Program PWSCF v.5.4.0 starts on 20Mar2017 at 23:30:47 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 96 96 25 4816 4816 659 Max 97 97 26 4819 4819 664 Sum 6925 6925 1813 346791 346791 47595 bravais-lattice index = 14 lattice parameter (alat) = 17.6841 a.u. unit-cell volume = 3587.1479 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 214.00 number of Kohn-Sham states= 256 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 17.684056 celldm(2)= 1.000000 celldm(3)= 0.748985 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 0.748985 ) 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 1.335141 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 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 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Pb 14.00 207.20000 Pb( 1.00) Ca 10.00 40.07800 Ca( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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 D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 7 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4450468), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4450468), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4450468), wk = 0.0740741 k( 7) = ( -0.3333333 -0.5773503 0.4450468), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741 Dense grid: 346791 G-vectors FFT dimensions: ( 108, 108, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.74 Mb ( 1214, 256) NL pseudopotentials 5.67 Mb ( 607, 612) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.04 Mb ( 4818) G-vector shells 0.02 Mb ( 2359) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 18.97 Mb ( 1214, 1024) Each subspace H/S matrix 0.44 Mb ( 170, 170) Each matrix 4.78 Mb ( 612, 2, 256) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 213.94423, renormalised to 214.00000 Starting wfc are 308 randomized atomic wfcs total cpu time spent up to now is 15.4 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.1 total cpu time spent up to now is 67.4 secs total energy = -1966.19660949 Ry Harris-Foulkes estimate = -1970.76085311 Ry estimated scf accuracy < 5.30556102 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-03, avg # of iterations = 9.4 total cpu time spent up to now is 134.8 secs total energy = -1969.29535744 Ry Harris-Foulkes estimate = -1995.14525843 Ry estimated scf accuracy < 122.20942239 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-03, avg # of iterations = 6.3 total cpu time spent up to now is 184.6 secs total energy = -1970.42061006 Ry Harris-Foulkes estimate = -1973.32844122 Ry estimated scf accuracy < 42.83246606 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-03, avg # of iterations = 1.1 total cpu time spent up to now is 209.0 secs total energy = -1968.00337275 Ry Harris-Foulkes estimate = -1970.52978686 Ry estimated scf accuracy < 39.60457196 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-03, avg # of iterations = 8.9 total cpu time spent up to now is 255.3 secs total energy = -1969.37790335 Ry Harris-Foulkes estimate = -1969.87064995 Ry estimated scf