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. =------------------------------------------------------------------------------=