Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:34:12 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 66 38 10 3456 1521 222 Max 67 39 11 3461 1541 231 Sum 2395 1393 379 124501 55079 8161 bravais-lattice index = 14 lattice parameter (alat) = 10.3368 a.u. unit-cell volume = 1264.2707 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 10.336801 celldm(2)= 1.000000 celldm(3)= 1.321755 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 1.321755 ) 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 0.756570 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ca 10.00 40.07800 Ca( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 ) ( 0.6608775 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6608775 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6608775 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6608775 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 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 ) ( 0.6608775 ) isym = 10 inv. 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 ) ( 0.6608775 ) isym = 11 inv. 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 inv. 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 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 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 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 10 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 0.2521899), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2521899), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2521899), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2521899), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2521899), wk = 0.1600000 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 = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 124501 G-vectors FFT dimensions: ( 60, 60, 80) Smooth grid: 55079 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 388, 116) NL pseudopotentials 0.94 Mb ( 194, 316) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3459) G-vector shells 0.01 Mb ( 1683) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.75 Mb ( 388, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 1.12 Mb ( 316, 2, 116) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 95.97947, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.7 total cpu time spent up to now is 13.6 secs total energy = -581.66325079 Ry Harris-Foulkes estimate = -584.61317259 Ry estimated scf accuracy < 3.95820705 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-03, avg # of iterations = 6.6 total cpu time spent up to now is 22.8 secs total energy = -581.16892515 Ry Harris-Foulkes estimate = -586.00973996 Ry estimated scf accuracy < 12.59279301 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-03, avg # of iterations = 4.7 total cpu time spent up to now is 29.5 secs total energy = -583.93742459 Ry Harris-Foulkes estimate = -584.02391034 Ry estimated scf accuracy < 0.26616998 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-04, avg # of iterations = 5.7 total cpu time spent up to now is 35.5 secs total energy = -583.90939195 Ry Harris-Foulkes estimate = -583.96331770 Ry estimated scf accuracy < 0.10952053 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 9.9 total cpu time spent up to now is 44.2 secs total energy = -583.92766421 Ry Harris-Foulkes estimate = -583.92948313 Ry estimated scf accuracy < 0.00425094 