Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 10: 1:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 91 59 16 5752 3020 424 Max 92 60 17 5758 3044 429 Sum 6583 4293 1167 414339 218211 30697 bravais-lattice index = 14 lattice parameter (alat) = 17.2708 a.u. unit-cell volume = 5352.0243 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 17.270844 celldm(2)= 1.006302 celldm(3)= 1.160806 celldm(4)= -0.327940 celldm(5)= -0.314059 celldm(6)= -0.012880 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.012961 1.006219 0.000000 ) a(3) = ( -0.364561 -0.385403 1.032488 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.012881 0.357899 ) b(2) = ( 0.000000 0.993819 0.370969 ) b(3) = ( 0.000000 0.000000 0.968535 ) PseudoPot. # 1 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 Zn 12.00 65.40900 Zn( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3228448), wk = 0.0740741 k( 3) = ( 0.0000000 0.3312731 0.1236562), wk = 0.0740741 k( 4) = ( 0.0000000 0.3312731 0.4465011), wk = 0.0740741 k( 5) = ( 0.0000000 0.3312731 -0.1991886), wk = 0.0740741 k( 6) = ( 0.3333333 0.0042937 0.1192995), wk = 0.0740741 k( 7) = ( 0.3333333 0.0042937 0.4421444), wk = 0.0740741 k( 8) = ( 0.3333333 0.0042937 -0.2035453), wk = 0.0740741 k( 9) = ( 0.3333333 0.3355669 0.2429557), wk = 0.0740741 k( 10) = ( 0.3333333 0.3355669 0.5658006), wk = 0.0740741 k( 11) = ( 0.3333333 0.3355669 -0.0798891), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3269794 -0.0043567), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3269794 0.3184882), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3269794 -0.3272015), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 414339 G-vectors FFT dimensions: ( 96, 96, 108) Smooth grid: 218211 G-vectors FFT dimensions: ( 75, 75, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 776, 20) NL pseudopotentials 0.20 Mb ( 388, 34) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.04 Mb ( 5758) G-vector shells 0.04 Mb ( 5758) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.95 Mb ( 776, 80) Each subspace H/S matrix 0.00 Mb ( 13, 13) Each matrix 0.02 Mb ( 34, 2, 20) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.001186 starting charge 11.99658, renormalised to 12.00000 negative rho (up, down): 1.186E-03 0.000E+00 Starting wfc are 18 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.1 secs per-process dynamical memory: 31.0 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.79E-04, avg # of iterations = 2.2 negative rho (up, down): 1.678E-03 0.000E+00 total cpu time spent up to now is 8.3 secs total energy = -148.21106878 Ry Harris-Foulkes estimate = -148.25982647 Ry estimated scf accuracy < 0.05735054 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-04, avg # of iterations = 3.0 negative rho (up, down): 1.804E-03 0.000E+00 total cpu time spent up to now is 11.2 secs total energy = -148.22256712 Ry Harris-Foulkes estimate = -148.26070176 Ry estimated scf accuracy < 0.07482028 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-04, avg # of iterations = 2.0 negative rho (up, down): 2.083E-03 0.000E+00 total cpu time spent up to now is 13.8 secs total energy = -148.23907064 Ry Harris-Foulkes estimate = -148.23909684 Ry estimated scf accuracy < 0.00017850 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-06, avg # of iterations = 10.6 negative rho (up, down): 2.243E-03 0.000E+00 total cpu time spent up to now is 18.9 secs total energy = -148.23950259 Ry Harris-Foulkes estimate = -148.23958559 Ry estimated scf accuracy < 0.00015078 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 2.7 negative rho (up, down): 2.215E-03 0.000E+00 total cpu time spent up to now is 21.7 secs total energy = -148.23951770 Ry Harris-Foulkes estimate = -148.23952003 Ry estimated scf accuracy < 0.00000716 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-08, avg # of iterations = 2.1 negative rho (up, down): 2.216E-03 0.000E+00 total cpu time spent up to now is 24.8 secs total energy = -148.23951955 Ry Harris-Foulkes estimate = -148.23951951 Ry