Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:24:38 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 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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 166 137 36 10288 7687 1085 Max 167 138 37 10292 7718 1093 Sum 5983 4947 1329 370467 277405 39243 bravais-lattice index = 14 lattice parameter (alat) = 17.5346 a.u. unit-cell volume = 3744.3336 (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 = 325.0000 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)= 17.534578 celldm(2)= 0.753829 celldm(3)= 0.987078 celldm(4)= 0.358857 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 0.753829 0.000000 ) a(3) = ( 0.000000 0.354220 0.921332 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.326562 -0.510016 ) b(3) = ( 0.000000 0.000000 1.085386 ) 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c 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 1059 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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) B 3.00 10.81100 B( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] 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 ) ( 0.1771098 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4606658 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.1771098 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4606658 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3617952), wk = 0.0555556 k( 3) = ( 0.0000000 0.3316404 -0.1275041), wk = 0.0555556 k( 4) = ( 0.0000000 0.3316404 0.2342911), wk = 0.0555556 k( 5) = ( 0.0000000 0.3316404 -0.4892993), wk = 0.0555556 k( 6) = ( 0.0000000 -0.6632808 0.2550082), wk = 0.0277778 k( 7) = ( 0.0000000 -0.6632808 0.6168034), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.3617952), wk = 0.1111111 k( 10) = ( 0.3333333 0.3316404 -0.1275041), wk = 0.1111111 k( 11) = ( 0.3333333 0.3316404 0.2342911), wk = 0.1111111 k( 12) = ( 0.3333333 0.3316404 -0.4892993), wk = 0.1111111 k( 13) = ( 0.3333333 -0.6632808 0.2550082), wk = 0.0555556 k( 14) = ( 0.3333333 -0.6632808 0.6168034), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.1111111 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.1111111 Dense grid: 370467 G-vectors FFT dimensions: ( 108, 75, 100) Smooth grid: 277405 G-vectors FFT dimensions: ( 96, 72, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.67 Mb ( 1934, 192) NL pseudopotentials 7.32 Mb ( 967, 496) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.08 Mb ( 10292) G-vector shells 0.08 Mb ( 10084) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 22.66 Mb ( 1934, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 2.91 Mb ( 496, 2, 192) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 159.92210, renormalised to 160.