Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:30 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 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 91 49 14 2639 1055 170 Max 92 50 15 2642 1080 175 Sum 3305 1789 529 95051 38459 6177 bravais-lattice index = 14 lattice parameter (alat) = 11.3591 a.u. unit-cell volume = 977.5208 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 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)= 11.359143 celldm(2)= 1.000000 celldm(3)= 0.666944 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.666944 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.499376 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) N 5.00 14.00670 N( 1.00) 16 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 =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2498961), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.4997921), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.7496882), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.2498961), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.4997921), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.7496882), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.2498961), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.4997921), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.7496882), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.2498961), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.4997921), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.7496882), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.2498961), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.4997921), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.7496882), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.2498961), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.4997921), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.7496882), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 95051 G-vectors FFT dimensions: ( 72, 72, 45) Smooth grid: 38459 G-vectors FFT dimensions: ( 48, 48, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 280, 30) NL pseudopotentials 0.21 Mb ( 140, 96) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2642) G-vector shells 0.01 Mb ( 1182) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 280, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.09 Mb ( 96, 2, 30) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 21.99992, renormalised to 22.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 2.2 secs per-process dynamical memory: 29.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 3.2 secs total energy = -80.67192298 Ry Harris-Foulkes estimate = -81.41951794 Ry estimated scf accuracy < 0.91752338 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-03, avg # of iterations = 3.5 total cpu time spent up to now is 4.9 secs total energy = -81.32908933 Ry Harris-Foulkes estimate = -84.20760825 Ry estimated scf accuracy < 10.97355037 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-03, avg # of iterations = 2.1 total cpu time spent up to now is 6.3 secs total energy = -81.39254702 Ry Harris-Foulkes estimate = -81.63037368 Ry estimated scf accuracy < 3.84259893 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-03, avg # of iterations = 1.0 total cpu time spent up to now is 7.3 secs total energy = -81.27307788 Ry Harris-Foulkes estimate = -81.42608550 Ry estimated scf accuracy < 1.73083883 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-03, avg # of iterations = 1.0 total cpu time spent up to now is 8.4 secs total energy = -81.35363436 Ry Harris-Foulkes estimate = -81.35546526 Ry estimated scf accuracy < 0.03591362 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 4.5 total cpu time spent up to now is 10.0 secs