Program PWSCF v.5.1.1 starts on 19Dec2015 at 15:35:34 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 Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 43 34 10 1513 1022 162 Max 44 35 11 1520 1040 165 Sum 2093 1633 481 72791 49557 7809 bravais-lattice index = 14 lattice parameter (alat) = 10.5636 a.u. unit-cell volume = 1178.7778 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 10.563568 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 As read from file: /home/autes/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. # 3 for Co read from file: /home/autes/Pseudo/Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6e843fd57bb34a371311d5dc8eddf880 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 1193 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 S 6.00 32.06500 S( 1.00) As 5.00 74.92160 As( 1.00) Co 9.00 58.93320 Co( 1.00) 12 Sym. Ops. (no inversion) found ( 9 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 =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 0.87 -0.87 G_7 0.00 0.00 0.00 -0.87 0.87 -0.87 0.87 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 4C3' 5 7 8 6 4C3 9 12 10 11 -E -1 -4C3' -5 -7 -8 -6 -4C3 -9 -12 -10 -11 Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 72791 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 49557 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 266, 96) NL pseudopotentials 0.67 Mb ( 133, 328) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1520) G-vector shells 0.00 Mb ( 366) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.56 Mb ( 266, 384) Each subspace H/S matrix 2.25 Mb ( 384, 384) Each matrix 0.96 Mb ( 328, 2, 96) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 79.99783, renormalised to 80.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 44.5 secs per-process dynamical memory: 51.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 56.8 secs total energy = -469.24955885 Ry Harris-Foulkes estimate = -470.79377141 Ry estimated scf accuracy < 3.29078874 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.11E-03, avg # of iterations = 3.9 total cpu time spent up to now is 67.9 secs total energy = -469.49217566 Ry Harris-Foulkes estimate = -471.60426447 Ry estimated scf accuracy < 11.65493079 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.11E-03, avg # of iterations = 3.0 total cpu time spent up to now is 77.7 secs total energy = -470.45458116 Ry Harris-Foulkes estimate = -470.50597486 Ry estimated scf accuracy < 0.72201432 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.03E-04, avg # of iterations = 2.0 total cpu time spent up to now is 85.6 secs total energy = -470.46502589 Ry Harris-Foulkes estimate = -470.50236288 Ry estimated scf accuracy < 0.17872353 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-04, avg # of iterations = 2.0 total cpu time spent up to now is 94.1 secs total energy = -470.47386059 Ry Harris-Foulkes estimate = -470.48710028 Ry estimated scf accuracy < 0.04722093 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.90E-05, avg # of iterations = 2.2 total cpu time spent up to now is 102.5 secs total energy = -470.48041050 Ry Harris-Foulkes estimate = -470.48047724 Ry estimated scf accuracy < 0.00258345 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.23E-06, avg # of iterations = 4.9 total cpu time spent up to now is 113.3 secs total energy = -470.48022643 Ry Harris-Foulkes estimate = -470.48070249 Ry estimated scf accuracy < 0.00216616 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.71E-06, avg # of iterations = 2.1 total cpu time spent up to now is 121.3 secs total energy = -470.48051065 Ry Harris-Foulkes estimate = -470.48054649 Ry estimated scf accuracy < 0.00027745 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.47E-07, avg # of iterations = 2.0 total cpu time spent up to now is 129.1 secs total energy = -470.48052132 Ry Harris-Foulkes estimate = -470.48053184 Ry estimated scf accuracy < 0.00004116 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.15E-08, avg # of iterations = 2.5 total cpu time spent up to now is 138.1 secs total energy = -470.48052755 Ry Harris-Foulkes estimate = -470.48052868 Ry estimated