Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:55 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 62 38 10 2178 1035 156 Max 63 39 11 2183 1053 161 Sum 2245 1393 385 78473 37577 5709 bravais-lattice index = 14 lattice parameter (alat) = 10.0155 a.u. unit-cell volume = 786.3473 (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)= 10.015548 celldm(2)= 1.000000 celldm(3)= 0.903774 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 0.903774 ) 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 1.106472 ) 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 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. # 4 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 PseudoPot. # 5 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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) C 4.00 12.01070 C( 1.00) Sr 10.00 87.62000 Sr( 1.00) Rb 9.00 85.46780 Rb( 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 0.2212944), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4425887), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2212944), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4425887), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2212944), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4425887), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2212944), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4425887), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2212944), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4425887), 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: 78473 G-vectors FFT dimensions: ( 60, 60, 54) Smooth grid: 37577 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 266, 58) NL pseudopotentials 0.28 Mb ( 133, 138) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2183) G-vector shells 0.01 Mb ( 963) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.94 Mb ( 266, 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 47.96951, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 6.6 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 9.7 secs total energy = -287.84084592 Ry Harris-Foulkes estimate = -288.72637627 Ry estimated scf accuracy < 1.21020910 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-03, avg # of iterations = 4.3 total cpu time spent up to now is 13.3 secs total energy = -288.09737596 Ry Harris-Foulkes estimate = -288.79681591 Ry estimated scf accuracy < 1.49288537 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-03, avg # of iterations = 2.8 total cpu time spent up to now is 15.9 secs total energy = -288.27289805 Ry Harris-Foulkes estimate = -288.31228497 Ry estimated scf accuracy < 0.11020391 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-04, avg # of iterations = 5.3 total cpu time spent up to now is 20.6 secs total energy = -288.41339907 Ry Harris-Foulkes estimate = -288.42667264 Ry estimated scf accuracy < 0.06548433 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 1.7 total cpu time spent up to now is 23.1 secs total energy = -288.40635562 Ry Harris-Foulkes estimate = -288.41548353 Ry estimated scf accuracy < 0.03199928 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-05, avg # of iterations = 2.0 total cpu time spent up to now is 26.0 secs total energy = -288.40909476 Ry Harris-Foulkes estimate = -288.41011866 Ry estimated scf accuracy < 0.00349310 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-06, avg # of iterations = 4.5 total cpu time spent up to now is 29.5 secs total energy = -288.40907619 Ry Harris-Foulkes estimate = -288.40945138 Ry estimated scf accuracy < 0.00087972 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-06, avg # of iterations = 4.7 total cpu time spent up to now is 