accuracy < 3.20214857 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 4.7 total cpu time spent up to now is 294.5 secs total energy = -1972.60634244 Ry Harris-Foulkes estimate = -1972.57547014 Ry estimated scf accuracy < 26.09492843 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 1.0 total cpu time spent up to now is 319.3 secs total energy = -1970.87513154 Ry Harris-Foulkes estimate = -1972.61271175 Ry estimated scf accuracy < 26.35648878 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 2.0 total cpu time spent up to now is 346.3 secs total energy = -1970.94346566 Ry Harris-Foulkes estimate = -1971.11849705 Ry estimated scf accuracy < 10.49210216 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 1.0 total cpu time spent up to now is 372.0 secs total energy = -1970.84362251 Ry Harris-Foulkes estimate = -1970.96859502 Ry estimated scf accuracy < 7.09468945 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 1.0 total cpu time spent up to now is 397.5 secs total energy = -1970.85410910 Ry Harris-Foulkes estimate = -1970.86404046 Ry estimated scf accuracy < 3.88264102 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 1.0 total cpu time spent up to now is 424.1 secs total energy = -1970.82219660 Ry Harris-Foulkes estimate = -1970.85807570 Ry estimated scf accuracy < 3.60789995 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 1.0 total cpu time spent up to now is 447.6 secs total energy = -1970.80964679 Ry Harris-Foulkes estimate = -1970.82704174 Ry estimated scf accuracy < 2.55757426 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 1.0 total cpu time spent up to now is 471.8 secs total energy = -1970.77316024 Ry Harris-Foulkes estimate = -1970.81248702 Ry estimated scf accuracy < 2.12594083 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-04, avg # of iterations = 1.0 total cpu time spent up to now is 495.3 secs total energy = -1970.74582395 Ry Harris-Foulkes estimate = -1970.78859233 Ry estimated scf accuracy < 2.01648762 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-04, avg # of iterations = 1.0 total cpu time spent up to now is 516.9 secs total energy = -1970.73279383 Ry Harris-Foulkes estimate = -1970.76143387 Ry estimated scf accuracy < 0.47970526 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-04, avg # of iterations = 3.3 total cpu time spent up to now is 542.9 secs total energy = -1970.75825466 Ry Harris-Foulkes estimate = -1970.75882392 Ry estimated scf accuracy < 0.15261557 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-05, avg # of iterations = 6.3 total cpu time spent up to now is 574.1 secs total energy = -1970.75789207 Ry Harris-Foulkes estimate = -1970.76338280 Ry estimated scf accuracy < 0.17793388 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-05, avg # of iterations = 1.0 total cpu time spent up to now is 599.4 secs total energy = -1970.75736803 Ry Harris-Foulkes estimate = -1970.75999976 Ry estimated scf accuracy < 0.04616951 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-05, avg # of iterations = 4.6 total