Program PWSCF v.5.1.1 starts on 23Jul2015 at 20:23: 2 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 19 19 5 2479 2479 367 Max 20 20 6 2502 2502 392 Sum 953 953 269 119597 119597 18145 bravais-lattice index = 14 lattice parameter (alat) = 7.7072 a.u. unit-cell volume = 2502.6238 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.707206 celldm(2)= 1.000000 celldm(3)= 5.467726 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.021671 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.021671 0.999765 0.000000 ) a(3) = ( 0.000000 0.000000 5.467726 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.021676 -0.000000 ) b(2) = ( 0.000000 1.000235 -0.000000 ) b(3) = ( 0.000000 0.000000 0.182891 ) PseudoPot. # 1 for S read from file: /home/autes/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 La read from file: /home/autes/Pseudo/La.rel-pbe-n-nc.UPF MD5 check sum: 6f08dcd1d72f485b2e849640f263b2b9 Pseudo is Norm-conserving + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1253 points, 6 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 l(5) = 3 l(6) = 3 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) La 3.00 138.90550 La( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.4891647 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4998826 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.7338631 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.4891647 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4998826 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.7338631 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.0609638), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000470 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000470 0.0609638), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000940 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000940 0.0609638), wk = 0.0533333 k( 7) = ( 0.2000000 0.0043351 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0043351 0.0609638), wk = 0.0533333 k( 9) = ( 0.2000000 0.2043821 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2043821 0.0609638), wk = 0.0533333 k( 11) = ( 0.2000000 0.4044291 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4044291 0.0609638), wk = 0.0533333 k( 13) = ( 0.2000000 -0.3957588 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.3957588 0.0609638), wk = 0.0533333 k( 15) = ( 0.2000000 -0.1957118 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.1957118 0.0609638), wk = 0.0533333 k( 17) = ( 0.4000000 0.0086703 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0086703 0.0609638), wk = 0.0533333 k( 19) = ( 0.4000000 0.2087173 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2087173 0.0609638), wk = 0.0533333 k( 21) = ( 0.4000000 0.4087642 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4087642 0.0609638), wk = 0.0533333 k( 23) = ( 0.4000000 -0.3914237 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.3914237 0.0609638), wk = 0.0533333 k( 25) = ( 0.4000000 -0.1913767 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.1913767 0.0609638), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 25) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 Dense grid: 119597 G-vectors FFT dimensions: ( 36, 36, 192) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 698, 44) NL pseudopotentials 1.36 Mb ( 349, 256) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2498) G-vector shells 0.01 Mb ( 1259) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.87 Mb ( 698, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.34 Mb ( 256, 2, 44) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 35.96548, renormalised to 36.