Program PWSCF v.5.1.1 starts on 27Aug2015 at 17:50:49 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), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 26 7 1526 595 93 Max 51 27 8 1527 616 98 Sum 2335 1261 361 73265 29123 4573 bravais-lattice index = 14 lattice parameter (alat) = 11.3794 a.u. unit-cell volume = 1041.9418 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 259.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.379403 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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. # 2 for Rb read from file: /home/autes/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 Sb 5.00 121.76000 Sb( 1.00) Rb 9.00 85.46780 Rb( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 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 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 19 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 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 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 = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 73265 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 29123 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 160, 22) NL pseudopotentials 0.08 Mb ( 80, 68) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1527) G-vector shells 0.00 Mb ( 470) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 160, 88) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.05 Mb ( 68, 2, 22) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 13.97657, renormalised to 14.00000 Starting wfc are 24 randomized atomic wfcs total cpu time spent up to now is 37.5 secs per-process dynamical memory: 34.1 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 4.4 total cpu time spent up to now is 43.5 secs total energy = -79.01292101 Ry Harris-Foulkes estimate = -79.01755377 Ry estimated scf accuracy < 0.01871043 Ry iteration # 2 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 1.6 total cpu time spent up to now is 45.3 secs total energy = -79.01326868 Ry Harris-Foulkes estimate = -79.01388764 Ry estimated scf accuracy < 0.00502112 Ry iteration # 3 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.59E-05, avg # of iterations = 4.0 total cpu time spent up to now is 47.3 secs total energy = -79.01435107 Ry Harris-Foulkes estimate = -79.01411861 Ry estimated scf accuracy < 0.00060510 Ry iteration # 4 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.32E-06, avg # of iterations = 7.8 total cpu time spent up to now is 49.7 secs total energy = -79.01441927 Ry Harris-Foulkes estimate = -79.01455572 Ry estimated scf accuracy < 0.00023297 Ry iteration # 5 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-06, avg # of iterations = 2.1 total cpu time spent up to now is 51.2 secs total energy = -79.01446928 Ry Harris-Foulkes estimate = -79.01446481 Ry estimated scf accuracy < 0.00000166 Ry iteration # 6 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 4.0 total cpu time spent up to now is 53.2 secs total energy = -79.01447020 Ry Harris-Foulkes estimate = -79.01447454 Ry estimated scf accuracy < 0.00000842 Ry iteration # 7 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 3.0 total cpu time spent up to now is 54.9 secs total energy = -79.01447139 Ry Harris-Foulkes estimate = -79.01447140 Ry estimated scf accuracy < 0.00000020 Ry iteration # 8 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-09, avg # of iterations = 2.0 total cpu time spent up to now is 56.