Program PWSCF v.5.4.0 starts on 20Mar2017 at 23: 8:15 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 37 20 5 2789 1088 161 Max 38 21 6 2802 1121 174 Sum 2733 1473 421 201379 79585 12175 bravais-lattice index = 14 lattice parameter (alat) = 10.2270 a.u. unit-cell volume = 2016.1647 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 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)= 10.227008 celldm(2)= 1.000000 celldm(3)= 1.884865 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.884865 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.530542 ) PseudoPot. # 1 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 C 4.00 12.01070 C( 1.00) Ga 13.00 69.72300 Ga( 1.00) 8 Sym. Ops. (no inversion) found ( 4 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9424324 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9424324 ) isym = 5 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9424324 ) isym = 6 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9424324 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E 2S4 -2S4 C2 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 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 2S4 7 8 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -7 -8 inv. 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2' -2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2s_d -2s_d 5 -5 6 -6 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1768473), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.1768473), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.1768473), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.1768473), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.1768473), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.1768473), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 201379 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 79585 G-vectors FFT dimensions: ( 45, 45, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 286, 80) NL pseudopotentials 0.45 Mb ( 143, 208) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2789) G-vector shells 0.01 Mb ( 1281) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.40 Mb ( 286, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 0.51 Mb ( 208, 2, 80) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 65.99416, renormalised to 66.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.35E-04, avg # of iterations = 2.0 total cpu time spent up to now is 11.7 secs total energy = -462.17661445 Ry Harris-Foulkes estimate = -462.24694155 Ry estimated scf accuracy < 0.21548667 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 3.0 total cpu time spent up to now is 16.5 secs total energy = -462.11334507 Ry Harris-Foulkes estimate = -462.26531042 Ry estimated scf accuracy < 0.35515763 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 3.0 total cpu time spent up to now is 21.4 secs total energy = -462.17749830 Ry Harris-Foulkes estimate = -462.24277649 Ry estimated scf accuracy < 0.24526235 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-04, avg # of iterations = 3.0 total cpu time spent up to now is 25.9 secs total energy = -462.21004606 Ry Harris-Foulkes estimate = -462.21369021 Ry estimated scf accuracy < 0.00907084 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 2.2 total cpu time spent up to now is 30.4 secs total