Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:28:58 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 36 10 2321 1742 255 Max 44 37 12 2330 1767 262 Sum 1581 1305 365 83739 63065 9323 bravais-lattice index = 14 lattice parameter (alat) = 7.8140 a.u. unit-cell volume = 851.4223 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.814017 celldm(2)= 1.000000 celldm(3)= 1.784522 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 1.784522 ) 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 0.560374 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Na 9.00 22.98980 Na( 1.00) Al 3.00 26.98150 Al( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1867913), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1867913), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1867913), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.1867913), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.1867913), wk = 0.0533333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.1867913), wk = 0.0533333 k( 13) = ( 0.0000000 -0.2000000 0.1867913), wk = 0.0533333 k( 14) = ( 0.0000000 -0.4000000 0.1867913), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.1867913), wk = 0.0266667 k( 17) = ( -0.2000000 0.2000000 0.1867913), wk = 0.0266667 k( 18) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0533333 k( 19) = ( -0.2000000 -0.4000000 0.1867913), wk = 0.0533333 k( 20) = ( 0.4000000 -0.2000000 0.1867913), wk = 0.0533333 k( 21) = ( -0.4000000 0.2000000 0.1867913), wk = 0.0533333 k( 22) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.1867913), wk = 0.0266667 k( 24) = ( -0.4000000 0.4000000 0.1867913), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.0000000 -0.2000000 0.3333333), wk = 0.0533333 k( 14) = ( 0.0000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 17) = ( -0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 18) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0533333 k( 19) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 20) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( -0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 22) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 24) = ( -0.4000000 0.4000000 0.3333333), wk = 0.0266667 Dense grid: 83739 G-vectors FFT dimensions: ( 45, 45, 80) Smooth grid: 63065 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 464, 40) NL pseudopotentials 0.58 Mb ( 232, 164) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2324) G-vector shells 0.01 Mb ( 1080) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.13 Mb ( 464, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.20 Mb ( 164, 2, 40) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 31.98179, renormalised to 32.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 50.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.46E-04, avg # of iterations = 2.4 total cpu time spent up to now is 10.1 secs total energy = -227.54099225 Ry Harris-Foulkes estimate = -227.64913926 Ry estimated scf accuracy < 0.18538844 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-04, avg # of iterations = 3.8 total cpu time spent up to now is 13.8 secs total energy = -227.55329132 Ry Harris-Foulkes estimate = -227.62711416 Ry estimated scf accuracy < 0.14084723 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-04, avg # of iterations = 2.5 total cpu time spent up to now is 17.0 secs total energy = -227.58569956 Ry Harris-Foulkes estimate = -227.60516261 Ry estimated scf accuracy < 0.04979653 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 2.1 total cpu time spent up to now is 20.0 secs total energy = -227.59505601 Ry Harris-Foulkes estimate = -227.59519512 Ry estimated scf accuracy < 0.00074143 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-06, avg # of iterations = 4.5 total cpu time spent up to now is 24.0 secs total energy = -227.59523508 Ry Harris-Foulkes estimate = -227.59525532 Ry estimated scf accuracy < 0.00006516 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 2.0 total cpu time spent up to now is 26.9 secs total energy = -227.59524135 Ry Harris-Foulkes estimate = -227.59524272 Ry estimated scf accuracy < 0.00000347 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-08, avg # of iterations = 3.3 total cpu time spent up to now is 30.4 secs total energy = -227.59524257 Ry Harris-Foulkes estimate = -227.59524275 Ry estimated scf accuracy < 0.00000057 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-09, avg # of iterations = 2.0 total cpu time spent up to now is 33.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7865 PWs) bands (ev): -47.2531 -47.2531 -47.2489 -47.2489 -19.3143 -19.3143 -19.2915 -19.2915 -19.1395 -19.1395 -19.1330 -19.1330 -19.1133 -19.1133 -19.1128 -19.1128 -5.0439 -5.0439 -2.5744 -2.5744 0.5363 0.5363 2.9642 2.9642 2.9643 2.9643 4.5191 4.5191 4.8314 4.8314 5.4331 5.4331 5.4564 5.4564 5.7940 5.7940 6.9359 6.9359 7.6365 7.6365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0191 0.0191 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1868 ( 7896 PWs) bands (ev): -47.2531 -47.2531 -47.2490 -47.2490 -19.3144 -19.3144 -19.2915 -19.2915 -19.1396 -19.1396 -19.1331 -19.1331 -19.1134 -19.1134 -19.1128 -19.1128 -4.9969 -4.9969 -2.7862 -2.7862 1.2359 1.2359 2.9838 2.9838 2.9843 2.9843 3.3489 3.3489 4.8710 4.8710 5.3099 5.3099 5.3330 5.3330 5.6847 5.6847 7.4043 7.4043 8.3342 8.3342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9941 0.9941 0.9685 0.9685 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 7894 PWs) bands (ev): -47.2527 -47.2527 -47.2493 -47.2493 -19.3132 -19.3132 -19.2948 -19.2948 -19.1394 -19.1394 -19.1330 -19.1330 -19.1150 -19.1150 -19.1136 -19.1136 -4.7353 -4.7353 -2.4646 -2.4646 0.7693 0.7693 1.1587 1.1587 3.2364 3.2364 3.6703 3.6703 4.4992 4.4992 5.4393 5.4393 5.5672 5.5672 7.4559 7.4559 7.6656 7.6656 7.8050 7.8050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0122 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1868 ( 7883 PWs) bands (ev): -47.2527 -47.2527 -47.2493 -47.2493 -19.3132 -19.3132 -19.2948 -19.2948 -19.1394 -19.1394 -19.1330 -19.1330 -19.1150 -19.1150 -19.1135 -19.1135 -4.6901 -4.6901 -2.6368 -2.6368 0.9960 0.9960 1.4326 1.4326 3.2559 3.2559 3.3711 3.3711 4.1266 4.1266 5.3449 5.3449 5.6064 5.6064 7.2661 7.2661 7.7613 7.7613 8.0569 8.0569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9275 0.9275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 7890 PWs) bands (ev): -47.2516 -47.2516 -47.2503 -47.2503 -19.3092 -19.3092 -19.3023 -19.3023 -19.1380 -19.1380 -19.1346 -19.1346 -19.1167 -19.1167 -19.1150 -19.1150 -3.8603 -3.8603 -2.7558 -2.7558 0.1449 0.1449 0.8229 0.8229 2.5336 2.5336 