Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:45:42 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 Cu.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 46 46 12 2896 2896 414 Max 47 47 13 2904 2904 425 Sum 1663 1663 451 104393 104393 15079 bravais-lattice index = 14 lattice parameter (alat) = 7.6498 a.u. unit-cell volume = 738.2528 (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)= 7.649800 celldm(2)= 1.000000 celldm(3)= 1.904251 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 1.904251 ) 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 0.525141 ) 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 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 Li 3.00 6.94100 Li( 1.00) Cu 11.00 63.54600 Cu( 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 ) ( 0.9521257 ) 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 ) ( 0.9521257 ) 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 ) ( 0.9521257 ) 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 ) ( 0.9521257 ) 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 ) ( 0.9521257 ) 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 ) ( 0.9521257 ) 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 ) ( 0.9521257 ) 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 ) ( 0.9521257 ) 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 ) ( 0.9521257 ) 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 ) ( 0.9521257 ) 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 ) ( 0.9521257 ) 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 ) ( 0.9521257 ) 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 0.1750469), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1750469), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1750469), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1750469), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1750469), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1750469), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1750469), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1750469), 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: 104393 G-vectors FFT dimensions: ( 50, 50, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 732, 52) NL pseudopotentials 1.07 Mb ( 366, 192) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2898) G-vector shells 0.01 Mb ( 1187) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.32 Mb ( 732, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.30 Mb ( 192, 2, 52) Arrays for rho mixing 0.92 Mb ( 7500, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 43.98079, renormalised to 44.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 58.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.43E-04, avg # of iterations = 1.9 total cpu time spent up to now is 11.5 secs total energy = -333.09038549 Ry Harris-Foulkes estimate = -333.40944474 Ry estimated scf accuracy < 0.39913541 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-04, avg # of iterations = 3.2 total cpu time spent up to now is 15.9 secs total energy = -333.09688700 Ry Harris-Foulkes estimate = -333.76327335 Ry estimated scf accuracy < 1.79504876 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-04, avg # of iterations = 2.8 total cpu time spent up to now is 19.9 secs total energy = -333.33720022 Ry Harris-Foulkes estimate = -333.34231621 Ry estimated scf accuracy < 0.01223269 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-05, avg # of iterations = 3.4 total cpu time spent up to now is 24.2 secs total energy = -333.34058641 Ry Harris-Foulkes estimate = -333.34110550 Ry estimated scf accuracy < 0.00131379 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-06, avg # of iterations = 4.5 total cpu time spent up to now is 28.5 secs total energy = -333.34077644 Ry Harris-Foulkes estimate = -333.34113191 Ry estimated scf accuracy < 0.00104892 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-06, avg # of iterations = 2.0 total cpu time spent up to now is 32.1 secs total energy = -333.34096187 Ry Harris-Foulkes estimate = -333.34096662 Ry estimated scf accuracy < 0.00002119 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-08, avg # of iterations = 2.9 total cpu time spent up to now is 36.0 secs total energy = -333.34096548 Ry Harris-Foulkes estimate = -333.34096615 Ry estimated scf accuracy < 0.00000201 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 40.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13139 PWs) bands (ev): -39.5715 -39.5715 -39.5498 -39.5498 -39.5323 -39.5323 -39.5109 -39.5109 -4.7792 -4.7792 -4.4845 -4.4845 1.9924 1.9924 2.2044 2.2044 2.3231 2.3231 2.3253 2.3253 2.4536 2.4536 3.3278 3.3278 3.5385 3.5385 3.6902 3.6902 3.7294 3.7294 3.8012 3.8012 4.0316 4.0316 4.5894 4.5894 6.9411 6.9411 6.9499 6.9499 6.9753 6.9753 7.0010 7.0010 8.0307 8.0307 8.9180 8.9180 8.9710 8.9710 10.0915 10.0934 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 0.9205 0.9205 0.8585 0.8585 0.4844 0.4844 0.1242 0.1242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 13049 PWs) bands (ev): -39.5677 -39.5677 -39.5580 -39.5580 -39.5242 -39.5242 -39.5146 -39.5146 -4.7108 -4.7108 -4.5639 -4.5639 2.2337 2.2337 2.2930 2.2930 2.3488 2.3488 2.3611 2.3611 2.4210 2.4210 3.0824 3.0824 3.5667 3.5667 3.6565 3.6565 3.7166 3.7166 3.7721 3.7721 4.0428 4.0428 4.2103 4.2103 6.9548 6.9548 6.9607 6.9607 6.9951 6.9951 7.0068 7.0068 8.2894 8.2894 8.6840 8.6840 9.9156 9.9157 9.9309 9.9309 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 0.8092 0.8092 0.7325 0.7325 0.1794 0.1794 0.0850 0.0850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 13067 PWs) bands (ev): -39.5696 -39.5696 -39.5480 -39.5480 -39.5339 -39.5339 -39.5125 -39.5125 -4.6347 -4.6347 -4.3521 -4.3521 2.0707 2.0707 2.0901 2.0901 2.2034 2.2034 2.3569 2.3569 2.4885 2.4885 3.3403 3.3403 3.5455 3.5455 3.6013 3.6013 3.7269 3.7269 3.7624 3.7624 4.0292 4.0292 4.8015 4.8015 5.4629 5.4629 5.9305 5.9305 6.1233 6.1233 6.6111 6.6111 8.6456 8.6456 9.1168 9.1168 9.5687 9.5687 10.5164 10.5164 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 0.1650 0.1750 ( 13047 PWs) bands (ev): -39.5660 -39.5660 -39.5565 -39.5565 -39.5255 -39.5255 -39.5161 -39.5161 -4.5689 -4.5689 -4.4280 -4.4280 2.1062 2.1062 2.1705 2.1705 2.3835 2.3835 2.4167 2.4167 2.4561 2.4561 3.0682 3.0682 3.5678 3.5678 3.5958 3.5958 3.7315 3.7315 3.7494 3.7494 4.0887 4.0887 4.3941 4.3941 5.6007 5.6007 5.8256 5.8256 6.2296 6.2296 6.4726 6.4726 8.8463 8.8463 9.0730 9.0730 9.9282 9.9282 10.3635 10.3635 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 0.3299-0.0000 ( 13031 PWs) bands (ev): -39.5647 -39.5647 -39.5432 -39.5432 -39.5383 -39.5383 -39.5170 -39.5170 -4.2539 -4.2539 -4.0214 -4.0214 1.5773 1.5773 1.7782 1.7782 2.2606 2.2606 2.5667 2.5667 2.7199 2.7199 3.2338 3.2338 3.4560 3.4560 3.5370 3.5370 3.7404 3.7404 3.8781 3.8781 4.0330 4.0330 4.1183 4.1183 4.6225 4.6225 5.1007 5.1007 5.1311 5.1311 5.6686 5.6686 8.6231 8.6231 8.8444 8.8444 9.1930 9.1930 9.9240 9.9240 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 0.3299 0.1750 ( 13026 PWs) bands (ev): -39.5616 -39.5616 -39.5529 -39.5529 -39.5287 -39.5287 -39.5201 -39.5201 -4.1989 -4.1989 -4.0828 -4.0828 1.6070 1.6070 1.7103 1.7103 2.5252 2.5252 2.6042 2.6042 2.6818 2.6818 2.9999 2.9999 3.5332 3.5332 3.5605 3.5605 3.7223 3.7223 3.7861 3.7861 4.1146 4.1146 4.1450 4.1450 4.6310 4.6310 4.8826 4.8826 5.2250 5.2250 5.5042 5.5042 8.4760 8.4760 8.7595 8.7595 9.6047 9.6047 10.3343 10.3343 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 ( 13000 PWs) bands (ev): -39.5590 -39.5590 -39.5437 -39.5437 -39.5376 -39.5376 -39.5223 -39.5223 -3.8418 -3.8418 -3.7309 -3.7309 0.9617 0.9617 1.3296 1.3296 2.4404 2.4404 2.8425 2.8425 2.9738 2.9738 3.0430 3.0430 3.4528 3.4528 3.5031 3.5031 3.5632 3.5632 3.5900 3.5900 3.7363 3.7363 4.2175 4.2175 4.3841 4.3841 4.4337 4.4337 4.9649 4.9649 5.1679 5.1679 7.8739 7.8739 8.6077 8.6077 9.1748 9.1748 10.3549 10.3549 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 0.1750 ( 13020 PWs) bands (ev): -39.5566 -39.5566 -39.5502 -39.5502 -39.5311 -39.5311 -39.5247 -39.5247 -3.8142 -3.8142 -3.7587 -3.7587 1.0237 1.0237 1.2059 1.2059 2.6174 2.6174 2.8755 2.8755 2.9005 2.9005 2.9659 2.9659 3.5040 3.5040 3.5276 3.5276 3.5738 3.5738 3.5946 3.5946 3.7157 3.7157 3.8817 3.8817 4.5231 4.5231 4.8027 4.8027 4.8319 4.8319 5.1185 5.1185 7.8381 7.8381 8.3934 8.3934 9.2582 9.2582 9.7386 9.7386 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 0.2474-0.0000 ( 13065 PWs) bands (ev): -39.5663 -39.5663 -39.5447 -39.5447 -39.5370 -39.5370 -39.5156 -39.5156 -4.3703 -4.3703 -4.1182 -4.1182 1.8509 1.8509 1.8562 1.8562 2.2056 2.2056 2.4948 2.4948 2.6184 2.6184 3.2839 3.2839 3.4360 3.4360 3.5839 3.5839 3.7366 3.7366 3.8536 3.8536 4.0201 4.0201 4.4391 4.4391 4.9275 4.9275 5.0685 5.0685 5.3547 5.3547 5.5287 5.5287 9.0127 9.0127 9.1385 9.1385 9.9328 9.9328 10.1185 10.1185 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 0.2474 0.1750 ( 13027 PWs) bands (ev): -39.5629 -39.5629 -39.5539 -39.5539 -39.5278 -39.5278 -39.5189 -39.5189 -4.3110 -4.3110 -4.1853 -4.1853 1.8400 1.8400 1.8474 1.8474 2.4824 2.4824 2.5171 2.5171 2.5955 2.5955 3.0238 3.0238 3.5220 3.5220 3.5872 3.5872 3.7232 3.7232 3.7757 3.7757 4.1615 4.1615 4.4113 4.4113 4.8460 4.8460 4.9029 4.9029 5.3163 5.3163 5.4588 5.4588 9.1551 9.1551 9.3618 9.3618 10.0659 10.0659 10.1393 10.1393 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 ( 13032 PWs) bands (ev): -39.5606 -39.5606 -39.5422 -39.5422 -39.5392 -39.5392 -39.5209 -39.5209 -3.9593 -3.9593 -3.7909 -3.7909 1.2458 1.2458 1.5461 1.5461 2.3959 2.3959 2.6866 2.6866 2.8415 2.8415 3.0488 3.0488 3.4310 3.4310 3.5466 3.5466 3.6161 3.6161 3.7007 3.7007 3.7325 3.7325 4.2654 4.2654 4.3356 4.3356 4.3927 4.3927 4.7325 4.7325 5.2774 5.2774 7.7290 7.7290 9.3515 9.3515 10.2067 10.2067 10.4286 10.4287 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 0.1750 ( 13031 PWs) bands (ev): -39.5580 -39.5580 -39.5507 -39.5507 -39.5307 -39.5307 -39.5235 -39.5235 -3.9186 -3.9186 -3.8344 -3.8344 1.3056 1.3056 1.4523 1.4523 2.5647 2.5647 2.6997 2.6997 2.8137 2.8137 2.9540 2.9540 3.4824 3.4824 3.5691 3.5691 3.6182 3.6182 3.6975 3.6975 3.7252 3.7252 3.8992 3.8992 4.4372 4.4372 4.6233 4.6233 4.7521 4.7521 5.1131 5.1131 8.1811 8.1811 9.0009 9.0009 10.1234 10.1234 10.2919 10.2919 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 0.5774-0.0000 ( 13026 PWs) bands (ev): -39.5565 -39.5565 -39.5461 -39.5461 -39.5351 -39.5351 -39.5248 -39.5248 -3.7056 -3.7056 -3.6544 -3.6544 0.9033 0.9033 1.3795 1.3795 2.5103 2.5103 2.7810 2.7810 2.8964 2.8964 2.9843 2.9843 3.3021 3.3021 3.4402 3.4402 3.4794 3.4794 3.5762 3.5762 3.7064 3.7064 4.0429 