Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:44: 7 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 Serial multi-threaded version, running on 4 processor cores Reading input from electric2.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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 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 Direction : 3 Intensity (Ry a.u.) : 0.0010000000 Strings composed by: 7 k-points 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/fs395/scratch/QE/espresso/test-suite/..//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) = ( -0.1230000 -0.1230000 -0.1230000 ) 2 Si tau( 2) = ( 0.3770000 0.3770000 -0.1230000 ) 3 Si tau( 3) = ( 0.3770000 -0.1230000 0.3770000 ) 4 Si tau( 4) = ( -0.1230000 0.3770000 0.3770000 ) 5 Si tau( 5) = ( 0.1230000 0.1230000 0.1230000 ) 6 Si tau( 6) = ( 0.6230000 0.6230000 0.1230000 ) 7 Si tau( 7) = ( 0.6230000 0.1230000 0.6230000 ) 8 Si tau( 8) = ( 0.1230000 0.6230000 0.6230000 ) 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 > 34.57MB The initial density is read from file : /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/pwscf.save/charge-density.dat Starting wfc from file total cpu time spent up to now is 0.1 secs per-process dynamical memory: 7.3 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.5 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.82E-07, avg # of iterations = 1.4 Davidson diagonalization with overlap ethr = 2.82E-07, avg # of iterations = 1.0 Davidson diagonalization with overlap ethr = 2.82E-07, avg # of iterations = 1.0 Expectation value of exp(iGx): ( 0.32821864830582476 , 7.0031815242978981E-002) 1.0000000000000000 Electronic Dipole per cell (Ry a.u.) 0.96334290662011779 Ionic Dipole per cell (Ry a.u.) 115.17355251966487 total cpu time spent up to now is 26.1 secs total energy = -63.06608492 Ry Harris-Foulkes estimate = -62.94997673 Ry estimated scf accuracy < 0.00009390 Ry iteration # 2 ecut= 20.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.93E-07, avg # of iterations = 1.4 Davidson diagonalization with overlap ethr = 2.93E-07, avg # of iterations = 1.0 Davidson diagonalization with overlap ethr = 2.93E-07, avg # of iterations = 1.0 Expectation value of exp(iGx): ( 0.32845379924870421 , 6.8606235960496073E-002) 1.0000000000000000 Electronic Dipole per cell (Ry a.u.) 0.94363170713711053 Ionic Dipole per cell (Ry a.u.) 115.17355251966487 total cpu time spent up to now is 39.1 secs total energy = -63.06608310 Ry Harris-Foulkes estimate = -62.94996751 Ry estimated scf accuracy < 0.00001164 Ry iteration # 3 ecut= 20.