Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:15:47 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 50 50 13 3394 3394 483 Max 51 51 14 3405 3405 494 Sum 1813 1813 499 122309 122309 17699 bravais-lattice index = 14 lattice parameter (alat) = 8.0257 a.u. unit-cell volume = 866.9115 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 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)= 8.025666 celldm(2)= 1.000000 celldm(3)= 1.936426 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 1.936426 ) 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 0.516415 ) PseudoPot. # 1 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. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Li 3.00 6.94100 Li( 1.00) Si 4.00 28.08550 Si( 1.00) Zn 12.00 65.40900 Zn( 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 ) ( 0.9682129 ) 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 ) ( 0.9682129 ) 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 ) ( 0.9682129 ) 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 ) ( 0.9682129 ) 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 ) ( 0.9682129 ) 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 ) ( 0.9682129 ) 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 ) ( 0.9682129 ) 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 ) ( 0.9682129 ) 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 ) ( 0.9682129 ) 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 ) ( 0.9682129 ) 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 ) ( 0.9682129 ) 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 ) ( 0.9682129 ) 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 0.1721385), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1721385), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1721385), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1721385), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1721385), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1721385), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1721385), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1721385), 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: 122309 G-vectors FFT dimensions: ( 54, 54, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 874, 52) NL pseudopotentials 1.28 Mb ( 437, 192) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3396) G-vector shells 0.01 Mb ( 1528) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.77 Mb ( 874, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.30 Mb ( 192, 2, 52) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 43.97362, renormalised to 44.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 64.9 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.72E-04, avg # of iterations = 4.2 total cpu time spent up to now is 13.4 secs total energy = -378.87050114 Ry Harris-Foulkes estimate = -378.91539608 Ry estimated scf accuracy < 0.08266538 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-04, avg # of iterations = 2.9 total cpu time spent up to now is 17.5 secs total energy = -378.88452813 Ry Harris-Foulkes estimate = -378.89717244 Ry estimated scf accuracy < 0.02151770 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-05, avg # of iterations = 3.0 total cpu time spent up to now is 21.8 secs total energy = -378.88974999 Ry Harris-Foulkes estimate = -378.89147853 Ry estimated scf accuracy < 0.00316256 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-06, avg # of iterations = 2.8 total cpu time spent up to now is 26.3 secs total energy = -378.89057596 Ry