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 15.1 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 53.8 secs total energy = -1305.32308149 Ry Harris-Foulkes estimate = -1306.71911702 Ry estimated scf accuracy < 1.99345230 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 4.8 total cpu time spent up to now is 94.2 secs total energy = -1305.62337518 Ry Harris-Foulkes estimate = -1306.59922044 Ry estimated scf accuracy < 1.99472081 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 2.1 total cpu time spent up to now is 126.9 secs total energy = -1306.07091459 Ry Harris-Foulkes estimate = -1306.14262415 Ry estimated scf accuracy < 0.16874925 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 3.7 total cpu time spent up to now is 161.7 secs total energy = -1306.10612446 Ry Harris-Foulkes estimate = -1306.10701318 Ry estimated scf accuracy < 0.00569719 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-06, avg # of iterations = 8.9 total cpu time spent up to now is 209.0 secs total energy = -1306.10689757 Ry Harris-Foulkes estimate = -1306.10731523 Ry estimated scf accuracy < 0.00083434 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-07, avg # of iterations = 3.6 total cpu time spent up to now is 243.5 secs total energy = -1306.10711220 Ry Harris-Foulkes estimate = -1306.10732729 Ry estimated scf accuracy < 0.00052892 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-07, avg # of iterations = 2.0 total cpu time spent up to now is 274.7 secs total energy = -1306.10721511 Ry Harris-Foulkes estimate = -1306.10721309 Ry estimated scf accuracy < 0.00000330 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-09, avg # of iterations = 3.1 total cpu time spent up to now is 321.7 secs total energy = -1306.10721809 Ry Harris-Foulkes estimate = -1306.10721800 Ry estimated scf accuracy < 0.00000040 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-10, avg # of iterations = 2.4 total cpu time spent up to now is 353.6 secs total energy = -1306.10721822 Ry Harris-Foulkes estimate = -1306.10721818 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-11, avg # of iterations = 3.0 total cpu time spent up to now is 387.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 34683 PWs) bands (ev): -49.0455 -49.0455 -49.0455 -49.0455 -49.0449 -49.0449 -49.0448 -49.0448 -48.9758 -48.9758 -48.9758 -48.9758 -48.9754 -48.9754 -48.9754 -48.9754 -48.5734 -48.5734 -48.5734 -48.5734 -48.5734 -48.5734 -48.5734 -48.5734 -21.0931 -21.0931 -21.0930 -21.0930 -21.0886 -21.0886 -21.0885 -21.0885 -21.0240 -21.0240 -21.0237 -21.0237 -21.0209 -21.0209 -21.0207 -21.0207 -20.9243 -20.9243 -20.9241 -20.9241 -20.9205 -20.9205 -20.9203 -20.9203 -20.9008 -20.9008 -20.9007 -20.9007 -20.8948 -20.8948 -20.8946 -20.8946 -20.8527 -20.8527 -20.8524 -20.8524 -20.8497 -20.8497 -20.8496 -20.8496 -20.8366 -20.8366 -20.8361 -20.8361 -20.8329 -20.8329 -20.8327 -20.8327 -20.6310 -20.6310 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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 = 0.0000 0.0000 0.3618 ( 34700 PWs) bands (ev): -49.0455 -49.0455 -49.0455 -49.0455 -49.0449 -49.0449 -49.0448 -49.0448 -48.9758 -48.9758 -48.9758 -48.9758 -48.9754 -48.9754 -48.9754 -48.9754 -48.5734 -48.5734 -48.5734 -48.5734 -48.5734 -48.5734 -48.5734 -48.5734 -21.0931 -21.0931 -21.0930 -21.0930 -21.0886 -21.0886 -21.0885 -21.0885 -21.0239 -21.0239 -21.0237 -21.0237 -21.0209 -21.0209 -21.0208 -21.0208 -20.9242 -20.9242 -20.9241 -20.9241 -20.9204 -20.9204 -20.9203 -20.9203 -20.9008 -20.9008 -20.9007 -20.9007 -20.8947 -20.8947 -20.8946 -20.8946 -20.8527 -20.8527 -20.8525 -20.8525 -20.8497 -20.8497 -20.8496 -20.8496 -20.8364 -20.8364 -20.8362 -20.8362 -20.8329 -20.8329 -20.8328 -20.8328 -20.6309 -20.6309 -20.6307 -20.6307 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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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.3316-0.1275 ( 34685 PWs) bands (ev): -49.0454 -49.0454 -49.0454 -49.0454 -49.0449 -49.0449 -49.0449 -49.0449 -48.9758 -48.9758 -48.9758 -48.9758 -48.9755 -48.9755 -48.9754 -48.9754 -48.5735 -48.5735 -48.5734 -48.5734 -48.5734 -48.5734 -48.5734 -48.5734 -21.0924 -21.0924 -21.0923 -21.0923 -21.0892 -21.0892 -21.0892 -21.0892 -21.0237 -21.0237 -21.0235 -21.0235 -21.0211 -21.0211 -21.0210 -21.0210 -20.9237 -20.9237 -20.9234 -20.9234 -20.9209 -20.9209 -20.9207 -20.9207 -20.9002 -20.9002 -20.9001 -20.9001 -20.8956 -20.8956 -20.8955 -20.8955 -20.8523 -20.8523 -20.8521 -20.8521 -20.8502 -20.8502 -20.8499 -20.8499 -20.8364 -20.8364 -20.8360 -20.8360 -20.8331 -20.8331 -20.8328 -20.8328 -20.6309 -20.6309 -20.6307 -20.6307 -20.6304 -20.6304 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.3618 ( 34672 PWs) bands (ev): -49.0455 -49.0455 -49.0454 -49.0454 -49.0449 -49.0449 -49.0448 -49.0448 -48.9758 -48.9758 -48.9758 -48.9758 -48.9754 -48.9754 -48.9754 -48.9754 -48.5734 -48.5734 -48.5734 -48.5734 -48.5734 -48.5734 -48.5734 -48.5734 -21.0931 -21.0931 -21.0931 -21.0931 -21.0885 -21.0885 -21.0885 -21.0885 -21.0238 -21.0238 -21.0238 -21.0238 -21.0209 -21.0209 -21.0208 -21.0208 -20.9242 -20.9242 -20.9242 -20.9242 -20.9204 -20.9204 -20.9203 -20.9203 -20.9008 -20.9008 -20.9007 -20.9007 -20.8947 -20.8947 -20.8946 -20.8946 -20.8526 -20.8526 -20.8525 -20.8525 -20.8497 -20.8497 -20.8496 -20.8496 -20.8364 -20.8364 -20.8362 -20.8362 -20.8330 -20.8330 -20.8328 -20.8328 -20.6308 -20.6308 -20.6306 -20.6306 -20.6305 -20.6305 -20.6303 -20.6303 -20.4579 -20.4579 -20.4578 -20.4578 -20.4573 -20.4573 -20.4571 -20.4571 -20.4473 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3316-0.1275 ( 34681 PWs) bands (ev): -49.0454 -49.0454 -49.0454 -49.0454 -49.0449 -49.0449 -49.0449 -49.0449 -48.9758 -48.9758 -48.9758 -48.9758 -48.9755 -48.9755 -48.9754 -48.9754 -48.5735 -48.5735 -48.5734 -48.5734 -48.5734 -48.5734 -48.5734 -48.5734 -21.0924 -21.0924 -21.0924 -21.0924 -21.0892 -21.0892 -21.0892 -21.0892 -21.0236 -21.0236 -21.0235 -21.0235 -21.0211 -21.0211 -21.0210 -21.0210 -20.9236 -20.9236 -20.9235 -20.9235 -20.9209 -20.9209 -20.9208 -20.9208 -20.9002 -20.9002 -20.9002 -20.9002 -20.8955 -20.8955 -20.8955 -20.8955 -20.8523 -20.8523 -20.8521 -20.8521 -20.8501 -20.8501 -20.8500 -20.8500 -20.8363 -20.8363 -20.8361 -20.8361 -20.8330 -20.8330 -20.8328 -20.8328 -20.6309 -20.6309 -20.6308 -20.6308 -20.6304 -20.6304 -20.6302 -20.6302 -20.4582 -20.4582 -20.4582 -20.4582 -20.4569 -20.4569 -20.4568 -20.4568 -20.4474 -20.4474 -20.4472 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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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3316 0.2343 ( 34661 PWs) bands (ev): -49.0454 -49.0454 -49.0454 -49.0454 -49.0449 -49.0449 -49.0449 -49.0449 -48.9758 -48.9758 -48.9758 -48.9758 -48.9755 -48.9755 -48.9754 -48.9754 -48.5734 -48.5734 -48.5734 -48.5734 -48.5734 -48.5734 -48.5734 -48.5734 -21.0924 -21.0924 -21.0924 -21.0924 -21.0892 -21.0892 -21.0891 -21.0891 -21.0237 -21.0237 -21.0235 -21.0235 -21.0211 -21.0211 -21.0210 -21.0210 -20.9236 -20.9236 -20.9235 -20.9235 -20.9208 -20.9208 -20.9207 -20.9207 -20.9002 -20.9002 -20.9001 -20.9001 -20.8956 -20.8956 -20.8954 -20.8954 -20.8523 -20.8523 -20.8521 -20.8521 -20.8501 -20.8501 -20.8500 -20.8500 -20.8363 -20.8363 -20.8362 -20.8362 -20.8329 -20.8329 -20.8328 -20.8328 -20.6308 -20.6308 -20.6306 -20.6306 -20.6305 -20.6305 -20.6303 -20.6303 -20.4579 -20.4579 -20.4578 -20.4578 -20.4573 -20.4573 -20.4571 -20.4571 -20.4473 -20.4473 -20.4471 -20.4471 -20.4470 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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 0.0000 k = 0.3333 0.3316-0.4893 ( 34698 PWs) bands (ev): -49.0454 -49.0454 -49.0454 -49.0454 -49.0449 -49.0449 -49.0449 -49.0449 -48.9758 -48.9758 -48.9758 -48.9758 -48.9755 -48.9755 -48.9754 -48.9754 -48.5734 -48.5734 -48.5734 -48.5734 -48.5734 -48.5734 -48.5734 -48.5734 -21.0924 -21.0924 -21.0924 -21.0924 -21.0892 -21.0892 -21.0892 -21.0892 -21.0236 -21.0236 -21.0235 -21.0235 -21.0212 -21.0212 -21.0210 -21.0210 -20.9236 -20.9236 -20.9235 -20.9235 -20.9208 -20.9208 -20.9208 -20.9208 -20.9002 -20.9002 -20.9001 -20.9001 -20.8955 -20.8955 -20.8955 -20.8955 -20.8523 -20.8523 -20.8522 -20.8522 -20.8502 -20.8502 -20.8499 -20.8499 -20.8362 -20.8362 -20.8362 -20.8362 -20.8331 -20.8331 -20.8329 -20.8329 -20.6308 -20.6308 -20.6306 -20.6306 -20.6305 -20.6305 -20.6303 -20.6303 -20.4579 -20.4579 -20.4578 -20.4578 -20.4573 -20.4573 -20.4571 -20.4571 -20.4474 -20.4474 -20.4471 -20.4471 -20.4471 -20.4471 -20.4469 -20.4469 -7.7247 -7.7247 -7.7080 -7.7080 -7.6703 -7.6703 -7.6454 -7.6454 -6.6536 -6.6536 -6.6423 -6.6423 -6.5702 -6.5702 -6.5504 -6.5504 -1.6474 -1.6474 -1.6152 -1.6152 -1.5033 -1.5033 -1.4193 -1.4193 -0.2640 -0.2640 -0.2196 -0.2196 -0.0728 -0.0728 0.0604 0.0604 0.3152 0.3152 0.3279 0.3279 0.4379 0.4379 0.5054 0.5054 0.6253 0.6253 0.6919 0.6919 0.7500 0.7500 0.8305 0.8305 1.6226 1.6226 1.7530 1.7530 1.8962 1.8962 1.9216 1.9216 2.1805 2.1805 2.2675 2.2675 2.3660 2.3660 2.4618 2.4618 4.9876 4.9876 