Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:56: 5 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 83 47 13 3307 1397 205 Max 85 48 14 3312 1416 208 Sum 6041 3409 949 238219 101493 14843 bravais-lattice index = 14 lattice parameter (alat) = 15.2879 a.u. unit-cell volume = 2407.0774 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 46.0000 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)= 15.287883 celldm(2)= 1.000000 celldm(3)= 0.673671 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 0.673671 ) 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 1.484404 ) 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 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) B 3.00 10.81100 B( 1.00) 16 Sym. Ops., with inversion, found (14 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 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3368356 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3368356 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3368356 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3368356 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3368356 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3368356 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3368356 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3368356 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 9 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 0.3711009), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7422018), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3711009), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.7422018), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3711009), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.7422018), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 238219 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 101493 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 360, 96) NL pseudopotentials 1.05 Mb ( 180, 384) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.03 Mb ( 3308) G-vector shells 0.01 Mb ( 1668) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.11 Mb ( 360, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 1.12 Mb ( 384, 2, 96) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 79.99769, renormalised to 80.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 46.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 11.2 secs total energy = -326.94181467 Ry Harris-Foulkes estimate = -328.23278697 Ry estimated scf accuracy < 1.73997856 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-03, avg # of iterations = 3.8 total cpu time spent up to now is 17.8 secs total energy = -327.32690706 Ry Harris-Foulkes estimate = -328.31874330 Ry estimated scf accuracy < 1.92913737 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-03, avg # of iterations = 2.0 total cpu time spent up to now is 23.1 secs total energy = -327.73907257 Ry Harris-Foulkes estimate = -327.74999245 Ry estimated scf accuracy < 0.02647351 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-05, avg # of iterations = 5.1 total cpu time spent up to now is 30.3 secs total energy = -327.74734456 Ry Harris-Foulkes estimate = -327.74742773 Ry estimated scf accuracy < 0.00145442 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-06, avg # of iterations = 9.0 total cpu time spent up to now is 39.1 secs total energy = -327.74761465 Ry Harris-Foulkes estimate = -327.74764217 Ry estimated scf accuracy < 0.00007566 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-08, avg # of iterations = 2.0 total cpu time spent up to now is 44.6 secs total energy = -327.74763012 Ry Harris-Foulkes estimate = -327.74762949 Ry estimated scf accuracy < 0.00000272 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-09, avg # of iterations = 2.0 total cpu time spent up to now is 50.6 secs total energy = -327.74763085 Ry Harris-Foulkes estimate = -327.74763077 Ry estimated scf accuracy < 0.00000014 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 2.0 total cpu time spent up to now is 56.