cpu time spent up to now is 629.8 secs total energy = -1970.75826123 Ry Harris-Foulkes estimate = -1970.75866987 Ry estimated scf accuracy < 0.00150951 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-07, avg # of iterations = 7.3 total cpu time spent up to now is 689.6 secs total energy = -1970.75950557 Ry Harris-Foulkes estimate = -1970.75965245 Ry estimated scf accuracy < 0.00483108 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-07, avg # of iterations = 1.0 total cpu time spent up to now is 715.9 secs total energy = -1970.75952067 Ry Harris-Foulkes estimate = -1970.75955217 Ry estimated scf accuracy < 0.00081208 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-07, avg # of iterations = 1.0 total cpu time spent up to now is 741.3 secs total energy = -1970.75951168 Ry Harris-Foulkes estimate = -1970.75952980 Ry estimated scf accuracy < 0.00047265 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 1.0 total cpu time spent up to now is 767.9 secs total energy = -1970.75950786 Ry Harris-Foulkes estimate = -1970.75951893 Ry estimated scf accuracy < 0.00015361 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-08, avg # of iterations = 5.0 total cpu time spent up to now is 803.0 secs total energy = -1970.75952532 Ry Harris-Foulkes estimate = -1970.75952927 Ry estimated scf accuracy < 0.00002089 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-09, avg # of iterations = 4.3 total cpu time spent up to now is 836.5 secs total energy = -1970.75952123 Ry Harris-Foulkes estimate = -1970.75952926 Ry estimated scf accuracy < 0.00006266 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-09, avg # of iterations = 5.0 total cpu time spent up to now is 869.6 secs total energy = -1970.75952501 Ry Harris-Foulkes estimate = -1970.75952628 Ry estimated scf accuracy < 0.00000416 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-09, avg # of iterations = 3.0 total cpu time spent up to now is 900.5 secs total energy = -1970.75952557 Ry Harris-Foulkes estimate = -1970.75952596 Ry estimated scf accuracy < 0.00000428 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-09, avg # of iterations = 1.0 total cpu time spent up to now is 925.7 secs total energy = -1970.75952539 Ry Harris-Foulkes estimate = -1970.75952605 Ry estimated scf accuracy < 0.00000943 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-09, avg # of iterations = 1.9 total cpu time spent up to now is 951.3 secs total energy = -1970.75952545 Ry Harris-Foulkes estimate = -1970.75952615 Ry estimated scf accuracy < 0.00002184 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-09, avg # of iterations = 1.0 total cpu time spent up to now is 977.7 secs total energy = -1970.75952582 Ry Harris-Foulkes estimate = -1970.75952584 Ry estimated scf accuracy < 0.00000033 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 5.0 total cpu time spent up to now is 1012.5 secs total energy = -1970.75952587 Ry Harris-Foulkes estimate = -1970.75952588 Ry estimated scf accuracy < 0.00000010 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-11, avg # of iterations = 2.9 total cpu time spent up to now is 1041.7 secs total energy = -1970.75952588 Ry Harris-Foulkes estimate = -1970.75952588 Ry estimated scf accuracy < 0.00000001 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-12, avg # of iterations = 4.9 total cpu time spent up to now is 1084.