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 4.43E-06, avg # of iterations = 8.3 total cpu time spent up to now is 53.7 secs total energy = -583.93029442 Ry Harris-Foulkes estimate = -583.93059871 Ry estimated scf accuracy < 0.00047684 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-07, avg # of iterations = 6.9 total cpu time spent up to now is 61.3 secs total energy = -583.93043166 Ry Harris-Foulkes estimate = -583.93049264 Ry estimated scf accuracy < 0.00017426 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 4.0 total cpu time spent up to now is 66.4 secs total energy = -583.93043829 Ry Harris-Foulkes estimate = -583.93045886 Ry estimated scf accuracy < 0.00004011 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-08, avg # of iterations = 3.9 total cpu time spent up to now is 72.1 secs total energy = -583.93044626 Ry Harris-Foulkes estimate = -583.93045052 Ry estimated scf accuracy < 0.00000725 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-09, avg # of iterations = 4.1 total cpu time spent up to now is 78.1 secs total energy = -583.93044856 Ry Harris-Foulkes estimate = -583.93044899 Ry estimated scf accuracy < 0.00000071 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-10, avg # of iterations = 3.7 total cpu time spent up to now is 83.9 secs total energy = -583.93044878 Ry Harris-Foulkes estimate = -583.93044879 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-11, avg # of iterations = 4.3 total cpu time spent up to now is 91.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6929 PWs) bands (ev): -33.8985 -33.8985 -33.8975 -33.8975 -32.0441 -32.0441 -32.0274 -32.0274 -15.1694 -15.1694 -15.1582 -15.1582 -14.8302 -14.8302 -14.8281 -14.8281 -14.7378 -14.7378 -14.6809 -14.6809 -13.4726 -13.4726 -13.4570 -13.4570 -13.1734 -13.1734 -13.1595 -13.1595 -13.0432 -13.0432 -12.7747 -12.7747 -11.5043 -11.5043 -10.8675 -10.8675 -9.9024 -9.9024 -9.8979 -9.8979 -9.8124 -9.8124 -9.7178 -9.7178 -9.6995 -9.6995 -9.6539 -9.6539 0.5186 0.5186 1.0282 1.0282 2.5845 2.5845 2.5869 2.5869 2.6881 2.6881 2.8706 2.8706 3.1883 3.1883 3.1903 3.1903 3.7274 3.7274 3.7289 3.7289 4.3483 4.3483 4.4918 4.4918 4.4998 4.4998 5.1670 5.1670 5.1731 5.1731 5.1887 5.1887 5.7789 5.7789 5.7917 5.7917 5.8777 5.8777 5.9005 5.9005 6.4638 6.4638 6.4824 6.4824 6.6300 6.6300 6.7057 6.7057 9.2641 9.2641 10.7650 10.7650 11.0818 11.0818 11.0882 11.0882 11.2479 11.2479 11.2571 11.2571 11.9598 11.9598 12.0199 12.0199 12.0242 12.0242 12.3612 12.3616 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2522 ( 6894 PWs) bands (ev): -33.8982 -33.8982 -33.8977 -33.8977 -32.0400 -32.0400 -32.0316 -32.0316 -15.1665 -15.1665 -15.1609 -15.1609 -14.8295 -14.8295 -14.8285 -14.8285 -14.7250 -14.7250 -14.6966 -14.6966 -13.4426 -13.4426 -13.4420 -13.4420 -13.1423 -13.1423 -13.1149 -13.1149 -13.0772 -13.0772 -12.9235 -12.9235 -11.3081 -11.3081 -10.9957 -10.9957 -9.8554 -9.8554 -9.8469 -9.8469 -9.7814 -9.7814 -9.7632 -9.7632 -9.7478 -9.7478 -9.6995 -9.6995 0.6091 0.6091 0.8650 0.8650 2.7038 2.7038 2.7064 2.7064 2.8667 2.8667 2.9762 2.9762 2.9915 2.9915 2.9940 2.9940 3.9141 3.9141 3.9158 3.9158 4.2647 4.2647 4.2700 4.2700 4.4144 4.4144 4.7767 4.7767 5.3765 5.3765 5.3930 5.3930 5.6522 5.6522 5.6692 5.6692 6.0442 6.0442 6.0634 6.0634 6.3254 6.3254 6.3443 6.3443 6.6487 6.6487 6.6866 6.6866 9.7461 9.7461 10.4618 10.4618 11.1401 11.1401 11.1476 11.1476 11.2197 11.2197 11.2285 