Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 3:47 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 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 57 15 3993 3993 565 Max 58 58 16 4004 4004 576 Sum 2053 2053 559 143865 143865 20521 bravais-lattice index = 14 lattice parameter (alat) = 8.5043 a.u. unit-cell volume = 1018.4880 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 8.504334 celldm(2)= 1.000000 celldm(3)= 1.912073 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.912073 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.522993 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Ba 10.00 137.32700 Ba( 1.00) Li 3.00 6.94100 Li( 1.00) P 5.00 30.97380 P( 1.00) 24 Sym. Ops., with inversion, found (12 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9560363 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9560363 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9560363 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9560363 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9560363 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9560363 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9560363 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9560363 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9560363 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9560363 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9560363 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9560363 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1743309), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1743309), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1743309), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1743309), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1743309), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1743309), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1743309), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1743309), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 143865 G-vectors FFT dimensions: ( 60, 60, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 1004, 44) NL pseudopotentials 1.27 Mb ( 502, 166) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3995) G-vector shells 0.01 Mb ( 1958) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.70 Mb ( 1004, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.22 Mb ( 166, 2, 44) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 35.95639, renormalised to 36.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 51.8 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.21E-04, avg # of iterations = 2.1 total cpu time spent up to now is 13.0 secs total energy = -183.67200758 Ry Harris-Foulkes estimate = -183.88615956 Ry estimated scf accuracy < 0.33469502 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.30E-04, avg # of iterations = 4.0 total cpu time spent up to now is 17.7 secs total energy = -183.74179180 Ry Harris-Foulkes estimate = -183.88623880 Ry estimated scf accuracy < 0.29283717 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-04, avg # of iterations = 2.1 total cpu time spent up to now is 21.6 secs total energy = -183.80451656 Ry Harris-Foulkes estimate = -183.80437227 Ry estimated scf accuracy < 0.00275093 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-06, avg # of iterations = 6.4 total cpu time spent up to now is 27.0 secs total energy = -183.80555200 Ry Harris-Foulkes estimate = -183.80562147 Ry estimated scf accuracy < 0.00015257 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-07, avg # of iterations = 2.3 total cpu time spent up to now is 30.9 secs total energy = -183.80555636 Ry Harris-Foulkes estimate = -183.80557036 Ry estimated scf accuracy < 0.00002372 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-08, avg # of iterations = 3.0 total cpu time spent up to now is 35.6 secs total energy = -183.80556457 Ry Harris-Foulkes estimate = -183.80556606 Ry estimated scf accuracy < 0.00000250 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-09, avg # of iterations = 2.4 total cpu time spent up to now is 40.0 secs total energy = -183.80556538 Ry Harris-Foulkes estimate = -183.80556544 Ry estimated scf accuracy < 0.00000014 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-10, avg # of iterations = 2.6 total cpu time spent up to now is 44.1 secs total energy = -183.80556541 Ry Harris-Foulkes estimate = -183.80556542 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-11, avg # of iterations = 3.4 total cpu time spent up to now is 48.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17987 PWs) bands (ev): -39.0581 -39.0581 -39.0581 -39.0581 -20.6149 -20.6149 -20.5894 -20.5894 -7.3260 -7.3260 -7.1758 -7.1758 -5.5559 -5.5559 -5.1398 -5.1398 -5.1355 -5.1355 -5.0825 -5.0825 -2.0930 -2.0930 -1.2237 -1.2237 4.1029 4.1029 5.6904 5.6904 5.7045 5.7045 6.4859 6.4859 6.5556 6.5556 6.6091 6.6091 7.5717 7.5717 8.8132 8.8132 8.8239 8.8239 9.2447 9.2447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1743 ( 18016 PWs) bands (ev): -39.0581 -39.0581 -39.0581 -39.0581 -20.6086 -20.6086 -20.5958 -20.5958 -7.2840 -7.2840 -7.2088 -7.2088 -5.4738 -5.4738 -5.2670 -5.2670 -5.1256 -5.1256 -5.0970 -5.0970 -1.8666 -1.8666 -1.4373 -1.4373 4.5260 4.5260 5.5879 5.5879 5.8510 5.8510 5.8699 5.8699 6.2469 6.2469 6.2788 6.2788 8.5170 8.5170 9.1171 9.1171 9.1340 9.1340 9.7400 9.7400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 18012 PWs) bands (ev): -39.0581 -39.0581 -39.0581 -39.0581 -20.6095 -20.6095 -20.5842 -20.5842 -7.3322 -7.3322 -7.2034 -7.2034 -5.5508 -5.5508 -5.2303 -5.2303 -5.1382 -5.1382 -5.1358 -5.1358 -1.9502 -1.9502 -1.3144 -1.3144 4.3864 4.3864 5.5856 5.5856 5.6752 5.6752 5.7857 5.7857 6.2436 6.2436 6.3325 6.3325 7.7824 7.7824 8.8404 8.8405 9.1462 9.1463 9.4058 9.4059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1743 ( 17981 PWs) bands (ev): -39.0581 -39.0581 -39.0581 -39.0581 -20.6032 -20.6032 -20.5905 -20.5905 -7.2957 -7.2957 -7.2313 -7.2313 -5.4734 -5.4734 -5.2902 -5.2902 -5.1797 -5.1797 -5.1535 -5.1535 -1.7774 -1.7774 -1.4621 -1.4621 4.6566 4.6566 5.3190 5.3190 5.7504 5.7504 5.8111 5.8111 6.0757 6.0757 6.1331 6.1331 8.3843 8.3843 9.0446 9.0446 9.1947 9.1947 9.4031 9.4031 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 17954 PWs) bands (ev): -39.0580 -39.0580 -39.0580 -39.0580 -20.5972 -20.5972 -20.5725 -20.5725 -7.3519 -7.3519 -7.2686 -7.2686 -5.5430 -5.5430 -5.4031 -5.4031 -5.2369 -5.2369 -5.1396 -5.1396 -1.7255 -1.7255 -1.4365 -1.4365 4.7305 4.7305 5.0106 5.0106 5.4210 5.4210 5.4514 5.4514 5.9275 5.9275 6.0476 6.0476 7.8466 7.8466 8.5329 8.5329 9.2488 9.2488 10.5373 