total energy = -81.38473131 Ry Harris-Foulkes estimate = -81.39951517 Ry estimated scf accuracy < 0.32257486 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 1.1 total cpu time spent up to now is 11.0 secs total energy = -81.38483876 Ry Harris-Foulkes estimate = -81.39029778 Ry estimated scf accuracy < 0.02067161 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-05, avg # of iterations = 4.2 total cpu time spent up to now is 12.4 secs total energy = -81.38483033 Ry Harris-Foulkes estimate = -81.40101311 Ry estimated scf accuracy < 0.31674885 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-05, avg # of iterations = 2.2 total cpu time spent up to now is 13.6 secs total energy = -81.39152871 Ry Harris-Foulkes estimate = -81.39077114 Ry estimated scf accuracy < 0.01391639 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-05, avg # of iterations = 1.0 total cpu time spent up to now is 14.7 secs total energy = -81.39079649 Ry Harris-Foulkes estimate = -81.39195199 Ry estimated scf accuracy < 0.04967076 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-05, avg # of iterations = 1.0 total cpu time spent up to now is 15.7 secs total energy = -81.38989220 Ry Harris-Foulkes estimate = -81.39104349 Ry estimated scf accuracy < 0.01900115 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-05, avg # of iterations = 1.0 total cpu time spent up to now is 16.8 secs total energy = -81.39049851 Ry Harris-Foulkes estimate = -81.39049710 Ry estimated scf accuracy < 0.00000971 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-08, avg # of iterations = 6.2 total cpu time spent up to now is 18.7 secs total energy = -81.39099440 Ry Harris-Foulkes estimate = -81.39100203 Ry estimated scf accuracy < 0.00031242 Ry iteration # 14 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-08, avg # of iterations = 1.0 total cpu time spent up to now is 19.8 secs total energy = -81.39099094 Ry Harris-Foulkes estimate = -81.39099520 Ry estimated scf accuracy < 0.00019113 Ry iteration # 15 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-08, avg # of iterations = 1.2 total cpu time spent up to now is 20.8 secs total energy = -81.39099166 Ry Harris-Foulkes estimate = -81.39099152 Ry estimated scf accuracy < 0.00011609 Ry iteration # 16 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-08, avg # of iterations = 1.0 total cpu time spent up to now is 21.9 secs total energy = -81.39098924 Ry Harris-Foulkes estimate = -81.39099176 Ry estimated scf accuracy < 0.00012919 Ry iteration # 17 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-08, avg # of iterations = 1.7 total cpu time spent up to now is 23.0 secs total energy = -81.39098309 Ry Harris-Foulkes estimate = -81.39098970 Ry estimated scf accuracy < 0.00006377 Ry iteration # 18 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-08, avg # of iterations = 4.1 total cpu time spent up to now is 24.4 secs total energy = -81.39098906 Ry Harris-Foulkes estimate = -81.39099009 Ry estimated scf accuracy < 0.00005067 Ry iteration # 19 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-08, avg # of iterations = 1.0 total cpu time spent up to now is 25.4 secs total energy = -81.39098868 Ry Harris-Foulkes estimate = -81.39098920 Ry estimated scf accuracy < 0.00002599 Ry iteration # 20 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-08, avg # of iterations = 1.0 total cpu time spent up to now is 26.5 secs total energy = -81.39098816 Ry Harris-Foulkes estimate = -81.39098875 Ry estimated scf accuracy < 0.00001352 Ry iteration # 21 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-08, avg # of iterations = 1.0 total cpu time spent up to now is 27.5 secs total energy = -81.39098821 Ry Harris-Foulkes estimate = -81.39098833 Ry estimated scf accuracy < 0.00000215 Ry iteration # 22 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.77E-09, avg # of iterations = 2.5 total cpu time spent up to now is 28.