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 59.7 secs per-process dynamical memory: 49.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 76.3 secs total energy = -105.46749267 Ry Harris-Foulkes estimate = -105.78259589 Ry estimated scf accuracy < 0.75278775 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-03, avg # of iterations = 2.0 total cpu time spent up to now is 87.8 secs total energy = -105.48666925 Ry Harris-Foulkes estimate = -105.54510677 Ry estimated scf accuracy < 0.12191440 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.39E-04, avg # of iterations = 5.2 total cpu time spent up to now is 106.5 secs total energy = -105.52380708 Ry Harris-Foulkes estimate = -105.54716702 Ry estimated scf accuracy < 0.04461722 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 3.6 total cpu time spent up to now is 121.5 secs total energy = -105.53283815 Ry Harris-Foulkes estimate = -105.54293889 Ry estimated scf accuracy < 0.02145801 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.96E-05, avg # of iterations = 8.5 total cpu time spent up to now is 140.8 secs total energy = -105.53760674 Ry Harris-Foulkes estimate = -105.53929006 Ry estimated scf accuracy < 0.00334331 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.29E-06, avg # of iterations = 8.1 total cpu time spent up to now is 161.8 secs total energy = -105.53779663 Ry Harris-Foulkes estimate = -105.53991989 Ry estimated scf accuracy < 0.00399461 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.29E-06, avg # of iterations = 2.7 total cpu time spent up to now is 175.4 secs total energy = -105.53875064 Ry Harris-Foulkes estimate = -105.53876936 Ry estimated scf accuracy < 0.00008183 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-07, avg # of iterations = 5.5 total cpu time spent up to now is 195.3 secs total energy = -105.53881701 Ry Harris-Foulkes estimate = -105.53883309 Ry estimated scf accuracy < 0.00009801 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-07, avg # of iterations = 2.4 total cpu time spent up to now is 207.7 secs total energy = -105.53878697 Ry Harris-Foulkes estimate = -105.53883079 Ry estimated scf accuracy < 0.00008338 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.27E-07, avg # of iterations = 2.0 total cpu time spent up to now is 220.1 secs total energy = -105.53880579 Ry Harris-Foulkes estimate = -105.53880644 Ry estimated scf accuracy < 0.00000140 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.88E-09, avg # of iterations = 4.9 total cpu time spent up to now is 238.5 secs total energy = -105.53880699 Ry Harris-Foulkes estimate = -105.53880717 Ry estimated scf accuracy < 0.00000074 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-09, avg # of iterations = 1.7 total cpu time spent up to now is 248.8 secs total energy = -105.53880691 Ry Harris-Foulkes estimate = -105.53880705 Ry estimated scf accuracy < 0.00000025 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.89E-10, avg # of iterations = 3.1 total cpu time spent up to now is 263.4 secs total energy = -105.53880700 Ry Harris-Foulkes estimate = -105.53880703 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 3.2 total cpu time spent up to now is 278.