3.5158 3.5158 4.0036 4.0036 4.9845 4.9845 6.3159 6.3159 7.5352 7.5352 7.8373 7.8373 8.6364 8.6365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1868 ( 7877 PWs) bands (ev): -47.2515 -47.2515 -47.2503 -47.2503 -19.3092 -19.3092 -19.3022 -19.3022 -19.1380 -19.1380 -19.1346 -19.1346 -19.1166 -19.1166 -19.1150 -19.1150 -3.8234 -3.8234 -2.7785 -2.7785 -0.0709 -0.0709 0.7162 0.7162 3.1481 3.1481 3.9540 3.9540 4.0197 4.0197 4.9692 4.9692 6.1240 6.1240 6.6282 6.6282 7.1413 7.1413 7.8175 7.8175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 7872 PWs) bands (ev): -47.2523 -47.2523 -47.2496 -47.2496 -19.3123 -19.3123 -19.2974 -19.2974 -19.1408 -19.1408 -19.1309 -19.1309 -19.1192 -19.1192 -19.1121 -19.1121 -4.4294 -4.4294 -2.3312 -2.3312 0.9822 0.9822 1.1430 1.1430 1.7492 1.7492 3.5483 3.5483 3.9588 3.9588 4.5427 4.5427 7.1995 7.1995 7.2152 7.2152 7.8278 7.8278 8.1009 8.1009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1868 ( 7884 PWs) bands (ev): -47.2523 -47.2523 -47.2496 -47.2496 -19.3124 -19.3124 -19.2975 -19.2975 -19.1408 -19.1408 -19.1310 -19.1310 -19.1192 -19.1192 -19.1122 -19.1122 -4.3858 -4.3858 -2.4752 -2.4752 1.1675 1.1675 1.2854 1.2854 1.7137 1.7137 3.5924 3.5924 3.7851 3.7851 4.3524 4.3524 7.1715 7.1715 7.5899 7.5899 7.8450 7.8450 8.0418 8.0418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 7881 PWs) bands (ev): -47.2514 -47.2514 -47.2503 -47.2503 -19.3093 -19.3093 -19.3036 -19.3036 -19.1414 -19.1414 -19.1299 -19.1299 -19.1228 -19.1228 -19.1125 -19.1125 -3.5661 -3.5661 -2.5164 -2.5164 0.2409 0.2409 0.9188 0.9188 2.3628 2.3628 2.6525 2.6525 3.4799 3.4799 3.6802 3.6802 6.4139 6.4139 6.8604 6.8604 7.8409 7.8409 8.5221 8.5221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1868 ( 7884 PWs) bands (ev): -47.2514 -47.2514 -47.2503 -47.2503 -19.3093 -19.3093 -19.3036 -19.3036 -19.1414 -19.1414 -19.1299 -19.1299 -19.1228 -19.1228 -19.1125 -19.1125 -3.5306 -3.5306 -2.5389 -2.5389 0.0953 0.0953 0.8220 0.8220 2.2314 2.2314 3.2589 3.2589 3.3777 3.3777 4.0092 4.0092 6.2627 6.2627 7.0198 7.0198 7.1734 7.1734 8.0802 8.0802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 7900 PWs) bands (ev): -47.2510 -47.2510 -47.2506 -47.2506 -19.3088 -19.3088 -19.3066 -19.3066 -19.1416 -19.1416 -19.1332 -19.1332 -19.1215 -19.1215 -19.1139 -19.1139 -2.7653 -2.7653 -2.1273 -2.1273 -0.1365 -0.1365 0.4009 0.4009 1.9298 1.9298 2.6125 2.6125 2.8218 2.8218 3.4704 3.4704 5.3503 5.3503 6.0351 6.0351 6.4107 6.4107 7.1086 7.1086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8958 0.8958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1868 ( 7900 PWs) bands (ev): -47.2510 -47.2510 -47.2506 -47.2506 -19.3088 -19.3088 -19.3066 -19.3066 -19.1416 -19.1416 -19.1332 -19.1332 -19.1215 -19.1215 -19.1139 -19.1139 -2.7373 -2.7373 -2.1355 -2.1355 -0.1127 -0.1127 0.3767 0.3767 1.6660 1.6660 2.6374 2.6374 2.7159 2.7159 3.4988 3.4988 5.8459 5.8459 6.6754 6.6754 6.9057 6.9057 7.6805 7.6805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2000 0.1868 ( 7883 PWs) bands (ev): -47.2527 -47.2527 -47.2493 -47.2493 -19.3132 -19.3132 -19.2948 -19.2948 -19.1394 -19.1394 -19.1330 -19.1330 -19.1150 -19.1150 -19.1135 -19.1135 -4.6901 -4.6901 -2.6368 -2.6368 0.9960 0.9960 1.4326 1.4326 3.2559 3.2559 3.3711 3.3711 4.1266 4.1266 5.3449 5.3449 5.6064 5.6064 7.2661 7.2661 7.7613 7.7613 8.0569 