10.5380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1743 ( 17974 PWs) bands (ev): -39.0580 -39.0580 -39.0580 -39.0580 -20.5910 -20.5910 -20.5787 -20.5787 -7.3271 -7.3271 -7.2855 -7.2855 -5.4854 -5.4854 -5.4051 -5.4051 -5.2510 -5.2510 -5.2121 -5.2121 -1.6388 -1.6388 -1.4948 -1.4948 4.7063 4.7063 4.8533 4.8533 5.5887 5.5887 5.7081 5.7081 5.8699 5.8699 5.9557 5.9557 8.0384 8.0384 8.2938 8.2938 9.5864 9.5865 9.8310 9.8310 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 18006 PWs) bands (ev): -39.0580 -39.0580 -39.0580 -39.0580 -20.5873 -20.5873 -20.5630 -20.5630 -7.3741 -7.3741 -7.3233 -7.3233 -5.5670 -5.5670 -5.4999 -5.4999 -5.2878 -5.2878 -5.1392 -5.1392 -1.8104 -1.8104 -1.2734 -1.2734 4.0835 4.0835 5.2013 5.2013 5.2151 5.2151 5.3457 5.3457 6.0137 6.0137 6.1647 6.1647 7.5775 7.5775 7.9687 7.9687 10.3905 10.3905 10.8468 10.8469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1743 ( 17995 PWs) bands (ev): -39.0580 -39.0580 -39.0580 -39.0580 -20.5812 -20.5812 -20.5691 -20.5691 -7.3576 -7.3576 -7.3323 -7.3323 -5.5316 -5.5316 -5.4946 -5.4946 -5.2863 -5.2863 -5.2092 -5.2092 -1.6744 -1.6744 -1.4066 -1.4066 4.3247 4.3247 4.8732 4.8732 5.3883 5.3883 5.5707 5.5707 5.7881 5.7881 5.9981 5.9981 7.7970 7.7970 8.0118 8.0118 9.9830 9.9830 10.1567 10.1567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 17994 PWs) bands (ev): -39.0581 -39.0581 -39.0581 -39.0581 -20.6006 -20.6006 -20.5757 -20.5757 -7.3452 -7.3452 -7.2496 -7.2496 -5.5406 -5.5406 -5.3556 -5.3556 -5.2156 -5.2156 -5.1465 -5.1465 -1.7358 -1.7358 -1.4527 -1.4527 4.8676 4.8676 5.0359 5.0359 5.4619 5.4619 5.6429 5.6429 5.8061 5.8061 5.9851 5.9851 8.0794 8.0794 8.7729 8.7729 9.2880 9.2880 9.5721 9.5721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1743 ( 17960 PWs) bands (ev): -39.0581 -39.0581 -39.0580 -39.0580 -20.5944 -20.5944 -20.5820 -20.5820 -7.3174 -7.3174 -7.2694 -7.2694 -5.4750 -5.4750 -5.3635 -5.3635 -5.2337 -5.2337 -5.2190 -5.2190 -1.6487 -1.6487 -1.5072 -1.5072 4.8320 4.8320 4.9438 4.9438 5.5726 5.5726 5.5794 5.5794 5.9032 5.9032 6.0809 6.0809 8.3165 8.3165 8.7710 8.7710 8.8459 8.8459 9.5822 9.5823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 17972 PWs) bands (ev): -39.0580 -39.0580 -39.0580 -39.0580 -20.5895 -20.5895 -20.5651 -20.5651 -7.3663 -7.3663 -7.3086 -7.3086 -5.5365 -5.5365 -5.4804 -5.4804 -5.2995 -5.2995 -5.1597 -5.1597 -1.6744 -1.6744 -1.4256 -1.4256 4.3741 4.3741 5.1357 5.1357 5.3748 5.3748 5.5101 5.5101 5.6378 5.6378 5.8496 5.8496 8.2287 8.2287 8.3577 8.3577 9.6113 9.6114 9.7923 9.7923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1743 ( 17982 PWs) bands (ev): -39.0580 -39.0580 -39.0580 -39.0580 -20.5834 -20.5834 -20.5712 -20.5712 -7.3491 -7.3491 -7.3185 -7.3185 -5.4995 -5.4995 -5.4618 -5.4618 -5.3068 -5.3068 -5.2342 -5.2342 -1.6055 -1.6055 -1.4753 -1.4753 4.5451 4.5451 4.9487 4.9487 5.2622 5.2622 5.4347 5.4347 5.8140 5.8140 5.9849 5.9849 8.1931 8.1931 8.2366 8.2366 9.4247 9.4247 10.0039 10.0039 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 17968 PWs) bands (ev): -39.0580 -39.0580 -39.0580 -39.0580 -20.5845 -20.5845 -20.5604 -20.5604 -7.3777 -7.3777 -7.3350 -7.3350 -5.5655 -5.5655 -5.5041 -5.5041 -5.3264 -5.3264 -5.1652 -5.1652 -1.7517 -1.7517 -1.3089 -1.3089 4.1059 4.1059 4.9740 4.9740 5.3491 5.3491 5.5299 5.5299 5.5559 5.5559 6.1393 6.1393 8.0789 8.0789 8.1328 8.1328 9.7949 