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12683 PWs) bands (ev): -14.7723 -14.7723 -14.5383 -14.5383 -14.4889 -14.4889 -14.4420 -14.4420 -14.4419 -14.4419 -14.3880 -14.3880 -14.3879 -14.3879 -14.3560 -14.3560 -10.3535 -10.3535 -10.3438 -10.3438 -5.2331 -5.2331 -4.8849 -4.8849 -4.7756 -4.7756 -4.7666 -4.7666 -4.6706 -4.6706 -4.6615 -4.6615 -4.6479 -4.6479 -4.5050 -4.5050 -2.9000 -2.9000 -2.8611 -2.8611 -2.6614 -2.6614 -2.6608 -2.6608 -2.5473 -2.5473 -2.2323 -2.2323 -2.1688 -2.1688 -2.1036 -2.1036 -2.0909 -2.0909 -1.7261 -1.7261 -1.6882 -1.6882 -1.5550 -1.5550 -1.5335 -1.5335 -1.5229 -1.5229 -1.3875 -1.3875 -1.3396 -1.3396 -0.1729 -0.1729 -0.0528 -0.0528 0.0677 0.0677 0.0749 0.0749 0.2974 0.2974 0.3020 0.3020 3.3577 3.3577 3.5297 3.5297 3.5413 3.5413 4.1000 4.1000 5.3872 5.3872 7.0911 7.0911 7.6879 7.6879 7.9578 7.9578 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 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 0.3711 ( 12690 PWs) bands (ev): -14.7146 -14.7146 -14.5301 -14.5301 -14.4917 -14.4917 -14.4398 -14.4398 -14.4397 -14.4397 -14.4169 -14.4169 -14.3863 -14.3863 -14.3863 -14.3863 -10.3583 -10.3583 -10.3508 -10.3508 -5.2182 -5.2182 -4.9340 -4.9340 -4.8485 -4.8485 -4.8446 -4.8446 -4.6883 -4.6883 -4.6845 -4.6845 -4.6325 -4.6325 -4.5518 -4.5518 -3.0173 -3.0173 -2.8960 -2.8960 -2.8716 -2.8716 -2.5399 -2.5399 -2.5101 -2.5101 -2.2658 -2.2658 -2.2344 -2.2344 -2.0379 -2.0379 -1.9034 -1.9034 -1.6532 -1.6532 -1.5764 -1.5764 -1.5499 -1.5499 -1.4830 -1.4830 -1.3848 -1.3848 -1.3730 -1.3730 -1.3409 -1.3409 -0.1065 -0.1065 -0.0243 -0.0243 0.0676 0.0676 0.0701 0.0701 0.2985 0.2985 0.3041 0.3041 3.3981 3.3981 3.5058 3.5058 3.6478 3.6478 4.0194 4.0194 5.9553 5.9553 6.8968 6.8968 7.6574 7.6574 7.9058 7.9059 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 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 0.0000-0.7422 ( 12750 PWs) bands (ev): -14.5758 -14.5758 -14.5758 -14.5758 -14.4999 -14.4999 -14.4999 -14.4999 -14.4375 -14.4375 -14.4375 -14.4375 -14.3846 -14.3846 -14.3846 -14.3846 -10.3605 -10.3605 -10.3605 -10.3605 -5.0988 -5.0988 -5.0988 -5.0988 -4.9157 -4.9157 -4.9157 -4.9157 -4.7103 -4.7103 -4.7103 -4.7103 -4.6083 -4.6083 -4.6083 -4.6083 -2.9314 -2.9314 -2.9314 -2.9314 -2.8591 -2.8591 -2.8591 -2.8591 -2.3599 -2.3599 -2.3599 -2.3599 -2.1108 -2.1108 -2.1108 -2.1108 -1.7893 -1.7893 -1.7893 -1.7893 -1.5236 -1.5236 -1.5236 -1.5236 -1.4181 -1.4181 -1.4181 -1.4181 -1.1373 -1.1373 -1.1373 -1.1373 -0.0090 -0.0090 -0.0090 -0.0090 0.0840 0.0840 0.0840 0.0840 0.2660 0.2660 0.2660 0.2660 3.4620 3.4620 3.4620 3.4620 3.8436 3.8436 3.8436 3.8436 6.7488 6.7488 6.7488 6.7488 8.0227 8.0227 8.0229 8.0234 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 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 0.3333-0.0000 ( 12673 PWs) bands (ev): -14.7260 -14.7260 -14.6143 -14.6143 -14.4792 -14.4792 -14.4286 -14.4286 -14.4195 -14.4195 -14.4016 -14.4016 -14.3893 -14.3893 -14.3609 -14.3609 -10.3464 -10.3464 -10.3416 -10.3416 -5.1496 -5.1496 -4.9603 -4.9603 -4.8940 -4.8940 -4.8258 -4.8258 -4.7453 -4.7453 -4.6924 -4.6924 -4.4569 -4.4569 -4.3782 -4.3782 -2.8214 -2.8214 -2.7516 -2.7516 -2.6998 -2.6998 -2.5445 -2.5445 -2.4503 -2.4503 -2.4275 -2.4275 -2.2561 -2.2561 -2.2091 -2.2091 -2.0163 -2.0163 -1.7847 -1.7847 -1.7276 -1.7276 -1.6905 -1.6905 -1.6564 -1.6564 -1.5705 -1.5705 -1.3926 -1.3926 -1.3670 -1.3670 -0.0626 -0.0626 0.0198 0.0198 0.1636 0.1636 0.1751 0.1751 0.2565 0.2565 0.2892 0.2892 3.4903 3.4903 3.5783 3.5783 3.6498 3.6498 3.9273 3.9273 5.8231 5.8231 6.7589 6.7589 7.7283 7.7283 7.8108 7.8108 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 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 0.3333 0.3711 ( 12676 PWs) bands (ev): -14.6748 -14.6748 -14.5831 -14.5831 -14.4771 -14.4771 -14.4265 -14.4265 -14.4222 -14.4222 -14.4134 -14.4134 -14.4128 -14.4128 -14.3998 -14.3998 -10.3518 -10.3518 -10.3480 -10.3480 -5.1476 -5.1476 -5.0025 -5.0025 -4.9393 -4.9393 -4.8270 -4.8270 -4.8070 -4.8070 -4.7275 -4.7275 -4.4663 -4.4663 -4.4089 -4.4089 -2.9925 -2.9925 -2.8137 -2.8137 -2.7944 -2.7944 -2.6477 -2.6477 -2.6278 -2.6278 -2.4430 -2.4430 -2.0723 -2.0723 -2.0154 -2.0154 -1.9181 -1.9181 -1.7349 -1.7349 -1.6194 -1.6194 -1.5838 -1.5838 -1.5135 -1.5135 -1.4750 -1.4750 -1.4165 -1.4165 -1.3325 -1.3325 0.0036 0.0036 0.0691 0.0691 0.1457 0.1457 0.1596 0.1596 0.2338 0.2338 0.2744 0.2744 3.5029 3.5029 3.5597 3.5597 3.7069 3.7069 3.8921 3.8921 6.2758 6.2758 6.8110 6.8110 7.7074 7.7074 7.9427 7.9428 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 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 0.3333-0.7422 ( 12696 PWs) bands (ev): -14.5602 -14.5602 -14.5521 -14.5521 -14.5092 -14.5092 -14.4789 -14.4789 -14.4630 -14.4630 -14.4244 -14.4244 -14.4143 -14.4143 -14.3980 -14.3980 -10.3559 -10.3559 -10.3559 -10.3559 -5.1221 -5.1221 -5.0588 -5.0588 -4.9988 -4.9988 -4.8665 -4.8665 -4.8172 -4.8172 -4.7633 -4.7633 -4.4717 -4.4717 -4.4433 -4.4433 -3.1268 -3.1268 -3.0428 -3.0428 -2.7966 -2.7966 -2.6458 -2.6458 -2.5795 -2.5795 -2.4679 -2.4679 -1.9666 -1.9666 -1.8994 -1.8994 -1.7984 -1.7984 -1.7789 -1.7789 -1.5928 -1.5928 -1.5656 -1.5656 -1.5052 -1.5052 -1.3960 -1.3960 -1.3033 -1.3033 -1.2049 -1.2049 0.1079 0.1079 0.1135 0.1135 0.1286 0.1286 0.1623 0.1623 0.2102 0.2102 0.2485 0.2485 3.5294 3.5294 3.5338 3.5338 3.8116 3.8116 3.8140 3.8140 6.9180 6.9180 6.9670 6.9670 7.7457 7.7457 8.0355 8.0357 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 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 0.3333-0.0000 ( 12668 PWs) bands (ev): -14.6830 -14.6830 -14.5975 -14.5975 -14.5494 -14.5494 -14.4864 -14.4864 -14.3833 -14.3833 -14.3823 -14.3823 -14.3787 -14.3787 -14.3627 -14.3627 -10.3405 -10.3405 -10.3381 -10.3381 -5.0801 -5.0801 -4.9641 -4.9641 -4.9393 -4.9393 -4.9093 -4.9093 -4.7863 -4.7863 -4.7331 -4.7331 -4.3405 -4.3405 -4.2987 -4.2987 -2.8275 -2.8275 -2.7532 -2.7532 -2.5877 -2.5877 -2.4431 -2.4431 -2.3747 -2.3747 -2.3582 -2.3582 -2.2747 -2.2747 -2.2286 -2.2286 -2.1411 -2.1411 -1.9080 -1.9080 -1.8722 -1.8722 -1.7962 -1.7962 -1.7003 -1.7003 -1.6725 -1.6725 -1.4284 -1.4284 -1.4135 -1.4135 0.0953 0.0953 0.1561 0.1561 0.2011 0.2011 0.2383 0.2383 0.2426 0.2426 0.2816 0.2816 3.5641 3.5641 3.6213 3.6213 3.7056 3.7056 3.8301 3.8301 6.2451 6.2451 6.8769 6.8769 7.7186 7.7186 7.7240 7.7240 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 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 0.3333 0.3711 ( 12677 PWs) bands (ev): -14.6375 -14.6375 -14.5670 -14.5670 -14.5247 -14.5247 -14.4694 -14.4694 -14.4094 -14.4094 -14.4094 -14.4094 -14.4044 -14.4044 -14.3921 -14.3921 -10.3462 -10.3462 -10.3443 -10.3443 -5.0834 -5.0834 -4.9910 -4.9910 -4.9835 -4.9835 -4.9690 -4.9690 -4.7812 -4.7812 -4.7495 -4.7495 -4.3605 -4.3605 -4.3279 -4.3279 -2.9088 -2.9088 -2.8748 -2.8748 -2.7801 -2.7801 -2.6926 -2.6926 -2.5969 -2.5969 -2.4222 -2.4222 -2.2113 -2.2113 -2.0883 -2.0883 -1.8088 -1.8088 -1.7750 -1.7750 -1.6822 -1.6822 -1.6047 -1.6047 -1.5375 -1.5375 -1.5213 -1.5213 -1.4559 -1.4559 -1.4171 -1.4171 0.1260 0.1260 0.1812 0.1812 0.2009 0.2009 0.2030 0.2030 0.2358 0.2358 0.2494 0.2494 3.5744 3.5744 3.6100 3.6100 3.7341 3.7341 3.8210 3.8210 6.5953 6.5953 6.9847 6.9847 7.6655 7.6655 7.8882 7.8882 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 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 0.3333-0.7422 ( 12668 PWs) bands (ev): -14.5344 -14.5344 -14.5344 -14.5344 -14.4861 -14.4861 -14.4861 -14.4861 -14.4544 -14.4544 -14.4544 -14.4544 -14.4273 -14.4273 -14.4273 -14.4273 -10.3513 -10.3513 -10.3513 -10.3513 -5.0630 -5.0630 -5.0569 -5.0569 -5.0187 -5.0187 -5.0181 -5.0181 -4.7719 -4.7719 -4.7633 -4.7633 -4.3716 -4.3716 -4.3696 -4.3696 -3.0611 -3.0611 -3.0517 -3.0517 -2.7667 -2.7667 -2.7347 -2.7347 -2.6456 -2.6456 -2.6278 -2.6278 -1.9839 -1.9839 -1.9834 -1.9834 -1.8198 -1.8198 -1.8131 -1.8131 -1.4958 -1.4958 -1.4931 -1.4931 -1.4504 -1.4504 -1.4394 -1.4394 -1.3059 -1.3059 -1.3023 -1.3023 0.1531 0.1531 0.1537 0.1537 0.1948 0.1948 0.1990 0.1990 0.2385 0.2385 0.2403 0.2403 3.5989 3.5989 3.5997 3.5997 3.7725 3.7725 3.7725 3.7725 7.1603 7.1603 7.1605 7.1605 7.8666 7.8666 7.8703 7.8703 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 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 2.3473 ev ! total energy = -327.74763089 Ry Harris-Foulkes estimate = -327.74763089 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -86.67749646 Ry hartree contribution = 71.36029959 Ry xc contribution = -109.61584519 Ry ewald contribution = -202.81458883 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file BCl.save init_run : 2.60s CPU 3.04s WALL ( 1 calls) electrons : 51.06s CPU 51.57s WALL ( 1 calls) Called by init_run: wfcinit : 2.11s CPU 2.14s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 44.18s CPU 44.57s WALL ( 8 calls) sum_band : 5.74s CPU 5.82s WALL ( 8 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.07s CPU 0.07s WALL ( 9 calls) newd : 1.05s CPU 1.08s WALL ( 9 calls) mix_rho : 0.06s CPU 0.06s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 153 calls) cegterg : 42.99s CPU 43.31s WALL ( 72 calls) Called by sum_band: sum_band:bec : 0.78s CPU 0.76s WALL ( 72 calls) addusdens : 0.44s CPU 0.45s WALL ( 8 calls) Called by *egterg: h_psi : 26.53s CPU 26.82s WALL ( 346 calls) s_psi : 4.37s CPU 4.36s WALL ( 346 calls) g_psi : 0.04s CPU 0.03s WALL ( 265 calls) cdiaghg : 10.06s CPU 10.10s WALL ( 337 calls) cegterg:over : 1.68s CPU 1.69s WALL ( 265 calls) cegterg:upda : 0.96s CPU 0.96s WALL ( 265 calls) cegterg:last : 0.30s CPU 0.30s WALL ( 72 calls) cdiaghg:chol : 0.37s CPU 0.38s WALL ( 337 calls) cdiaghg:inve : 0.23s CPU 0.27s WALL ( 337 calls) cdiaghg:para : 0.69s CPU 0.68s WALL ( 674 calls) Called by h_psi: h_psi:vloc : 22.47s CPU 22.79s WALL ( 346 calls) h_psi:vnl : 3.97s CPU 3.98s WALL ( 346 calls) add_vuspsi : 1.96s CPU 1.97s WALL ( 346 calls) General routines calbec : 2.65s CPU 2.66s WALL ( 418 calls) fft : 0.23s CPU 0.24s WALL ( 263 calls) ffts : 0.04s CPU 0.04s WALL ( 68 calls) fftw : 25.09s CPU 25.62s WALL ( 97172 calls) interpolate : 0.10s CPU 0.11s WALL ( 68 calls) Parallel routines fft_scatter : 17.73s CPU 17.97s WALL ( 97503 calls) PWSCF : 0m57.93s CPU 1m 0.29s WALL This run was terminated on: 23:57: 5 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=