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.64E-08, avg # of iterations = 1.3 Davidson diagonalization with overlap ethr = 3.64E-08, avg # of iterations = 1.0 Davidson diagonalization with overlap ethr = 3.64E-08, avg # of iterations = 1.0 Expectation value of exp(iGx): ( 0.32860482855953199 , 6.7787088742764748E-002) 1.0000000000000000 Electronic Dipole per cell (Ry a.u.) 0.93225831337551635 Ionic Dipole per cell (Ry a.u.) 115.17355251966487 total cpu time spent up to now is 52.0 secs total energy = -63.06608446 Ry Harris-Foulkes estimate = -62.94997871 Ry estimated scf accuracy < 0.00000085 Ry iteration # 4 ecut= 20.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.67E-09, avg # of iterations = 1.3 Davidson diagonalization with overlap ethr = 2.67E-09, avg # of iterations = 1.0 Davidson diagonalization with overlap ethr = 2.67E-09, avg # of iterations = 1.0 Expectation value of exp(iGx): ( 0.32861098912566994 , 6.7713914471259851E-002) 1.0000000000000000 Electronic Dipole per cell (Ry a.u.) 0.93126247760353309 Ionic Dipole per cell (Ry a.u.) 115.17355251966487 total cpu time spent up to now is 64.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1575 PWs) bands (ev): -5.5832 -1.4245 -1.4245 -1.4243 -1.2845 -1.2843 -1.2843 3.5437 3.5449 3.5449 3.6149 3.6162 3.6162 6.2777 6.5951 6.5964 k = 0.0000 0.0000 0.1429 ( 1599 PWs) bands (ev): -5.4921 -2.4258 -1.3947 -1.3947 -1.2526 -1.2526 -0.1758 3.2968 3.2968 3.3719 3.3719 3.6252 3.6975 5.8820 6.1645 6.2328 k = 0.0000 0.0000 0.2857 ( 1582 PWs) bands (ev): -5.2199 -3.3616 -1.3239 -1.3239 -1.1765 -1.1765 1.0748 2.8448 2.8448 2.9264 2.9264 3.8680 3.9436 4.8824 5.4538 5.5536 k = 0.0000 0.0000 0.4286 ( 1602 PWs) bands (ev): -4.7698 -4.1475 -1.2625 -1.2624 -1.1100 -1.1100 2.3642 2.5393 2.5393 2.6259 2.6259 3.6525 4.2647 4.3463 4.8030 4.8937 k = 0.0000 0.0000 0.5714 ( 1602 PWs) bands (ev): -4.7698 -4.1475 -1.2625 -1.2624 -1.1100 -1.1100 2.3642 2.5393 2.5393 2.6259 2.6259 3.6525 4.2647 4.3463 4.8030 4.8937 k = 0.0000 0.0000 0.7143 ( 1582 PWs) bands (ev): -5.2199 -3.3616 -1.3239 -1.3239 -1.1765 -1.1765 1.0748 2.8448 2.8448 2.9264 2.9264 3.8680 3.9436 4.8824 5.4538 5.5536 k = 0.0000 0.0000 0.8571 ( 1599 PWs) bands (ev): -5.4921 -2.4258 -1.3947 -1.3947 -1.2526 -1.2526 -0.1758 3.2968 3.2968 3.3719 3.3719 3.6252 3.6975 5.8820 6.1645 6.2328 k = 0.0000 0.3333 0.0000 ( 1594 PWs) bands (ev): -5.0895 -3.6410 -1.2993 -1.2992 -1.1501 -1.1500 1.5022 2.7155 2.7155 2.7990 2.7991 3.9845 4.0619 4.4849 5.2279 5.3258 k = 0.0000 0.3333 0.1429 ( 1586 PWs) bands (ev): -4.9993 -3.5719 -2.1653 -1.5716 -0.9134 -0.2529 1.4072 2.1669 2.6305 3.1382 3.5667 3.6693 3.8453 3.9988 4.9375 5.7809 k = 0.0000 0.3333 0.2857 ( 1602 PWs) bands (ev): -4.7348 -3.3591 -3.0025 -2.0374 -0.5114 0.6340 1.0673 1.9512 2.7440 2.9925 3.0387 3.8153 4.0449 4.2476 4.2668 6.0567 k = 0.0000 0.3333 0.4286 ( 1598 PWs) bands (ev): -4.3008 -3.7292 -3.0202 -2.5294 -0.0520 0.5884 1.4694 2.0732 2.1485 2.4625 3.0725 3.6152 4.2218 4.4705 4.6887 