Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:21:34 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 167 138 36 12463 9366 1270 Max 168 139 37 12470 9389 1273 Sum 6021 4981 1311 448767 337673 45779 bravais-lattice index = 14 lattice parameter (alat) = 12.5043 a.u. unit-cell volume = 4556.6126 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 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)= 12.504317 celldm(2)= 1.494031 celldm(3)= 1.559921 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 1.494031 0.000000 ) a(3) = ( 0.000000 0.000000 1.559921 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.669330 -0.000000 ) b(3) = ( 0.000000 0.000000 0.641058 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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. # 2 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. # 3 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Na 9.00 22.98980 Na( 1.00) Al 3.00 26.98150 Al( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7799607 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7470153 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7799607 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7470153 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2136860), wk = 0.0740741 k( 3) = ( 0.0000000 0.2231101 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2231101 0.2136860), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2136860), wk = 0.1481481 k( 7) = ( 0.3333333 0.2231101 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2231101 0.2136860), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 448767 G-vectors FFT dimensions: ( 72, 108, 120) Smooth grid: 337673 G-vectors FFT dimensions: ( 72, 100, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.91 Mb ( 2358, 192) NL pseudopotentials 13.24 Mb ( 1179, 736) Each V/rho on FFT grid 0.47 Mb ( 31104) Each G-vector array 0.10 Mb ( 12465) G-vector shells 0.05 Mb ( 6227) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 27.63 Mb ( 2358, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 4.31 Mb ( 736, 2, 192) Arrays for rho mixing 3.80 Mb ( 31104, 8) Initial potential from superposition of free atoms starting charge 159.96567, renormalised to 160.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 13.9 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.46E-04, avg # of iterations = 3.2 total cpu time spent up to now is 68.2 secs total energy = -965.83389543 Ry Harris-Foulkes estimate = -966.21037646 Ry estimated scf accuracy < 0.68460093 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-04, avg # of iterations = 3.9 total cpu time spent up to now is 99.2 secs total energy = -965.98142003 Ry Harris-Foulkes estimate = -966.05502814 Ry estimated scf accuracy < 0.14074202 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-05, avg # of iterations = 7.1 