9.7949 10.4050 10.4050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1743 ( 18003 PWs) bands (ev): -39.0580 -39.0580 -39.0580 -39.0580 -20.5785 -20.5785 -20.5665 -20.5665 -7.3653 -7.3653 -7.3404 -7.3404 -5.5376 -5.5376 -5.4883 -5.4883 -5.3238 -5.3238 -5.2364 -5.2364 -1.6411 -1.6411 -1.4155 -1.4155 4.3794 4.3794 4.8971 4.8971 5.2412 5.2412 5.4156 5.4156 5.6779 5.6779 5.9832 5.9832 8.1085 8.1085 8.1353 8.1353 9.9916 9.9916 10.3560 10.3560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 17972 PWs) bands (ev): -39.0580 -39.0580 -39.0580 -39.0580 -20.5833 -20.5833 -20.5592 -20.5592 -7.3770 -7.3770 -7.3380 -7.3380 -5.5564 -5.5564 -5.4845 -5.4845 -5.3735 -5.3735 -5.1921 -5.1921 -1.6012 -1.6012 -1.4491 -1.4491 4.3182 4.3182 4.9149 4.9149 5.0022 5.0022 5.6095 5.6095 5.7186 5.7186 5.8583 5.8583 8.5586 8.5586 9.0766 9.0766 9.2359 9.2359 9.3690 9.3690 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1743 ( 17961 PWs) bands (ev): -39.0580 -39.0580 -39.0580 -39.0580 -20.5773 -20.5773 -20.5653 -20.5653 -7.3676 -7.3676 -7.3407 -7.3407 -5.5320 -5.5320 -5.4514 -5.4514 -5.3777 -5.3777 -5.2675 -5.2675 -1.5689 -1.5689 -1.4690 -1.4690 4.5890 4.5890 4.8891 4.8891 4.9864 4.9864 5.2910 5.2910 5.7474 5.7474 5.8938 5.8938 8.3603 8.3603 8.4812 8.4812 9.7819 9.7819 10.3213 10.3213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9710 ev ! total energy = -183.80556541 Ry Harris-Foulkes estimate = -183.80556541 Ry estimated scf accuracy < 5.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -21.82312468 Ry hartree contribution = 21.82641131 Ry xc contribution = -56.77212410 Ry ewald contribution = -127.03672793 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file BaLiP.save init_run : 1.98s CPU 2.26s WALL ( 1 calls) electrons : 42.53s CPU 44.23s WALL ( 1 calls) Called by init_run: wfcinit : 1.43s CPU 1.61s WALL ( 1 calls) potinit : 0.06s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 35.07s CPU 35.38s WALL ( 10 calls) sum_band : 6.18s CPU 6.86s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.07s WALL ( 10 calls) newd : 1.24s CPU 2.01s WALL ( 10 calls) mix_rho : 0.07s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.28s WALL ( 336 calls) cegterg : 31.52s CPU 31.77s WALL ( 160 calls) Called by sum_band: sum_band:bec : 0.70s CPU 0.72s WALL ( 160 calls) addusdens : 0.81s CPU 1.45s WALL ( 10 calls) Called by *egterg: h_psi : 23.78s CPU 23.92s WALL ( 721 calls) s_psi : 1.37s CPU 1.38s WALL ( 721 calls) g_psi : 0.08s CPU 0.08s WALL ( 545 calls) cdiaghg : 3.24s CPU 3.28s WALL ( 689 calls) cegterg:over : 1.11s CPU 1.20s WALL ( 545 calls) cegterg:upda : 1.39s CPU 1.37s WALL ( 545 calls) cegterg:last : 0.39s CPU 0.39s WALL ( 160 calls) cdiaghg:chol : 0.19s CPU 0.20s WALL ( 689 calls) cdiaghg:inve : 0.12s CPU 0.10s WALL ( 689 calls) cdiaghg:para : 0.22s CPU 0.20s WALL ( 1378 calls) Called by h_psi: h_psi:vloc : 20.87s CPU 21.01s WALL ( 721 calls) h_psi:vnl : 2.78s CPU 2.78s WALL ( 721 calls) add_vuspsi : 1.42s CPU 1.38s WALL ( 721 calls) General routines calbec : 1.84s CPU 1.87s WALL ( 881 calls) fft : 0.11s CPU 0.12s WALL ( 192 calls) fftw : 23.05s CPU 23.38s WALL ( 93248 calls) Parallel routines fft_scatter : 6.93s CPU 6.91s WALL ( 93440 calls) PWSCF : 48.37s CPU 51.46s WALL This run was terminated on: 14: 4:39 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=