4.0429 4.1873 4.1873 4.4004 4.4004 4.7561 4.7561 5.1659 5.1659 7.1498 7.1498 9.4720 9.4720 10.2145 10.2145 10.6054 10.6054 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 0.1750 ( 13042 PWs) bands (ev): -39.5547 -39.5547 -39.5499 -39.5499 -39.5314 -39.5314 -39.5266 -39.5266 -3.6925 -3.6925 -3.6666 -3.6666 0.9968 0.9968 1.2314 1.2314 2.5931 2.5931 2.7777 2.7777 2.8762 2.8762 3.0013 3.0013 3.3067 3.3067 3.4674 3.4674 3.4848 3.4848 3.5842 3.5842 3.6913 3.6913 3.8889 3.8889 4.1082 4.1082 4.2996 4.2996 5.0775 5.0775 5.1875 5.1875 7.5876 7.5876 8.8252 8.8252 10.0764 10.0764 10.1435 10.1435 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 = 0.2857 0.4949-0.0000 ( 13024 PWs) bands (ev): -39.5549 -39.5549 -39.5477 -39.5477 -39.5335 -39.5335 -39.5263 -39.5263 -3.6669 -3.6669 -3.6029 -3.6029 0.9886 0.9886 1.6088 1.6088 2.5603 2.5603 2.5920 2.5920 2.6705 2.6705 2.8091 2.8091 3.2289 3.2289 3.4158 3.4158 3.4396 3.4396 3.6043 3.6043 3.6635 3.6635 3.8972 3.8972 4.0788 4.0788 4.2108 4.2108 4.9645 4.9645 5.3723 5.3723 6.4815 6.4815 10.4763 10.4763 11.1366 11.1366 11.3510 11.3510 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 0.1750 ( 13027 PWs) bands (ev): -39.5535 -39.5535 -39.5500 -39.5500 -39.5312 -39.5312 -39.5278 -39.5278 -3.6510 -3.6510 -3.6186 -3.6186 1.1291 1.1291 1.4367 1.4367 2.4567 2.4567 2.4880 2.4880 2.8323 2.8323 2.9164 2.9164 3.2335 3.2335 3.4199 3.4199 3.4531 3.4531 3.5791 3.5791 3.6767 3.6767 3.8939 3.8939 3.9123 3.9123 4.0729 4.0729 5.1684 5.1684 5.3340 5.3340 7.3236 7.3236 9.1481 9.1481 10.4077 10.4077 10.5214 10.5214 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 the Fermi energy is 6.9744 ev ! total energy = -333.34096584 Ry Harris-Foulkes estimate = -333.34096584 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -150.77855088 Ry hartree contribution = 107.22684716 Ry xc contribution = -112.73381430 Ry ewald contribution = -177.05537419 Ry smearing contrib. (-TS) = -0.00007363 Ry convergence has been achieved in 8 iterations Writing output data file Li2CuP.save init_run : 2.08s CPU 2.19s WALL ( 1 calls) electrons : 35.22s CPU 35.61s WALL ( 1 calls) Called by init_run: wfcinit : 1.72s CPU 1.76s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 29.12s CPU 29.43s WALL ( 9 calls) sum_band : 5.17s CPU 5.20s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.94s CPU 0.97s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.21s WALL ( 304 calls) cegterg : 26.68s CPU 26.86s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.67s CPU 0.67s WALL ( 144 calls) addusdens : 0.76s CPU 0.78s WALL ( 9 calls) Called by *egterg: h_psi : 19.76s CPU 19.95s WALL ( 586 calls) s_psi : 1.85s CPU 1.86s WALL ( 586 calls) g_psi : 0.08s CPU 0.06s WALL ( 426 calls) cdiaghg : 3.10s CPU 3.08s WALL ( 554 calls) cegterg:over : 1.01s CPU 1.01s WALL ( 426 calls) cegterg:upda : 0.94s CPU 0.95s WALL ( 426 calls) cegterg:last : 0.27s CPU 0.31s WALL ( 144 calls) cdiaghg:chol : 0.19s CPU 0.19s WALL ( 554 calls) cdiaghg:inve : 0.13s CPU 0.11s WALL ( 554 calls) cdiaghg:para : 0.20s CPU 0.18s WALL ( 1108 calls) Called by h_psi: h_psi:vloc : 16.97s CPU 17.14s WALL ( 586 calls) h_psi:vnl : 2.69s CPU 2.72s WALL ( 586 calls) add_vuspsi : 1.36s CPU 1.38s WALL ( 586 calls) General routines calbec : 1.77s CPU 1.78s WALL ( 730 calls) fft : 0.08s CPU 0.09s WALL ( 173 calls) fftw : 18.86s CPU 19.10s WALL ( 99228 calls) Parallel routines fft_scatter : 5.69s CPU 5.89s WALL ( 99401 calls) PWSCF : 40.83s CPU 43.24s WALL This run was terminated on: 17:46:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=