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 43471 PWs) bands (ev): -69.3998 -69.3998 -69.3977 -69.3977 -39.1923 -39.1923 -39.1897 -39.1897 -38.0171 -38.0171 -38.0114 -38.0114 -37.9635 -37.9635 -37.9626 -37.9626 -32.8608 -32.8608 -32.8607 -32.8607 -32.8415 -32.8415 -32.8415 -32.8415 -32.4099 -32.4099 -32.4079 -32.4079 -32.4079 -32.4079 -32.4070 -32.4070 -32.4069 -32.4069 -32.4069 -32.4069 -14.1726 -14.1726 -14.1719 -14.1719 -14.1118 -14.1118 -14.1096 -14.1096 -13.8231 -13.8231 -13.8228 -13.8228 -13.7815 -13.7815 -13.7638 -13.7638 -13.7368 -13.7368 -13.7365 -13.7365 -13.7005 -13.7005 -13.6982 -13.6982 -13.6977 -13.6977 -13.6915 -13.6915 -13.6901 -13.6901 -13.6867 -13.6867 -13.6768 -13.6768 -13.6744 -13.6744 -13.3400 -13.3400 -13.3335 -13.3335 -13.3320 -13.3320 -13.3268 -13.3268 -13.3261 -13.3261 -13.3260 -13.3260 -13.3172 -13.3172 -13.3157 -13.3157 -13.3082 -13.3082 -13.3057 -13.3057 -13.3011 -13.3011 -13.2950 -13.2950 -9.1216 -9.1216 -9.1211 -9.1211 -9.1191 -9.1191 -9.1137 -9.1137 -9.1129 -9.1129 -9.1125 -9.1125 -9.0772 -9.0772 -9.0764 -9.0764 -9.0762 -9.0762 -9.0752 -9.0752 -9.0701 -9.0701 -9.0698 -9.0698 -6.5737 -6.5737 -6.5727 -6.5727 -6.5705 -6.5705 -6.5672 -6.5672 -6.5662 -6.5662 -6.5661 -6.5661 -6.5482 -6.5482 -6.5453 -6.5453 -6.5390 -6.5390 -6.5382 -6.5382 -6.5366 -6.5366 -6.5334 -6.5334 -6.5169 -6.5169 -6.5142 -6.5142 -6.5090 -6.5090 -6.5082 -6.5082 -6.5032 -6.5032 -6.5012 -6.5012 -0.3130 -0.3130 0.3669 0.3669 0.3672 0.3672 0.8595 0.8595 0.8616 0.8616 0.8635 0.8635 5.2430 5.2430 5.4800 5.4800 5.6878 5.6878 5.9889 5.9889 6.2698 6.2698 6.4558 6.4558 6.6917 6.6917 6.9581 6.9581 7.1612 7.1612 7.2735 7.2735 7.5106 7.5106 7.5845 7.5845 7.6852 7.6852 7.7068 7.7068 7.7726 7.7726 7.7751 7.7751 8.0661 8.0661 8.1838 8.1838 8.2254 8.2254 8.2616 8.2616 8.3147 8.3147 8.3169 8.3169 8.5112 8.5112 8.6176 8.6176 8.6938 8.6938 8.7025 8.7025 8.7282 8.7282 8.8936 8.8936 9.0506 9.0506 9.4164 9.4164 9.5147 9.5147 9.5196 9.5196 9.9596 9.9596 9.9678 9.9678 10.2713 10.2713 10.3516 10.3516 10.5206 10.5206 10.5263 10.5263 10.6434 10.6434 10.6483 10.6483 10.6690 10.6690 10.6831 10.6831 10.8735 10.8735 10.8764 10.8764 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4450 ( 43346 PWs) bands (ev): -69.3982 -69.3982 -69.3965 -69.3965 -39.1916 -39.1916 -39.1903 -39.1903 -38.0156 -38.0156 -38.0128 -38.0128 -37.9632 -37.9632 -37.9627 -37.9627 -32.8560 -32.8560 -32.8559 -32.8559 -32.8464 -32.8464 -32.8463 -32.8463 -32.4091 -32.4091 -32.4077 -32.4077 -32.4077 -32.4077 -32.4076 -32.4076 -32.4071 -32.4071 -32.4071 -32.4071 -14.1497 -14.1497 -14.1497 -14.1497 -14.1202 -14.1202 -14.1187 -14.1187 -13.7983 -13.7983 -13.7978 -13.7978 -13.7732 -13.7732 -13.7597 -13.7597 -13.7484 -13.7484 -13.7413 -13.7413 -13.7317 -13.7317 -13.7306 -13.7306 -13.6957 -13.6957 -13.6914 -13.6914 -13.6908 -13.6908 -13.6898 -13.6898 -13.6835 -13.6835 -13.6808 -13.6808 -13.3394 -13.3394 -13.3357 -13.3357 -13.3268 -13.3268 -13.3264 -13.3264 -13.3264 -13.3264 -13.3245 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8.3393 8.3507 8.3507 8.7764 8.7764 8.9728 8.9728 9.1110 9.1110 9.2022 9.2022 9.2717 9.2717 9.3891 9.3891 9.9727 9.9727 9.9899 9.9899 10.0075 10.0075 10.0504 10.0504 10.0608 10.0608 10.2354 10.2354 10.5413 10.5413 10.6814 10.6814 10.7363 10.7363 10.7402 10.7402 10.7504 10.7504 10.7641 10.7641 11.0764 11.0764 11.1666 11.1667 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3849-0.0000 ( 43328 PWs) bands (ev): -69.3980 -69.3980 -69.3964 -69.3964 -39.1923 -39.1923 -39.1897 -39.1897 -38.0171 -38.0171 -38.0113 -38.0113 -37.9634 -37.9634 -37.9625 -37.9625 -32.8608 -32.8608 -32.8607 -32.8607 -32.8415 -32.8415 -32.8415 -32.8415 -32.4099 -32.4099 -32.4079 -32.4079 -32.4079 -32.4079 -32.4070 -32.4070 -32.4069 -32.4069 -32.4069 -32.4069 -14.1725 -14.1725 -14.1721 -14.1721 -14.1112 -14.1112 -14.1100 -14.1100 -13.8235 -13.8235 -13.8233 -13.8233 -13.7771 -13.7771 -13.7672 -13.7672 -13.7368 -13.7368 -13.7366 -13.7366 -13.6998 -13.6998 -13.6970 -13.6970 -13.6958 -13.6958 -13.6939 -13.6939 -13.6880 -13.6880 -13.6853 -13.6853 -13.6802 -13.6802 -13.6757 -13.6757 -13.3393 -13.3393 -13.3320 -13.3320 -13.3311 -13.3311 -13.3278 -13.3278 -13.3266 -13.3266 -13.3253 -13.3253 -13.3183 -13.3183 -13.3151 -13.3151 -13.3086 -13.3086 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8.9799 8.9799 9.5238 9.5238 9.5528 9.5528 9.5852 9.5852 9.6413 9.6413 9.9107 9.9107 9.9503 9.9503 10.0016 10.0016 10.2064 10.2064 10.2730 10.2730 10.3738 10.3738 10.4532 10.4532 10.6052 10.6052 10.7236 10.7236 10.9567 10.9567 11.0269 11.0269 11.2824 11.2824 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4450 ( 43351 PWs) bands (ev): -69.3981 -69.3981 -69.3967 -69.3967 -39.1916 -39.1916 -39.1903 -39.1903 -38.0157 -38.0157 -38.0128 -38.0128 -37.9632 -37.9632 -37.9627 -37.9627 -32.8560 -32.8560 -32.8559 -32.8559 -32.8464 -32.8464 -32.8463 -32.8463 -32.4092 -32.4092 -32.4077 -32.4077 -32.4077 -32.4077 -32.4076 -32.4076 -32.4072 -32.4072 -32.4071 -32.4071 -14.1497 -14.1497 -14.1497 -14.1497 -14.1198 -14.1198 -14.1190 -14.1190 -13.7987 -13.7987 -13.7982 -13.7982 -13.7688 -13.7688 -13.7599 -13.7599 -13.7493 -13.7493 -13.7432 -13.7432 -13.7314 -13.7314 -13.7303 -13.7303 -13.6960 -13.6960 -13.6932 -13.6932 -13.6912 -13.6912 -13.6884 -13.6884 -13.6855 -13.6855 -13.6792 -13.6792 -13.3391 -13.3391 -13.3345 -13.3345 -13.3281 -13.3281 -13.3276 -13.3276 -13.3265 -13.3265 -13.3249 -13.3249 -13.3197 -13.3197 -13.3103 -13.3103 -13.3079 -13.3079 -13.3060 -13.3060 -13.3025 -13.3025 -13.3005 -13.3005 -9.1203 -9.1203 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10.2234 10.2234 10.2829 10.2829 10.3313 10.3313 10.3881 10.3881 10.5273 10.5273 10.6023 10.6023 10.6648 10.6648 10.6939 10.6939 10.7749 10.7749 11.0214 11.0214 11.1201 11.1201 11.1857 11.1857 