8.0569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9275 0.9275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4000 0.1868 ( 7877 PWs) bands (ev): -47.2515 -47.2515 -47.2503 -47.2503 -19.3092 -19.3092 -19.3022 -19.3022 -19.1380 -19.1380 -19.1346 -19.1346 -19.1166 -19.1166 -19.1150 -19.1150 -3.8234 -3.8234 -2.7785 -2.7785 -0.0709 -0.0709 0.7162 0.7162 3.1481 3.1481 3.9540 3.9540 4.0197 4.0197 4.9692 4.9692 6.1240 6.1240 6.6282 6.6282 7.1413 7.1413 7.8175 7.8175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2000 0.0000 ( 7872 PWs) bands (ev): -47.2523 -47.2523 -47.2496 -47.2496 -19.3123 -19.3123 -19.2974 -19.2974 -19.1408 -19.1408 -19.1309 -19.1309 -19.1192 -19.1192 -19.1121 -19.1121 -4.4294 -4.4294 -2.3312 -2.3312 0.9822 0.9822 1.1430 1.1430 1.7492 1.7492 3.5483 3.5483 3.9588 3.9588 4.5427 4.5427 7.1995 7.1995 7.2152 7.2152 7.8278 7.8278 8.1009 8.1009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2000 0.1868 ( 7884 PWs) bands (ev): -47.2523 -47.2523 -47.2496 -47.2496 -19.3124 -19.3124 -19.2975 -19.2975 -19.1408 -19.1408 -19.1310 -19.1310 -19.1192 -19.1192 -19.1122 -19.1122 -4.3858 -4.3858 -2.4752 -2.4752 1.1675 1.1675 1.2854 1.2854 1.7137 1.7137 3.5924 3.5924 3.7851 3.7851 4.3524 4.3524 7.1715 7.1715 7.5899 7.5899 7.8450 7.8450 8.0418 8.0418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2000 0.1868 ( 7884 PWs) bands (ev): -47.2523 -47.2523 -47.2496 -47.2496 -19.3124 -19.3124 -19.2975 -19.2975 -19.1408 -19.1408 -19.1310 -19.1310 -19.1192 -19.1192 -19.1122 -19.1122 -4.3858 -4.3858 -2.4752 -2.4752 1.1675 1.1675 1.2854 1.2854 1.7137 1.7137 3.5924 3.5924 3.7851 3.7851 4.3524 4.3524 7.1715 7.1715 7.5899 7.5899 7.8450 7.8450 8.0418 8.0418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2000-0.0000 ( 7881 PWs) bands (ev): -47.2514 -47.2514 -47.2503 -47.2503 -19.3093 -19.3093 -19.3036 -19.3036 -19.1414 -19.1414 -19.1299 -19.1299 -19.1228 -19.1228 -19.1125 -19.1125 -3.5661 -3.5661 -2.5164 -2.5164 0.2409 0.2409 0.9188 0.9188 2.3628 2.3628 2.6525 2.6525 3.4799 3.4799 3.6802 3.6802 6.4139 6.4139 6.8604 6.8604 7.8409 7.8409 8.5221 8.5221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.4000 0.1868 ( 7884 PWs) bands (ev): -47.2514 -47.2514 -47.2503 -47.2503 -19.3093 -19.3093 -19.3036 -19.3036 -19.1414 -19.1414 -19.1299 -19.1299 -19.1228 -19.1228 -19.1125 -19.1125 -3.5306 -3.5306 -2.5389 -2.5389 0.0953 0.0953 0.8220 0.8220 2.2314 2.2314 3.2589 3.2589 3.3777 3.3777 4.0092 4.0092 6.2627 6.2627 7.0198 7.0198 7.1734 7.1734 8.0802 8.0802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2000 0.1868 ( 7884 PWs) bands (ev): -47.2514 -47.2514 -47.2503 -47.2503 -19.3093 -19.3093 -19.3036 -19.3036 -19.1414 -19.1414 -19.1299 -19.1299 -19.1228 -19.1228 -19.1125 -19.1125 -3.5306 -3.5306 -2.5389 -2.5389 0.0953 0.0953 0.8220 0.8220 2.2314 2.2314 3.2589 3.2589 3.3777 3.3777 4.0092 4.0092 6.2627 6.2627 7.0198 7.0198 7.1734 7.1734 8.0802 8.0802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2000 0.1868 ( 7884 PWs) bands (ev): -47.2514 -47.2514 -47.2503 -47.2503 -19.3093 -19.3093 -19.3036 -19.3036 -19.1414 -19.1414 -19.1299 -19.1299 -19.1228 -19.1228 -19.1125 -19.1125 -3.5306 -3.5306 -2.5389 -2.5389 0.0953 0.0953 0.8220 0.8220 2.2314 2.2314 3.2589 3.2589 3.3777 3.3777 4.0092 4.0092 6.2627 6.2627 7.0198 7.0198 7.1734 7.1734 8.0802 8.0802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4000 