5.0395 5.0395 5.2001 5.2001 5.3212 5.3212 5.4992 5.4992 5.5946 5.5946 5.6953 5.6953 5.8191 5.8191 6.1969 6.1969 6.2648 6.2648 6.4641 6.4641 6.6278 6.6278 6.8357 6.8357 7.1115 7.1115 7.1341 7.1341 7.4706 7.4706 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 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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 k = 0.3333-0.6633 0.2550 ( 34716 PWs) bands (ev): -49.0452 -49.0452 -49.0452 -49.0452 -49.0451 -49.0451 -49.0451 -49.0451 -48.9758 -48.9758 -48.9758 -48.9758 -48.9755 -48.9755 -48.9755 -48.9755 -48.5735 -48.5735 -48.5735 -48.5735 -48.5734 -48.5734 -48.5734 -48.5734 -21.0909 -21.0909 -21.0909 -21.0909 -21.0907 -21.0907 -21.0906 -21.0906 -21.0233 -21.0233 -21.0232 -21.0232 -21.0215 -21.0215 -21.0213 -21.0213 -20.9224 -20.9224 -20.9223 -20.9223 -20.9218 -20.9218 -20.9218 -20.9218 -20.8993 -20.8993 -20.8992 -20.8992 -20.8968 -20.8968 -20.8967 -20.8967 -20.8518 -20.8518 -20.8517 -20.8517 -20.8507 -20.8507 -20.8505 -20.8505 -20.8361 -20.8361 -20.8360 -20.8360 -20.8331 -20.8331 -20.8329 -20.8329 -20.6309 -20.6309 -20.6308 -20.6308 -20.6304 -20.6304 -20.6302 -20.6302 -20.4582 -20.4582 -20.4582 -20.4582 -20.4569 -20.4569 -20.4568 -20.4568 -20.4474 -20.4474 -20.4472 -20.4472 -20.4470 -20.4470 -20.4469 -20.4469 -7.7073 -7.7073 -7.7037 -7.7037 -7.6522 -7.6522 -7.6289 -7.6289 -6.6990 -6.6990 -6.6700 -6.6700 -6.5737 -6.5737 -6.5605 -6.5605 -1.5833 -1.5833 -1.5554 -1.5554 -1.4405 -1.4405 -1.3528 -1.3528 -0.3772 -0.3772 -0.3616 -0.3616 -0.3030 -0.3030 -0.1923 -0.1923 0.2504 0.2504 0.3602 0.3602 0.5056 0.5056 0.5777 0.5777 0.7116 0.7116 0.7322 0.7322 0.7781 0.7781 0.8040 0.8040 1.4691 1.4691 1.7407 1.7407 2.0832 2.0832 2.1682 2.1682 2.3932 2.3932 2.4283 2.4283 2.5501 2.5501 2.7055 2.7055 4.9423 4.9423 5.0169 5.0169 5.1617 5.1617 5.1788 5.1788 5.4037 5.4037 5.4128 5.4128 5.5455 5.5455 5.7151 5.7151 5.7283 5.7283 6.0642 6.0642 6.4427 6.4427 6.6568 6.6568 6.8529 6.8529 6.8763 6.8763 7.1514 7.1514 7.2054 7.2054 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 k = 0.3333-0.6633 0.6168 ( 34678 PWs) bands (ev): -49.0452 -49.0452 -49.0452 -49.0452 -49.0451 -49.0451 -49.0451 -49.0451 -48.9758 -48.9758 -48.9758 -48.9758 -48.9755 -48.9755 -48.9755 -48.9755 -48.5734 -48.5734 -48.5734 -48.5734 -48.5734 -48.5734 -48.5734 -48.5734 -21.0909 -21.0909 -21.0908 -21.0908 -21.0907 -21.0907 -21.0906 -21.0906 -21.0233 -21.0233 -21.0232 -21.0232 -21.0214 -21.0214 -21.0213 -21.0213 -20.9224 -20.9224 -20.9223 -20.9223 -20.9218 -20.9218 -20.9217 -20.9217 -20.8993 -20.8993 -20.8992 -20.8992 -20.8968 -20.8968 -20.8967 -20.8967 -20.8518 -20.8518 -20.8516 -20.8516 -20.8507 -20.8507 -20.8506 -20.8506 -20.8362 -20.8362 -20.8361 -20.8361 -20.8330 -20.8330 -20.8329 -20.8329 -20.6308 -20.6308 -20.6306 -20.6306 -20.6306 -20.6306 -20.6303 -20.6303 -20.4579 -20.4579 -20.4578 -20.4578 -20.4573 -20.4573 -20.4571 -20.4571 -20.4473 -20.4473 -20.4471 -20.4471 -20.4471 -20.4471 -20.4469 -20.4469 -7.7051 -7.7051 -7.6864 -7.6864 -7.6623 -7.6623 -7.6393 -7.6393 -6.6715 -6.6715 -6.6551 -6.6551 -6.5920 -6.5920 -6.5872 -6.5872 -1.5537 -1.5537 -1.5136 -1.5136 -1.4832 -1.4832 -1.4145 -1.4145 -0.3296 -0.3296 -0.2440 -0.2440 -0.1918 -0.1918 -0.1140 -0.1140 0.1359 0.1359 0.3274 0.3274 0.4644 0.4644 0.5360 0.5360 0.5852 0.5852 0.6189 0.6189 0.7757 0.7757 0.8294 0.8294 1.6909 1.6909 1.7976 1.7976 2.1061 2.1061 2.1714 2.1714 2.2557 2.2557 2.4407 2.4407 2.4693 2.4693 2.5036 2.5036 4.9492 4.9492 5.0158 5.0158 5.1492 5.1492 5.1873 5.1873 5.2927 5.2927 5.3199 5.3199 5.7136 5.7136 5.7899 5.7899 6.0585 6.0585 6.2799 6.2799 6.5300 6.5300 6.7092 6.7092 6.7670 6.7670 6.9548 6.9548 7.2885 7.2885 7.4708 7.4709 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 3.9624 ev ! total energy = -1306.10721823 Ry Harris-Foulkes estimate = -1306.10721824 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1039.86394476 Ry hartree contribution = 557.47220115 Ry xc contribution = -224.02459659 Ry ewald contribution = -599.69087804 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Na3BP2.save init_run : 18.49s CPU 13.46s WALL ( 1 calls) electrons : 492.67s CPU 371.99s WALL ( 1 calls) Called by init_run: wfcinit : 15.43s CPU 11.09s WALL ( 1 calls) potinit : 0.54s CPU 0.50s WALL ( 1 calls) Called by electrons: c_bands : 381.70s CPU 313.29s WALL ( 10 calls) sum_band : 102.28s CPU 53.49s WALL ( 10 calls) v_of_rho : 0.42s CPU 0.21s WALL ( 11 calls) v_h : 0.03s CPU 0.02s WALL ( 11 calls) v_xc : 0.39s CPU 0.20s WALL ( 11 calls) newd : 8.17s CPU 4.92s WALL ( 11 calls) mix_rho : 0.41s CPU 0.22s WALL ( 10 calls) Called by c_bands: init_us_2 : 2.97s CPU 1.58s WALL ( 294 calls) cegterg : 351.00s CPU 297.26s WALL ( 140 calls) Called by sum_band: sum_band:bec : 5.87s CPU 2.96s WALL ( 140 calls) addusdens : 4.98s CPU 3.35s WALL ( 10 calls) Called by *egterg: h_psi : 224.20s CPU 171.83s WALL ( 692 calls) s_psi : 24.72s CPU 24.52s WALL ( 692 calls) g_psi : 0.79s CPU 0.80s WALL ( 538 calls) cdiaghg : 44.45s CPU 44.97s WALL ( 678 calls) cegterg:over : 21.72s CPU 21.69s WALL ( 538 calls) cegterg:upda : 19.67s CPU 19.94s WALL ( 538 calls) cegterg:last : 7.18s CPU 7.21s WALL ( 140 calls) cdiaghg:chol : 2.84s CPU 2.98s WALL ( 678 calls) cdiaghg:inve : 2.23s CPU 2.22s WALL ( 678 calls) cdiaghg:para : 4.18s CPU 4.17s WALL ( 1356 calls) Called by h_psi: h_psi:vloc : 175.91s CPU 124.04s WALL ( 692 calls) h_psi:vnl : 45.77s CPU 45.88s WALL ( 692 calls) add_vuspsi : 22.84s CPU 22.96s WALL ( 692 calls) General routines calbec : 48.40s CPU 35.92s WALL ( 832 calls) fft : 1.38s CPU 0.73s WALL ( 325 calls) ffts : 0.21s CPU 0.13s WALL ( 84 calls) fftw : 220.08s CPU 143.37s WALL ( 343036 calls) interpolate : 0.50s CPU 0.25s WALL ( 84 calls) Parallel routines fft_scatter : 70.44s CPU 53.30s WALL ( 343445 calls) PWSCF : 8m44.92s CPU 6m47.20s WALL This run was terminated on: 0:31:25 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=