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 k = 0.3333 0.5774-0.0000 ( 43353 PWs) bands (ev): -69.3987 -69.3987 -69.3964 -69.3964 -39.1923 -39.1923 -39.1897 -39.1897 -38.0171 -38.0171 -38.0113 -38.0113 -37.9635 -37.9635 -37.9625 -37.9625 -32.8607 -32.8607 -32.8607 -32.8607 -32.8415 -32.8415 -32.8415 -32.8415 -32.4099 -32.4099 -32.4079 -32.4079 -32.4079 -32.4079 -32.4069 -32.4069 -32.4069 -32.4069 -32.4069 -32.4069 -14.1723 -14.1723 -14.1723 -14.1723 -14.1106 -14.1106 -14.1105 -14.1105 -13.8238 -13.8238 -13.8234 -13.8234 -13.7728 -13.7728 -13.7711 -13.7711 -13.7368 -13.7368 -13.7367 -13.7367 -13.6973 -13.6973 -13.6968 -13.6968 -13.6965 -13.6965 -13.6935 -13.6935 -13.6890 -13.6890 -13.6833 -13.6833 -13.6828 -13.6828 -13.6763 -13.6763 -13.3388 -13.3388 -13.3316 -13.3316 -13.3295 -13.3295 -13.3277 -13.3277 -13.3277 -13.3277 -13.3259 -13.3259 -13.3186 -13.3186 -13.3149 -13.3149 -13.3088 -13.3088 -13.3072 -13.3072 -13.3015 -13.3015 -13.2957 -13.2957 -9.1225 -9.1225 -9.1200 -9.1200 -9.1192 -9.1192 -9.1156 -9.1156 -9.1122 -9.1122 -9.1113 -9.1113 -9.0800 -9.0800 -9.0754 -9.0754 -9.0743 -9.0743 -9.0721 -9.0721 -9.0718 -9.0718 -9.0714 -9.0714 -6.5725 -6.5725 -6.5723 -6.5723 -6.5717 -6.5717 -6.5695 -6.5695 -6.5649 -6.5649 -6.5648 -6.5648 -6.5479 -6.5479 -6.5453 -6.5453 -6.5412 -6.5412 -6.5391 -6.5391 -6.5352 -6.5352 -6.5325 -6.5325 -6.5147 -6.5147 -6.5132 -6.5132 -6.5123 -6.5123 -6.5066 -6.5066 -6.5050 -6.5050 -6.5007 -6.5007 0.0343 0.0343 0.0347 0.0347 0.2614 0.2614 0.7903 0.7903 0.9096 0.9096 0.9096 0.9096 5.2346 5.2346 5.8339 5.8339 5.8917 5.8917 6.0909 6.0909 6.1052 6.1052 6.4240 6.4240 6.7078 6.7078 6.9583 6.9583 6.9962 6.9962 7.2041 7.2041 7.3683 7.3683 7.3941 7.3941 7.4984 7.4984 7.7386 7.7386 7.8559 7.8559 7.8670 7.8670 7.8720 7.8720 8.0708 8.0708 8.1035 8.1035 8.1230 8.1230 8.1964 8.1964 8.5053 8.5053 8.5234 8.5234 8.5806 8.5806 8.7833 8.7833 8.8164 8.8164 9.0871 9.0871 9.0991 9.0991 9.1168 9.1168 9.5071 9.5071 9.5771 9.5772 9.6451 9.6451 9.6627 9.6627 10.2010 10.2010 10.2193 10.2193 10.3042 10.3042 10.3277 10.3277 10.3301 10.3301 10.3602 10.3602 10.6496 10.6496 10.6902 10.6902 11.0579 11.0579 11.0629 11.0629 11.3030 11.3030 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2426 0.2426 0.0785 0.0785 0.0013 0.0013 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 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 = 0.3333 0.5774 0.4450 ( 43392 PWs) bands (ev): -69.3987 -69.3987 -69.3971 -69.3971 -39.1916 -39.1916 -39.1903 -39.1903 -38.0157 -38.0157 -38.0128 -38.0128 -37.9632 -37.9632 -37.9627 -37.9627 -32.8560 -32.8560 -32.8560 -32.8560 -32.8463 -32.8463 -32.8463 -32.8463 -32.4092 -32.4092 -32.4077 -32.4077 -32.4077 -32.4077 -32.4076 -32.4076 -32.4072 -32.4072 -32.4071 -32.4071 -14.1497 -14.1497 -14.1497 -14.1497 -14.1194 -14.1194 -14.1194 -14.1194 -13.7988 -13.7988 -13.7983 -13.7983 -13.7649 -13.7649 -13.7623 -13.7623 -13.7486 -13.7486 -13.7444 -13.7444 -13.7316 -13.7316 -13.7299 -13.7299 -13.6955 -13.6955 -13.6934 -13.6934 -13.6916 -13.6916 -13.6903 -13.6903 -13.6850 -13.6850 -13.6785 -13.6785 -13.3389 -13.3389 -13.3338 -13.3338 -13.3280 -13.3280 -13.3276 -13.3276 -13.3275 -13.3275 -13.3258 -13.3258 -13.3196 -13.3196 -13.3104 -13.3104 -13.3074 -13.3074 -13.3060 -13.3060 -13.3026 -13.3026 -13.3002 -13.3002 -9.1208 -9.1208 -9.1187 -9.1187 -9.1174 -9.1174 -9.1171 -9.1171 -9.1148 -9.1148 -9.1131 -9.1131 -9.0778 -9.0778 -9.0742 -9.0742 -9.0740 -9.0740 -9.0732 -9.0732 -9.0722 -9.0722 -9.0720 -9.0720 -6.5718 -6.5718 -6.5712 -6.5712 -6.5708 -6.5708 -6.5685 -6.5685 -6.5666 -6.5666 -6.5662 -6.5662 -6.5471 -6.5471 -6.5447 -6.5447 -6.5430 -6.5430 -6.5409 -6.5409 -6.5392 -6.5392 -6.5362 -6.5362 -6.5103 -6.5103 -6.5099 -6.5099 -6.5072 -6.5072 -6.5066 -6.5066 -6.5058 -6.5058 -6.5019 -6.5019 0.2345 0.2345 0.2347 0.2347 0.4014 0.4014 0.6706 0.6706 0.6716 0.6716 0.6717 0.6717 5.2317 5.2317 5.7557 5.7557 5.7960 5.7960 5.8067 5.8067 6.0323 6.0323 6.1149 6.1149 6.9934 6.9934 7.1752 7.1752 7.2144 7.2144 7.4458 7.4458 7.4554 7.4554 7.6091 7.6091 7.6638 7.6638 7.7411 7.7411 7.8073 7.8073 7.9178 7.9178 8.0310 8.0310 8.0464 8.0464 8.2098 8.2098 8.2191 8.2191 8.2976 8.2976 8.3745 8.3745 8.4066 8.4066 8.4108 8.4108 8.6082 8.6082 8.6328 8.6328 8.7911 8.7911 8.9611 8.9611 8.9693 8.9693 9.2949 9.2949 9.8144 9.8144 9.8473 9.8473 10.3138 10.3138 10.3360 10.3360 10.3699 10.3699 10.4586 10.4586 10.4930 10.4930 10.5255 10.5255 10.6212 10.6212 10.6506 10.6506 10.8662 10.8662 11.0293 11.0293 11.0376 11.0376 11.0667 11.0667 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9978 0.9978 0.9970 0.9970 0.0002 0.0002 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 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 =-0.3333-0.5774 0.4450 ( 43392 PWs) bands (ev): -69.3987 -69.3987 -69.3971 -69.3971 -39.1916 -39.1916 -39.1903 -39.1903 -38.0157 -38.0157 -38.0128 -38.0128 -37.9632 -37.9632 -37.9627 -37.9627 -32.8560 -32.8560 -32.8560 -32.8560 -32.8463 -32.8463 -32.8463 -32.8463 -32.4092 -32.4092 -32.4077 -32.4077 -32.4077 -32.4077 -32.4076 -32.4076 -32.4072 -32.4072 -32.4071 -32.4071 -14.1497 -14.1497 -14.1497 -14.1497 -14.1194 -14.1194 -14.1194 -14.1194 -13.7988 -13.7988 -13.7983 -13.7983 -13.7649 -13.7649 -13.7623 -13.7623 -13.7486 -13.7486 -13.7444 -13.7444 -13.7316 -13.7316 -13.7299 -13.7299 -13.6955 -13.6955 -13.6934 -13.6934 -13.6916 -13.6916 -13.6903 -13.6903 -13.6850 -13.6850 -13.6785 -13.6785 -13.3389 -13.3389 -13.3338 -13.3338 -13.3280 -13.3280 -13.3276 -13.3276 -13.3275 -13.3275 -13.3258 -13.3258 -13.3196 -13.3196 -13.3104 -13.3104 -13.3074 -13.3074 -13.3060 -13.3060 -13.3026 -13.3026 -13.3002 -13.3002 -9.1208 -9.1208 -9.1187 -9.1187 -9.1174 -9.1174 -9.1171 -9.1171 -9.1148 -9.1148 -9.1131 -9.1131 -9.0778 -9.0778 -9.0742 -9.0742 -9.0740 -9.0740 -9.0732 -9.0732 -9.0722 -9.0722 -9.0720 -9.0720 -6.5718 -6.5718 -6.5712 -6.5712 -6.5708 -6.5708 -6.5685 -6.5685 -6.5666 -6.5666 -6.5662 -6.5662 -6.5471 -6.5471 -6.5447 -6.5447 -6.5430 -6.5430 -6.5409 -6.5409 -6.5392 -6.5392 -6.5362 -6.5362 -6.5103 -6.5103 -6.5099 -6.5099 -6.5072 -6.5072 -6.5066 -6.5066 -6.5058 -6.5058 -6.5019 -6.5019 0.2345 0.2345 0.2347 0.2347 0.4014 0.4014 