5.6618 k = 0.0000 0.3333 0.5714 ( 1598 PWs) bands (ev): -4.3156 -3.7069 -2.9804 -2.5899 0.0868 0.4529 1.3321 2.0839 2.2948 2.4700 3.0961 3.5834 4.3277 4.3730 4.8110 5.5148 k = 0.0000 0.3333 0.7143 ( 1602 PWs) bands (ev): -4.7438 -3.3351 -2.9697 -2.1230 -0.3733 0.5130 0.9474 1.9855 2.7557 3.0583 3.1448 3.9106 4.1454 4.1597 4.2293 5.8910 k = 0.0000 0.3333 0.8571 ( 1586 PWs) bands (ev): -5.0036 -3.5606 -2.1174 -1.6816 -0.7786 -0.3489 1.3317 2.2250 2.6248 3.2009 3.4845 3.6960 3.9966 4.0583 4.8947 5.6310 k = 0.0000 0.6667 0.0000 ( 1594 PWs) bands (ev): -5.0895 -3.6410 -1.2993 -1.2992 -1.1501 -1.1500 1.5022 2.7155 2.7155 2.7990 2.7991 3.9845 4.0619 4.4849 5.2279 5.3258 k = 0.0000 0.6667 0.1429 ( 1586 PWs) bands (ev): -5.0036 -3.5606 -2.1174 -1.6816 -0.7786 -0.3489 1.3317 2.2250 2.6248 3.2009 3.4845 3.6960 3.9966 4.0583 4.8947 5.6310 k = 0.0000 0.6667 0.2857 ( 1602 PWs) bands (ev): -4.7438 -3.3351 -2.9697 -2.1230 -0.3733 0.5130 0.9474 1.9855 2.7557 3.0583 3.1448 3.9106 4.1454 4.1597 4.2293 5.8910 k = 0.0000 0.6667 0.4286 ( 1598 PWs) bands (ev): -4.3156 -3.7069 -2.9804 -2.5899 0.0868 0.4529 1.3321 2.0839 2.2948 2.4700 3.0961 3.5834 4.3277 4.3730 4.8110 5.5148 k = 0.0000 0.6667 0.5714 ( 1598 PWs) bands (ev): -4.3008 -3.7292 -3.0202 -2.5294 -0.0520 0.5884 1.4694 2.0732 2.1485 2.4625 3.0725 3.6152 4.2218 4.4705 4.6887 5.6618 k = 0.0000 0.6667 0.7143 ( 1602 PWs) bands (ev): -4.7348 -3.3591 -3.0025 -2.0374 -0.5114 0.6340 1.0673 1.9512 2.7440 2.9925 3.0387 3.8153 4.0449 4.2476 4.2668 6.0567 k = 0.0000 0.6667 0.8571 ( 1586 PWs) bands (ev): -4.9993 -3.5719 -2.1653 -1.5716 -0.9134 -0.2529 1.4072 2.1669 2.6305 3.1382 3.5667 3.6693 3.8453 3.9988 4.9375 5.7809 k = 0.3333 0.0000 0.0000 ( 1594 PWs) bands (ev): -5.0895 -3.6410 -1.2993 -1.2992 -1.1501 -1.1500 1.5022 2.7155 2.7155 2.7990 2.7991 3.9845 4.0619 4.4849 5.2279 5.3258 k = 0.3333 0.0000 0.1429 ( 1586 PWs) bands (ev): -4.9993 -3.5719 -2.1653 -1.5716 -0.9134 -0.2529 1.4072 2.1669 2.6305 3.1382 3.5667 3.6693 3.8453 3.9988 4.9375 5.7809 k = 0.3333 0.0000 0.2857 ( 1602 PWs) bands (ev): -4.7348 -3.3591 -3.0025 -2.0374 -0.5114 0.6340 1.0673 1.9512 2.7440 2.9925 3.0387 3.8153 4.0449 4.2476 4.2668 6.0567 k = 0.3333 0.0000 0.4286 ( 1598 PWs) bands (ev): -4.3008 -3.7292 -3.0202 -2.5294 -0.0520 0.5884 1.4694 2.0732 2.1485 2.4625 3.0725 3.6152 4.2218 4.4705 4.6887 5.6618 k = 0.3333 0.0000 0.5714 ( 1598 PWs) bands (ev): -4.3156 -3.7069 -2.9804 -2.5899 0.0868 0.4529 1.3321 2.0839 2.2948 2.4700 3.0961 3.5834 4.3277 4.3730 4.8110 5.5148 k = 0.3333 0.0000 0.7143 ( 1602 PWs) bands (ev): -4.7438 -3.3351 -2.9697 -2.1230 -0.3733 0.5130 0.9474 1.9855 2.7557 3.0583 3.1448 3.9106 4.1454 4.1597 4.2293 5.8910 k = 0.3333 0.0000 0.8571 ( 1586 PWs) bands (ev): -5.0036 -3.5606 -2.1174 -1.6816 -0.7786 -0.3489 1.3317 2.2250 2.6248 3.2009 