32.8 secs total energy = -288.40933534 Ry Harris-Foulkes estimate = -288.40933846 Ry estimated scf accuracy < 0.00000779 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 4.8 total cpu time spent up to now is 36.4 secs total energy = -288.40934582 Ry Harris-Foulkes estimate = -288.40934833 Ry estimated scf accuracy < 0.00000548 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 3.0 total cpu time spent up to now is 39.0 secs total energy = -288.40934630 Ry Harris-Foulkes estimate = -288.40934652 Ry estimated scf accuracy < 0.00000052 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 4.0 total cpu time spent up to now is 42.4 secs total energy = -288.40934652 Ry Harris-Foulkes estimate = -288.40934653 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-11, avg # of iterations = 3.3 total cpu time spent up to now is 45.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4689 PWs) bands (ev): -28.0156 -28.0156 -20.4739 -20.4739 -17.2720 -17.2720 -16.8744 -16.8744 -14.1059 -14.1059 -14.1035 -14.1035 -10.9456 -10.9456 -9.8801 -9.8801 -9.8056 -9.8056 -5.2161 -5.2161 -4.3782 -4.3782 -4.3510 -4.3510 -3.3250 -3.3250 -1.0587 -1.0587 -1.0326 -1.0326 -0.9612 -0.9612 1.6310 1.6310 1.6820 1.6820 1.9472 1.9472 2.8755 2.8755 2.8757 2.8757 2.9038 2.9038 2.9559 2.9559 4.2719 4.2719 8.5393 8.5393 10.2456 10.2456 10.9611 10.9611 10.9826 10.9826 12.3241 12.3242 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 0.2213 ( 4700 PWs) bands (ev): -28.0125 -28.0125 -20.4711 -20.4711 -17.2758 -17.2758 -16.9386 -16.9386 -14.1045 -14.1045 -14.1022 -14.1022 -10.8830 -10.8830 -9.8014 -9.8014 -9.7537 -9.7537 -5.2602 -5.2602 -4.5024 -4.5024 -4.3819 -4.3817 -3.0573 -3.0573 -1.0915 -1.0915 -1.0667 -1.0660 -1.0470 -1.0470 1.5436 1.5436 1.5904 1.5904 1.6340 1.6340 2.8952 2.8952 2.9208 2.9224 2.9224 2.9252 2.9527 2.9562 4.2729 4.2729 8.9706 8.9706 10.0743 10.0743 11.0198 11.0198 11.0354 11.0415 12.2598 12.2823 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 0.4426 ( 4694 PWs) bands (ev): -28.0074 -28.0074 -20.4665 -20.4665 -17.2819 -17.2819 -17.0380 -17.0380 -14.1023 -14.1023 -14.1001 -14.1001 -10.8052 -10.8052 -9.7946 -9.7946 -9.5172 -9.5172 -5.3410 -5.3410 -4.6490 -4.6490 -4.3877 -4.3876 -2.6932 -2.6932 -1.2178 -1.2178 -1.1289 -1.1289 -1.1193 -1.1189 0.9351 0.9351 1.5173 1.5173 1.5583 1.5583 2.8896 2.8896 2.9447 2.9458 2.9892 2.9892 3.0040 3.0046 4.2745 4.2745 9.6524 9.6524 10.1237 10.1237 11.1968 11.1968 11.2124 11.2179 11.9998 12.0099 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 ( 4687 PWs) bands (ev): -28.0144 -28.0144 -20.4716 -20.4716 -17.2854 -17.2854 -16.8778 -16.8778 -14.1312 -14.1312 -14.1237 -14.1237 -10.9079 -10.9079 -9.8541 -9.8541 -9.7416 -9.7416 -5.2205 -5.2205 -4.3967 -4.3967 -4.3478 -4.3478 -3.1044 -3.1044 -1.2177 -1.2177 -1.0472 -1.0472 -1.0170 -1.0170 1.6341 1.6341 1.6923 1.6923 1.9432 1.9432 2.5797 2.5797 2.8584 2.8584 2.8696 2.8696 2.9079 2.9079 4.0881 4.0881 8.9988 8.9988 10.1652 10.1652 11.0685 11.0685 11.2910 11.2910 11.9772 11.9773 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 0.2213 ( 4688 PWs) bands (ev): -28.0113 -28.0113 -20.4689 -20.4689 -17.2878 -17.2878 -16.9421 -16.9421 -14.1323 -14.1322 -14.1225 -14.1225 -10.8416 -10.8414 -9.7434 -9.7434 -9.7274 -9.7274 -5.2530 -5.2500 -4.4707 -4.4632 -4.3900 -4.3899 -2.9255 -2.9176 -1.2498 -1.2493 -1.0772 -1.0744 -1.0531 -1.0511 1.5394 1.5400 1.6026 1.6029 1.6484 1.6487 2.5834 2.5839 2.8508 2.8529 2.9032 2.9053 2.9201 2.9222 4.0869 4.0874 9.4120 9.4121 10.0609 10.0616 11.1635 11.1647 11.2806 11.2836 12.2472 12.2607 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 0.4426 ( 4713 PWs) bands (ev): -28.0062 -28.0062 -20.4644 -20.4644 -17.2916 -17.2916 -17.0417 -17.0417 -14.1340 -14.1340 -14.1203 -14.1203 -10.7590 -10.7590 -9.7334 -9.7333 -9.5020 -9.5020 -5.3073 -5.3056 -4.5904 -4.5867 -4.3988 -4.3987 -2.6765 -2.6720 -1.2533 -1.2529 -1.1621 -1.1581 -1.1140 -1.1140 0.9306 0.9307 1.5425 1.5429 1.5808 1.5808 2.5953 2.5958 2.8501 2.8508 2.8928 2.8940 2.9922 2.9928 4.0848 4.0851 9.8593 9.8593 10.3955 10.3958 11.3833 11.3841 11.4214 11.4240 11.9526 11.9558 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 ( 4704 PWs) bands (ev): -28.0126 -28.0126 -20.4680 -20.4680 -17.3073 -17.3073 -16.8832 -16.8832 -14.1714 -14.1714 -14.1545 -14.1545 -10.8512 -10.8512 -9.8102 -9.8102 -9.6364 -9.6364 -5.2241 -5.2241 -4.4143 -4.4143 -4.3388 -4.3388 -2.6980 -2.6980 -1.5291 -1.5291 -1.1150 -1.1150 -1.0429 -1.0429 1.6209 1.6209 1.7244 1.7244 1.9346 1.9346 2.0285 2.0285 2.7693 2.7693 2.8315 2.8315 2.9692 2.9692 3.8145 3.8145 9.9235 9.9235 9.9898 9.9898 11.2293 11.2293 11.3815 11.3815 11.9798 11.9798 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 0.2213 ( 4691 PWs) bands (ev): -28.0095 -28.0095 -20.4653 -20.4653 -17.3073 -17.3072 -16.9477 -16.9476 -14.1767 -14.1765 -14.1532 -14.1532 -10.7780 -10.7778 -9.7003 -9.7000 -9.6302 -9.6296 -5.2449 -5.2374 -4.4324 -4.4179 -4.3931 -4.3882 -2.6697 -2.6466 -1.4735 -1.4712 -1.1245 -1.1126 -1.0652 -1.0644 1.5288 1.5293 1.5883 1.5897 1.6791 1.6798 2.0455 2.0464 2.7491 2.7508 2.8934 2.8963 2.9047 2.9057 3.8107 3.8120 9.9963 10.0001 10.2941 10.2966 11.4016 11.4016 11.6033 11.6109 12.1108 12.1180 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 0.4426 ( 4688 PWs) bands (ev): -28.0044 -28.0044 -20.4610 -20.4610 -17.3071 -17.3070 -17.0477 -17.0476 -14.1853 -14.1852 -14.1508 -14.1508 -10.6864 -10.6863 -9.6333 -9.6333 -9.4737 -9.4731 -5.2720 -5.2677 -4.4910 -4.4800 -4.4180 -4.4177 -2.6284 -2.6164 -1.3395 -1.3341 -1.1548 -1.1421 -1.0996 -1.0994 0.9195 0.9201 1.5284 1.5288 1.6087 1.6091 2.0731 2.0751 2.7412 2.7418 2.7827 2.7872 2.9827 2.9839 3.8031 3.8039 10.1076 10.1079 10.9723 10.9759 11.7463 11.7471 11.9377 11.9561 12.2216 12.2311 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 ( 4687 PWs) bands (ev): -28.0129 -28.0129 -20.4687 -20.4687 -17.3040 -17.3021 -16.8822 -16.8821 -14.2064 -14.1956 -14.1111 -14.1104 -10.8772 -10.8469 -9.8274 -9.8084 -9.6801 -9.6368 -5.2380 -5.2083 -4.4418 -4.3790 -4.3484 -4.3315 -2.7883 -2.7814 -1.4933 -1.4861 -1.0981 -1.0981 -1.0221 -1.0148 1.6100 1.6407 1.7071 1.7292 1.9354 1.9358 2.1942 2.1952 2.7228 2.7304 2.8558 2.8558 2.9409 2.9411 3.8539 3.8574 9.6857 9.6895 9.9777 9.9791 11.3833 11.3859 11.5365 11.5378 11.6753 11.6766 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 0.2213 ( 4692 PWs) bands (ev): -28.0098 -28.0098 -20.4660 -20.4660 -17.3044 -17.3024 -16.9467 -16.9466 -14.2103 -14.1998 -14.1101 -14.1096 -10.8071 -10.7732 -9.7114 -9.7012 -9.6708 -9.6330 -5.2578 -5.2279 -4.4547 -4.4164 -4.3996 -4.3742 -2.7188 -2.7066 -1.4597 -1.4551 -1.1099 -1.1046 -1.0397 -1.0336 1.5272 1.5323 1.5691 1.5973 1.6703 1.6957 2.1971 2.1989 2.7187 2.7265 2.8891 2.8915 2.9113 2.9137 3.8509 3.8547 9.9815 9.9837 10.0793 10.0846 11.4669 11.4682 11.6002 11.6032 12.0448 12.0549 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 0.4426 ( 4677 PWs) bands (ev): -28.0047 -28.0047 -20.4617 -20.4617 -17.3049 -17.3029 -17.0466 -17.0465 -14.2168 -14.2066 -14.1084 -14.1081 -10.7196 -10.6811 -9.6735 -9.6315 -9.4850 -9.4748 -5.2909 -5.2612 -4.5186 -4.4937 -4.4465 -4.3812 -2.6365 -2.6292 -1.3510 -1.3453 -1.1600 -1.1472 -1.0717 -1.0671 0.9219 0.9220 1.4846 1.5178 1.6170 1.6446 2.2068 2.2108 2.7198 2.7270 2.8010 2.8049 2.9860 2.9943 3.8447 3.8489 10.0643 10.0664 10.8550 10.8600 11.6663 11.6725 11.8477 11.8500 12.1826 12.1846 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 ( 4696 PWs) bands (ev): -28.0120 -28.0120 -20.4668 -20.4668 -17.3155 -17.3124 -16.8849 -16.8849 -14.2523 -14.2359 -14.1014 -14.1005 -10.8585 -10.8129 -9.8095 -9.7779 -9.6424 -9.5744 -5.2465 -5.1997 -4.4622 -4.3648 -4.3469 -4.3206 -2.5437 -2.5328 -1.7093 -1.7002 -1.1457 -1.1457 -1.0051 -0.9918 1.5885 1.6268 1.7308 1.7541 1.9291 1.9307 1.9819 1.9892 2.6111 2.6152 2.8600 2.8600 2.9621 2.9623 3.7103 3.7150 9.8425 9.8443 10.1357 10.1496 11.5404 11.5565 11.5722 11.5764 12.0262 12.0313 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 0.2213 ( 4699 PWs) bands (ev): -28.0089 -28.0089 -20.4642 -20.4642 -17.3145 -17.3114 -16.9495 -16.9494 -14.2587 -14.2424 -14.1004 -14.0995 -10.7857 -10.7345 -9.6956 -9.6737 -9.6348 -9.5714 -5.2629 -5.2146 -4.4685 -4.4013 -4.3707 -4.3639 -2.5640 -2.5490 -1.6008 -1.5928 -1.1408 -1.1300 -1.0185 -1.0069 1.5100 1.5232 1.5380 1.5608 1.7015 1.7235 1.9814 1.9908 2.6118 2.6167 2.8875 2.8902 2.9182 2.9238 3.7061 3.7113 9.9298 9.9322 10.5152 10.5295 11.6168 11.6286 11.7813 11.8043 12.1205 12.1284 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 0.4426 ( 4698 PWs) bands (ev): -28.0038 -28.0038 -20.4600 -20.4599 -17.3130 -17.3098 -17.0496 -17.0494 -14.2690 -14.2530 -14.0986 -14.0978 -10.6945 -10.6360 -9.6344 -9.5699 -9.4734 -9.4569 -5.2898 -5.2394 -4.4804 -4.4718 -4.4401 -4.3709 -2.5978 -2.5878 -1.4128 -1.4061 -1.1378 -1.1183 -1.0400 -1.0305 0.9131 0.9135 1.4184 1.4493 1.6534 1.6751 1.9701 1.9827 2.6274 2.6325 2.7776 2.7821 2.9856 2.9968 3.6978 3.7039 10.1783 10.1807 11.2255 11.2365 11.8281 11.8498 12.0687 12.0939 12.3891 12.4064 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 7.3740 ev ! total energy = -288.40934652 Ry Harris-Foulkes estimate = -288.40934652 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -116.96399746 Ry hartree contribution = 82.07163415 Ry xc contribution = -74.72131140 Ry ewald contribution = -178.79567182 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file RbSrCO3F.save init_run : 3.36s CPU 1.82s WALL ( 1 calls) electrons : 76.82s CPU 40.43s WALL ( 1 calls) Called by init_run: wfcinit : 1.91s CPU 0.99s WALL ( 1 calls) potinit : 0.28s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 63.16s CPU 33.08s WALL ( 12 calls) sum_band : 10.36s CPU 5.59s WALL ( 12 calls) v_of_rho : 0.17s CPU 0.09s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.15s CPU 0.08s WALL ( 13 calls) newd : 3.09s CPU 1.64s WALL ( 13 calls) mix_rho : 0.15s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.10s WALL ( 375 calls) cegterg : 61.32s CPU 32.14s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.62s CPU 0.81s WALL ( 180 calls) addusdens : 1.62s CPU 1.01s WALL ( 12 calls) Called by *egterg: h_psi : 36.06s CPU 19.08s WALL ( 917 calls) s_psi : 2.01s CPU 1.02s WALL ( 917 calls) g_psi : 0.06s CPU 0.03s WALL ( 722 calls) cdiaghg : 19.14s CPU 9.86s WALL ( 902 calls) cegterg:over : 1.96s CPU 1.02s WALL ( 722 calls) cegterg:upda : 1.71s CPU 0.88s WALL ( 722 calls) cegterg:last : 0.47s CPU 0.26s WALL ( 180 calls) cdiaghg:chol : 1.12s CPU 0.55s WALL ( 902 calls) cdiaghg:inve : 0.55s CPU 0.33s WALL ( 902 calls) cdiaghg:para : 1.20s CPU 0.58s WALL ( 1804 calls) Called by h_psi: h_psi:vloc : 31.26s CPU 16.63s WALL ( 917 calls) h_psi:vnl : 4.70s CPU 2.41s WALL ( 917 calls) add_vuspsi : 2.59s CPU 1.34s WALL ( 917 calls) General routines calbec : 2.80s CPU 1.43s WALL ( 1097 calls) fft : 0.46s CPU 0.22s WALL ( 387 calls) ffts : 0.06s CPU 0.04s WALL ( 100 calls) fftw : 34.81s CPU 18.51s WALL ( 134688 calls) interpolate : 0.16s CPU 0.08s WALL ( 100 calls) Parallel routines fft_scatter : 16.88s CPU 8.70s WALL ( 135175 calls) PWSCF : 1m24.08s CPU 0m47.01s WALL This run was terminated on: 15:41:42 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=