total cpu time spent up to now is 135.5 secs total energy = -966.01349834 Ry Harris-Foulkes estimate = -966.01687341 Ry estimated scf accuracy < 0.01066505 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-06, avg # of iterations = 5.8 total cpu time spent up to now is 170.2 secs total energy = -966.01576671 Ry Harris-Foulkes estimate = -966.01643594 Ry estimated scf accuracy < 0.00183947 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 4.2 total cpu time spent up to now is 201.6 secs total energy = -966.01618473 Ry Harris-Foulkes estimate = -966.01619613 Ry estimated scf accuracy < 0.00003967 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-08, avg # of iterations = 3.0 total cpu time spent up to now is 231.4 secs total energy = -966.01620021 Ry Harris-Foulkes estimate = -966.01620038 Ry estimated scf accuracy < 0.00000388 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-09, avg # of iterations = 2.0 total cpu time spent up to now is 258.9 secs total energy = -966.01620140 Ry Harris-Foulkes estimate = -966.01620127 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-11, avg # of iterations = 3.0 total cpu time spent up to now is 289.8 secs total energy = -966.01620146 Ry Harris-Foulkes estimate = -966.01620146 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 2.0 total cpu time spent up to now is 317.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 42227 PWs) bands (ev): -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -21.9601 -21.9601 -21.9600 -21.9600 -21.9599 -21.9599 -21.9598 -21.9598 -21.7845 -21.7845 -21.7844 -21.7844 -21.7843 -21.7843 -21.7842 -21.7842 -21.7777 -21.7777 -21.7775 -21.7775 -21.7774 -21.7774 -21.7773 -21.7773 -13.7303 -13.7303 -13.6068 -13.6068 -13.5482 -13.5482 -13.4991 -13.4991 -13.2495 -13.2495 -13.1962 -13.1962 -13.1265 -13.1265 -13.1050 -13.1050 -13.0278 -13.0278 -12.9662 -12.9662 -12.9260 -12.9260 -12.9182 -12.9182 -12.8873 -12.8873 -12.8746 -12.8746 -12.8647 -12.8647 -12.8341 -12.8341 -4.2995 -4.2995 -4.2513 -4.2513 -4.1170 -4.1170 -4.0002 -4.0002 -2.8545 -2.8545 -2.7064 -2.7064 -2.6207 -2.6207 -2.6016 -2.6016 -2.5618 -2.5618 -2.4799 -2.4799 -2.4223 -2.4223 -2.4081 -2.4081 -2.3569 -2.3569 -2.3439 -2.3439 -2.2830 -2.2830 -1.9500 -1.9500 -1.7060 -1.7060 -1.6842 -1.6842 -1.6482 -1.6482 -1.6001 -1.6001 -1.3629 -1.3629 -1.3443 -1.3443 -1.3058 -1.3058 -1.2945 -1.2945 -1.1995 -1.1995 -1.1809 -1.1809 -1.1057 -1.1057 -0.9469 -0.9469 -0.9114 -0.9114 -0.8850 -0.8850 -0.8515 -0.8515 -0.8278 -0.8278 -0.8199 -0.8199 -0.8072 -0.8072 -0.7891 -0.7891 -0.7273 -0.7273 -0.6910 -0.6910 -0.6834 -0.6834 -0.6305 -0.6305 -0.5763 -0.5763 -0.5500 -0.5500 -0.4479 -0.4479 -0.3826 -0.3826 -0.2769 -0.2769 -0.2265 -0.2265 -0.1971 -0.1971 -0.1475 -0.1475 -0.0937 -0.0937 4.6207 4.6207 5.9452 5.9452 5.9917 5.9917 6.0490 6.0490 6.5433 6.5433 6.8964 6.8964 6.9445 6.9445 6.9861 