Harris-Foulkes estimate = -378.89087125 Ry estimated scf accuracy < 0.00062041 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 2.3 total cpu time spent up to now is 30.5 secs total energy = -378.89071676 Ry Harris-Foulkes estimate = -378.89071853 Ry estimated scf accuracy < 0.00001273 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-08, avg # of iterations = 3.2 total cpu time spent up to now is 35.4 secs total energy = -378.89072089 Ry Harris-Foulkes estimate = -378.89072117 Ry estimated scf accuracy < 0.00000072 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-09, avg # of iterations = 2.7 total cpu time spent up to now is 39.6 secs total energy = -378.89072103 Ry Harris-Foulkes estimate = -378.89072104 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 3.9 total cpu time spent up to now is 44.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15309 PWs) bands (ev): -40.4792 -40.4792 -40.4611 -40.4611 -40.4577 -40.4577 -40.4398 -40.4398 -3.4062 -3.4062 -2.2481 -2.2481 -1.9221 -1.9221 -1.9171 -1.9171 -1.9108 -1.9108 -1.8974 -1.8974 -1.5800 -1.5800 -1.5697 -1.5697 -1.5658 -1.5658 -1.5542 -1.5542 -1.5468 -1.5468 -1.5359 -1.5359 -0.2447 -0.2447 4.0979 4.0979 4.9066 4.9066 5.5426 5.5426 5.5627 5.5627 6.1282 6.1282 6.1549 6.1549 7.3391 7.3391 7.3772 7.3772 8.6780 8.6780 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 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 0.1721 ( 15278 PWs) bands (ev): -40.4765 -40.4765 -40.4694 -40.4694 -40.4495 -40.4495 -40.4424 -40.4424 -3.2146 -3.2146 -2.6905 -2.6905 -1.9211 -1.9211 -1.9185 -1.9185 -1.9074 -1.9074 -1.9005 -1.9005 -1.5798 -1.5798 -1.5745 -1.5745 -1.5594 -1.5594 -1.5529 -1.5529 -1.5439 -1.5439 -1.5384 -1.5384 0.6089 0.6089 2.3447 2.3447 5.6627 5.6627 5.6855 5.6855 5.9496 5.9496 5.9752 5.9752 6.5503 6.5503 7.6117 7.6118 7.6489 7.6489 7.8257 7.8257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 15283 PWs) bands (ev): -40.4783 -40.4783 -40.4618 -40.4618 -40.4569 -40.4569 -40.4405 -40.4405 -3.2576 -3.2576 -2.2169 -2.2169 -1.9174 -1.9174 -1.9133 -1.9133 -1.9083 -1.9083 -1.8477 -1.8477 -1.5741 -1.5741 -1.5687 -1.5687 -1.5601 -1.5601 -1.5530 -1.5530 -1.5411 -1.5411 -1.4838 -1.4838 -0.0722 -0.0722 3.4528 3.4528 4.8625 4.8625 4.9056 4.9056 5.1842 5.1842 5.2772 5.2772 5.8073 5.8073 6.9125 6.9125 8.1492 8.1492 8.3485 8.3485 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 0.8250 0.8250 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1721 ( 15274 PWs) bands (ev): -40.4758 -40.4758 -40.4690 -40.4690 -40.4497 -40.4497 -40.4430 -40.4430 -3.0726 -3.0726 -2.5811 -2.5811 -1.9162 -1.9162 -1.9139 -1.9139 -1.9033 -1.9033 -1.8842 -1.8842 -1.5728 -1.5728 -1.5684 -1.5684 -1.5551 -1.5551 -1.5496 -1.5496 -1.5432 -1.5432 -1.5260 -1.5260 0.7592 0.7592 2.3850 2.3850 4.4092 4.4092 4.7999 4.7999 5.0769 5.0769 5.5129 5.5129 6.7649 6.7649 7.5841 7.5841 7.8543 7.8543 8.3021 8.3021 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 15292 PWs) bands (ev): -40.4760 -40.4760 -40.4639 -40.4639 -40.4547 -40.4547 -40.4426 -40.4426 -2.8515 -2.8515 -2.1798 -2.1798 -1.9187 -1.9187 -1.9111 -1.9111 -1.8934 -1.8934 -1.7426 -1.7426 -1.5779 -1.5779 -1.5647 -1.5647 -1.5493 -1.5493 -1.5411 -1.5411 -1.5243 -1.5243 -1.2426 -1.2426 0.4135 0.4135 2.0296 2.0296 3.5007 3.5007 4.1195 4.1195 4.7100 4.7100 5.2860 5.2860 5.5294 5.5294 5.7610 5.7610 7.8950 7.8950 7.9390 7.9390 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 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1721 ( 15293 PWs) bands (ev): -40.4739 -40.4739 -40.4685 -40.4685 -40.4500 -40.4500 -40.4446 -40.4446 -2.6975 -2.6975 -2.3492 -2.3492 -1.9154 -1.9154 -1.9100 -1.9100 -1.8761 -1.8761 -1.8063 -1.8063 -1.5717 -1.5717 -1.5636 -1.5636 -1.5447 -1.5447 -1.5331 -1.5331 -1.5209 -1.5209 -1.4255 -1.4255 1.0914 1.0914 1.9533 1.9533 3.1541 3.1541 3.8206 3.8206 4.3295 4.3295 4.8754 4.8754 5.6069 5.6069 6.9453 6.9453 7.3934 7.3934 8.0974 8.0974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 15284 PWs) bands (ev): -40.4734 -40.4734 -40.4663 -40.4663 -40.4520 -40.4520 -40.4450 -40.4450 -2.4117 -2.4117 -2.1634 -2.1634 -1.9223 -1.9223 -1.9109 -1.9109 -1.8654 -1.8654 -1.6719 -1.6719 -1.5888 -1.5888 -1.5607 -1.5607 -1.5391 -1.5391 -1.5343 -1.5343 -1.4725 -1.4725 -0.8810 -0.8810 0.4413 0.4413 1.7750 1.7750 2.4492 2.4492 3.0917 3.0917 3.6937 3.6937 4.9779 4.9779 6.1710 6.1710 6.2037 6.2037 7.2792 7.2792 7.4581 7.4581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1721 ( 15290 PWs) bands (ev): -40.4720 -40.4720 -40.4686 -40.4686 -40.4498 -40.4498 -40.4464 -40.4464 -2.3405 -2.3405 -2.2175 -2.2175 -1.9177 -1.9177 -1.9100 -1.9100 -1.8161 -1.8161 -1.7186 -1.7186 -1.5754 -1.5754 -1.5619 -1.5619 -1.5343 -1.5343 -1.5242 -1.5242 -1.4142 -1.4142 -1.1414 -1.1414 0.7197 0.7197 1.3317 1.3317 2.8843 2.8843 3.9179 3.9179 4.0850 4.0850 4.3824 4.3824 4.5118 4.5118 5.7151 5.7151 7.3923 7.3923 7.9573 7.9573 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 15283 PWs) bands (ev): -40.4767 -40.4767 -40.4632 -40.4632 -40.4553 -40.4553 -40.4419 -40.4419 -2.9774 -2.9774 -2.1874 -2.1874 -1.9131 -1.9131 -1.9088 -1.9088 -1.9034 -1.9034 -1.7715 -1.7715 -1.5719 -1.5719 -1.5641 -1.5641 -1.5544 -1.5544 -1.5398 -1.5398 -1.5382 -1.5382 -1.3296 -1.3296 0.2691 0.2691 2.4577 2.4577 3.8857 3.8857 4.1103 4.1103 4.6919 4.6919 5.5352 5.5352 5.7866 5.7866 6.1396 6.1396 6.7631 6.7631 8.4440 8.4440 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1721 ( 15300 PWs) bands (ev): -40.4745 -40.4745 -40.4686 -40.4686 -40.4500 -40.4500 -40.4441 -40.4441 -2.8109 -2.8109 -2.4084 -2.4084 -1.9135 -1.9135 -1.9105 -1.9105 -1.8902 -1.8902 -1.8327 -1.8327 -1.5659 -1.5659 -1.5628 -1.5628 -1.5520 -1.5520 -1.5473 -1.5473 -1.5273 -1.5273 -1.4671 -1.4671 1.0231 1.0231 2.1997 2.1997 3.7275 3.7275 3.7394 3.7394 4.1543 4.1543 4.7582 4.7582 6.8208 6.8208 7.0487 7.0487 7.7283 7.7283 8.2160 8.2160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 15315 PWs) bands (ev): -40.4741 -40.4741 -40.4656 -40.4656 -40.4528 -40.4528 -40.4443 -40.4443 -2.5251 -2.5251 -2.1709 -2.1709 -1.9128 -1.9128 -1.9076 -1.9076 -1.8773 -1.8773 -1.7080 -1.7080 -1.5764 -1.5764 -1.5601 -1.5601 -1.5480 -1.5480 -1.5330 -1.5330 -1.4932 -1.4932 -0.9850 -0.9850 0.7453 0.7453 1.4306 1.4306 2.9541 2.9541 3.0762 3.0762 4.2628 4.2628 4.5073 4.5073 6.0670 6.0670 6.1730 6.1730 6.2991 6.2991 8.1991 8.1991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1721 ( 15315 PWs) bands (ev): -40.4725 -40.4725 -40.4685 -40.4685 -40.4499 -40.4499 -40.4459 -40.4459 -2.4224 -2.4224 -2.2380 -2.2380 -1.9148 -1.9148 -1.9085 -1.9085 -1.8509 -1.8509 -1.7330 -1.7330 -1.5719 -1.5719 -1.5579 -1.5579 -1.5466 -1.5466 -1.5354 -1.5354 -1.4563 -1.4563 -1.2405 -1.2405 1.1210 1.1210 1.4807 1.4807 2.8344 2.8344 3.4223 3.4223 3.6543 3.6543 4.4443 4.4443 5.3213 5.3213 6.8384 6.8384 6.8857 6.8857 7.6963 7.6963 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 15299 PWs) bands (ev): -40.4722 -40.4722 -40.4674 -40.4674 -40.4509 -40.4509 -40.4461 -40.4461 -2.2811 -2.2811 -2.1620 -2.1620 -1.9140 -1.9140 -1.9074 -1.9074 -1.8455 -1.8455 -1.6781 -1.6781 -1.5795 -1.5795 -1.5567 -1.5567 -1.5455 -1.5455 -1.5301 -1.5301 -1.4306 -1.4306 -0.7525 -0.7525 0.4111 