0.0000 ( 7900 PWs) bands (ev): -47.2510 -47.2510 -47.2506 -47.2506 -19.3088 -19.3088 -19.3066 -19.3066 -19.1416 -19.1416 -19.1332 -19.1332 -19.1215 -19.1215 -19.1139 -19.1139 -2.7653 -2.7653 -2.1273 -2.1273 -0.1365 -0.1365 0.4009 0.4009 1.9298 1.9298 2.6125 2.6125 2.8218 2.8218 3.4704 3.4704 5.3503 5.3503 6.0351 6.0351 6.4107 6.4107 7.1086 7.1086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8958 0.8958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4000 0.1868 ( 7900 PWs) bands (ev): -47.2510 -47.2510 -47.2506 -47.2506 -19.3088 -19.3088 -19.3066 -19.3066 -19.1416 -19.1416 -19.1332 -19.1332 -19.1215 -19.1215 -19.1139 -19.1139 -2.7373 -2.7373 -2.1355 -2.1355 -0.1127 -0.1127 0.3767 0.3767 1.6660 1.6660 2.6374 2.6374 2.7159 2.7159 3.4988 3.4988 5.8459 5.8459 6.6754 6.6754 6.9057 6.9057 7.6805 7.6805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4000 0.1868 ( 7900 PWs) bands (ev): -47.2510 -47.2510 -47.2506 -47.2506 -19.3088 -19.3088 -19.3066 -19.3066 -19.1416 -19.1416 -19.1332 -19.1332 -19.1215 -19.1215 -19.1139 -19.1139 -2.7373 -2.7373 -2.1355 -2.1355 -0.1127 -0.1127 0.3767 0.3767 1.6660 1.6660 2.6374 2.6374 2.7159 2.7159 3.4988 3.4988 5.8459 5.8459 6.6754 6.6754 6.9057 6.9057 7.6805 7.6805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3796 ev ! total energy = -227.59524264 Ry Harris-Foulkes estimate = -227.59524265 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -170.91297060 Ry hartree contribution = 95.29911470 Ry xc contribution = -46.94475647 Ry ewald contribution = -105.03651958 Ry smearing contrib. (-TS) = -0.00011070 Ry convergence has been achieved in 8 iterations Writing output data file NaAlSi.save init_run : 1.39s CPU 1.48s WALL ( 1 calls) electrons : 29.04s CPU 29.40s WALL ( 1 calls) Called by init_run: wfcinit : 1.09s CPU 1.11s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 23.35s CPU 23.62s WALL ( 9 calls) sum_band : 4.87s CPU 4.93s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.80s CPU 0.83s WALL ( 9 calls) mix_rho : 0.04s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.12s WALL ( 456 calls) cegterg : 21.32s CPU 21.46s WALL ( 216 calls) Called by sum_band: sum_band:bec : 0.91s CPU 0.93s WALL ( 216 calls) addusdens : 0.63s CPU 0.62s WALL ( 9 calls) Called by *egterg: h_psi : 16.50s CPU 16.55s WALL ( 859 calls) s_psi : 0.82s CPU 0.88s WALL ( 859 calls) g_psi : 0.04s CPU 0.04s WALL ( 619 calls) cdiaghg : 3.03s CPU 3.03s WALL ( 811 calls) cegterg:over : 0.48s CPU 0.54s WALL ( 619 calls) cegterg:upda : 0.46s CPU 0.51s WALL ( 619 calls) cegterg:last : 0.19s CPU 0.18s WALL ( 216 calls) cdiaghg:chol : 0.18s CPU 0.19s WALL ( 811 calls) cdiaghg:inve : 0.09s CPU 0.08s WALL ( 811 calls) cdiaghg:para : 0.22s CPU 0.19s WALL ( 1622 calls) Called by h_psi: h_psi:vloc : 14.47s CPU 14.52s WALL ( 859 calls) h_psi:vnl : 1.99s CPU 1.97s WALL ( 859 calls) add_vuspsi : 1.04s CPU 0.99s WALL ( 859 calls) General routines calbec : 1.28s CPU 1.30s WALL ( 1075 calls) fft : 0.08s CPU 0.09s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 16.26s CPU 16.46s WALL ( 108032 calls) interpolate : 0.04s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 5.66s CPU 5.61s WALL ( 108377 calls) PWSCF : 33.62s CPU 35.33s WALL This run was terminated on: 19:29:34 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=