energy = -462.21147564 Ry Harris-Foulkes estimate = -462.21161946 Ry estimated scf accuracy < 0.00064588 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.79E-07, avg # of iterations = 6.1 total cpu time spent up to now is 36.5 secs total energy = -462.21168242 Ry Harris-Foulkes estimate = -462.21170344 Ry estimated scf accuracy < 0.00011730 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-07, avg # of iterations = 1.6 total cpu time spent up to now is 40.1 secs total energy = -462.21167536 Ry Harris-Foulkes estimate = -462.21168780 Ry estimated scf accuracy < 0.00005294 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-08, avg # of iterations = 3.0 total cpu time spent up to now is 44.8 secs total energy = -462.21168538 Ry Harris-Foulkes estimate = -462.21168672 Ry estimated scf accuracy < 0.00000414 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-09, avg # of iterations = 3.3 total cpu time spent up to now is 49.7 secs total energy = -462.21168625 Ry Harris-Foulkes estimate = -462.21168633 Ry estimated scf accuracy < 0.00000042 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-10, avg # of iterations = 3.2 total cpu time spent up to now is 54.1 secs total energy = -462.21168627 Ry Harris-Foulkes estimate = -462.21168629 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 4.1 total cpu time spent up to now is 59.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9949 PWs) bands (ev): -14.4827 -14.4827 -14.4822 -14.4822 -14.4587 -14.4587 -14.4582 -14.4582 -14.0538 -14.0538 -14.0537 -14.0537 -14.0024 -14.0024 -14.0018 -14.0018 -13.9692 -13.9692 -13.9690 -13.9690 -10.8894 -10.8894 -10.1725 -10.1725 -10.0361 -10.0361 -8.6463 -8.6463 -8.6446 -8.6446 -8.6030 -8.6030 -8.6015 -8.6015 -8.5904 -8.5904 -7.6813 -7.6813 -6.7171 -6.7171 -3.7466 -3.7466 -3.2825 -3.2825 -2.1388 -2.1388 -2.1243 -2.1243 -1.6179 -1.6179 -1.6104 -1.6104 -1.5910 -1.5910 -1.5799 -1.5799 -1.0364 -1.0364 -0.7934 -0.7934 -0.7695 -0.7695 -0.5839 -0.5839 -0.5773 -0.5773 -0.5406 -0.5406 -0.2817 -0.2817 0.1558 0.1558 0.1573 0.1573 0.3870 0.3870 0.3879 0.3879 0.6581 0.6581 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 0.0084 0.0084 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 0.1768 ( 9933 PWs) bands (ev): -14.4826 -14.4826 -14.4823 -14.4823 -14.4586 -14.4586 -14.4583 -14.4583 -14.0538 -14.0538 -14.0537 -14.0537 -14.0022 -14.0022 -14.0019 -14.0019 -13.9692 -13.9692 -13.9690 -13.9690 -10.7986 -10.7986 -10.5332 -10.5332 -9.5549 -9.5549 -8.9630 -8.9630 -8.6403 -8.6403 -8.6391 -8.6391 -8.6085 -8.6085 -8.6075 -8.6075 -7.3483 -7.3483 -6.9051 -6.9051 -3.6238 -3.6238 -3.3928 -3.3928 -2.0945 -2.0945 -2.0857 -2.0857 -1.6821 -1.6821 -1.6763 -1.6763 -1.5621 -1.5621 -1.5509 -1.5509 -1.0952 -1.0952 -0.9937 -0.9937 -0.6783 -0.6783 -0.5599 -0.5599 -0.5473 -0.5473 -0.5461 -0.5461 -0.0185 -0.0185 0.1283 0.1283 0.1293 0.1293 0.3968 0.3968 0.4661 0.4661 0.4689 0.4689 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 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 0.2500-0.0000 ( 9892 PWs) bands (ev): -14.4830 -14.4825 -14.4823 -14.4822 -14.4592 -14.4588 -14.4586 -14.4583 -14.0549 -14.0544 -14.0538 -14.0536 -14.0023 -14.0020 -14.0017 -14.0016 -13.9694 -13.9693 -13.9691 -13.9689 -10.7617 -10.7614 -10.1054 -10.1049 -9.9987 -9.9987 -9.0294 -9.0294 -8.7162 -8.7147 -8.7032 -8.7032 -8.6260 -8.6248 -8.5784 -8.5766 -7.3397 -7.3392 -6.7176 -6.7156 -3.7835 -3.7831 -3.3491 -3.3489 -2.1996 -2.1995 -2.0523 -2.0470 -1.7943 -1.7854 -1.6589 -1.6572 -1.4827 -1.4807 -1.4425 -1.4421 -1.0676 -1.0652 -0.9338 -0.9325 -0.8974 -0.8879 -0.6541 -0.6512 -0.5163 -0.5148 -0.4158 -0.4156 -0.1769 -0.1757 0.0627 0.0627 0.0759 0.0769 0.3017 0.3032 0.3969 0.3975 0.5191 0.5219 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 0.9938 0.9938 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 0.2500 0.1768 ( 9919 PWs) bands (ev): -14.4828 -14.4825 -14.4824 -14.4823 -14.4591 -14.4589 -14.4586 -14.4585 -14.0548 -14.0542 -14.0540 -14.0538 -14.0023 -14.0020 -14.0018 -14.0016 -13.9695 -13.9692 -13.9691 -13.9690 -10.6825 -10.6823 -10.4221 -10.4219 -9.6273 -9.6273 -9.1299 -9.1295 -8.7599 -8.7594 -8.6712 -8.6699 -8.6541 -8.6525 -8.6300 -8.6286 -7.1889 -7.1870 -6.8159 -6.8146 -3.7301 -3.7296 -3.4004 -3.3997 -2.2747 -2.2740 -1.9737 -1.9724 -1.8186 -1.8151 -1.6245 -1.6222 -1.4899 -1.4878 -1.4150 -1.4116 -1.1169 -1.1144 -0.9416 -0.9303 -0.7870 -0.7812 -0.7491 -0.7461 -0.5018 -0.5012 -0.3492 -0.3444 -0.2137 -0.2089 0.0065 0.0085 0.0477 0.0496 0.2347 0.2371 0.4258 0.4270 0.5465 0.5491 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 0.5465 0.4594 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 9950 PWs) bands (ev): -14.4829 -14.4829 -14.4824 -14.4824 -14.4596 -14.4596 -14.4586 -14.4586 -14.0554 -14.0554 -14.0540 -14.0540 -14.0019 -14.0019 -14.0017 -14.0017 -13.9694 -13.9694 -13.9692 -13.9692 -10.5766 -10.5766 -10.0275 -10.0275 -10.0096 -10.0096 -9.3094 -9.3094 -8.8256 -8.8256 -8.8163 -8.8163 -8.6031 -8.6031 -8.5803 -8.5803 -7.0905 -7.0905 -6.7146 -6.7146 -3.9110 -3.9110 -3.2971 -3.2971 -2.2926 -2.2926 -1.9725 -1.9725 -1.7289 -1.7289 -1.7044 -1.7044 -1.5437 -1.5437 -1.3978 -1.3978 -1.1539 -1.1539 -1.1301 -1.1301 -0.8928 -0.8928 -0.5645 -0.5645 -0.4247 -0.4247 -0.2862 -0.2862 -0.2409 -0.2409 -0.0903 -0.0903 0.0094 0.0094 0.1895 0.1895 0.3419 0.3419 0.5244 0.5244 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 0.9968 0.9968 0.0117 0.0117 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1768 ( 9960 PWs) bands (ev): -14.4828 -14.4827 -14.4826 -14.4824 -14.4595 -14.4595 -14.4588 -14.4587 -14.0553 -14.0551 -14.0544 -14.0541 -14.0020 -14.0019 -14.0017 -14.0016 -13.9695 -13.9694 -13.9692 -13.9692 -10.5507 -10.5504 -10.1066 -10.1062 -10.0079 -10.0079 -9.1818 -9.1815 -8.9059 -8.9056 -8.7104 -8.7093 -8.6629 -8.6619 -8.6305 -8.6296 -7.1241 -7.1221 -6.6695 -6.6678 -3.9075 -3.9075 -3.3217 -3.3212 -2.4141 -2.4140 -1.9257 -1.9235 -1.7338 -1.7315 -1.5975 -1.5946 -1.5210 -1.5182 -1.2966 -1.2937 -1.2449 -1.2447 -0.9785 -0.9782 -0.8267 -0.8237 -0.7782 -0.7767 -0.3890 -0.3844 -0.3515 -0.3504 -0.2583 -0.2581 -0.1158 -0.1110 -0.0921 -0.0911 0.2189 0.2203 0.4125 0.4138 0.5285 0.5303 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 0.9574 0.9415 0.5875 0.5686 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 9941 PWs) bands (ev): -14.4832 -14.4825 -14.4824 -14.4823 -14.4597 -14.4592 -14.4589 -14.4586 -14.0558 -14.0545 -14.0545 -14.0540 -14.0022 -14.0019 -14.0015 -14.0015 -13.9698 -13.9696 -13.9692 -13.9687 -10.6282 -10.6278 -10.0474 -10.0468 -9.9553 -9.9553 -9.2407 -9.2406 -8.7518 -8.7510 -8.7405 -8.7394 -8.7316 -8.7295 -8.6229 -8.6213 -7.0690 -7.0685 -6.7761 -6.7730 -3.8143 -3.8140 -3.6373 -3.6362 -2.1907 -2.1854 -1.9546 -1.9515 -1.8375 -1.8256 -1.6750 -1.6646 -1.6228 -1.6213 -1.4764 -1.4733 -1.0265 -1.0156 -0.9984 -0.9894 -0.7660 -0.7659 -0.7181 -0.7134 -0.3587 -0.3584 -0.3212 -0.3145 -0.1108 -0.1083 -0.0523 -0.0516 0.2882 0.2907 0.3132 0.3148 0.4407 0.4410 0.4787 0.4788 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 0.7084 0.7037 0.1333 0.0860 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 = 0.2500 0.2500 0.1768 ( 9942 PWs) bands (ev): -14.4830 -14.4827 -14.4824 -14.4824 -14.4594 -14.4591 -14.4590 -14.4589 -14.0554 -14.0548 -14.0544 -14.0542 -14.0021 -14.0020 -14.0015 -14.0015 -13.9696 -13.9695 -13.9692 -13.9689 -10.5514 -10.5512 -10.3327 -10.3325 -9.6299 -9.6298 -9.3412 -9.3411 -8.7533 -8.7528 -8.7487 -8.7483 -8.7150 -8.7134 -8.6630 -8.6629 -6.9862 -6.9856 -6.8413 -6.8390 -3.7649 -3.7644 -3.6752 -3.6743 -2.1950 -2.1897 -2.0901 -2.0836 -1.7807 -1.7766 -1.6364 -1.6332 -1.5370 -1.5267 -1.5082 -1.5051 -1.0142 -1.0040 -0.9924 -0.9893 -0.8076 -0.8036 -0.7502 -0.7501 -0.3249 -0.3220 -0.3181 -0.3173 -0.1313 -0.1266 -0.0363 -0.0331 0.2505 0.2522 0.3086 0.3093 0.4467 0.4468 0.5655 0.5662 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 0.1685 0.1409 0.1093 0.1039 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 = 0.2500-0.5000 0.0000 ( 9960 PWs) bands (ev): -14.4831 -14.4827 -14.4826 -14.4825 -14.4601 -14.4597 -14.4591 -14.4587 -14.0563 -14.0553 -14.0547 -14.0544 -14.0019 -14.0018 -14.0016 -14.0013 -13.9699 -13.9699 -13.9691 -13.9688 -10.4231 -10.4227 -9.9821 -9.9818 -9.9558 -9.9558 -9.4979 -9.4977 -8.8155 -8.8141 -8.8125 -8.8114 -8.7238 -8.7224 -8.6558 -8.6551 -6.8399 -6.8395 -6.8279 -6.8257 -3.9888 -3.9887 -3.7237 -3.7229 -2.2531 -2.2457 -1.9943 -1.9931 -1.8893 -1.8823 -1.7702 -1.7673 -1.4913 -1.4886 -1.4770 -1.4750 -1.0261 -1.0228 -0.8841 -0.8813 -0.8296 -0.8263 -0.6053 -0.6044 -0.5281 -0.5276 -0.1963 -0.1823 0.0637 0.0658 0.1621 0.1623 0.1684 0.1709 0.3248 0.3256 0.3271 0.3292 0.5430 0.5459 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 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 = 0.2500-0.5000 0.1768 ( 9926 PWs) bands (ev): -14.4830 -14.4827 -14.4826 -14.4825 -14.4598 -14.4596 -14.4591 -14.4590 -14.0558 -14.0553 -14.0549 -14.0547 -14.0019 -14.0017 -14.0016 -14.0013 -13.9697 -13.9696 -13.9693 -13.9690 -10.3960 -10.3956 -10.0535 -10.0529 -9.9548 -9.9548 -9.4362 -9.4360 -8.8656 -8.8653 -8.7474 -8.7464 -8.7226 -8.7213 -8.6860 -8.6853 -6.9369 -6.9351 -6.7351 -6.7321 -3.9805 -3.9804 -3.7197 -3.7191 -2.2978 -2.2915 -1.9656 -1.9627 -1.9483 -1.9421 -1.8188 -1.8155 -1.5276 -1.5267 -1.2820 -1.2667 -1.0074 -0.9992 -0.9545 -0.9487 -0.8301 -0.8274 -0.7296 -0.7237 -0.3440 -0.3414 -0.1703 -0.1583 0.0306 0.0336 0.0976 0.0995 0.1990 0.2009 0.2449 0.2469 0.4340 0.4369 0.5150 0.5163 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 0.4520 0.4054 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 =-0.5000-0.5000 0.0000 ( 9984 PWs) bands (ev): -14.4829 -14.4829 -14.4828 -14.4828 -14.4604 -14.4604 -14.4590 -14.4590 -14.0564 -14.0564 -14.0549 -14.0549 -14.0016 -14.0016 -14.0014 -14.0014 -13.9702 -13.9702 -13.9689 -13.9689 -10.0897 -10.0897 -9.9329 -9.9329 -9.8959 -9.8959 -9.8959 -9.8959 -8.8030 -8.8030 -8.7781 -8.7781 -8.7780 -8.7780 -8.7702 -8.7702 -6.9336 -6.9336 -6.6071 -6.6071 -4.0608 -4.0608 -4.0607 -4.0607 -2.2257 -2.2257 -2.2157 -2.2157 -1.9596 -1.9596 -1.9591 -1.9591 -1.2901 -1.2901 -1.2882 -1.2882 -1.0523 -1.0523 -0.8362 -0.8362 -0.5862 -0.5862 -0.5246 -0.5246 -0.5213 -0.5213 -0.3039 -0.3039 0.2713 0.2713 0.2725 0.2725 0.3881 0.3881 0.4660 0.4660 0.4675 0.4675 0.5157 0.5157 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 0.0415 0.0415 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 =-0.5000-0.5000 0.1768 ( 9924 PWs) bands (ev): -14.4829 -14.4829 -14.4828 -14.4828 -14.4600 -14.4600 -14.4593 -14.4593 -14.0560 -14.0560 -14.0553 -14.0553 -14.0015 -14.0015 -14.0014 -14.0014 -13.9698 -13.9698 -13.9691 -13.9691 -10.0537 -10.0537 -9.9756 -9.9756 -9.8956 -9.8956 -9.8956 -9.8956 -8.7913 -8.7913 -8.7789 -8.7789 -8.7786 -8.7786 -8.7750 -8.7750 -6.8565 -6.8565 -6.6935 -6.6935 -4.0434 -4.0434 -4.0433 -4.0433 -2.1487 -2.1487 -2.1314 -2.1314 -2.1163 -2.1163 -2.1142 -2.1142 -1.2771 -1.2771 -1.1535 -1.1535 -0.9998 -0.9998 -0.9972 -0.9972 -0.6467 -0.6467 -0.6433 -0.6433 -0.2913 -0.2913 -0.1443 -0.1443 0.2764 0.2764 0.2771 0.2771 0.3775 0.3775 0.3957 0.3958 0.4986 0.4986 0.4989 0.4990 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 0.0169 0.0169 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 -0.3466 ev ! total energy = -462.21168629 Ry Harris-Foulkes estimate = -462.21168629 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -352.23243603 Ry hartree contribution = 208.77696918 Ry xc contribution = -127.33510227 Ry ewald contribution = -191.42006666 Ry smearing contrib. (-TS) = -0.00105051 Ry convergence has been achieved in 11 iterations Writing output data file GaC5.save init_run : 4.88s CPU 2.62s WALL ( 1 calls) electrons : 100.58s CPU 55.23s WALL ( 1 calls) Called by init_run: wfcinit : 3.88s CPU 2.01s WALL ( 1 calls) potinit : 0.19s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 83.62s CPU 46.06s WALL ( 12 calls) sum_band : 14.20s CPU 7.56s WALL ( 12 calls) v_of_rho : 0.17s CPU 0.09s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.15s CPU 0.08s WALL ( 12 calls) newd : 2.46s CPU 1.43s WALL ( 12 calls) mix_rho : 0.13s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.11s WALL ( 300 calls) cegterg : 81.92s CPU 45.19s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.57s CPU 0.80s WALL ( 144 calls) addusdens : 1.17s CPU 0.78s WALL ( 12 calls) Called by *egterg: h_psi : 55.75s CPU 29.91s WALL ( 593 calls) s_psi : 3.16s CPU 1.68s WALL ( 593 calls) g_psi : 0.05s CPU 0.03s WALL ( 437 calls) cdiaghg : 18.67s CPU 11.09s WALL ( 569 calls) cegterg:over : 3.10s CPU 1.68s WALL ( 437 calls) cegterg:upda : 1.93s CPU 1.07s WALL ( 437 calls) cegterg:last : 0.59s CPU 0.41s WALL ( 144 calls) cdiaghg:chol : 0.76s CPU 0.49s WALL ( 569 calls) cdiaghg:inve : 0.49s CPU 0.30s WALL ( 569 calls) cdiaghg:para : 0.99s CPU 0.59s WALL ( 1138 calls) Called by h_psi: h_psi:vloc : 48.74s CPU 26.22s WALL ( 593 calls) h_psi:vnl : 6.89s CPU 3.64s WALL ( 593 calls) add_vuspsi : 3.76s CPU 1.94s WALL ( 593 calls) General routines calbec : 4.38s CPU 2.34s WALL ( 737 calls) fft : 0.59s CPU 0.31s WALL ( 366 calls) ffts : 0.07s CPU 0.05s WALL ( 96 calls) fftw : 55.61s CPU 29.82s WALL ( 144288 calls) interpolate : 0.18s CPU 0.11s WALL ( 96 calls) Parallel routines fft_scatter : 37.35s CPU 20.31s WALL ( 144750 calls) PWSCF : 1m49.26s CPU 1m 2.43s WALL This run was terminated on: 23: 9:17 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=