estimated scf accuracy < 0.00000202 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 1.0 negative rho (up, down): 2.220E-03 0.000E+00 total cpu time spent up to now is 27.5 secs total energy = -148.23951878 Ry Harris-Foulkes estimate = -148.23951956 Ry estimated scf accuracy < 0.00000205 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 2.3 negative rho (up, down): 2.210E-03 0.000E+00 total cpu time spent up to now is 30.9 secs total energy = -148.23951908 Ry Harris-Foulkes estimate = -148.23951916 Ry estimated scf accuracy < 0.00000055 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-09, avg # of iterations = 3.0 negative rho (up, down): 2.212E-03 0.000E+00 total cpu time spent up to now is 34.3 secs total energy = -148.23951900 Ry Harris-Foulkes estimate = -148.23951938 Ry estimated scf accuracy < 0.00000112 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-09, avg # of iterations = 2.0 negative rho (up, down): 2.212E-03 0.000E+00 total cpu time spent up to now is 37.4 secs total energy = -148.23951908 Ry Harris-Foulkes estimate = -148.23951909 Ry estimated scf accuracy < 0.00000018 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 1.0 negative rho (up, down): 2.212E-03 0.000E+00 total cpu time spent up to now is 40.2 secs total energy = -148.23951908 Ry Harris-Foulkes estimate = -148.23951909 Ry estimated scf accuracy < 0.00000015 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-09, avg # of iterations = 1.0 negative rho (up, down): 2.212E-03 0.000E+00 total cpu time spent up to now is 43.2 secs total energy = -148.23951909 Ry Harris-Foulkes estimate = -148.23951908 Ry estimated scf accuracy < 0.00000015 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 1.0 negative rho (up, down): 2.214E-03 0.000E+00 total cpu time spent up to now is 46.4 secs total energy = -148.23951901 Ry Harris-Foulkes estimate = -148.23951909 Ry estimated scf accuracy < 0.00000015 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.0 negative rho (up, down): 2.214E-03 0.000E+00 total cpu time spent up to now is 50.6 secs total energy = -148.23951904 Ry Harris-Foulkes estimate = -148.23951904 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 1.0 negative rho (up, down): 2.214E-03 0.000E+00 total cpu time spent up to now is 53.8 secs total energy = -148.23951904 Ry Harris-Foulkes estimate = -148.23951904 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-11, avg # of iterations = 1.0 negative rho (up, down): 2.213E-03 0.000E+00 total cpu time spent up to now is 57.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27325 PWs) bands (ev): -9.9910 -9.9910 -9.9910 -9.9910 -9.6355 -9.6355 -9.6355 -9.6355 -9.6355 -9.6355 -5.6891 -5.6891 -0.8124 -0.8124 -0.7418 -0.7418 -0.7145 -0.7145 -0.1583 -0.1583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3228 ( 27278 PWs) bands (ev): -9.9910 -9.9910 -9.9910 -9.9910 -9.6355 -9.6355 -9.6355 -9.6355 -9.6354 -9.6354 -5.6888 -5.6888 -0.8926 -0.8926 -0.7593 -0.7593 -0.7213 -0.7213 0.1290 0.1290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3313 0.1237 ( 27299 PWs) bands (ev): -9.9910 -9.9910 -9.9910 -9.9910 -9.6355 -9.6355 -9.6355 -9.6355 -9.6355 -9.6355 -5.6879 -5.6879 -0.9037 -0.9037 -0.7944 -0.7944 -0.7170 -0.7170 0.1885 0.1885 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3313 0.4465 ( 27284 PWs) bands (ev): -9.9910 -9.9910 -9.9910 -9.9910 -9.6355 -9.6355 -9.6355 -9.6355 -9.6354 -9.6354 -5.6877 -5.6877 -0.8990 -0.8990 -0.8507 -0.8507 -0.7235 -0.7235 0.5508 0.5509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3313-0.1992 ( 27277 PWs) bands (ev): -9.9910 -9.9910 -9.9910 -9.9910 -9.6355 -9.6355 -9.6355 -9.6355 -9.6354 -9.6354 -5.6878 -5.6878 -0.9001 -0.9001 -0.8193 -0.8193 -0.7206 -0.7206 0.2571 0.2571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0043 0.1193 ( 27292 PWs) bands (ev): -9.9910 -9.9910 -9.9910 -9.9910 -9.6355 -9.6355 -9.6355 -9.6355 -9.6354 -9.6354 -5.6878 -5.6878 -0.9046 -0.9046 -0.7930 -0.7930 -0.7193 -0.7193 0.1893 0.1893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0043 0.4421 ( 27281 PWs) bands (ev): -9.9910 -9.9910 -9.9910 -9.9910 -9.6355 -9.6355 -9.6355 -9.6355 -9.6354 -9.6354 -5.6876 -5.6876 -0.8993 -0.8993 -0.8501 -0.8501 -0.7267 -0.7267 0.5528 0.5529 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0043-0.2035 ( 27262 PWs) bands (ev): -9.9910 -9.9910 -9.9910 -9.9910 -9.6355 -9.6355 -9.6354 -9.6354 -9.6354 -9.6354 -5.6877 -5.6877 -0.9004 -0.9004 -0.8202 -0.8202 -0.7236 -0.7236 0.2654 0.2654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3356 0.2430 ( 27290 PWs) bands (ev): -9.9910 -9.9910 -9.9910 -9.9910 -9.6355 -9.6355 -9.6355 -9.6355 -9.6354 -9.6354 -5.6867 -5.6867 -0.8919 -0.8919 -0.8461 -0.8461 -0.7811 -0.7811 0.5633 0.5633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3356 0.5658 ( 27270 PWs) bands (ev): -9.9910 -9.9910 -9.9910 -9.9910 -9.6355 -9.6355 -9.6355 -9.6355 -9.6354 -9.6354 -5.6865 -5.6865 -0.8897 -0.8897 -0.8401 -0.8401 -0.8123 -0.8123 0.7358 0.7358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3356-0.0799 ( 27293 PWs) bands (ev): -9.9910 -9.9910 -9.9910 -9.9910 -9.6355 -9.6355 -9.6355 -9.6355 -9.6354 -9.6354 -5.6866 -5.6866 -0.8922 -0.8922 -0.8349 -0.8349 -0.7888 -0.7888 0.4595 0.4595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3270-0.0044 ( 27263 PWs) bands (ev): -9.9910 -9.9910 -9.9910 -9.9910 -9.6355 -9.6355 -9.6354 -9.6354 -9.6354 -9.6354 -5.6867 -5.6867 -0.8937 -0.8937 -0.8373 -0.8373 -0.7753 -0.7753 0.4309 0.4309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3270 0.3185 ( 27254 PWs) bands (ev): -9.9910 -9.9910 -9.9910 -9.9910 -9.6355 -9.6355 -9.6354 -9.6354 -9.6354 -9.6354 -5.6865 -5.6865 -0.8900 -0.8900 -0.8416 -0.8416 -0.8019 -0.8019 0.6351 0.6351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3270-0.3272 ( 27275 PWs) bands (ev): -9.9910 -9.9910 -9.9910 -9.9910 -9.6355 -9.6355 -9.6355 -9.6355 -9.6354 -9.6354 -5.6865 -5.6865 -0.8898 -0.8898 -0.8412 -0.8412 -0.8036 -0.8036 0.6450 0.6451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -4.6276 ev ! total energy = -148.23951904 Ry Harris-Foulkes estimate = -148.23951904 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -176.69012579 Ry hartree contribution = 98.97038545 Ry xc contribution = -46.98928851 Ry ewald contribution = -23.53049019 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file Zn.save init_run : 1.41s CPU 1.81s WALL ( 1 calls) electrons : 51.91s CPU 54.09s WALL ( 1 calls) Called by init_run: wfcinit : 0.90s CPU 0.94s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 40.55s CPU 40.95s WALL ( 17 calls) sum_band : 8.97s CPU 9.79s WALL ( 17 calls) v_of_rho : 0.40s CPU 0.40s WALL ( 17 calls) v_h : 0.05s CPU 0.04s WALL ( 17 calls) v_xc : 0.36s CPU 0.36s WALL ( 17 calls) newd : 1.48s CPU 2.39s WALL ( 17 calls) mix_rho : 0.31s CPU 0.32s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 490 calls) cegterg : 39.62s CPU 39.89s WALL ( 238 calls) Called by sum_band: sum_band:bec : 0.21s CPU 0.24s WALL ( 238 calls) addusdens : 1.29s CPU 2.07s WALL ( 17 calls) Called by *egterg: h_psi : 32.56s CPU 32.76s WALL ( 890 calls) s_psi : 0.12s CPU 0.15s WALL ( 890 calls) g_psi : 0.05s CPU 0.03s WALL ( 638 calls) cdiaghg : 5.26s CPU 5.20s WALL ( 862 calls) cegterg:over : 0.74s CPU 0.74s WALL ( 638 calls) cegterg:upda : 0.54s CPU 0.63s WALL ( 638 calls) cegterg:last : 0.26s CPU 0.28s WALL ( 247 calls) cdiaghg:chol : 0.26s CPU 0.25s WALL ( 862 calls) cdiaghg:inve : 0.05s CPU 0.06s WALL ( 862 calls) cdiaghg:para : 0.79s CPU 0.72s WALL ( 1724 calls) Called by h_psi: h_psi:vloc : 31.96s CPU 32.24s WALL ( 890 calls) h_psi:vnl : 0.55s CPU 0.48s WALL ( 890 calls) add_vuspsi : 0.21s CPU 0.18s WALL ( 890 calls) General routines calbec : 0.41s CPU 0.39s WALL ( 1128 calls) fft : 1.10s CPU 1.13s WALL ( 521 calls) ffts : 0.21s CPU 0.20s WALL ( 136 calls) fftw : 37.42s CPU 37.58s WALL ( 57356 calls) interpolate : 0.46s CPU 0.46s WALL ( 136 calls) Parallel routines fft_scatter : 26.47s CPU 26.41s WALL ( 58013 calls) PWSCF : 56.05s CPU 59.92s WALL This run was terminated on: 10: 2:20 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=