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3695 PWs) bands (ev): -26.7775 -26.7775 -11.4813 -11.4813 -10.6079 -10.6079 -10.6079 -10.6079 -7.5527 -7.5527 -0.1826 -0.1826 0.3833 0.3833 0.3833 0.3833 2.4714 2.4714 5.4978 5.4978 5.4978 6.2622 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 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 0.2449 ( 3650 PWs) bands (ev): -26.7772 -26.7772 -11.4860 -11.4860 -10.6210 -10.6210 -10.6093 -10.6093 -7.5093 -7.5093 -0.2864 -0.2864 0.2091 0.2091 0.3928 0.3931 3.0882 3.0882 5.2355 5.2355 5.2363 5.7771 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 0.9333 0.9333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 3642 PWs) bands (ev): -26.7770 -26.7770 -11.4939 -11.4939 -10.6415 -10.6415 -10.6118 -10.6118 -7.4397 -7.4397 -0.4830 -0.4830 0.1177 0.1177 0.4056 0.4058 3.8643 3.8643 4.9786 4.9787 5.1635 5.1638 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 3650 PWs) bands (ev): -26.7772 -26.7772 -11.4860 -11.4860 -10.6210 -10.6210 -10.6093 -10.6093 -7.5093 -7.5093 -0.2864 -0.2864 0.2091 0.2091 0.3928 0.3931 3.0882 3.0882 5.2355 5.2355 5.2366 5.7772 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 0.9333 0.9333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 3643 PWs) bands (ev): -26.7772 -26.7772 -11.4876 -11.4876 -10.6236 -10.6236 -10.6116 -10.6116 -7.4949 -7.4949 -0.3158 -0.3158 0.1873 0.1873 0.3722 0.3722 3.2854 3.2854 4.6514 4.6514 5.7488 5.7490 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 0.9858 0.9858 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 3643 PWs) bands (ev): -26.7770 -26.7770 -11.4984 -11.4904 -10.6470 -10.6333 -10.6155 -10.6149 -7.4388 -7.4298 -0.4667 -0.4228 0.0726 0.1220 0.3428 0.3523 3.8975 3.9152 4.5090 4.5414 5.1877 5.2092 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 0.9999 0.0008 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 3657 PWs) bands (ev): -26.7769 -26.7769 -11.5034 -11.4905 -10.6576 -10.6340 -10.6184 -10.6159 -7.4186 -7.4041 -0.4944 -0.4148 -0.0086 0.0777 0.3214 0.3340 4.2072 4.2080 4.4288 4.4342 5.2239 5.3436 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 0.0036 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 3647 PWs) bands (ev): -26.7771 -26.7771 -11.4958 -11.4878 -10.6416 -10.6266 -10.6145 -10.6127 -7.4619 -7.4529 -0.4152 -0.3585 0.0749 0.1373 0.3535 0.3591 3.7866 3.7969 4.9611 4.9661 4.9880 5.2811 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 0.9996 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 3642 PWs) bands (ev): -26.7770 -26.7770 -11.4939 -11.4939 -10.6415 -10.6415 -10.6118 -10.6118 -7.4397 -7.4397 -0.4830 -0.4830 0.1177 0.1177 0.4056 0.4058 3.8643 3.8643 4.9786 4.9788 5.1634 5.1637 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 3643 PWs) bands (ev): -26.7770 -26.7770 -11.4984 -11.4904 -10.6470 -10.6333 -10.6155 -10.6149 -7.4388 -7.4298 -0.4667 -0.4228 0.0726 0.1220 0.3428 0.3523 3.8975 3.9152 4.5090 4.5414 5.1877 5.2092 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 0.9999 0.0008 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 3639 PWs) bands (ev): -26.7769 -26.7769 -11.4980 -11.4980 -10.6478 -10.6478 -10.6179 -10.6179 -7.4025 -7.4025 -0.5336 -0.5336 0.1038 0.1038 0.3603 0.3603 3.5861 3.5861 4.4614 4.4614 5.6536 5.6536 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 3632 PWs) bands (ev): -26.7768 -26.7768 -11.5059 -11.4930 -10.6618 -10.6386 -10.6213 -10.6191 -7.3956 -7.3812 -0.5258 -0.4628 0.0038 0.0751 0.2973 0.3168 3.6768 3.6839 4.4697 4.5125 5.7762 5.7818 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 0.0210 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 3657 PWs) bands (ev): -26.7769 -26.7769 -11.5034 -11.4905 -10.6576 -10.6340 -10.6184 -10.6159 -7.4186 -7.4041 -0.4944 -0.4148 -0.0087 0.0777 0.3214 0.3340 4.2072 4.2080 4.4288 4.4342 5.2239 5.3437 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 0.0036 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 3643 PWs) bands (ev): -26.7770 -26.7770 -11.4984 -11.4904 -10.6470 -10.6333 -10.6155 -10.6149 -7.4388 -7.4298 -0.4667 -0.4228 0.0726 0.1220 0.3428 0.3523 3.8975 3.9152 4.5090 4.5414 5.1878 5.2093 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 0.9999 0.0008 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 3647 PWs) bands (ev): -26.7771 -26.7771 -11.4958 -11.4878 -10.6416 -10.6266 -10.6145 -10.6127 -7.4619 -7.4529 -0.4152 -0.3585 0.0749 0.1373 0.3535 0.3591 3.7866 3.7969 4.9615 4.9654 4.9883 5.2813 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 0.9996 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 3653 PWs) bands (ev): -26.7769 -26.7769 -11.5060 -11.4909 -10.6613 -10.6336 -10.6217 -10.6187 -7.4057 -7.3887 -0.4879 -0.3963 -0.0394 0.0642 0.2779 0.2909 3.8569 3.8738 4.6196 4.6942 5.2356 5.2505 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 0.0823 0.0333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 3657 PWs) bands (ev): -26.7769 -26.7769 -11.5034 -11.4905 -10.6576 -10.6340 -10.6184 -10.6159 -7.4186 -7.4041 -0.4944 -0.4148 -0.0086 0.0777 0.3214 0.3340 4.2072 4.2080 4.4288 4.4342 5.2239 5.2257 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 0.0036 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 3653 PWs) bands (ev): -26.7769 -26.7769 -11.5060 -11.4909 -10.6613 -10.6336 -10.6217 -10.6187 -7.4057 -7.3887 -0.4879 -0.3963 -0.0394 0.0642 0.2779 0.2909 3.8569 3.8738 4.6196 4.6941 5.2357 5.2504 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 0.0823 0.0333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 3632 PWs) bands (ev): -26.7768 -26.7768 -11.5059 -11.4930 -10.6618 -10.6386 -10.6213 -10.6191 -7.3956 -7.3812 -0.5258 -0.4628 0.0038 0.0751 0.2973 0.3168 3.6768 3.6839 4.4698 4.5125 5.7762 5.9954 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 0.0210 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.2450 ev ! total energy = -79.01447149 Ry Harris-Foulkes estimate = -79.01447142 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -30.68499790 Ry hartree contribution = 17.74719993 Ry xc contribution = -31.39232763 Ry ewald contribution = -34.68420179 Ry smearing contrib. (-TS) = -0.00014410 Ry convergence has been achieved in 8 iterations Writing output data file RbSb.save init_run : 4.09s CPU 14.77s WALL ( 1 calls) electrons : 16.98s CPU 19.16s WALL ( 1 calls) Called by init_run: wfcinit : 0.81s CPU 1.60s WALL ( 1 calls) potinit : 0.28s CPU 1.41s WALL ( 1 calls) Called by electrons: c_bands : 12.27s CPU 12.55s WALL ( 9 calls) sum_band : 2.68s CPU 3.01s WALL ( 9 calls) v_of_rho : 0.17s CPU 1.05s WALL ( 9 calls) v_h : 0.01s CPU 0.12s WALL ( 9 calls) v_xc : 0.16s CPU 0.73s WALL ( 9 calls) newd : 1.63s CPU 1.90s WALL ( 9 calls) mix_rho : 0.25s CPU 1.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.05s WALL ( 361 calls) cegterg : 11.46s CPU 11.54s WALL ( 171 calls) Called by sum_band: sum_band:bec : 0.07s CPU 0.16s WALL ( 171 calls) addusdens : 0.75s CPU 0.75s WALL ( 9 calls) Called by *egterg: h_psi : 7.64s CPU 8.62s WALL ( 833 calls) s_psi : 0.48s CPU 0.55s WALL ( 833 calls) g_psi : 0.00s CPU 0.02s WALL ( 643 calls) cdiaghg : 2.03s CPU 1.86s WALL ( 795 calls) cegterg:over : 0.72s CPU 0.59s WALL ( 643 calls) cegterg:upda : 0.03s CPU 0.13s WALL ( 643 calls) cegterg:last : 0.00s CPU 0.05s WALL ( 171 calls) Called by h_psi: h_psi:vloc : 6.64s CPU 6.95s WALL ( 833 calls) h_psi:vnl : 0.99s CPU 1.66s WALL ( 833 calls) add_vuspsi : 0.21s CPU 0.40s WALL ( 833 calls) General routines calbec : 1.06s CPU 1.41s WALL ( 1004 calls) fft : 0.51s CPU 1.45s WALL ( 273 calls) ffts : 0.04s CPU 0.05s WALL ( 72 calls) fftw : 7.43s CPU 7.61s WALL ( 48500 calls) interpolate : 0.18s CPU 0.19s WALL ( 72 calls) Parallel routines fft_scatter : 5.24s CPU 5.37s WALL ( 48845 calls) PWSCF : 27.66s CPU 59.05s WALL This run was terminated on: 17:51:47 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=