Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:26:42 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 K.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 118 69 19 7498 3377 483 Max 120 70 21 7500 3411 487 Sum 4255 2491 687 269949 122303 17473 bravais-lattice index = 14 lattice parameter (alat) = 10.7620 a.u. unit-cell volume = 3447.7513 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 278.0000 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)= 10.761990 celldm(2)= 1.656424 celldm(3)= 1.669886 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 1.656424 0.000000 ) a(3) = ( 0.000000 0.000000 1.669886 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.603710 -0.000000 ) b(3) = ( 0.000000 0.000000 0.598843 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 As 5.00 74.92160 As( 1.00) K 9.00 39.09830 K( 1.00) 8 Sym. Ops., with 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 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8282119 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8349429 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8282119 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 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 ) ( 0.8349429 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8282119 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8349429 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8282119 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8349429 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1996144), wk = 0.0444444 k( 3) = ( 0.0000000 0.2012367 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2012367 0.1996144), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1996144), wk = 0.0888889 k( 7) = ( 0.2000000 0.2012367 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2012367 0.1996144), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1996144), wk = 0.0888889 k( 11) = ( 0.4000000 0.2012367 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2012367 0.1996144), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 269949 G-vectors FFT dimensions: ( 60, 96, 96) Smooth grid: 122303 G-vectors FFT dimensions: ( 45, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 858, 68) NL pseudopotentials 1.26 Mb ( 429, 192) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.06 Mb ( 7500) G-vector shells 0.03 Mb ( 3742) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.56 Mb ( 858, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.40 Mb ( 192, 2, 68) Arrays for rho mixing 2.11 Mb ( 17280, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 55.92376, renormalised to 56.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.29E-04, avg # of iterations = 3.2 total cpu time spent up to now is 15.2 secs total energy = -316.42872321 Ry Harris-Foulkes estimate = -316.48126645 Ry estimated scf accuracy < 0.09895257 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 3.0 total cpu time spent up to now is 21.2 secs total energy = -316.45115518 Ry Harris-Foulkes estimate = -316.46503420 Ry estimated scf accuracy < 0.02955071 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-05, avg # of iterations = 2.3 total cpu