3.4845 3.6960 3.9966 4.0583 4.8947 5.6310 k = 0.3333 0.3333 0.0000 ( 1602 PWs) bands (ev): -4.6086 -3.2588 -3.2588 -2.2018 -0.3647 0.9165 0.9165 1.9568 2.7082 2.8312 2.8312 4.0393 4.0933 4.0933 4.3806 6.0009 k = 0.3333 0.3333 0.1429 ( 1596 PWs) bands (ev): -4.5205 -3.2124 -3.2124 -2.4138 -0.3132 0.6021 0.6021 2.1007 2.3094 3.0594 3.0594 4.2861 4.2861 4.4533 4.6761 5.8906 k = 0.3333 0.3333 0.2857 ( 1598 PWs) bands (ev): -4.2705 -3.0947 -3.0947 -2.8716 -0.2001 0.0450 0.0450 1.2651 3.2205 3.4647 3.4647 4.6456 4.6456 4.6529 5.4185 5.6264 k = 0.3333 0.3333 0.4286 ( 1592 PWs) bands (ev): -3.8709 -3.4156 -2.9831 -2.9831 -0.3328 -0.3328 0.1381 0.5269 3.7372 3.7372 4.2883 4.8511 4.8511 4.9583 5.2746 5.3385 k = 0.3333 0.3333 0.5714 ( 1592 PWs) bands (ev): -3.9129 -3.3509 -2.9818 -2.9817 -0.3406 -0.3406 -0.0488 0.6867 3.7975 3.7976 4.4500 4.7977 4.7977 4.9192 5.1656 5.3260 k = 0.3333 0.3333 0.7143 ( 1598 PWs) bands (ev): -4.2956 -3.0923 -3.0923 -2.7820 -0.4136 0.0230 0.0230 1.4042 3.3693 3.6144 3.6144 4.5134 4.5134 4.6275 5.2581 5.6807 k = 0.3333 0.3333 0.8571 ( 1596 PWs) bands (ev): -4.5322 -3.2108 -3.2108 -2.3304 -0.4978 0.5731 0.5731 2.2163 2.4226 3.1950 3.1950 4.1748 4.1748 4.4409 4.5530 5.9277 k = 0.3333 0.6667 0.0000 ( 1602 PWs) bands (ev): -4.6194 -3.2300 -3.2300 -2.2786 -0.2265 0.7894 0.7894 1.9829 2.8473 2.8473 2.8583 4.0036 4.1981 4.1981 4.2902 5.8396 k = 0.3333 0.6667 0.1429 ( 1596 PWs) bands (ev): -4.5378 -3.1966 -3.1645 -2.4397 -0.2846 0.4158 0.5355 2.2564 2.4021 3.0999 3.1816 4.3162 4.3176 4.3551 4.6359 5.7562 k = 0.3333 0.6667 0.2857 ( 1598 PWs) bands (ev): -4.2968 -3.0894 -3.0217 -2.8722 -0.2142 -0.1565 0.0187 1.4103 3.3424 3.5698 3.6199 4.5441 4.5683 4.6217 5.3516 5.5683 k = 0.3333 0.6667 0.4286 ( 1592 PWs) bands (ev): -3.9105 -3.4113 -2.9857 -2.8863 -0.5465 -0.3370 0.1201 0.6772 3.8724 3.8901 4.4187 4.6899 4.8270 4.8435 5.1307 5.3772 k = 0.3333 0.6667 0.5714 ( 1592 PWs) bands (ev): -3.9105 -3.4113 -2.9857 -2.8863 -0.5465 -0.3370 0.1201 0.6772 3.8724 3.8901 4.4187 4.6899 4.8270 4.8435 5.1307 5.3772 k = 0.3333 0.6667 0.7143 ( 1598 PWs) bands (ev): -4.2968 -3.0894 -3.0217 -2.8722 -0.2142 -0.1565 0.0187 1.4103 3.3424 3.5698 3.6199 4.5441 4.5683 4.6217 5.3516 5.5683 k = 0.3333 0.6667 0.8571 ( 1596 PWs) bands (ev): -4.5378 -3.1966 -3.1645 -2.4397 -0.2846 0.4158 0.5355 2.2564 2.4021 3.0999 3.1816 4.3162 4.3176 4.3551 4.6359 5.7562 k = 0.6667 0.0000 0.0000 ( 1594 PWs) bands (ev): -5.0895 -3.6410 -1.2993 -1.2992 -1.1501 -1.1500 1.5022 2.7155 2.7155 2.7990 2.7991 3.9845 4.0619 4.4849 5.2279 5.3258 k = 0.6667 0.0000 0.1429 ( 1586 PWs) bands (ev): -5.0036 -3.5606 -2.1174 -1.6816 -0.7786 -0.3489 1.3317 2.2250 2.6248 3.2009 3.4845 3.6960 3.9966 4.0583 4.8947 5.6310 k = 0.6667 0.0000 0.2857 ( 1602 PWs) bands (ev): -4.7438 -3.3351 -2.9697 -2.1230 -0.3733 