potinit : 0.02s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 23.80s CPU 25.87s WALL ( 8 calls)
sum_band : 2.36s CPU 2.61s WALL ( 8 calls)
v_of_rho : 0.06s CPU 0.06s WALL ( 8 calls)
mix_rho : 0.00s CPU 0.01s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.18s CPU 0.20s WALL ( 1071 calls)
cegterg : 23.43s CPU 25.50s WALL ( 504 calls)
Called by sum_band:
Called by *egterg:
h_psi : 17.67s CPU 19.22s WALL ( 2115 calls)
g_psi : 0.04s CPU 0.05s WALL ( 1548 calls)
cdiaghg : 2.08s CPU 2.07s WALL ( 1989 calls)
Called by h_psi:
h_psi:pot : 17.62s CPU 19.16s WALL ( 2115 calls)
h_psi:calbec : 1.56s CPU 1.70s WALL ( 2115 calls)
vloc_psi : 14.82s CPU 16.10s WALL ( 2115 calls)
add_vuspsi : 1.24s CPU 1.36s WALL ( 2115 calls)
General routines
calbec : 1.55s CPU 1.69s WALL ( 2115 calls)
fft : 0.02s CPU 0.04s WALL ( 89 calls)
fftw : 16.26s CPU 17.80s WALL ( 61026 calls)
davcio : 0.00s CPU 0.00s WALL ( 63 calls)
Parallel routines
fft_scatter : 2.18s CPU 2.81s WALL ( 61115 calls)
Electric-field routines
c_phase_fiel : 5.20s CPU 5.71s WALL ( 21 calls)
PWSCF : 32.41s CPU 35.31s WALL
This run was terminated on: 15:40: 2 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