11.2285 12.0858 12.0865 12.0922 12.0926 12.1889 12.1914 12.2476 12.2501 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 6879 PWs) bands (ev): -33.8981 -33.8981 -33.8973 -33.8973 -32.0445 -32.0445 -32.0278 -32.0278 -15.1741 -15.1651 -15.1595 -15.1584 -14.8340 -14.8339 -14.8294 -14.8292 -14.7361 -14.7230 -14.6846 -14.6839 -13.4760 -13.4673 -13.4624 -13.4605 -13.1855 -13.1851 -13.1604 -13.1448 -13.0459 -13.0454 -12.7775 -12.7727 -11.3895 -11.3889 -10.9644 -10.9554 -9.9056 -9.9055 -9.8734 -9.8723 -9.8030 -9.8020 -9.7976 -9.7961 -9.7047 -9.7043 -9.6408 -9.6398 0.7459 0.7460 1.1375 1.1383 2.4495 2.4512 2.6723 2.6738 2.7380 2.7382 2.9327 2.9364 3.2619 3.2620 3.3303 3.3306 3.8271 3.8288 3.8477 3.8480 4.0310 4.0337 4.4904 4.4916 4.7128 4.7128 5.0186 5.0190 5.1204 5.1220 5.1448 5.1495 5.3852 5.3873 5.7097 5.7101 5.7849 5.7849 5.8618 5.8642 6.3637 6.3642 6.3953 6.3972 6.4341 6.4382 6.5503 6.5530 9.7876 9.7882 10.8600 10.8605 10.9187 10.9227 11.0493 11.0514 11.1414 11.1428 11.2468 11.2476 11.8980 11.9005 12.0219 12.0233 12.0313 12.0354 12.2930 12.2945 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2522 ( 6872 PWs) bands (ev): -33.8979 -33.8979 -33.8975 -33.8975 -32.0403 -32.0403 -32.0319 -32.0319 -15.1702 -15.1640 -15.1624 -15.1612 -14.8331 -14.8331 -14.8307 -14.8307 -14.7242 -14.7147 -14.6983 -14.6957 -13.4512 -13.4481 -13.4433 -13.4354 -13.1527 -13.1521 -13.1163 -13.1017 -13.0785 -13.0773 -12.9172 -12.9103 -11.2415 -11.2390 -11.0302 -11.0236 -9.8699 -9.8685 -9.8547 -9.8540 -9.8418 -9.8407 -9.7558 -9.7542 -9.7522 -9.7492 -9.6891 -9.6861 0.8101 0.8102 1.0067 1.0070 2.6293 2.6308 2.7882 2.7892 2.8435 2.8437 2.9724 2.9754 3.0956 3.0958 3.1340 3.1342 4.0050 4.0054 4.0132 4.0150 4.1187 4.1201 4.3084 4.3087 4.5010 4.5013 4.6840 4.6866 5.2045 5.2056 5.2940 5.2946 5.4130 5.4141 5.5703 5.5704 5.9625 5.9626 6.0280 6.0295 6.2323 6.2325 6.2924 6.2931 6.4438 6.4441 6.5139 6.5157 10.1234 10.1235 10.6335 10.6343 11.0014 11.0045 11.0952 11.0953 11.1083 11.1094 11.2071 11.2083 11.9462 11.9496 12.0436 12.0484 12.0979 12.0996 12.2137 12.2154 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 6844 PWs) bands (ev): -33.8975 -33.8975 -33.8970 -33.8970 -32.0451 -32.0451 -32.0283 -32.0283 -15.1742 -15.1686 -15.1598 -15.1590 -14.8402 -14.8400 -14.8321 -14.8319 -14.7211 -14.7086 -14.6942 -14.6892 -13.4785 -13.4743 -13.4652 -13.4570 -13.1987 -13.1982 -13.1444 -13.1343 -13.0498 -13.0489 -12.7769 -12.7743 -11.2034 -11.2034 -11.0639 -11.0583 -10.0715 -10.0712 -9.9137 -9.9137 -9.7827 -9.7810 -9.7421 -9.7412 -9.6989 -9.6989 -9.6335 -9.6335 1.1914 1.1916 1.3275 1.3280 2.4298 2.4307 2.6465 2.6479 2.9526 2.9539 3.0826 3.0827 3.2996 3.3014 3.3030 3.3035 3.8680 3.8706 4.1675 4.1685 4.2150 4.2162 4.5025 4.5083 4.5257 4.5264 4.6255 4.6281 4.9206 4.9288 4.9422 4.9431 5.0815 5.0861 5.2283 5.2297 5.8005 5.8011 5.8749 5.8768 6.1749 6.1778 6.1852 6.1875 6.2281 6.2283 6.4774 6.4784 10.5671 10.5687 10.6204 10.6205 10.8744 10.8753 11.0668 11.0670 11.1083 11.1133 11.1526 11.1540 11.7402 11.7450 12.0210 12.0234 12.0265 12.0289 12.1745 12.1752 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2522 ( 6887 PWs) bands (ev): -33.8974 -33.8974 -33.8971 -33.8971 -32.0409 -32.0409 -32.0325 -32.0325 -15.1709 -15.1671 -15.1634 -15.1627 -14.8392 -14.8392 -14.8350 -14.8350 -14.7139 -14.7059 -14.6987 -14.6981 -13.4571 -13.4523 -13.4439 -13.4363 -13.1640 -13.1633 -13.1044 -13.0945 -13.0782 -13.0763 -12.9026 -12.8989 -11.1363 -11.1349 -11.0679 -11.0637 -9.9917 -9.9915 -9.8594 -9.8593 -9.8395 -9.8395 -9.7552 -9.7534 -9.7484 -9.7480 -9.6801 -9.6791 1.1999 1.2001 1.2688 1.2692 2.5763 2.5769 2.7063 2.7081 3.0402 3.0402 3.1290 3.1291 3.2373 3.2374 3.2592 3.2608 3.9162 3.9164 4.0977 4.0990 4.3087 4.3095 4.3322 4.3373 4.4155 4.4181 4.4767 4.4769 4.9777 4.9796 5.0655 5.0680 5.1479 5.1486 5.1759 5.1761 5.8803 5.8805 5.9354 5.9366 6.0667 6.0675 6.1022 6.1026 6.2847 6.2853 6.4171 6.4180 10.4696 10.4702 10.6106 10.6120 10.9762 10.9765 11.0899 11.0905 11.1118 11.1147 11.1369 11.1381 11.8505 11.8525 11.9914 11.9933 12.1181 12.1199 12.1803 12.1804 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 6867 PWs) bands (ev): -33.8976 -33.8976 -33.8970 -33.8970 -32.0450 -32.0450 -32.0282 -32.0282 -15.1788 -15.1653 -15.1596 -15.1572 -14.8462 -14.8453 -14.8249 -14.8245 -14.7265 -14.7092 -14.6925 -14.6877 -13.4767 -13.4729 -13.4662 -13.4547 -13.1989 -13.1958 -13.1494 -13.1348 -13.0490 -13.0487 -12.7776 -12.7737 -11.2261 -11.2258 -11.0688 -11.0603 -10.0193 -10.0192 -9.8824 -9.8817 -9.8327 -9.8320 -9.7522 -9.7504 -9.6803 -9.6793 -9.6439 -9.6431 1.0978 1.0978 1.3060 1.3071 2.4940 2.4962 2.5168 2.5179 2.9577 2.9629 3.0117 3.0118 3.3104 3.3132 3.3236 3.3241 3.8481 3.8539 4.0175 4.0211 4.1489 4.1490 4.4985 4.5043 4.7182 4.7288 4.7755 4.7814 4.8307 4.8395 5.0488 5.0510 5.1070 5.1114 5.5710 5.5720 5.6990 5.7023 5.8312 5.8368 6.1276 6.1290 6.2216 6.2217 6.3166 6.3220 6.3981 6.3999 10.4491 10.4510 10.7901 10.7916 10.8009 10.8022 10.9190 10.9224 11.0399 11.0421 11.1592 11.1614 11.8898 11.8931 11.9254 11.9322 12.1277 12.1295 12.1327 12.1329 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2522 ( 6877 PWs) bands (ev): -33.8975 -33.8975 -33.8972 -33.8972 -32.0408 -32.0408 -32.0324 -32.0324 -15.1754 -15.1684 -15.1601 -15.1591 -14.8468 -14.8465 -14.8255 -14.8253 -14.7179 -14.7063 -14.6981 -14.6975 -13.4577 -13.4532 -13.4417 -13.4327 -13.1642 -13.1614 -13.1069 -13.0933 -13.0788 -13.0779 -12.9059 -12.9002 -11.1494 -11.1475 -11.0720 -11.0656 -9.9563 -9.9556 -9.8506 -9.8479 -9.8448 -9.8447 -9.8006 -9.7974 -9.7083 -9.7068 -9.6915 -9.6909 1.1226 1.1227 1.2254 1.2260 2.6397 2.6411 2.6490 2.6502 2.9753 2.9786 3.0258 3.0260 3.2307 3.2319 3.2628 3.2633 3.9571 3.9616 4.0878 4.0910 4.2016 4.2018 4.3511 4.3545 4.4816 4.4849 4.4928 4.4950 5.0294 5.0322 5.1608 5.1619 5.2072 5.2082 5.4321 5.4325 5.8180 5.8203 5.9159 5.9191 6.1288 6.1312 6.1534 6.1567 6.2885 6.2889 6.3019 6.3058 10.5282 10.5286 10.6700 10.6708 10.8609 10.8631 11.0188 11.0202 11.0274 11.0286 11.1169 11.1172 11.9415 11.9432 11.9843 11.9896 12.1196 12.1206 12.1596 12.1608 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 6890 PWs) bands (ev): -33.8972 -33.8972 -33.8970 -33.8970 -32.0453 -32.0453 -32.0285 -32.0285 -15.1829 -15.1679 -15.1584 -15.1550 -14.8547 -14.8539 -14.8212 -14.8211 -14.7168 -14.7037 -14.6952 -14.6934 -13.4796 -13.4763 -13.4590 -13.4539 -13.2058 -13.2019 -13.1358 -13.1334 -13.0511 -13.0506 -12.7764 -12.7755 -11.1497 -11.1484 -11.0842 -11.0837 -10.1257 -10.1255 -9.8998 -9.8976 -9.8366 -9.8343 -9.7140 -9.7139 -9.6721 -9.6692 -9.6430 -9.6406 1.4004 1.4014 1.4020 1.4026 2.4672 2.4679 2.6427 2.6428 2.9525 2.9532 2.9772 2.9813 3.2588 3.2600 3.3082 3.3093 3.8531 3.8561 4.2156 4.2183 4.2427 4.2459 4.3867 4.3883 4.6910 4.6937 4.7834 4.7837 4.9060 4.9151 4.9659 4.9672 4.9730 4.9735 5.2167 5.2181 5.6872 5.6929 