0.5130 0.9474 1.9855 2.7557 3.0583 3.1448 3.9106 4.1454 4.1597 4.2293 5.8910 k = 0.6667 0.0000 0.4286 ( 1598 PWs) bands (ev): -4.3156 -3.7069 -2.9804 -2.5899 0.0868 0.4529 1.3321 2.0839 2.2948 2.4700 3.0961 3.5834 4.3277 4.3730 4.8110 5.5148 k = 0.6667 0.0000 0.5714 ( 1598 PWs) bands (ev): -4.3008 -3.7292 -3.0202 -2.5294 -0.0520 0.5884 1.4694 2.0732 2.1485 2.4625 3.0725 3.6152 4.2218 4.4705 4.6887 5.6618 k = 0.6667 0.0000 0.7143 ( 1602 PWs) bands (ev): -4.7348 -3.3591 -3.0025 -2.0374 -0.5114 0.6340 1.0673 1.9512 2.7440 2.9925 3.0387 3.8153 4.0449 4.2476 4.2668 6.0567 k = 0.6667 0.0000 0.8571 ( 1586 PWs) bands (ev): -4.9993 -3.5719 -2.1653 -1.5716 -0.9134 -0.2529 1.4072 2.1669 2.6305 3.1382 3.5667 3.6693 3.8453 3.9988 4.9375 5.7809 k = 0.6667 0.3333 0.0000 ( 1602 PWs) bands (ev): -4.6194 -3.2300 -3.2300 -2.2786 -0.2265 0.7894 0.7894 1.9829 2.8473 2.8473 2.8583 4.0036 4.1981 4.1981 4.2902 5.8396 k = 0.6667 0.3333 0.1429 ( 1596 PWs) bands (ev): -4.5378 -3.1966 -3.1645 -2.4397 -0.2846 0.4158 0.5355 2.2564 2.4021 3.0999 3.1816 4.3162 4.3176 4.3551 4.6359 5.7562 k = 0.6667 0.3333 0.2857 ( 1598 PWs) bands (ev): -4.2968 -3.0894 -3.0217 -2.8722 -0.2142 -0.1565 0.0187 1.4103 3.3424 3.5698 3.6199 4.5441 4.5683 4.6217 5.3516 5.5683 k = 0.6667 0.3333 0.4286 ( 1592 PWs) bands (ev): -3.9105 -3.4113 -2.9857 -2.8863 -0.5465 -0.3370 0.1201 0.6772 3.8724 3.8901 4.4187 4.6899 4.8270 4.8435 5.1307 5.3772 k = 0.6667 0.3333 0.5714 ( 1592 PWs) bands (ev): -3.9105 -3.4113 -2.9857 -2.8863 -0.5465 -0.3370 0.1201 0.6772 3.8724 3.8901 4.4187 4.6899 4.8270 4.8435 5.1307 5.3772 k = 0.6667 0.3333 0.7143 ( 1598 PWs) bands (ev): -4.2968 -3.0894 -3.0217 -2.8722 -0.2142 -0.1565 0.0187 1.4103 3.3424 3.5698 3.6199 4.5441 4.5683 4.6217 5.3516 5.5683 k = 0.6667 0.3333 0.8571 ( 1596 PWs) bands (ev): -4.5378 -3.1966 -3.1645 -2.4397 -0.2846 0.4158 0.5355 2.2564 2.4021 3.0999 3.1816 4.3162 4.3176 4.3551 4.6359 5.7562 k = 0.6667 0.6667 0.0000 ( 1602 PWs) bands (ev): -4.6086 -3.2588 -3.2588 -2.2018 -0.3647 0.9165 0.9165 1.9568 2.7082 2.8312 2.8312 4.0393 4.0933 4.0933 4.3806 6.0009 k = 0.6667 0.6667 0.1429 ( 1596 PWs) bands (ev): -4.5322 -3.2108 -3.2108 -2.3304 -0.4978 0.5731 0.5731 2.2163 2.4226 3.1950 3.1950 4.1748 4.1748 4.4409 4.5530 5.9277 k = 0.6667 0.6667 0.2857 ( 1598 PWs) bands (ev): -4.2956 -3.0923 -3.0923 -2.7820 -0.4136 0.0230 0.0230 1.4042 3.3693 3.6144 3.6144 4.5134 4.5134 4.6275 5.2581 5.6807 k = 0.6667 0.6667 0.4286 ( 1592 PWs) bands (ev): -3.9129 -3.3509 -2.9818 -2.9817 -0.3406 -0.3406 -0.0488 0.6867 3.7975 3.7976 4.4500 4.7977 4.7977 4.9192 5.1656 5.3260 k = 0.6667 0.6667 0.5714 ( 1592 PWs) bands (ev): -3.8709 -3.4156 -2.9831 -2.9831 -0.3328 -0.3328 0.1381 0.5269 3.7372 3.7372 4.2883 4.8511 4.8511 4.9583 5.2746 5.3385 k = 0.6667 0.6667 0.7143 ( 1598 PWs) bands (ev): -4.2705 -3.0947 -3.0947 -2.8716 -0.2001 0.0450 0.0450 1.2651 3.2205 3.4647 3.4647 4.6456 4.6456 4.6529 5.4185 5.6264 k = 0.6667 0.6667 0.8571 ( 1596 PWs) bands (ev): -4.5205 -3.2124 -3.2124 -2.4138 -0.3132 0.6021 0.6021 2.1007 2.3094 3.0594 3.0594 4.2861 4.2861 4.4533 4.6761 5.8906 highest occupied level (ev): 6.5964 ! total energy = -63.06608608 Ry Harris-Foulkes estimate = -62.94998126 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 19.82915905 Ry hartree contribution = 4.30389001 Ry xc contribution = -19.35649344 Ry ewald contribution = -67.72653689 Ry convergence has been achieved in 4 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.01260735 -0.01260561 -0.01251805 atom 2 type 1 force = -0.01260580 -0.01260761 -0.01251813 atom 3 type 1 force = -0.01260596 -0.01260572 -0.01251741 atom 4 type 1 force = -0.01260728 -0.01260747 -0.01251744 atom 5 type 1 force = 0.01260744 0.01260735 0.01251796 atom 6 type 1 force = 0.01260577 0.01260584 0.01251797 atom 7 type 1 force = 0.01260567 0.01260749 0.01251762 atom 8 type 1 force = 0.01260752 0.01260573 0.01251749 Total force = 0.061615 Total SCF correction = 0.000038 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 46.70 0.00032299 0.00006771 0.00006799 47.51 9.96 10.00 0.00006771 0.00032299 0.00006799 9.96 47.51 10.00 0.00006799 0.00006799 0.00030635 10.00 10.00 45.07 Writing output data file pwscf.save init_run : 0.10s CPU 0.10s WALL ( 1 calls) electrons : 157.74s CPU 64.76s WALL ( 1 calls) forces : 1.72s CPU 0.53s WALL ( 1 calls) stress : 2.68s CPU 0.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.03s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 138.29s CPU 51.28s WALL ( 15 calls) sum_band : 9.21s CPU 2.31s WALL ( 5 calls) v_of_rho : 0.13s CPU 0.08s WALL ( 5 calls) mix_rho : 0.01s CPU 0.01s WALL ( 5 calls) Called by c_bands: init_us_2 : 2.30s CPU 0.63s WALL ( 1386 calls) cegterg : 133.06s CPU 49.57s WALL ( 945 calls) Called by sum_band: Called by *egterg: h_psi : 124.45s CPU 41.54s WALL ( 2075 calls) g_psi : 0.20s CPU 0.20s WALL ( 1130 calls) cdiaghg : 0.71s CPU 0.60s WALL ( 1697 calls) Called by h_psi: h_psi:pot : 115.18s CPU 32.51s WALL ( 2075 calls) h_psi:calbec : 11.63s CPU 3.44s WALL ( 2075 calls) vloc_psi : 100.05s CPU 25.72s WALL ( 2075 calls) add_vuspsi : 3.50s CPU 3.34s WALL ( 2075 calls) General routines calbec : 13.36s CPU 3.96s WALL ( 2390 calls) fft : 0.08s CPU 0.04s WALL ( 63 calls) fftw : 99.80s CPU 25.46s WALL ( 66452 calls) davcio : 0.00s CPU 0.02s WALL ( 126 calls) Electric-field routines h_epsi_set : 8.63s CPU 9.59s WALL ( 15 calls) h_epsi_apply : 9.18s CPU 8.90s WALL ( 2075 calls) c_phase_fiel : 1.49s CPU 1.50s WALL ( 4 calls) PWSCF : 2m42.31s CPU 1m 6.59s WALL This run was terminated on: 23:45:14 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=