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14971 PWs) bands (ev): -10.7693 -10.7693 -10.7692 -10.7692 -10.6649 -10.6649 -10.6648 -10.6648 -1.1231 -1.1231 -1.1129 -1.1129 -0.8366 -0.8366 -0.8322 -0.8322 -0.0656 -0.0656 -0.0656 -0.0656 -0.0054 -0.0054 -0.0054 -0.0054 0.0921 0.0921 0.0922 0.0922 0.2343 0.2343 0.2343 0.2343 1.0084 1.0084 1.0084 1.0084 2.6170 2.6170 2.6171 2.6171 3.1450 3.1451 3.5366 3.5366 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0610 ( 14983 PWs) bands (ev): -10.7693 -10.7693 -10.7693 -10.7693 -10.6649 -10.6649 -10.6649 -10.6649 -1.1205 -1.1205 -1.1155 -1.1155 -0.8355 -0.8355 -0.8333 -0.8333 -0.0656 -0.0656 -0.0656 -0.0656 -0.0054 -0.0054 -0.0054 -0.0054 0.0921 0.0921 0.0922 0.0922 0.2343 0.2343 0.2343 0.2343 1.0084 1.0084 1.0084 1.0084 2.6170 2.6170 2.6171 2.6171 3.2141 3.2141 3.3980 3.3980 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 14953 PWs) bands (ev): -10.5680 -10.5680 -10.5680 -10.5680 -10.4900 -10.4900 -10.4900 -10.4900 -1.3293 -1.3293 -1.3290 -1.3290 -1.2237 -1.2237 -1.2186 -1.2186 -1.0173 -1.0173 -1.0155 -1.0155 -0.7866 -0.7866 -0.7863 -0.7863 -0.6906 -0.6906 -0.6884 -0.6884 -0.6196 -0.6196 -0.6192 -0.6192 2.2549 2.2549 2.2558 2.2558 3.4089 3.4089 3.5940 3.5941 3.6074 3.6074 3.6953 3.6953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.0610 ( 14951 PWs) bands (ev): -10.5680 -10.5680 -10.5680 -10.5680 -10.4900 -10.4900 -10.4900 -10.4900 -1.3292 -1.3292 -1.3291 -1.3291 -1.2224 -1.2224 -1.2198 -1.2198 -1.0169 -1.0169 -1.0159 -1.0159 -0.7866 -0.7866 -0.7864 -0.7864 -0.6901 -0.6901 -0.6889 -0.6889 -0.6195 -0.6195 -0.6193 -0.6193 2.2551 2.2551 2.2556 2.2556 3.4669 3.4669 3.5788 3.5789 3.6096 3.6097 3.6436 3.6437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4001-0.0000 ( 14929 PWs) bands (ev): -10.2123 -10.2123 -10.2123 -10.2123 -10.1873 -10.1873 -10.1873 -10.1873 -2.3855 -2.3855 -2.3853 -2.3853 -2.3131 -2.3131 -2.3128 -2.3128 -1.5783 -1.5783 -1.5783 -1.5783 -1.5160 -1.5160 -1.5160 -1.5160 -1.1397 -1.1397 -1.1369 -1.1369 -1.0087 -1.0087 -1.0069 -1.0069 3.9330 3.9330 3.9871 3.9871 4.0572 4.0572 4.2903 4.2903 4.6481 4.6481 4.6569 4.6569 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 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 0.4001 0.0610 ( 14934 PWs) bands (ev): -10.2123 -10.2123 -10.2123 -10.2123 -10.1873 -10.1873 -10.1873 -10.1873 -2.3854 -2.3854 -2.3853 -2.3853 -2.3130 -2.3130 -2.3129 -2.3129 -1.5783 -1.5783 -1.5783 -1.5783 -1.5160 -1.5160 -1.5160 -1.5160 -1.1390 -1.1390 -1.1376 -1.1376 -1.0082 -1.0082 -1.0074 -1.0074 3.9401 3.9401 3.9620 3.9620 4.1196 4.1196 4.2294 4.2294 4.6502 4.6502 4.6546 4.6546 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 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 = 0.2000 0.0043-0.0000 ( 14953 PWs) bands (ev): -10.5680 -10.5680 -10.5680 -10.5680 -10.4900 -10.4900 -10.4900 -10.4900 -1.3293 -1.3293 -1.3290 -1.3290 -1.2237 -1.2237 -1.2186 -1.2186 -1.0173 -1.0173 -1.0155 -1.0155 -0.7866 -0.7866 -0.7863 -0.7863 -0.6906 -0.6906 -0.6884 -0.6884 -0.6196 -0.6196 -0.6192 -0.6192 2.2549 2.2549 2.2558 2.2558 3.4089 3.4089 3.5939 3.5942 3.6074 3.6075 3.6951 3.6953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0043 0.0610 ( 14951 PWs) bands (ev): -10.5680 -10.5680 -10.5680 -10.5680 -10.4900 -10.4900 -10.4900 -10.4900 -1.3292 -1.3292 -1.3291 -1.3291 -1.2224 -1.2224 -1.2198 -1.2198 -1.0169 -1.0169 -1.0159 -1.0159 -0.7866 -0.7866 -0.7864 -0.7864 -0.6901 -0.6901 -0.6889 -0.6889 -0.6195 -0.6195 -0.6193 -0.6193 2.2551 2.2551 2.2556 2.2556 3.4669 3.4669 3.5788 3.5788 3.6096 3.6097 3.6436 3.6437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2044-0.0000 ( 14974 PWs) bands (ev): -10.4509 -10.4509 -10.4509 -10.4509 -10.3892 -10.3892 -10.3892 -10.3892 -1.8567 -1.8567 -1.8567 -1.8567 -1.6944 -1.6944 -1.6935 -1.6935 -1.0376 -1.0376 -1.0329 -1.0329 -0.9279 -0.9279 -0.9256 -0.9256 -0.7479 -0.7479 -0.7478 -0.7478 -0.6050 -0.6050 -0.6050 -0.6050 2.8531 2.8531 2.8536 2.8536 3.4723 3.4723 3.4725 3.4725 3.6677 3.6677 3.9819 3.9819 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 0.5084 0.5084 0.4986 0.4986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2044 0.0610 ( 14983 PWs) bands (ev): -10.4509 -10.4509 -10.4509 -10.4509 -10.3892 -10.3892 -10.3892 -10.3892 -1.8567 -1.8567 -1.8567 -1.8567 -1.6942 -1.6942 -1.6937 -1.6937 -1.0364 -1.0364 -1.0341 -1.0341 -0.9273 -0.9273 -0.9262 -0.9262 -0.7479 -0.7479 -0.7478 -0.7478 -0.6050 -0.6050 -0.6050 -0.6050 2.8532 2.8532 2.8535 2.8535 3.4723 3.4723 3.4724 3.4725 3.7247 3.7247 3.8720 3.8720 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 0.5059 0.5059 0.5010 0.5010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4044-0.0000 ( 14961 PWs) bands (ev): -10.3147 -10.3147 -10.3146 -10.3146 -10.2902 -10.2902 -10.2902 -10.2902 -2.0375 -2.0375 -2.0373 -2.0373 -2.0310 -2.0310 -2.0307 -2.0307 -1.2857 -1.2857 -1.2852 -1.2852 -1.2355 -1.2355 -1.2354 -1.2354 -0.9143 -0.9143 -0.9125 -0.9125 -0.8594 -0.8594 -0.8587 -0.8587 2.7545 2.7545 2.7598 2.7598 3.6064 3.6064 3.6500 3.6500 4.9349 4.9349 5.1475 5.1482 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 0.9993 0.9993 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4044 0.0610 ( 14960 PWs) bands (ev): -10.3147 -10.3147 -10.3147 -10.3147 -10.2902 -10.2902 -10.2902 -10.2902 -2.0374 -2.0374 -2.0373 -2.0373 -2.0309 -2.0309 -2.0308 -2.0308 -1.2856 -1.2856 -1.2853 -1.2853 -1.2355 -1.2355 -1.2354 -1.2354 -0.9138 -0.9138 -0.9130 -0.9130 -0.8592 -0.8592 -0.8588 -0.8588 2.7558 2.7558 2.7585 2.7585 3.6172 3.6172 3.6390 3.6390 4.9633 4.9634 5.0472 5.0473 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 0.9992 0.9992 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3958 0.0000 ( 14938 PWs) bands (ev): -10.3464 -10.3464 -10.3464 -10.3464 -10.3253 -10.3253 -10.3253 -10.3253 -2.0172 -2.0172 -2.0171 -2.0171 -1.9920 -1.9920 -1.9915 -1.9915 -1.2350 -1.2350 -1.2344 -1.2344 -1.1303 -1.1303 -1.1300 -1.1300 -0.9078 -0.9078 -0.9059 -0.9059 -0.7917 -0.7917 -0.7907 -0.7907 2.7523 2.7523 2.7582 2.7582 3.5037 3.5037 3.5435 3.5435 4.8482 4.8482 5.0588 5.0589 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 0.9994 0.9994 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3958 0.0610 ( 14923 PWs) bands (ev): -10.3464 -10.3464 -10.3464 -10.3464 -10.3253 -10.3253 -10.3253 -10.3253 -2.0172 -2.0172 -2.0171 -2.0171 -1.9919 -1.9919 -1.9916 -1.9916 -1.2349 -1.2349 -1.2346 -1.2346 -1.1302 -1.1302 -1.1300 -1.1300 -0.9074 -0.9074 -0.9064 -0.9064 -0.7914 -0.7914 -0.7909 -0.7909 2.7537 2.7537 2.7567 2.7567 3.5136 3.5136 3.5335 3.5335 4.8799 4.8800 4.9692 4.9693 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 0.9993 0.9993 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1957-0.0000 ( 14916 PWs) bands (ev): -10.5021 -10.5021 -10.5021 -10.5021 -10.4406 -10.4406 -10.4406 -10.4406 -1.8069 -1.8069 -1.8068 -1.8068 -1.6576 -1.6576 -1.6565 -1.6565 -1.0050 -1.0050 -1.0002 -1.0002 -0.8857 -0.8857 -0.8831 -0.8831 -0.5594 -0.5594 -0.5593 -0.5593 -0.4543 -0.4543 -0.4541 -0.4541 2.7430 2.7430 2.7441 2.7441 3.3346 3.3346 3.3353 3.3353 3.6288 3.6288 3.9412 3.9412 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 0.9997 0.9997 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1957 0.0610 ( 14924 PWs) bands (ev): -10.5021 -10.5021 -10.5021 -10.5021 -10.4406 -10.4406 -10.4406 -10.4406 -1.8069 -1.8069 -1.8068 -1.8068 -1.6573 -1.6573 -1.6568 -1.6568 -1.0038 -1.0038 -1.0014 -1.0014 -0.8850 -0.8850 -0.8837 -0.8837 -0.5594 -0.5594 -0.5593 -0.5593 -0.4542 -0.4542 -0.4542 -0.4542 2.7433 2.7433 2.7438 2.7438 3.3348 3.3348 3.3351 3.3351 3.6857 3.6857 3.8326 3.8326 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 0.9997 0.9997 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0087-0.0000 ( 14929 PWs) bands (ev): -10.2123 -10.2123 -10.2123 -10.2123 -10.1873 -10.1873 -10.1873 -10.1873 -2.3855 -2.3855 -2.3853 -2.3853 -2.3131 -2.3131 -2.3128 -2.3128 -1.5783 -1.5783 -1.5783 -1.5783 -1.5160 -1.5160 -1.5160 -1.5160 -1.1397 -1.1397 -1.1369 -1.1369 -1.0087 -1.0087 -1.0069 -1.0069 3.9330 3.9330 3.9871 3.9871 4.0572 4.0572 4.2903 4.2903 4.6481 4.6481 4.6569 4.6569 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 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 = 0.4000 0.0087 0.0610 ( 14934 PWs) bands (ev): -10.2123 -10.2123 -10.2123 -10.2123 -10.1873 -10.1873 -10.1873 -10.1873 -2.3854 -2.3854 -2.3853 -2.3853 -2.3130 -2.3130 -2.3129 -2.3129 -1.5783 -1.5783 -1.5783 -1.5783 -1.5160 -1.5160 -1.5160 -1.5160 -1.1390 -1.1390 -1.1376 -1.1376 -1.0082 -1.0082 -1.0074 -1.0074 3.9401 3.9401 3.9620 3.9620 4.1196 4.1196 4.2294 4.2294 4.6501 4.6502 4.6545 4.6546 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 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 = 0.4000 0.2087-0.0000 ( 14961 PWs) bands (ev): -10.3147 -10.3147 -10.3146 -10.3146 -10.2902 -10.2902 -10.2902 -10.2902 -2.0375 -2.0375 -2.0373 -2.0373 -2.0310 -2.0310 -2.0307 -2.0307 -1.2857 -1.2857 -1.2852 -1.2852 -1.2355 -1.2355 -1.2354 -1.2354 -0.9143 -0.9143 -0.9125 -0.9125 -0.8594 -0.8594 -0.8587 -0.8587 2.7545 2.7545 2.7598 2.7598 3.6064 3.6064 3.6500 3.6500 4.9349 4.9349 5.1482 5.1485 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 0.9993 0.9993 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2087 0.0610 ( 14960 PWs) bands (ev): -10.3147 -10.3147 -10.3147 -10.3147 -10.2902 -10.2902 -10.2902 -10.2902 -2.0374 -2.0374 -2.0373 -2.0373 -2.0309 -2.0309 -2.0308 -2.0308 -1.2856 -1.2856 -1.2853 -1.2853 -1.2355 -1.2355 -1.2354 -1.2354 -0.9138 -0.9138 -0.9130 -0.9130 -0.8592 -0.8592 -0.8588 -0.8588 2.7558 2.7558 2.7585 2.7585 3.6172 3.6172 3.6390 3.6390 4.9633 4.9633 5.0473 5.0473 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 0.9992 0.9992 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4088-0.0000 ( 14916 PWs) bands (ev): -10.5036 -10.5036 -10.5036 -10.5036 -10.4915 -10.4915 -10.4915 -10.4915 -1.2798 -1.2798 -1.2791 -1.2791 -1.1734 -1.1734 -1.1732 -1.1732 -0.8510 -0.8510 -0.8509 -0.8509 -0.7887 -0.7887 -0.7885 -0.7885 -0.7278 -0.7278 -0.7271 -0.7271 -0.5296 -0.5296 -0.5286 -0.5286 1.8953 1.8953 1.8966 1.8966 2.3276 2.3276 2.3321 2.3321 5.3080 5.3081 5.3827 5.3829 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4088 0.0610 ( 14911 PWs) bands (ev): -10.5036 -10.5036 -10.5036 -10.5036 -10.4915 -10.4915 -10.4915 -10.4915 -1.2797 -1.2797 -1.2793 -1.2793 -1.1733 -1.1733 -1.1733 -1.1733 -0.8510 -0.8510 -0.8509 -0.8509 -0.7887 -0.7887 -0.7886 -0.7886 -0.7276 -0.7276 -0.7273 -0.7273 -0.5293 -0.5293 -0.5288 -0.5288 1.8956 1.8956 1.8963 1.8963 2.3288 2.3288 2.3310 2.3310 5.3197 5.3199 5.3459 5.3485 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3914-0.0000 ( 14920 PWs) bands (ev): -10.5204 -10.5204 -10.5204 -10.5204 -10.5122 -10.5122 -10.5122 -10.5122 -1.3126 -1.3126 -1.3119 -1.3119 -1.2622 -1.2622 -1.2621 -1.2621 -0.7203 -0.7203 -0.7199 -0.7199 -0.6666 -0.6666 -0.6664 -0.6664 -0.6289 -0.6289 -0.6286 -0.6286 -0.5465 -0.5465 -0.5459 -0.5459 1.8849 1.8849 1.8873 1.8873 2.2817 2.2817 2.2855 2.2855 5.2403 5.2405 5.3358 5.3363 