0.4111 1.7630 1.7630 2.4106 2.4106 2.6350 2.6350 3.6801 3.6801 4.1205 4.1205 5.9078 5.9078 6.5002 6.5002 6.9038 6.9038 7.7137 7.7138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1721 ( 15332 PWs) bands (ev): -40.4712 -40.4712 -40.4689 -40.4689 -40.4495 -40.4495 -40.4472 -40.4472 -2.2521 -2.2521 -2.1803 -2.1803 -1.9163 -1.9163 -1.9082 -1.9082 -1.8152 -1.8152 -1.6848 -1.6848 -1.5771 -1.5771 -1.5581 -1.5581 -1.5407 -1.5407 -1.5288 -1.5288 -1.3368 -1.3368 -1.0089 -1.0089 0.6418 0.6418 1.2110 1.2110 2.8671 2.8671 3.2443 3.2443 3.6184 3.6184 4.3147 4.3147 4.9272 4.9272 5.9471 5.9471 6.7664 6.7664 7.6660 7.6660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 15333 PWs) bands (ev): -40.4715 -40.4715 -40.4682 -40.4682 -40.4502 -40.4502 -40.4469 -40.4469 -2.2255 -2.2255 -2.1687 -2.1687 -1.9085 -1.9085 -1.9018 -1.9018 -1.8238 -1.8238 -1.7061 -1.7061 -1.5676 -1.5676 -1.5524 -1.5524 -1.5459 -1.5459 -1.5382 -1.5382 -1.4069 -1.4069 -0.6986 -0.6986 0.7842 0.7842 1.0480 1.0480 2.7528 2.7528 2.7917 2.7917 3.3059 3.3059 4.1749 4.1749 4.6392 4.6392 6.5225 6.5225 7.3841 7.3841 8.3858 8.3858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1721 ( 15331 PWs) bands (ev): -40.4707 -40.4707 -40.4691 -40.4691 -40.4492 -40.4492 -40.4476 -40.4476 -2.2231 -2.2231 -2.1517 -2.1517 -1.9127 -1.9127 -1.9082 -1.9082 -1.8282 -1.8282 -1.6674 -1.6674 -1.5762 -1.5762 -1.5525 -1.5525 -1.5468 -1.5468 -1.5410 -1.5410 -1.3016 -1.3016 -0.9552 -0.9552 0.9057 0.9057 1.0728 1.0728 2.5323 2.5323 2.8118 2.8118 3.4305 3.4305 4.9283 4.9283 4.9926 4.9926 5.5658 5.5658 6.7275 6.7275 7.2593 7.2593 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.2053 ev ! total energy = -378.89072104 Ry Harris-Foulkes estimate = -378.89072104 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -211.61231828 Ry hartree contribution = 135.74162203 Ry xc contribution = -120.94496439 Ry ewald contribution = -182.07501770 Ry smearing contrib. (-TS) = -0.00004270 Ry convergence has been achieved in 8 iterations Writing output data file Li2ZnSi.save init_run : 2.38s CPU 2.49s WALL ( 1 calls) electrons : 39.72s CPU 40.06s WALL ( 1 calls) Called by init_run: wfcinit : 1.98s CPU 2.01s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 32.74s CPU 32.99s WALL ( 9 calls) sum_band : 5.95s CPU 6.00s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.05s WALL ( 9 calls) newd : 1.00s CPU 1.07s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.25s WALL ( 304 calls) cegterg : 29.81s CPU 29.98s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.68s CPU 0.67s WALL ( 144 calls) addusdens : 0.91s CPU 0.92s WALL ( 9 calls) Called by *egterg: h_psi : 22.30s CPU 22.42s WALL ( 609 calls) s_psi : 1.90s CPU 1.94s WALL ( 609 calls) g_psi : 0.07s CPU 0.07s WALL ( 449 calls) cdiaghg : 3.20s CPU 3.20s WALL ( 577 calls) cegterg:over : 1.10s CPU 1.14s WALL ( 449 calls) cegterg:upda : 1.16s CPU 1.20s WALL ( 449 calls) cegterg:last : 0.38s CPU 0.36s WALL ( 144 calls) cdiaghg:chol : 0.28s CPU 0.20s WALL ( 577 calls) cdiaghg:inve : 0.12s CPU 0.12s WALL ( 577 calls) cdiaghg:para : 0.14s CPU 0.19s WALL ( 1154 calls) Called by h_psi: h_psi:vloc : 19.20s CPU 19.33s WALL ( 609 calls) h_psi:vnl : 3.02s CPU 2.98s WALL ( 609 calls) add_vuspsi : 1.53s CPU 1.53s WALL ( 609 calls) General routines calbec : 1.97s CPU 1.95s WALL ( 753 calls) fft : 0.09s CPU 0.09s WALL ( 173 calls) fftw : 21.53s CPU 21.64s WALL ( 98960 calls) Parallel routines fft_scatter : 6.27s CPU 6.37s WALL ( 99133 calls) PWSCF : 45.90s CPU 47.84s WALL This run was terminated on: 20:16:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=