6.9861 7.2032 7.2032 7.3887 7.3887 7.4109 7.4109 7.6147 7.6147 7.6263 7.6264 7.6405 7.6405 7.7422 7.7422 7.8423 7.9196 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 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2137 ( 42245 PWs) bands (ev): -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -21.9601 -21.9601 -21.9600 -21.9600 -21.9600 -21.9599 -21.9599 -21.9598 -21.7844 -21.7844 -21.7844 -21.7844 -21.7843 -21.7843 -21.7842 -21.7842 -21.7776 -21.7776 -21.7776 -21.7775 -21.7774 -21.7774 -21.7773 -21.7773 -13.7048 -13.7048 -13.6459 -13.6459 -13.5300 -13.5300 -13.5079 -13.5079 -13.2412 -13.2412 -13.2176 -13.2176 -13.1187 -13.1186 -13.1034 -13.1034 -13.0015 -13.0014 -12.9591 -12.9588 -12.9555 -12.9555 -12.9179 -12.9178 -12.8862 -12.8860 -12.8772 -12.8771 -12.8538 -12.8538 -12.8400 -12.8400 -4.2610 -4.2605 -4.1943 -4.1939 -4.1707 -4.1702 -4.0692 -4.0687 -2.8111 -2.8099 -2.7399 -2.7358 -2.6409 -2.6320 -2.6189 -2.6007 -2.5767 -2.5727 -2.5018 -2.4955 -2.4640 -2.4503 -2.4463 -2.4384 -2.3486 -2.3415 -2.3044 -2.3025 -2.1838 -2.1823 -2.0001 -1.9932 -1.6733 -1.6708 -1.6415 -1.6303 -1.5988 -1.5939 -1.5760 -1.5655 -1.4201 -1.4063 -1.3494 -1.3455 -1.3170 -1.3139 -1.2995 -1.2908 -1.2782 -1.2566 -1.2215 -1.2050 -1.0616 -1.0588 -0.9744 -0.9703 -0.9291 -0.9146 -0.9089 -0.9008 -0.8833 -0.8642 -0.8362 -0.8098 -0.8081 -0.8038 -0.7912 -0.7767 -0.7619 -0.7411 -0.7339 -0.7235 -0.6999 -0.6944 -0.6142 -0.6063 -0.5502 -0.5403 -0.5182 -0.5122 -0.4885 -0.4777 -0.4739 -0.4527 -0.3724 -0.3626 -0.3551 -0.3483 -0.2986 -0.2965 -0.2426 -0.2369 -0.2248 -0.2239 -0.1569 -0.1545 4.9175 4.9185 5.5672 5.5690 5.9842 5.9854 6.0376 6.0386 6.5747 6.5754 6.7824 6.7829 6.9534 6.9601 7.0474 7.0563 7.1642 7.1660 7.2985 7.2995 7.5450 7.5455 7.5480 7.5487 7.6685 7.6702 7.7421 7.7437 7.7605 7.7611 7.8370 7.8376 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2231-0.0000 ( 42177 PWs) bands (ev): -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -21.9601 -21.9601 -21.9600 -21.9600 -21.9599 -21.9599 -21.9598 -21.9598 -21.7845 -21.7845 -21.7844 -21.7844 -21.7843 -21.7842 -21.7842 -21.7842 -21.7776 -21.7775 -21.7775 -21.7775 -21.7774 -21.7774 -21.7773 -21.7773 -13.6937 -13.6936 -13.6058 -13.6058 -13.5832 -13.5832 -13.5301 -13.5301 -13.2181 -13.2181 -13.1617 -13.1617 -13.1602 -13.1602 -13.1169 -13.1169 -13.0136 -13.0135 -12.9828 -12.9828 -12.9138 -12.9137 -12.9123 -12.9120 -12.8912 -12.8911 -12.8811 -12.8810 -12.8552 -12.8550 -12.8407 -12.8406 -4.2764 -4.2754 -4.2571 -4.2560 -4.1114 -4.1111 -4.0479 -4.0476 -2.7981 -2.7973 -2.6854 -2.6765 -2.6665 -2.6663 -2.5847 -2.5819 -2.5659 -2.5500 -2.5260 -2.5209 -2.5104 -2.4884 -2.4106 -2.4048 -2.3842 -2.3812 -2.3573 -2.3512 -2.2165 -2.2142 -2.0596 -2.0532 -1.6133 -1.6070 -1.5893 -1.5893 -1.5811 -1.5809 -1.5576 -1.5539 -1.4460 -1.4416 -1.3668 -1.3640 -1.2937 -1.2883 -1.2530 -1.2472 -1.1610 -1.1571 -1.1267 -1.1020 -1.0596 -1.0529 -1.0210 -1.0153 -0.9349 -0.9322 -0.9291 -0.9031 -0.8976 -0.8819 -0.8754 -0.8722 -0.8289 -0.8213 -0.7849 -0.7781 -0.7448 -0.7414 -0.7082 -0.6908 -0.6828 -0.6749 -0.6525 -0.6493 -0.6338 -0.6198 -0.6029 -0.6014 -0.5239 -0.5237 -0.4712 -0.4668 -0.4425 -0.4253 -0.4030 -0.3942 -0.2193 -0.2152 -0.1974 -0.1879 -0.1599 -0.1577 -0.1313 -0.1311 4.9455 4.9464 5.6316 5.6337 5.9910 5.9912 6.0236 6.0240 6.5206 6.5217 6.6768 6.6795 7.0846 7.0908 7.1429 7.1451 7.2203 7.2205 7.3777 7.3803 7.3889 7.3894 7.4625 7.4650 7.6381 7.6389 7.6610 7.6657 7.6983 7.6992 7.8197 7.8221 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2231 0.2137 ( 42180 PWs) bands (ev): -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -21.9600 -21.9600 -21.9600 -21.9600 -21.9599 -21.9599 -21.9599 -21.9598 -21.7844 -21.7844 -21.7844 -21.7844 -21.7843 -21.7843 -21.7842 -21.7842 -21.7776 -21.7775 -21.7775 -21.7775 -21.7774 -21.7774 -21.7773 -21.7773 -13.6716 -13.6716 -13.6248 -13.6248 -13.5755 -13.5755 -13.5458 -13.5458 -13.2159 -13.2159 -13.1985 -13.1985 -13.1301 -13.1301 -13.1170 -13.1169 -12.9878 -12.9876 -12.9656 -12.9654 -12.9440 -12.9438 -12.9243 -12.9242 -12.8840 -12.8839 -12.8783 -12.8783 -12.8522 -12.8521 -12.8448 -12.8447 -4.2413 -4.2405 -4.2105 -4.2098 -4.1583 -4.1578 -4.1055 -4.1050 -2.7572 -2.7558 -2.6981 -2.6943 -2.6492 -2.6456 -2.6012 -2.5986 -2.5790 -2.5683 -2.5419 -2.5345 -2.5150 -2.5002 -2.4621 -2.4517 -2.3681 -2.3663 -2.3559 -2.3530 -2.1510 -2.1448 -2.0810 -2.0749 -1.6165 -1.6057 -1.5712 -1.5665 -1.5392 -1.5246 -1.5076 -1.4906 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0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 42206 PWs) bands (ev): -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -21.9601 -21.9601 -21.9601 -21.9600 -21.9599 -21.9599 -21.9598 -21.9598 -21.7845 -21.7845 -21.7845 -21.7845 -21.7842 -21.7842 -21.7842 -21.7842 -21.7777 -21.7776 -21.7776 -21.7775 -21.7774 -21.7774 -21.7773 -21.7773 -13.6828 -13.6828 -13.6171 -13.6171 -13.5240 -13.5240 -13.5002 -13.5002 -13.2317 -13.2316 -13.2037 -13.2037 -13.1159 -13.1158 -13.1030 -13.1029 -13.0192 -13.0191 -12.9897 -12.9897 -12.9272 -12.9272 -12.9256 -12.9256 -12.9195 -12.9193 -12.8975 -12.8974 -12.8692 -12.8691 -12.8544 -12.8544 -4.3102 -4.3100 -4.2976 -4.2973 -4.1107 -4.1104 -4.0452 -4.0450 -2.7053 -2.6982 -2.6512 -2.6431 -2.6096 -2.5978 -2.5908 -2.5845 -2.4904 -2.4780 -2.4743 -2.4739 -2.3998 -2.3928 -2.2578 -2.2494 -2.2456 -2.2433 -2.1622 -2.1480 -2.1127 -2.1113 -1.9913 -1.9848 -1.8228 -1.8178 -1.8114 -1.7966 -1.6138 -1.6036 -1.5780 -1.5684 -1.5393 -1.5356 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0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2137 ( 42160 PWs) bands (ev): -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -21.9601 -21.9601 -21.9600 -21.9600 -21.9599 -21.9599 -21.9599 -21.9598 -21.7844 -21.7844 -21.7844 -21.7844 -21.7843 -21.7843 -21.7843 -21.7842 -21.7776 -21.7776 -21.7776 -21.7775 -21.7773 -21.7773 -21.7773 -21.7773 -13.6666 -13.6666 -13.6337 -13.6336 -13.5177 -13.5177 -13.5061 -13.5061 -13.2247 -13.2247 -13.2100 -13.2100 -13.1253 -13.1253 -13.1106 -13.1105 -13.0006 -13.0005 -12.9844 -12.9843 -12.9494 -12.9492 -12.9345 -12.9345 -12.9014 -12.9012 -12.8874 -12.8873 -12.8696 -12.8695 -12.8583 -12.8583 -4.2735 -4.2731 -4.2537 -4.2534 -4.1554 -4.1549 -4.1094 -4.1090 -2.6973 -2.6903 -2.6735 -2.6696 -2.5799 -2.5751 -2.5417 -2.5365 -2.5270 -2.5122 -2.4914 -2.4701 -2.3317 -2.3241 -2.3138 -2.3035 -2.2483 -2.2414 -2.1810 -2.1762 -2.1289 -2.1228 -2.0388 -2.0325 -1.7921 -1.7867 -1.7750 -1.7563 -1.6110 -1.5933 -1.5714 -1.5601 -1.5192 -1.5018 -1.4859 -1.4718 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0.0000 k = 0.3333 0.2231-0.0000 ( 42207 PWs) bands (ev): -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -21.9601 -21.9601 -21.9601 -21.9600 -21.9599 -21.9599 -21.9599 -21.9598 -21.7845 -21.7845 -21.7845 -21.7845 -21.7842 -21.7842 -21.7842 -21.7842 -21.7776 -21.7775 -21.7775 -21.7775 -21.7774 -21.7774 -21.7774 -21.7773 -13.6500 -13.6500 -13.5922 -13.5922 -13.5720 -13.5720 -13.5339 -13.5339 -13.2080 -13.2080 -13.1877 -13.1876 -13.1282 -13.1281 -13.1149 -13.1148 -13.0118 -13.0118 -12.9965 -12.9965 -12.9298 -12.9297 -12.9247 -12.9246 -12.9064 -12.9062 -12.8893 -12.8892 -12.8731 -12.8729 -12.8617 -12.8615 -4.2923 -4.2916 -4.2876 -4.2872 -4.1199 -4.1195 -4.0825 -4.0823 -2.6929 -2.6882 -2.6383 -2.6300 -2.6179 -2.5995 -2.5892 -2.5767 -2.5025 -2.4918 -2.4558 -2.4389 -2.3850 -2.3734 -2.3172 -2.3095 -2.2415 -2.2312 -2.2082 -2.2045 -2.1697 -2.1548 -2.1189 -2.1053 -1.7187 -1.7108 -1.7002 -1.6904 -1.5770 -1.5492 -1.5257 -1.5228 -1.5135 -1.5014 -1.4912 -1.4626 -1.4011 -1.3864 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2231 0.2137 ( 42195 PWs) bands (ev): -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -49.9325 -21.9601 -21.9601 -21.9600 -21.9600 -21.9599 -21.9599 -21.9599 -21.9599 -21.7844 -21.7844 -21.7844 -21.7844 -21.7843 -21.7843 -21.7843 -21.7843 -21.7776 -21.7775 -21.7775 -21.7775 -21.7774 -21.7774 -21.7774 -21.7774 -13.6361 -13.6361 -13.6080 -13.6080 -13.5603 -13.5603 -13.5423 -13.5423 -13.2030 -13.2029 -13.1906 -13.1906 -13.1403 -13.1403 -13.1287 -13.1287 -12.9883 -12.9882 -12.9784 -12.9784 -12.9483 -12.9482 -12.9400 -12.9399 -12.8945 -12.8944 -12.8847 -12.8846 -12.8721 -12.8721 -12.8641 -12.8639 -4.2571 -4.2565 -4.2458 -4.2453 -4.1655 -4.1649 -4.1381 -4.1375 -2.6803 -2.6762 -2.6481 -2.6452 -2.5967 -2.5930 -2.5823 -2.5792 -2.4976 -2.4866 -2.4777 -2.4686 -2.3716 -2.3659 -2.3516 -2.3451 -2.2191 -2.2157 -2.1900 -2.1838 -2.1463 -2.1360 -2.0949 -2.0906 -1.7135 -1.7056 -1.7003 -1.6938 -1.5884 -1.5793 -1.5597 -1.5472 -1.5107 -1.5097 -1.4689 -1.4529 -1.4228 -1.4141 -1.3789 -1.3681 -1.2474 -1.2381 -1.2144 -1.2051 -1.1540 -1.1486 -1.1378 -1.1281 -1.0883 -1.0774 -1.0624 -1.0459 -0.9538 -0.9361 -0.9203 -0.9103 -0.8311 -0.8184 -0.7775 -0.7673 -0.7187 -0.7132 -0.6926 -0.6829 -0.5593 -0.5497 -0.5380 -0.5286 -0.5149 -0.5065 -0.4853 -0.4665 -0.4491 -0.4328 -0.4280 -0.4140 -0.3781 -0.3681 -0.3481 -0.3375 -0.2553 -0.2501 -0.2317 -0.2234 -0.2145 -0.2051 -0.1901 -0.1871 5.6792 5.6807 5.8488 5.8501 5.9658 5.9670 5.9916 5.9933 6.4692 6.4711 6.5685 6.5700 6.8675 6.8692 6.9152 6.9168 7.1303 7.1330 7.1923 7.1935 7.2942 7.2946 7.3778 7.3788 7.4322 7.4341 7.5390 7.5412 7.6784 7.6813 7.7577 7.7603 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.7085 ev ! total energy = -966.01620147 Ry Harris-Foulkes estimate = -966.01620147 Ry estimated scf accuracy < 7.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -486.80656819 Ry hartree contribution = 294.99570999 Ry xc contribution = -243.18583552 Ry ewald contribution = -531.01950774 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file NaAlCl4.save init_run : 14.04s CPU 10.34s WALL ( 1 calls) electrons : 397.17s CPU 303.35s WALL ( 1 calls) Called by init_run: wfcinit : 10.50s CPU 7.93s WALL ( 1 calls) potinit : 0.41s CPU 0.36s WALL ( 1 calls) Called by electrons: c_bands : 289.72s CPU 244.71s WALL ( 10 calls) sum_band : 93.81s CPU 50.06s WALL ( 10 calls) v_of_rho : 0.51s CPU 0.26s WALL ( 10 calls) v_h : 0.04s CPU 0.02s WALL ( 10 calls) v_xc : 0.47s CPU 0.24s WALL ( 10 calls) newd : 13.60s CPU 8.51s WALL ( 10 calls) mix_rho : 0.45s CPU 0.25s WALL ( 10 calls) Called by c_bands: init_us_2 : 3.10s CPU 1.64s WALL ( 168 calls) cegterg : 250.97s CPU 224.53s WALL ( 80 calls) Called by sum_band: sum_band:bec : 6.93s CPU 3.49s WALL ( 80 calls) addusdens : 9.36s CPU 6.39s WALL ( 10 calls) Called by *egterg: h_psi : 156.22s CPU 128.07s WALL ( 394 calls) s_psi : 27.13s CPU 27.02s WALL ( 394 calls) g_psi : 0.56s CPU 0.61s WALL ( 306 calls) cdiaghg : 26.68s CPU 27.17s WALL ( 378 calls) cegterg:over : 16.08s CPU 16.00s WALL ( 306 calls) cegterg:upda : 14.60s CPU 15.31s WALL ( 306 calls) cegterg:last : 5.13s CPU 5.14s WALL ( 80 calls) cdiaghg:chol : 1.74s CPU 1.85s WALL ( 378 calls) cdiaghg:inve : 1.32s CPU 1.34s WALL ( 378 calls) cdiaghg:para : 2.52s CPU 2.56s WALL ( 756 calls) Called by h_psi: h_psi:vloc : 105.08s CPU 77.05s WALL ( 394 calls) h_psi:vnl : 49.77s CPU 49.79s WALL ( 394 calls) add_vuspsi : 24.72s CPU 24.78s WALL ( 394 calls) General routines calbec : 51.62s CPU 38.50s WALL ( 474 calls) fft : 1.34s CPU 0.75s WALL ( 304 calls) ffts : 0.26s CPU 0.14s WALL ( 80 calls) fftw : 139.71s CPU 92.28s WALL ( 198752 calls) interpolate : 0.61s CPU 0.32s WALL ( 80 calls) Parallel routines fft_scatter : 40.40s CPU 32.89s WALL ( 199136 calls) PWSCF : 7m 1.74s CPU 5m37.84s WALL This run was terminated on: 20:27:12 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=