Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:58 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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 61 38 10 2106 1000 150 Max 63 39 11 2112 1012 155 Sum 2233 1369 379 75951 36171 5475 bravais-lattice index = 14 lattice parameter (alat) = 9.9396 a.u. unit-cell volume = 759.2009 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 5 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 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)= 9.939581 celldm(2)= 1.000000 celldm(3)= 0.892734 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 0.892734 ) 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 1.120155 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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. # 3 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 PseudoPot. # 4 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. # 5 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) C 4.00 12.01070 C( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops. (no inversion) found 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 inv. 180 deg rotation - cart. axis [0,0,1] 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 [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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 [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 -6 -5 -2 5 6 180 deg rotation - cart. axis [0,1,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 11 -12 -11 12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2240310), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4480620), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2240310), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4480620), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2240310), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4480620), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2240310), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4480620), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2240310), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4480620), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 75951 G-vectors FFT dimensions: ( 60, 60, 54) Smooth grid: 36171 G-vectors FFT dimensions: ( 45, 45, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 258, 58) NL pseudopotentials 0.27 Mb ( 129, 138) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2107) G-vector shells 0.01 Mb ( 975) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.91 Mb ( 258, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.24 Mb ( 138, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 47.97352, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.7 total cpu time spent up to now is 9.3 secs total energy = -287.42587372 Ry Harris-Foulkes estimate = -288.30846371 Ry estimated scf accuracy < 1.21233789 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-03, avg # of iterations = 4.5 total cpu time spent up to now is 13.1 secs total energy = -287.69236130 Ry Harris-Foulkes estimate = -288.37773659 Ry estimated scf accuracy < 1.45726386 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-03, avg # of iterations = 3.1 total cpu time spent up