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3914 0.0610 ( 14942 PWs) bands (ev): -10.5204 -10.5204 -10.5204 -10.5204 -10.5122 -10.5122 -10.5122 -10.5122 -1.3124 -1.3124 -1.3121 -1.3121 -1.2622 -1.2622 -1.2621 -1.2621 -0.7202 -0.7202 -0.7200 -0.7200 -0.6666 -0.6666 -0.6664 -0.6664 -0.6288 -0.6288 -0.6287 -0.6287 -0.5464 -0.5464 -0.5460 -0.5460 1.8855 1.8855 1.8867 1.8867 2.2827 2.2827 2.2846 2.2846 5.2562 5.2562 5.2969 5.2969 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 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1914-0.0000 ( 14938 PWs) bands (ev): -10.3464 -10.3464 -10.3464 -10.3464 -10.3253 -10.3253 -10.3253 -10.3253 -2.0172 -2.0172 -2.0171 -2.0171 -1.9920 -1.9920 -1.9915 -1.9915 -1.2350 -1.2350 -1.2344 -1.2344 -1.1303 -1.1303 -1.1300 -1.1300 -0.9078 -0.9078 -0.9059 -0.9059 -0.7917 -0.7917 -0.7907 -0.7907 2.7523 2.7523 2.7582 2.7582 3.5037 3.5037 3.5435 3.5435 4.8482 4.8482 5.0575 5.0577 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 0.9994 0.9994 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1914 0.0610 ( 14923 PWs) bands (ev): -10.3464 -10.3464 -10.3464 -10.3464 -10.3253 -10.3253 -10.3253 -10.3253 -2.0172 -2.0172 -2.0171 -2.0171 -1.9919 -1.9919 -1.9916 -1.9916 -1.2349 -1.2349 -1.2346 -1.2346 -1.1302 -1.1302 -1.1300 -1.1300 -0.9074 -0.9074 -0.9064 -0.9064 -0.7914 -0.7914 -0.7909 -0.7909 2.7537 2.7537 2.7567 2.7567 3.5136 3.5136 3.5335 3.5335 4.8800 4.8800 4.9691 4.9692 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 0.9993 0.9993 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.8535 ev ! total energy = -105.53880702 Ry Harris-Foulkes estimate = -105.53880703 Ry estimated scf accuracy < 8.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -129.81557950 Ry hartree contribution = 77.42736706 Ry xc contribution = -36.94720981 Ry ewald contribution = -16.20315385 Ry smearing contrib. (-TS) = -0.00023092 Ry convergence has been achieved in 14 iterations Writing output data file LaS.save init_run : 18.18s CPU 37.14s WALL ( 1 calls) electrons : 214.05s CPU 218.87s WALL ( 1 calls) Called by init_run: wfcinit : 8.26s CPU 9.04s WALL ( 1 calls) potinit : 0.42s CPU 3.07s WALL ( 1 calls) Called by electrons: c_bands : 185.56s CPU 186.97s WALL ( 14 calls) sum_band : 22.06s CPU 23.17s WALL ( 14 calls) v_of_rho : 0.29s CPU 1.83s WALL ( 15 calls) v_h : 0.01s CPU 0.02s WALL ( 15 calls) v_xc : 0.27s CPU 0.82s WALL ( 15 calls) newd : 6.04s CPU 6.53s WALL ( 15 calls) mix_rho : 0.27s CPU 1.63s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.99s CPU 1.16s WALL ( 754 calls) cegterg : 166.56s CPU 167.53s WALL ( 364 calls) Called by sum_band: sum_band:bec : 1.16s CPU 1.27s WALL ( 364 calls) addusdens : 1.62s CPU 1.63s WALL ( 14 calls) Called by *egterg: h_psi : 110.97s CPU 112.37s WALL ( 1833 calls) s_psi : 15.40s CPU 15.45s WALL ( 1833 calls) g_psi : 0.34s CPU 0.34s WALL ( 1443 calls) cdiaghg : 21.34s CPU 21.24s WALL ( 1807 calls) cegterg:over : 11.21s CPU 10.71s WALL ( 1443 calls) cegterg:upda : 4.72s CPU 5.28s WALL ( 1443 calls) cegterg:last : 2.30s CPU 2.47s WALL ( 402 calls) Called by h_psi: h_psi:vloc : 75.50s CPU 76.21s WALL ( 1833 calls) h_psi:vnl : 35.23s CPU 35.81s WALL ( 1833 calls) add_vuspsi : 15.31s CPU 15.93s WALL ( 1833 calls) General routines calbec : 25.66s CPU 25.47s WALL ( 2197 calls) fft : 0.53s CPU 2.42s WALL ( 281 calls) fftw : 84.10s CPU 84.57s WALL ( 239504 calls) Parallel routines fft_scatter : 55.60s CPU 55.37s WALL ( 239785 calls) PWSCF : 4m 0.55s CPU 4m52.41s WALL This run was terminated on: 20:27:53 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=