time spent up to now is 26.8 secs total energy = -316.45737858 Ry Harris-Foulkes estimate = -316.45722463 Ry estimated scf accuracy < 0.00098888 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.77E-06, avg # of iterations = 7.8 total cpu time spent up to now is 33.6 secs total energy = -316.45756028 Ry Harris-Foulkes estimate = -316.45762121 Ry estimated scf accuracy < 0.00029497 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-07, avg # of iterations = 2.2 total cpu time spent up to now is 38.7 secs total energy = -316.45760496 Ry Harris-Foulkes estimate = -316.45760204 Ry estimated scf accuracy < 0.00001100 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 3.0 total cpu time spent up to now is 44.6 secs total energy = -316.45760989 Ry Harris-Foulkes estimate = -316.45760860 Ry estimated scf accuracy < 0.00000088 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 50.7 secs total energy = -316.45761033 Ry Harris-Foulkes estimate = -316.45761039 Ry estimated scf accuracy < 0.00000051 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-10, avg # of iterations = 2.0 total cpu time spent up to now is 56.0 secs total energy = -316.45761041 Ry Harris-Foulkes estimate = -316.45761041 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-11, avg # of iterations = 2.4 total cpu time spent up to now is 62.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15269 PWs) bands (ev): -30.7192 -30.7192 -30.7188 -30.7188 -30.7180 -30.7180 -30.7178 -30.7178 -14.3714 -14.3714 -14.3690 -14.3690 -14.3633 -14.3633 -14.3589 -14.3589 -14.1153 -14.1153 -14.1134 -14.1134 -14.1038 -14.1038 -14.0958 -14.0958 -14.0925 -14.0925 -14.0890 -14.0890 -14.0877 -14.0877 -14.0863 -14.0863 -9.1423 -9.1423 -9.0787 -9.0787 -9.0689 -9.0689 -9.0642 -9.0642 -0.9353 -0.9353 -0.8742 -0.8742 -0.6358 -0.6358 -0.3222 -0.3222 -0.2704 -0.2704 -0.1519 -0.1519 -0.1257 -0.1257 -0.0892 -0.0892 -0.0838 -0.0838 0.0408 0.0408 0.1601 0.1601 0.2101 0.2101 1.7115 1.7115 3.4959 3.4959 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 0.9999 0.9999 0.6924 0.6924 0.2463 0.2463 0.0219 0.0219 0.0148 0.0148 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 0.1996 ( 15258 PWs) bands (ev): -30.7191 -30.7191 -30.7189 -30.7189 -30.7180 -30.7180 -30.7178 -30.7178 -14.3708 -14.3708 -14.3696 -14.3696 -14.3622 -14.3622 -14.3600 -14.3600 -14.1148 -14.1148 -14.1139 -14.1139 -14.1019 -14.1019 -14.0979 -14.0979 -14.0916 -14.0916 -14.0898 -14.0898 -14.0874 -14.0874 -14.0868 -14.0868 -9.1255 -9.1255 -9.0906 -9.0906 -9.0737 -9.0737 -9.0647 -9.0647 -0.8360 -0.8360 -0.7088 -0.7088 -0.6089 -0.6089 -0.4544 -0.4544 -0.2808 -0.2808 -0.2375 -0.2375 -0.1486 -0.1486 -0.1248 -0.1248 -0.0585 -0.0585 -0.0017 -0.0017 0.0139 0.0139 0.1167 0.1167 2.2270 2.2270 3.0774 3.0774 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 0.9992 0.9992 0.6373 0.6373 0.2353 0.2353 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2012-0.0000 ( 15286 PWs) bands (ev): -30.7189 -30.7189 -30.7186 -30.7186 -30.7183 -30.7183 -30.7180 -30.7180 -14.3692 -14.3692 -14.3662 -14.3662 -14.3652 -14.3652 -14.3612 -14.3612 -14.1114 -14.1114 -14.1086 -14.1086 -14.1052 -14.1052 -14.0992 -14.0992 -14.0927 -14.0927 -14.0906 -14.0906 -14.0893 -14.0893 -14.0880 -14.0880 -9.1265 -9.1265 -9.0948 -9.0948 -9.0677 -9.0677 -9.0654 -9.0654 -0.8687 -0.8687 -0.7641 -0.7641 -0.7602 -0.7602 -0.3245 -0.3245 -0.2603 -0.2603 -0.2163 -0.2163 -0.1115 -0.1115 -0.0932 -0.0932 -0.0599 -0.0599 0.0126 0.0126 0.0800 0.0800 0.1597 0.1597 2.2290 2.2290 3.0758 3.0758 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 0.9998 0.9998 0.9961 0.9961 0.1037 0.1037 0.0293 0.0293 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2012 0.1996 ( 15237 PWs) bands (ev): -30.7188 -30.7188 -30.7186 -30.7186 -30.7182 -30.7182 -30.7181 -30.7181 -14.3684 -14.3684 -14.3669 -14.3669 -14.3642 -14.3642 -14.3621 -14.3621 -14.1106 -14.1106 -14.1092 -14.1092 -14.1036 -14.1036 -14.1006 -14.1006 -14.0918 -14.0918 -14.0904 -14.0904 -14.0899 -14.0899 -14.0889 -14.0889 -9.1127 -9.1127 -9.0868 -9.0868 -9.0841 -9.0841 -9.0712 -9.0712 -0.7469 -0.7469 -0.7170 -0.7170 -0.6915 -0.6915 -0.4403 -0.4403 -0.2961 -0.2961 -0.1944 -0.1944 -0.1548 -0.1548 -0.0994 -0.0994 -0.0658 -0.0658 -0.0344 -0.0344 0.0011 0.0011 0.0713 0.0713 2.5912 2.5912 3.1972 3.1973 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 0.9807 0.9807 0.7360 0.7360 0.0452 0.0452 0.0040 0.0040 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 15284 PWs) bands (ev): -30.7192 -30.7192 -30.7188 -30.7188 -30.7180 -30.7180 -30.7178 -30.7178 -14.3715 -14.3715 -14.3692 -14.3692 -14.3635 -14.3635 -14.3596 -14.3596 -14.1150 -14.1150 -14.1132 -14.1132 -14.1036 -14.1036 -14.0962 -14.0962 -14.0932 -14.0932 -14.0903 -14.0903 -14.0885 -14.0885 -14.0873 -14.0873 -9.1270 -9.1270 -9.0761 -9.0761 -9.0656 -9.0656 -9.0636 -9.0636 -0.8378 -0.8378 -0.8086 -0.8086 -0.6047 -0.6047 -0.3879 -0.3879 -0.3148 -0.3148 -0.2945 -0.2945 -0.2418 -0.2418 -0.2318 -0.2318 -0.1664 -0.1664 -0.0253 -0.0253 0.0117 0.0117 0.1482 0.1482 2.2489 2.2489 3.8513 3.8513 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 0.9994 0.9994 0.9987 0.9987 0.8671 0.8671 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1996 ( 15266 PWs) bands (ev): -30.7191 -30.7191 -30.7189 -30.7189 -30.7179 -30.7179 -30.7178 -30.7178 -14.3709 -14.3709 -14.3697 -14.3697 -14.3625 -14.3625 -14.3606 -14.3606 -14.1145 -14.1145 -14.1136 -14.1136 -14.1018 -14.1018 -14.0982 -14.0982 -14.0924 -14.0924 -14.0909 -14.0909 -14.0882 -14.0882 -14.0877 -14.0877 -9.1129 -9.1129 -9.0837 -9.0837 -9.0718 -9.0718 -9.0641 -9.0641 -0.7516 -0.7516 -0.7188 -0.7188 -0.6031 -0.6031 -0.4937 -0.4937 -0.4288 -0.4288 -0.3380 -0.3380 -0.2422 -0.2422 -0.1866 -0.1866 -0.0816 -0.0816 -0.0560 -0.0560 -0.0294 -0.0294 0.0941 0.0941 2.6108 2.6108 3.3972 3.3972 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 0.9994 0.9994 0.9665 0.9665 0.0127 0.0127 0.0019 0.0019 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2012-0.0000 ( 15302 PWs) bands (ev): -30.7189 -30.7189 -30.7186 -30.7186 -30.7183 -30.7183 -30.7180 -30.7180 -14.3693 -14.3693 -14.3666 -14.3666 -14.3653 -14.3653 -14.3618 -14.3618 -14.1110 -14.1110 -14.1085 -14.1085 -14.1049 -14.1049 -14.0992 -14.0992 -14.0935 -14.0935 -14.0915 -14.0915 -14.0907 -14.0907 -14.0891 -14.0891 -9.1144 -9.1144 -9.0889 -9.0889 -9.0651 -9.0651 -9.0641 -9.0641 -0.7871 -0.7871 -0.7177 -0.7177 -0.6991 -0.6991 -0.4671 -0.4671 -0.3866 -0.3866 -0.3207 -0.3207 -0.1977 -0.1977 -0.1429 -0.1429 -0.1039 -0.1039 -0.0748 -0.0748 0.0146 0.0146 0.0937 0.0937 2.6144 2.6144 3.3756 3.3756 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 0.9849 0.9849 0.5361 0.5361 0.0620 0.0620 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2012 0.1996 ( 15287 PWs) bands (ev): -30.7188 -30.7188 -30.7186 -30.7186 -30.7182 -30.7182 -30.7181 -30.7181 -14.3686 -14.3686 -14.3672 -14.3672 -14.3644 -14.3644 -14.3626 -14.3626 -14.1103 -14.1103 -14.1091 -14.1091 -14.1034 -14.1034 -14.1006 -14.1006 -14.0927 -14.0927 -14.0915 -14.0915 -14.0908 -14.0908 -14.0899 -14.0899 -9.1027 -9.1027 -9.0822 -9.0822 -9.0788 -9.0788 -9.0690 -9.0690 -0.7277 -0.7277 -0.7012 -0.7012 -0.6961 -0.6961 -0.5573 -0.5573 -0.3197 -0.3197 -0.2737 -0.2737 -0.2322 -0.2322 -0.1718 -0.1718 -0.1111 -0.1111 -0.0618 -0.0618 -0.0270 -0.0270 0.0479 0.0479 2.8864 2.8864 3.4922 3.4925 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 0.9999 0.9999 0.9988 0.9988 0.9066 0.9066 0.1009 0.1009 0.0030 0.0030 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 15332 PWs) bands (ev): -30.7191 -30.7191 -30.7189 -30.7189 -30.7180 -30.7180 -30.7178 -30.7178 -14.3716 -14.3716 -14.3696 -14.3696 -14.3638 -14.3638 -14.3608 -14.3608 -14.1146 -14.1146 -14.1129 -14.1129 -14.1031 -14.1031 -14.0970 -14.0970 -14.0943 -14.0943 -14.0925 -14.0925 -14.0896 -14.0896 -14.0888 -14.0888 -9.0979 -9.0979 -9.0713 -9.0713 -9.0643 -9.0643 -9.0631 -9.0631 -0.8032 -0.8032 -0.6579 -0.6579 -0.6317 -0.6317 -0.5770 -0.5770 -0.4349 -0.4349 -0.3885 -0.3885 -0.3611 -0.3611 -0.2662 -0.2662 -0.1910 -0.1910 -0.1538 -0.1538 -0.1177 -0.1177 0.0297 0.0297 3.2206 3.2206 3.8981 3.8981 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 0.9999 0.9999 0.9754 0.9754 0.7206 0.7206 0.1543 0.1543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1996 ( 15282 PWs) bands (ev): -30.7190 -30.7190 -30.7189 -30.7189 -30.7179 -30.7179 -30.7178 -30.7178 -14.3711 -14.3711 -14.3701 -14.3701 -14.3630 -14.3630 -14.3616 -14.3616 -14.1142 -14.1142 -14.1133 -14.1133 -14.1018 -14.1018 -14.0989 -14.0989 -14.0936 -14.0936 -14.0926 -14.0926 -14.0893 -14.0893 -14.0890 -14.0890 -9.0896 -9.0896 -9.0729 -9.0729 -9.0691 -9.0691 -9.0650 -9.0650 -0.8674 -0.8674 -0.7915 -0.7915 -0.6122 -0.6122 -0.5881 -0.5881 -0.4588 -0.4588 -0.3703 -0.3703 -0.2394 -0.2394 -0.2234 -0.2234 -0.1444 -0.1444 -0.1087 -0.1087 -0.0719 -0.0719 0.0231 0.0231 3.3380 3.3380 3.7183 3.7183 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 0.9993 0.9993 0.9977 0.9977 0.5644 0.5644 0.0858 0.0858 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2012-0.0000 ( 15298 PWs) bands (ev): -30.7188 -30.7188 -30.7186 -30.7186 -30.7182 -30.7182 -30.7180 -30.7180 -14.3694 -14.3694 -14.3672 -14.3672 -14.3655 -14.3655 -14.3628 -14.3628 -14.1105 -14.1105 -14.1082 -14.1082 -14.1042 -14.1042 -14.0994 -14.0994 -14.0947 -14.0947 -14.0932 -14.0932 -14.0925 -14.0925 -14.0910 -14.0910 -9.0913 -9.0913 -9.0780 -9.0780 -9.0640 -9.0640 -9.0634 -9.0634 -0.7444 -0.7444 -0.6776 -0.6776 -0.6571 -0.6571 -0.6403 -0.6403 -0.5004 -0.5004 -0.4288 -0.4288 -0.3021 -0.3021 -0.2008 -0.2008 -0.1521 -0.1521 -0.1113 -0.1113 -0.0963 -0.0963 -0.0152 -0.0152 3.3685 3.3685 3.7661 3.7661 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 0.9879 0.9879 0.6950 0.6950 0.1020 0.1020 0.0364 0.0364 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2012 0.1996 ( 15297 PWs) bands (ev): -30.7187 -30.7187 -30.7186 -30.7186 -30.7182 -30.7182 -30.7181 -30.7181 -14.3689 -14.3689 -14.3677 -14.3677 -14.3649 -14.3649 -14.3635 -14.3635 -14.1100 -14.1100 -14.1089 -14.1089 -14.1031 -14.1031 -14.1008 -14.1008 -14.0941 -14.0941 -14.0934 -14.0934 -14.0921 -14.0921 -14.0914 -14.0914 -9.0845 -9.0845 -9.0743 -9.0743 -9.0708 -9.0708 -9.0670 -9.0670 -0.8411 -0.8411 -0.7871 -0.7871 -0.7222 -0.7222 -0.6824 -0.6824 -0.3560 -0.3560 -0.3112 -0.3112 -0.2537 -0.2537 -0.1783 -0.1783 -0.1384 -0.1384 -0.0799 -0.0799 -0.0548 -0.0548 0.0010 0.0010 3.3800 3.3800 3.6480 3.6480 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 0.9997 0.9997 0.9400 0.9400 0.4542 0.4542 0.0112 0.0112 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.1409 ev ! total energy = -316.45761041 Ry Harris-Foulkes estimate = -316.45761041 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -160.72105087 Ry hartree contribution = 87.59523284 Ry xc contribution = -89.75716507 Ry ewald contribution = -153.57290624 Ry smearing contrib. (-TS) = -0.00172107 Ry convergence has been achieved in 9 iterations Writing output data file KAs.save init_run : 6.14s CPU 3.35s WALL ( 1 calls) electrons : 97.97s CPU 57.40s WALL ( 1 calls) Called by init_run: wfcinit : 4.59s CPU 2.35s WALL ( 1 calls) potinit : 0.29s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 76.16s CPU 44.71s WALL ( 10 calls) sum_band : 17.26s CPU 9.81s WALL ( 10 calls) v_of_rho : 0.24s CPU 0.13s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.23s CPU 0.12s WALL ( 10 calls) newd : 4.26s CPU 2.66s WALL ( 10 calls) mix_rho : 0.19s CPU 0.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.23s WALL ( 252 calls) cegterg : 71.16s CPU 42.14s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.90s CPU 0.96s WALL ( 120 calls) addusdens : 2.75s CPU 1.86s WALL ( 10 calls) Called by *egterg: h_psi : 54.47s CPU 31.06s WALL ( 505 calls) s_psi : 4.25s CPU 2.35s WALL ( 505 calls) g_psi : 0.13s CPU 0.07s WALL ( 373 calls) cdiaghg : 6.58s CPU 4.71s WALL ( 481 calls) cegterg:over : 2.89s CPU 1.91s WALL ( 373 calls) cegterg:upda : 2.86s CPU 1.70s WALL ( 373 calls) cegterg:last : 0.60s CPU 0.52s WALL ( 120 calls) cdiaghg:chol : 0.36s CPU 0.27s WALL ( 481 calls) cdiaghg:inve : 0.20s CPU 0.16s WALL ( 481 calls) cdiaghg:para : 0.41s CPU 0.29s WALL ( 962 calls) Called by h_psi: h_psi:vloc : 46.26s CPU 26.48s WALL ( 505 calls) h_psi:vnl : 8.00s CPU 4.47s WALL ( 505 calls) add_vuspsi : 4.23s CPU 2.34s WALL ( 505 calls) General routines calbec : 5.27s CPU 2.91s WALL ( 625 calls) fft : 0.74s CPU 0.36s WALL ( 304 calls) ffts : 0.09s CPU 0.05s WALL ( 80 calls) fftw : 52.29s CPU 29.79s WALL ( 101420 calls) interpolate : 0.23s CPU 0.12s WALL ( 80 calls) Parallel routines fft_scatter : 20.31s CPU 11.72s WALL ( 101804 calls) PWSCF : 1m47.46s CPU 1m 7.20s WALL This run was terminated on: 20:27:49 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=