to now is 16.0 secs total energy = -287.87256755 Ry Harris-Foulkes estimate = -287.90842096 Ry estimated scf accuracy < 0.09173640 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 5.9 total cpu time spent up to now is 20.5 secs total energy = -287.99960688 Ry Harris-Foulkes estimate = -288.01453197 Ry estimated scf accuracy < 0.06720558 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 2.0 total cpu time spent up to now is 22.7 secs total energy = -287.99254989 Ry Harris-Foulkes estimate = -288.00214510 Ry estimated scf accuracy < 0.03150152 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-05, avg # of iterations = 2.7 total cpu time spent up to now is 25.4 secs total energy = -287.99644220 Ry Harris-Foulkes estimate = -287.99695568 Ry estimated scf accuracy < 0.00238461 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-06, avg # of iterations = 5.8 total cpu time spent up to now is 28.8 secs total energy = -287.99637345 Ry Harris-Foulkes estimate = -287.99674333 Ry estimated scf accuracy < 0.00094370 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-06, avg # of iterations = 3.1 total cpu time spent up to now is 31.6 secs total energy = -287.99651096 Ry Harris-Foulkes estimate = -287.99652942 Ry estimated scf accuracy < 0.00004222 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-08, avg # of iterations = 4.1 total cpu time spent up to now is 35.2 secs total energy = -287.99654099 Ry Harris-Foulkes estimate = -287.99654526 Ry estimated scf accuracy < 0.00001096 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 2.1 total cpu time spent up to now is 37.8 secs total energy = -287.99653982 Ry Harris-Foulkes estimate = -287.99654163 Ry estimated scf accuracy < 0.00000281 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-09, avg # of iterations = 3.8 total cpu time spent up to now is 41.5 secs total energy = -287.99654170 Ry Harris-Foulkes estimate = -287.99654215 Ry estimated scf accuracy < 0.00000148 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 1.1 total cpu time spent up to now is 43.8 secs total energy = -287.99654154 Ry Harris-Foulkes estimate = -287.99654175 Ry estimated scf accuracy < 0.00000063 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 3.5 total cpu time spent up to now is 46.9 secs total energy = -287.99654171 Ry Harris-Foulkes estimate = -287.99654172 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.1 total cpu time spent up to now is 50.0 secs total energy = -287.99654171 Ry Harris-Foulkes estimate = -287.99654171 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-11, avg # of iterations = 3.3 total cpu time spent up to now is 53.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4459 PWs) bands (ev): -28.0817 -28.0817 -24.3633 -24.3633 -17.6275 -17.6275 -17.2462 -17.2462 -14.4231 -14.4231 -14.4209 -14.4209 -11.0490 -11.0490 -10.0042 -10.0042 -9.9058 -9.9058 -8.0376 -8.0376 -7.7897 -7.7897 -7.7377 -7.7377 -3.6223 -3.6223 -1.3980 -1.3980 -1.3637 -1.3637 -1.3538 -1.3538 1.2701 1.2701 1.3161 1.3161 1.7303 1.7303 2.6239 2.6239 2.6239 2.6239 2.6635 2.6635 2.7173 2.7173 4.0198 4.0198 8.2144 8.2144 9.8848 9.8848 10.8974 10.8974 10.9175 10.9175 12.1028 12.1028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2240 ( 4532 PWs) bands (ev): -28.0773 -28.0773 -24.3626 -24.3626 -17.6288 -17.6288 -17.3257 -17.3257 -14.4215 -14.4215 -14.4193 -14.4193 -10.9703 -10.9703 -9.8994 -9.8994 -9.8498 -9.8498 -8.0479 -8.0479 -7.7961 -7.7961 -7.7627 -7.7627 -3.5526 -3.5526 -1.4637 -1.4637 -1.3794 -1.3794 -1.3681 -1.3679 1.2161 1.2161 1.2614 1.2615 1.2737 1.2737 2.6355 2.6355 2.6362 2.6367 2.6591 2.6591 2.7152 2.7152 4.0208 4.0208 8.6407 8.6407 9.7652 9.7652 10.9611 10.9611 10.9756 10.9846 12.0827 12.1028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4481 ( 4568 PWs) bands (ev): -28.0700 -28.0700 -24.3613 -24.3613 -17.6307 -17.6307 -17.4479 -17.4479 -14.4189 -14.4189 -14.4167 -14.4167 -10.8779 -10.8779 -9.8890 -9.8890 -9.5507 -9.5507 -8.0660 -8.0660 -7.8064 -7.8064 -7.8019 -7.8019 -3.4377 -3.4377 -1.5728 -1.5728 -1.4018 -1.4018 -1.3906 -1.3905 0.5627 0.5627 1.1386 1.1386 1.1750 1.1750 2.6535 2.6535 2.6542 2.6542 2.6557 2.6560 2.7128 2.7128 4.0225 4.0225 9.2540 9.2540 9.9576 9.9576 11.1240 11.1240 11.1406 11.1478 11.9113 11.9402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 4501 PWs) bands (ev): -28.0803 -28.0803 -24.3630 -24.3630 -17.6401 -17.6401 -17.2477 -17.2477 -14.4516 -14.4516 -14.4419 -14.4419 -11.0092 -11.0092 -9.9738 -9.9738 -9.8352 -9.8352 -8.0400 -8.0400 -7.7947 -7.7947 -7.7398 -7.7398 -3.4129 -3.4129 -1.5368 -1.5368 -1.4148 -1.4148 -1.3560 -1.3560 1.2660 1.2660 1.3162 1.3162 1.7273 1.7273 2.3259 2.3259 2.6033 2.6033 2.6070 2.6070 2.6252 2.6252 3.8298 3.8298 8.6400 8.6400 9.8579 9.8579 11.0076 11.0076 11.2133 11.2133 11.8061 11.8061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2240 ( 4522 PWs) bands (ev): -28.0759 -28.0759 -24.3622 -24.3622 -17.6405 -17.6405 -17.3272 -17.3272 -14.4519 -14.4519 -14.4403 -14.4403 -10.9253 -10.9252 -9.8366 -9.8366 -9.8198 -9.8196 -8.0477 -8.0475 -7.8005 -7.8003 -7.7569 -7.7568 -3.3623 -3.3620 -1.5499 -1.5493 -1.4630 -1.4629 -1.3687 -1.3686 1.2162 1.2163 1.2608 1.2612 1.2734 1.2737 2.3286 2.3288 2.5901 2.5907 2.6062 2.6089 2.6394 2.6420 3.8297 3.8300 9.0545 9.0550 9.7864 9.7868 11.1008 11.1029 11.2011 11.2071 12.0496 12.0612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4481 ( 4547 PWs) bands (ev): -28.0686 -28.0686 -24.3609 -24.3609 -17.6413 -17.6413 -17.4494 -17.4494 -14.4524 -14.4524 -14.4375 -14.4375 -10.8268 -10.8268 -9.8227 -9.8226 -9.5355 -9.5354 -8.0601 -8.0599 -7.8086 -7.8084 -7.7857 -7.7855 -3.2803 -3.2801 -1.5790 -1.5784 -1.5305 -1.5303 -1.3887 -1.3886 0.5609 0.5609 1.1442 1.1444 1.1806 1.1807 2.3374 2.3377 2.5652 2.5657 2.6115 2.6125 2.6603 2.6614 3.8296 3.8298 9.5095 9.5096 10.1783 10.1786 11.2929 11.2930 11.3137 11.3189 11.8853 11.8882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 4520 PWs) bands (ev): -28.0781 -28.0781 -24.3625 -24.3625 -17.6604 -17.6604 -17.2501 -17.2501 -14.4969 -14.4969 -14.4739 -14.4739 -10.9495 -10.9495 -9.9222 -9.9222 -9.7190 -9.7190 -8.0419 -8.0419 -7.8005 -7.8005 -7.7423 -7.7423 -3.0131 -3.0131 -1.8433 -1.8433 -1.4474 -1.4474 -1.3523 -1.3523 1.2518 1.2518 1.3237 1.3237 1.7156 1.7156 1.7444 1.7444 2.5178 2.5178 2.5780 2.5780 2.5804 2.5804 3.5480 3.5480 9.5547 9.5547 9.7765 9.7765 11.1164 11.1164 11.1748 11.1748 11.8753 11.8753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2240 ( 4528 PWs) bands (ev): -28.0736 -28.0736 -24.3616 -24.3616 -17.6596 -17.6595 -17.3296 -17.3295 -14.5007 -14.5005 -14.4720 -14.4720 -10.8564 -10.8560 -9.7897 -9.7891 -9.7118 -9.7105 -8.0468 -8.0464 -7.8050 -7.8041 -7.7510 -7.7504 -3.0011 -2.9996 -1.8190 -1.8185 -1.4877 -1.4869 -1.3624 -1.3623 1.2046 1.2047 1.2593 1.2598 1.2675 1.2693 1.7524 1.7541 2.5037 2.5052 2.5324 2.5327 2.6192 2.6213 3.5462 3.5472 9.7921 9.7936 9.9512 9.9522 11.3220 11.3236 11.3333 11.3367 11.9633 11.9719 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4481 ( 4536 PWs) bands (ev): -28.0664 -28.0664 -24.3601 -24.3601 -17.6582 -17.6581 -17.4519 -17.4518 -14.5067 -14.5066 -14.4690 -14.4690 -10.7462 -10.7459 -9.7127 -9.7127 -9.5072 -9.5058 -8.0541 -8.0537 -7.8110 -7.8103 -7.7645 -7.7642 -2.9832 -2.9823 -1.7700 -1.7698 -1.5561 -1.5555 -1.3783 -1.3783 0.5555 0.5561 1.1347 1.1355 1.1722 1.1723 1.7721 1.7723 2.4580 2.4581 2.4980 2.4986 2.6662 2.6672 3.5431 3.5437 9.8559 9.8563 10.7652 10.7666 11.6206 11.6212 11.6469 11.6550 12.0999 12.1060 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 4529 PWs) bands (ev): -28.0785 -28.0785 -24.3626 -24.3626 -17.6574 -17.6554 -17.2497 -17.2496 -14.5323 -14.5221 -14.4286 -14.4281 -10.9760 -10.9458 -9.9424 -9.9206 -9.7672 -9.7197 -8.0460 -8.0369 -7.8067 -7.7918 -7.7432 -7.7402 -3.0987 -3.0930 -1.8155 -1.8102 -1.4413 -1.4412 -1.3246 -1.3207 1.2479 1.2720 1.3060 1.3290 1.7214 1.7225 1.9146 1.9182 2.4694 2.4779 2.5569 2.5569 2.6125 2.6126 3.5877 3.5919 9.3059 9.3067 9.7613 9.7634 11.2959 11.2989 11.3626 11.3630 11.5912 11.5913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2240 ( 4528 PWs) bands (ev): -28.0740 -28.0740 -24.3617 -24.3617 -17.6568 -17.6548 -17.3291 -17.3291 -14.5348 -14.5248 -14.4271 -14.4267 -10.8869 -10.8519 -9.8021 -9.7906 -9.7561 -9.7148 -8.0520 -8.0415 -7.8117 -7.7957 -7.7534 -7.7500 -3.0767 -3.0708 -1.7997 -1.7946 -1.4834 -1.4830 -1.3336 -1.3296 1.1805 1.2205 1.2428 1.2665 1.2712 1.2896 1.9204 1.9230 2.4656 2.4748 2.5364 2.5376 2.6274 2.6277 3.5867 3.5911 9.7026 9.7036 9.7819 9.7839 11.3678 11.3726 11.4514 11.4642 11.8713 11.8847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4481 ( 4528 PWs) bands (ev): -28.0668 -28.0668 -24.3603 -24.3603 -17.6558 -17.6538 -17.4514 -17.4513 -14.5390 -14.5292 -14.4247 -14.4245 -10.7819 -10.7412 -9.7564 -9.7118 -9.5179 -9.5080 -8.0617 -8.0484 -7.8193 -7.8011 -7.7704 -7.7665 -3.0443 -3.0380 -1.7631 -1.7582 -1.5570 -1.5560 -1.3480 -1.3441 0.5570 0.5572 1.0786 1.1117 1.1947 1.2293 1.9300 1.9321 2.4636 2.4729 2.4856 2.4873 2.6597 2.6604 3.5845 3.5892 9.7957 9.7960 10.6072 10.6084 11.5256 11.5384 11.6258 11.6387 12.1015 12.1053 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 4543 PWs) bands (ev): -28.0774 -28.0774 -24.3623 -24.3623 -17.6679 -17.6648 -17.2509 -17.2508 -14.5822 -14.5664 -14.4182 -14.4174 -10.9559 -10.9107 -9.9214 -9.8852 -9.7260 -9.6511 -8.0481 -8.0342 -7.8123 -7.7888 -7.7449 -7.7402 -2.8513 -2.8428 -2.0295 -2.0213 -1.4585 -1.4584 -1.2995 -1.2902 1.2339 1.2697 1.3058 1.3386 1.6754 1.6868 1.7192 1.7211 2.3530 2.3579 2.5300 2.5301 2.6187 2.6189 3.4393 3.4450 9.6813 9.6840 9.8406 9.8415 11.2018 11.2025 11.4857 11.4905 11.9218 11.9416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2240 ( 4525 PWs) bands (ev): -28.0729 -28.0729 -24.3614 -24.3614 -17.6666 -17.6634 -17.3304 -17.3303 -14.5866 -14.5709 -14.4167 -14.4159 -10.8631 -10.8105 -9.7839 -9.7600 -9.7161 -9.6474 -8.0543 -8.0376 -7.8175 -7.7920 -7.7519 -7.7470 -2.8571 -2.8480 -1.9870 -1.9789 -1.4920 -1.4911 -1.3058 -1.2966 1.1500 1.1897 1.2476 1.2592 1.2769 1.3047 1.6832 1.6953 2.3526 2.3587 2.5097 2.5117 2.6300 2.6308 3.4376 3.4437 9.7625 9.7651 10.2380 10.2391 11.3626 11.3696 11.6041 11.6097 11.9592 11.9641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4481 ( 4527 PWs) bands (ev): -28.0657 -28.0657 -24.3599 -24.3599 -17.6645 -17.6612 -17.4527 -17.4525 -14.5937 -14.5783 -14.4142 -14.4135 -10.7530 -10.6915 -9.7122 -9.6444 -9.5057 -9.4897 -8.0643 -8.0426 -7.8260 -7.7966 -7.7631 -7.7579 -2.8677 -2.8579 -1.9139 -1.9057 -1.5462 -1.5446 -1.3160 -1.3069 0.5528 0.5532 1.0227 1.0544 1.2176 1.2517 1.6818 1.6944 2.3575 2.3647 2.4603 2.4642 2.6573 2.6587 3.4343 3.4409 9.9492 9.9498 11.0312 11.0331 11.6030 11.6163 11.8546 11.8700 12.1609 12.1757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.1639 ev ! total energy = -287.99654171 Ry Harris-Foulkes estimate = -287.99654171 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -124.92923391 Ry hartree contribution = 85.15682787 Ry xc contribution = -66.65117169 Ry ewald contribution = -181.57296398 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file KSrCO3F.save init_run : 3.43s CPU 1.88s WALL ( 1 calls) electrons : 91.72s CPU 48.06s WALL ( 1 calls) Called by init_run: wfcinit : 1.87s CPU 0.98s WALL ( 1 calls) potinit : 0.23s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 74.80s CPU 39.04s WALL ( 15 calls) sum_band : 12.82s CPU 6.90s WALL ( 15 calls) v_of_rho : 0.19s CPU 0.11s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.17s CPU 0.10s WALL ( 16 calls) newd : 3.68s CPU 1.91s WALL ( 16 calls) mix_rho : 0.22s CPU 0.10s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.11s WALL ( 465 calls) cegterg : 72.68s CPU 37.93s WALL ( 225 calls) Called by sum_band: sum_band:bec : 1.98s CPU 1.01s WALL ( 225 calls) addusdens : 1.94s CPU 1.20s WALL ( 15 calls) Called by *egterg: h_psi : 43.02s CPU 22.67s WALL ( 1078 calls) s_psi : 2.31s CPU 1.21s WALL ( 1078 calls) g_psi : 0.06s CPU 0.03s WALL ( 838 calls) cdiaghg : 21.98s CPU 11.40s WALL ( 1063 calls) cegterg:over : 2.40s CPU 1.17s WALL ( 838 calls) cegterg:upda : 1.97s CPU 1.00s WALL ( 838 calls) cegterg:last : 0.62s CPU 0.31s WALL ( 225 calls) cdiaghg:chol : 1.24s CPU 0.64s WALL ( 1063 calls) cdiaghg:inve : 0.65s CPU 0.38s WALL ( 1063 calls) cdiaghg:para : 1.20s CPU 0.67s WALL ( 2126 calls) Called by h_psi: h_psi:vloc : 37.34s CPU 19.73s WALL ( 1078 calls) h_psi:vnl : 5.60s CPU 2.90s WALL ( 1078 calls) add_vuspsi : 3.22s CPU 1.60s WALL ( 1078 calls) General routines calbec : 3.20s CPU 1.74s WALL ( 1303 calls) fft : 0.54s CPU 0.29s WALL ( 480 calls) ffts : 0.08s CPU 0.05s WALL ( 124 calls) fftw : 41.90s CPU 22.11s WALL ( 163012 calls) interpolate : 0.19s CPU 0.10s WALL ( 124 calls) Parallel routines fft_scatter : 15.58s CPU 8.32s WALL ( 163616 calls) PWSCF : 1m39.08s CPU 0m54.82s WALL This run was terminated on: 15:41:53 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=