5.6929 5.6966 6.0416 6.0436 6.1147 6.1151 6.2268 6.2292 6.3594 6.3614 10.5445 10.5450 10.6403 10.6403 10.8323 10.8325 10.9761 10.9775 11.0775 11.0777 11.1007 11.1008 11.7874 11.7877 11.9436 11.9448 11.9690 11.9738 12.1104 12.1122 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2522 ( 6892 PWs) bands (ev): -33.8972 -33.8972 -33.8971 -33.8971 -32.0411 -32.0411 -32.0327 -32.0327 -15.1798 -15.1722 -15.1584 -15.1565 -14.8559 -14.8556 -14.8218 -14.8217 -14.7122 -14.7027 -14.6994 -14.6974 -13.4598 -13.4580 -13.4354 -13.4327 -13.1699 -13.1668 -13.0947 -13.0919 -13.0808 -13.0772 -12.8979 -12.8966 -11.1091 -11.1083 -11.0758 -11.0757 -10.0132 -10.0130 -9.8660 -9.8657 -9.8290 -9.8269 -9.8081 -9.8066 -9.7075 -9.7052 -9.6876 -9.6855 1.3777 1.3779 1.3845 1.3851 2.5772 2.5773 2.6675 2.6678 3.0354 3.0362 3.0484 3.0497 3.2621 3.2639 3.3018 3.3022 3.8827 3.8848 4.0644 4.0661 4.1494 4.1520 4.2460 4.2477 4.7316 4.7329 4.7495 4.7511 4.9329 4.9373 5.0678 5.0682 5.0685 5.0764 5.1379 5.1452 5.6943 5.7005 5.7190 5.7190 6.0720 6.0742 6.1010 6.1055 6.1884 6.1920 6.2639 6.2659 10.4836 10.4842 10.5699 10.5705 10.8654 10.8658 10.9842 10.9851 11.0915 11.0930 11.1027 11.1028 11.9120 11.9128 11.9883 11.9892 12.0850 12.0872 12.1400 12.1413 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.0468 ev ! total energy = -583.93044880 Ry Harris-Foulkes estimate = -583.93044880 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -163.90151438 Ry hartree contribution = 129.97883027 Ry xc contribution = -121.59072876 Ry ewald contribution = -428.41703593 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Ca2SiO4.save init_run : 4.96s CPU 2.69s WALL ( 1 calls) electrons : 131.76s CPU 86.20s WALL ( 1 calls) Called by init_run: wfcinit : 3.48s CPU 1.81s WALL ( 1 calls) potinit : 0.20s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 108.40s CPU 73.30s WALL ( 12 calls) sum_band : 16.92s CPU 9.14s WALL ( 12 calls) v_of_rho : 0.24s CPU 0.12s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.24s CPU 0.12s WALL ( 13 calls) newd : 6.16s CPU 3.61s WALL ( 13 calls) mix_rho : 0.31s CPU 0.16s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.16s WALL ( 250 calls) cegterg : 104.72s CPU 71.37s WALL ( 120 calls) Called by sum_band: sum_band:bec : 3.22s CPU 1.65s WALL ( 120 calls) addusdens : 2.34s CPU 1.53s WALL ( 12 calls) Called by *egterg: h_psi : 56.54s CPU 32.57s WALL ( 848 calls) s_psi : 7.20s CPU 4.20s WALL ( 848 calls) g_psi : 0.10s CPU 0.08s WALL ( 718 calls) cdiaghg : 30.12s CPU 26.20s WALL ( 838 calls) cegterg:over : 4.61s CPU 3.48s WALL ( 718 calls) cegterg:upda : 4.37s CPU 3.19s WALL ( 718 calls) cegterg:last : 1.02s CPU 1.05s WALL ( 140 calls) cdiaghg:chol : 1.88s CPU 1.61s WALL ( 838 calls) cdiaghg:inve : 1.35s CPU 1.19s WALL ( 838 calls) cdiaghg:para : 2.36s CPU 2.16s WALL ( 1676 calls) Called by h_psi: h_psi:vloc : 40.64s CPU 23.26s WALL ( 848 calls) h_psi:vnl : 15.68s CPU 9.19s WALL ( 848 calls) add_vuspsi : 8.87s CPU 5.16s WALL ( 848 calls) General routines calbec : 9.36s CPU 5.35s WALL ( 968 calls) fft : 0.68s CPU 0.37s WALL ( 387 calls) ffts : 0.08s CPU 0.04s WALL ( 100 calls) fftw : 44.53s CPU 25.10s WALL ( 208988 calls) interpolate : 0.17s CPU 0.09s WALL ( 100 calls) Parallel routines fft_scatter : 18.91s CPU 11.08s WALL ( 209475 calls) PWSCF : 2m20.45s CPU 1m33.84s WALL This run was terminated on: 2:35:45 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=