0.6706 0.6706 0.6716 0.6716 0.6717 0.6717 5.2317 5.2317 5.7557 5.7557 5.7960 5.7960 5.8067 5.8067 6.0323 6.0323 6.1149 6.1149 6.9934 6.9934 7.1752 7.1752 7.2144 7.2144 7.4458 7.4458 7.4554 7.4554 7.6091 7.6091 7.6638 7.6638 7.7411 7.7411 7.8073 7.8073 7.9178 7.9178 8.0310 8.0310 8.0463 8.0463 8.2098 8.2098 8.2191 8.2191 8.2976 8.2976 8.3745 8.3745 8.4066 8.4066 8.4108 8.4108 8.6082 8.6082 8.6329 8.6329 8.7911 8.7911 8.9611 8.9611 8.9693 8.9693 9.2949 9.2949 9.8144 9.8144 9.8472 9.8472 10.3138 10.3138 10.3360 10.3360 10.3699 10.3699 10.4586 10.4586 10.4930 10.4930 10.5255 10.5255 10.6212 10.6212 10.6506 10.6506 10.8661 10.8661 11.0293 11.0293 11.0376 11.0376 11.0666 11.0667 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9978 0.9978 0.9970 0.9970 0.0002 0.0002 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 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 8.4898 ev ! total energy = -1970.75952588 Ry Harris-Foulkes estimate = -1970.75952588 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -858.14662863 Ry hartree contribution = 509.27676943 Ry xc contribution = -360.56337123 Ry ewald contribution = -1261.32531216 Ry smearing contrib. (-TS) = -0.00098329 Ry convergence has been achieved in 33 iterations Writing output data file Ca5MnPb3.save init_run : 17.49s CPU 12.92s WALL ( 1 calls) electrons : 1421.79s CPU 1068.84s WALL ( 1 calls) Called by init_run: wfcinit : 14.98s CPU 11.43s WALL ( 1 calls) potinit : 0.36s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 1080.50s CPU 890.11s WALL ( 33 calls) sum_band : 306.66s CPU 158.71s WALL ( 33 calls) v_of_rho : 2.62s CPU 1.34s WALL ( 34 calls) v_h : 0.26s CPU 0.14s WALL ( 34 calls) v_xc : 2.36s CPU 1.20s WALL ( 34 calls) newd : 29.48s CPU 16.77s WALL ( 34 calls) mix_rho : 2.19s CPU 1.19s WALL ( 33 calls) Called by c_bands: init_us_2 : 3.35s CPU 1.76s WALL ( 469 calls) cegterg : 1027.98s CPU 862.88s WALL ( 231 calls) Called by sum_band: sum_band:bec : 16.69s CPU 8.53s WALL ( 231 calls) addusdens : 11.41s CPU 7.61s WALL ( 33 calls) Called by *egterg: h_psi : 715.26s CPU 552.33s WALL ( 1000 calls) s_psi : 46.76s CPU 46.67s WALL ( 1000 calls) g_psi : 0.74s CPU 0.82s WALL ( 762 calls) cdiaghg : 161.00s CPU 161.63s WALL ( 993 calls) cegterg:over : 39.11s CPU 39.22s WALL ( 762 calls) cegterg:upda : 31.22s CPU 31.59s WALL ( 762 calls) cegterg:last : 13.31s CPU 13.33s WALL ( 231 calls) cdiaghg:chol : 6.80s CPU 6.76s WALL ( 993 calls) cdiaghg:inve : 5.52s CPU 5.52s WALL ( 993 calls) cdiaghg:para : 12.04s CPU 12.25s WALL ( 1986 calls) Called by h_psi: h_psi:vloc : 625.05s CPU 462.55s WALL ( 1000 calls) h_psi:vnl : 87.82s CPU 87.92s WALL ( 1000 calls) add_vuspsi : 43.26s CPU 43.40s WALL ( 1000 calls) General routines calbec : 94.92s CPU 70.20s WALL ( 1231 calls) fft : 5.70s CPU 2.94s WALL ( 642 calls) fftw : 813.77s CPU 551.41s WALL ( 676440 calls) Parallel routines fft_scatter : 446.30s CPU 358.67s WALL ( 677082 calls) PWSCF : 24m22.25s CPU 18m28.65s WALL This run was terminated on: 23:49:16 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=