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4747 PWs) bands (ev): -14.2748 -14.2748 -14.0376 -14.0376 -13.1729 -13.1729 -13.0692 -13.0692 -3.9679 -3.9679 -3.9437 -3.9437 -3.2453 -3.2453 -3.2083 -3.2083 -2.5537 -2.5537 -2.2782 -2.2782 -2.2709 -2.2709 -1.9806 -1.9806 -1.7910 -1.7910 -1.7566 -1.7566 -1.6840 -1.6840 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 0.0320 0.0320 0.0189 0.0189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2499 ( 4804 PWs) bands (ev): -14.2400 -14.2400 -14.0264 -14.0264 -13.1619 -13.1619 -13.0493 -13.0493 -3.8641 -3.8641 -3.8396 -3.8396 -3.2022 -3.2022 -3.1644 -3.1644 -2.7659 -2.7659 -2.5216 -2.5216 -2.3950 -2.3950 -2.2117 -2.2117 -1.8806 -1.8806 -1.8489 -1.8489 -1.7140 -1.7140 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 0.9944 0.9944 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4998 ( 4800 PWs) bands (ev): -14.1671 -14.1671 -14.0037 -14.0037 -13.1501 -13.1501 -13.0002 -13.0002 -3.5965 -3.5965 -3.5710 -3.5710 -3.1692 -3.1692 -3.1461 -3.1461 -3.1007 -3.1007 -3.0251 -3.0251 -2.6157 -2.6157 -2.5330 -2.5330 -2.0673 -2.0673 -2.0395 -2.0395 -1.7989 -1.7989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7497 ( 4784 PWs) bands (ev): -14.1288 -14.1288 -13.9923 -13.9923 -13.1482 -13.1482 -12.9722 -12.9722 -3.3697 -3.3697 -3.3419 -3.3419 -3.3408 -3.3408 -3.2893 -3.2893 -3.1826 -3.1826 -3.1442 -3.1442 -2.7209 -2.7209 -2.6611 -2.6611 -2.1666 -2.1666 -2.1399 -2.1399 -1.8557 -1.8557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 4792 PWs) bands (ev): -14.2266 -14.2266 -14.0531 -14.0531 -13.1868 -13.1868 -13.1073 -13.1073 -3.8614 -3.8614 -3.6964 -3.6964 -3.3480 -3.3480 -3.0776 -3.0776 -2.5669 -2.5669 -2.3647 -2.3647 -2.2539 -2.2539 -2.0389 -2.0389 -2.0161 -2.0161 -1.8360 -1.8360 -1.7584 -1.7584 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 0.9501 0.9501 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2499 ( 4819 PWs) bands (ev): -14.1965 -14.1965 -14.0409 -14.0409 -13.1702 -13.1702 -13.0863 -13.0863 -3.7640 -3.7640 -3.6454 -3.6454 -3.2928 -3.2928 -3.1276 -3.1276 -2.7499 -2.7499 -2.5113 -2.5113 -2.4549 -2.4549 -2.3043 -2.3043 -1.9265 -1.9265 -1.8424 -1.8424 -1.8365 -1.8365 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 0.9999 0.9999 0.1836 0.1836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.4998 ( 4823 PWs) bands (ev): -14.1342 -14.1342 -14.0161 -14.0161 -13.1444 -13.1444 -13.0361 -13.0361 -3.6137 -3.6137 -3.5144 -3.5144 -3.2877 -3.2877 -3.1961 -3.1961 -3.1613 -3.1613 -2.8374 -2.8374 -2.6122 -2.6122 -2.4753 -2.4753 -2.0291 -2.0291 -1.9933 -1.9933 -1.8432 -1.8432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.7497 ( 4784 PWs) bands (ev): -14.1020 -14.1020 -14.0036 -14.0036 -13.1342 -13.1342 -13.0080 -13.0080 -3.6775 -3.6775 -3.4554 -3.4554 -3.3128 -3.3128 -3.2557 -3.2557 -3.1765 -3.1765 -2.9606 -2.9606 -2.6745 -2.6745 -2.4892 -2.4892 -2.1291 -2.1291 -2.0545 -2.0545 -1.9045 -1.9045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 4804 PWs) bands (ev): -14.1235 -14.1235 -14.1235 -14.1235 -13.1731 -13.1731 -13.1731 -13.1731 -3.6161 -3.6161 -3.6161 -3.6161 -3.0617 -3.0617 -3.0617 -3.0617 -2.6979 -2.6979 -2.6979 -2.6979 -2.1978 -2.1978 -2.1978 -2.1978 -2.0303 -2.0303 -2.0303 -2.0303 -1.7246 -1.7246 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 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2499 ( 4830 PWs) bands (ev): -14.1041 -14.1041 -14.1041 -14.1041 -13.1510 -13.1510 -13.1510 -13.1510 -3.5366 -3.5366 -3.5366 -3.5366 -3.1679 -3.1679 -3.1679 -3.1679 -2.8656 -2.8656 -2.8656 -2.8656 -2.1569 -2.1569 -2.1569 -2.1569 -2.1186 -2.1186 -2.1186 -2.1186 -1.7860 -1.7860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.4998 ( 4834 PWs) bands (ev): -14.0649 -14.0649 -14.0649 -14.0649 -13.1054 -13.1054 -13.1054 -13.1054 -3.4944 -3.4944 -3.4944 -3.4944 -3.3493 -3.3493 -3.3493 -3.3493 -3.1023 -3.1023 -3.1023 -3.1023 -2.2144 -2.2144 -2.2144 -2.2144 -2.0712 -2.0712 -2.0712 -2.0712 -1.9349 -1.9349 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 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.7497 ( 4824 PWs) bands (ev): -14.0451 -14.0451 -14.0451 -14.0451 -13.0819 -13.0819 -13.0819 -13.0819 -3.6774 -3.6774 -3.6774 -3.6774 -3.2429 -3.2429 -3.2429 -3.2429 -3.1937 -3.1937 -3.1937 -3.1937 -2.2178 -2.2178 -2.2178 -2.2178 -2.0505 -2.0505 -2.0505 -2.0505 -2.0241 -2.0241 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 0.0004 0.0004 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 4815 PWs) bands (ev): -14.1843 -14.1843 -14.0566 -14.0566 -13.2070 -13.2070 -13.1454 -13.1454 -3.6555 -3.6555 -3.5787 -3.5787 -3.2770 -3.2770 -3.0679 -3.0679 -2.5794 -2.5794 -2.3887 -2.3887 -2.3421 -2.3421 -2.0576 -2.0576 -2.0413 -2.0413 -1.9819 -1.9819 -1.8942 -1.8942 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 0.9911 0.9911 0.7838 0.7838 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2499 ( 4807 PWs) bands (ev): -14.1586 -14.1586 -14.0446 -14.0446 -13.1850 -13.1850 -13.1219 -13.1219 -3.6041 -3.6041 -3.5783 -3.5783 -3.2819 -3.2819 -3.0555 -3.0555 -2.7234 -2.7234 -2.6212 -2.6212 -2.4518 -2.4518 -2.3771 -2.3771 -1.9616 -1.9616 -1.9232 -1.9232 -1.8946 -1.8946 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 0.9999 0.9999 0.9793 0.9793 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.4998 ( 4824 PWs) bands (ev): -14.1062 -14.1062 -14.0204 -14.0204 -13.1462 -13.1462 -13.0676 -13.0676 -3.7136 -3.7136 -3.4871 -3.4871 -3.4144 -3.4144 -3.0667 -3.0667 -2.9994 -2.9994 -2.9153 -2.9153 -2.5413 -2.5413 -2.5016 -2.5016 -1.9877 -1.9877 -1.9628 -1.9628 -1.9488 -1.9488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.7497 ( 4850 PWs) bands (ev): -14.0794 -14.0794 -14.0082 -14.0082 -13.1285 -13.1285 -13.0376 -13.0376 -3.8228 -3.8228 -3.5896 -3.5896 -3.4495 -3.4495 -3.1420 -3.1420 -3.0684 -3.0684 -2.8665 -2.8665 -2.5324 -2.5324 -2.5200 -2.5200 -2.0288 -2.0288 -2.0040 -2.0040 -1.9826 -1.9826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 4786 PWs) bands (ev): -14.1003 -14.1003 -14.1003 -14.1003 -13.2059 -13.2059 -13.2059 -13.2059 -3.4337 -3.4337 -3.4257 -3.4257 -3.0195 -3.0195 -3.0174 -3.0174 -2.7200 -2.7200 -2.7083 -2.7083 -2.2820 -2.2820 -2.2812 -2.2812 -2.0634 -2.0634 -2.0499 -2.0499 -1.8938 -1.8938 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 0.0420 0.0420 0.0395 0.0395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2499 ( 4822 PWs) bands (ev): -14.0840 -14.0840 -14.0840 -14.0840 -13.1791 -13.1791 -13.1791 -13.1791 -3.4620 -3.4620 -3.4486 -3.4486 -3.0816 -3.0816 -3.0729 -3.0729 -2.8733 -2.8733 -2.8617 -2.8617 -2.2678 -2.2678 -2.2647 -2.2647 -2.1363 -2.1363 -2.1355 -2.1355 -1.8599 -1.8599 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 0.0151 0.0151 0.0121 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.4998 ( 4834 PWs) bands (ev): -14.0512 -14.0512 -14.0512 -14.0512 -13.1237 -13.1237 -13.1237 -13.1237 -3.6530 -3.6530 -3.6330 -3.6330 -3.3156 -3.3156 -3.2931 -3.2931 -2.9271 -2.9271 -2.9223 -2.9223 -2.2660 -2.2660 -2.2577 -2.2577 -2.1323 -2.1323 -2.1250 -2.1250 -1.8735 -1.8735 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 0.0133 0.0133 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.7497 ( 4856 PWs) bands (ev): -14.0347 -14.0347 -14.0347 -14.0347 -13.0951 -13.0951 -13.0951 -13.0951 -3.8035 -3.8035 -3.7861 -3.7861 -3.4279 -3.4279 -3.4079 -3.4079 -2.8783 -2.8783 -2.8734 -2.8734 -2.2509 -2.2509 -2.2376 -2.2376 -2.1314 -2.1314 -2.1178 -2.1178 -1.8891 -1.8891 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 0.0044 0.0044 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 4848 PWs) bands (ev): -14.0753 -14.0753 -14.0753 -14.0753 -13.2405 -13.2405 -13.2405 -13.2405 -3.1523 -3.1523 -3.1523 -3.1523 -2.9060 -2.9060 -2.9060 -2.9060 -2.8125 -2.8125 -2.8125 -2.8125 -2.4896 -2.4896 -2.4896 -2.4896 -2.0553 -2.0553 -2.0553 -2.0553 -2.0242 -2.0242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2499 ( 4808 PWs) bands (ev): -14.0626 -14.0626 -14.0626 -14.0626 -13.2084 -13.2084 -13.2084 -13.2084 -3.3053 -3.3053 -3.3053 -3.3053 -3.1396 -3.1396 -3.1396 -3.1396 -2.7020 -2.7020 -2.7020 -2.7020 -2.4743 -2.4743 -2.4743 -2.4743 -2.0595 -2.0595 -2.0595 -2.0595 -2.0007 -2.0007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.4998 ( 4804 PWs) bands (ev): -14.0369 -14.0369 -14.0369 -14.0369 -13.1425 -13.1425 -13.1425 -13.1425 -3.5914 -3.5914 -3.5914 -3.5914 -3.5272 -3.5272 -3.5272 -3.5272 -2.5559 -2.5559 -2.5559 -2.5559 -2.4431 -2.4431 -2.4431 -2.4431 -2.0440 -2.0440 -2.0440 -2.0440 -1.9365 -1.9365 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 0.9998 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.7497 ( 4824 PWs) bands (ev): -14.0239 -14.0239 -14.0239 -14.0239 -13.1086 -13.1086 -13.1086 -13.1086 -3.7993 -3.7993 -3.7993 -3.7993 -3.6287 -3.6287 -3.6287 -3.6287 -2.4944 -2.4944 -2.4944 -2.4944 -2.4275 -2.4275 -2.4275 -2.4275 -2.0297 -2.0297 -2.0297 -2.0297 -1.9004 -1.9004 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 0.9995 0.9995 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -2.3246 ev ! total energy = -81.39098834 Ry Harris-Foulkes estimate = -81.39098835 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -23.61854174 Ry hartree contribution = 17.50041783 Ry xc contribution = -19.57238285 Ry ewald contribution = -55.70023553 Ry smearing contrib. (-TS) = -0.00024605 Ry convergence has been achieved in 22 iterations Writing output data file SN.save init_run : 0.80s CPU 0.87s WALL ( 1 calls) electrons : 25.92s CPU 26.57s WALL ( 1 calls) Called by init_run: wfcinit : 0.34s CPU 0.35s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 19.35s CPU 19.86s WALL ( 22 calls) sum_band : 5.12s CPU 5.21s WALL ( 22 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 23 calls) v_h : 0.01s CPU 0.01s WALL ( 23 calls) v_xc : 0.13s CPU 0.14s WALL ( 23 calls) newd : 1.20s CPU 1.21s WALL ( 23 calls) mix_rho : 0.11s CPU 0.10s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 1080 calls) cegterg : 17.72s CPU 17.98s WALL ( 528 calls) Called by sum_band: sum_band:bec : 1.14s CPU 1.14s WALL ( 528 calls) addusdens : 0.95s CPU 0.94s WALL ( 22 calls) Called by *egterg: h_psi : 11.65s CPU 12.10s WALL ( 1615 calls) s_psi : 0.62s CPU 0.62s WALL ( 1615 calls) g_psi : 0.04s CPU 0.03s WALL ( 1063 calls) cdiaghg : 4.04s CPU 3.86s WALL ( 1591 calls) cegterg:over : 0.42s CPU 0.45s WALL ( 1063 calls) cegterg:upda : 0.42s CPU 0.38s WALL ( 1063 calls) cegterg:last : 0.20s CPU 0.19s WALL ( 529 calls) cdiaghg:chol : 0.26s CPU 0.25s WALL ( 1591 calls) cdiaghg:inve : 0.06s CPU 0.06s WALL ( 1591 calls) cdiaghg:para : 0.26s CPU 0.27s WALL ( 3182 calls) Called by h_psi: h_psi:vloc : 10.22s CPU 10.62s WALL ( 1615 calls) h_psi:vnl : 1.40s CPU 1.44s WALL ( 1615 calls) add_vuspsi : 0.70s CPU 0.70s WALL ( 1615 calls) General routines calbec : 0.99s CPU 0.98s WALL ( 2143 calls) fft : 0.22s CPU 0.28s WALL ( 697 calls) ffts : 0.01s CPU 0.03s WALL ( 180 calls) fftw : 11.31s CPU 11.68s WALL ( 175924 calls) interpolate : 0.08s CPU 0.10s WALL ( 180 calls) Parallel routines fft_scatter : 5.26s CPU 5.41s WALL ( 176801 calls) PWSCF : 28.58s CPU 30.24s WALL This run was terminated on: 20:56: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=