scf accuracy < 0.00001020 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 2.0 total cpu time spent up to now is 145.9 secs total energy = -470.48052826 Ry Harris-Foulkes estimate = -470.48052836 Ry estimated scf accuracy < 0.00000087 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 2.8 total cpu time spent up to now is 156.2 secs total energy = -470.48052824 Ry Harris-Foulkes estimate = -470.48052852 Ry estimated scf accuracy < 0.00000135 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 2.0 total cpu time spent up to now is 165.2 secs total energy = -470.48052838 Ry Harris-Foulkes estimate = -470.48052840 Ry estimated scf accuracy < 0.00000014 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 1.8 total cpu time spent up to now is 172.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6235 PWs) bands (ev): -5.3207 -5.3207 -3.3708 -3.3708 -3.3708 -3.3708 -3.3687 -3.3687 -0.1169 -0.1169 -0.1116 -0.1116 -0.1116 -0.1116 1.1624 1.1624 4.6999 4.6999 4.6999 4.6999 4.7033 4.7033 5.3028 5.3028 5.3496 5.3496 5.3496 5.3496 5.9759 5.9759 5.9759 5.9759 6.0558 6.0558 6.1221 6.1221 6.1221 6.1221 6.6336 6.6336 7.2886 7.2886 7.2886 7.2886 7.2988 7.2988 7.6952 7.6952 7.6952 7.6952 8.8656 8.8656 8.9095 8.9095 8.9095 8.9095 8.9911 8.9911 9.0796 9.0796 9.0796 9.0796 9.3250 9.3250 9.3250 9.3250 9.4382 9.4382 9.4382 9.4382 9.4429 9.4429 9.5837 9.5837 9.6033 9.6033 9.6033 9.6033 9.6644 9.6644 11.2161 11.2161 11.2161 11.2161 11.2387 11.2387 12.2718 12.2718 13.3582 13.3582 13.3582 13.3582 13.4243 13.4243 14.3986 14.3986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 6179 PWs) bands (ev): -5.1082 -5.1082 -3.8046 -3.8040 -3.3233 -3.3225 -3.2685 -3.2683 -0.3351 -0.3307 -0.0308 -0.0295 0.3275 0.3320 0.8129 0.8149 4.2168 4.2213 4.3683 4.3724 4.4201 4.4329 5.0532 5.0570 5.1416 5.1565 5.3448 5.3571 6.0900 6.1029 6.1468 6.1597 6.3332 6.3470 6.3729 6.3818 6.4950 6.4958 6.9318 6.9339 7.1641 7.2031 7.3055 7.3602 7.7546 7.7811 7.9077 7.9305 8.1927 8.1960 8.3331 8.3394 8.3780 8.3979 9.1128 9.1249 9.1787 9.1828 9.2390 9.2427 9.3327 9.3511 9.3647 9.3941 9.4287 9.4367 9.4404 9.4471 9.4714 9.5073 9.5250 9.5260 9.6111 9.6345 9.6559 9.6692 9.8061 9.8183 9.8763 9.8781 11.1850 11.1902 11.3381 11.3401 11.4702 11.4839 12.4446 12.4492 12.9899 12.9927 13.2011 13.2298 13.4662 13.4761 13.7852 13.7897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 6174 PWs) bands (ev): -4.5284 -4.5284 -4.5282 -4.5282 -3.2547 -3.2547 -3.2539 -3.2539 -0.1178 -0.1178 -0.1125 -0.1125 0.4872 0.4872 0.4933 0.4933 4.0061 4.0061 4.0078 4.0078 4.4256 4.4256 4.4358 4.4358 5.2147 5.2147 5.2333 5.2333 6.2363 6.2363 6.2544 6.2544 6.3394 6.3394 6.3559 6.3559 7.2601 7.2601 7.2732 7.2732 7.4860 7.4860 7.5206 7.5206 7.9888 7.9888 8.0237 8.0237 8.2377 8.2377 8.2406 8.2406 8.7491 8.7491 8.7625 8.7625 9.1909 9.1909 9.1964 9.1964 9.3282 9.3282 9.3391 9.3391 9.4388 9.4388 9.4437 9.4437 9.6167 9.6167 9.6525 9.6525 9.8333 9.8333 9.8481 9.8481 9.8573 9.8573 9.8876 9.8876 11.4482 11.4482 11.4508 11.4508 12.1606 12.1606 12.1717 12.1717 12.7234 12.7234 12.7264 12.7264 13.7496 13.7496 13.7986 13.7986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 6202 PWs) bands (ev): -4.9052 -4.9052 -3.8085 -3.8075 -3.5363 -3.5354 -3.2833 -3.2827 -0.4553 -0.4522 0.0774 0.0807 0.3466 0.3491 0.6001 0.6047 3.9870 3.9957 4.0645 4.0790 4.6393 4.6628 4.9896 5.0080 5.0852 5.1080 5.4457 5.4637 5.5945 5.6086 6.1363 6.1537 6.4285 6.4341 6.6269 6.6389 6.8700 6.8774 7.0020 7.0219 7.4355 7.4759 7.5859 7.6160 7.8123 7.8237 8.0589 8.0829 8.3833 8.3935 8.4477 8.4716 8.4877 8.5082 9.1677 9.1778 9.1867 9.2053 9.2305 9.2431 9.3023 9.3380 9.3401 9.3624 9.4080 9.4190 9.4587 9.4993 9.5131 9.5191 9.5901 9.6159 9.6862 9.7148 9.7769 9.8096 9.8235 9.8403 9.9110 9.9343 11.2628 11.2790 11.3629 11.3829 11.7951 11.8195 12.4634 12.4736 12.6965 12.6980 12.8775 12.8870 13.2155 13.2505 13.5940 13.6074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 6212 PWs) bands (ev): -4.3638 -4.3638 -4.3634 -4.3634 -3.4166 -3.4166 -3.4158 -3.4158 -0.2564 -0.2564 -0.2522 -0.2522 0.4405 0.4405 0.4444 0.4444 4.1521 4.1521 4.1607 4.1607 4.3848 4.3848 4.4052 4.4052 4.9516 4.9516 4.9668 4.9668 6.1722 6.1722 6.1768 6.1768 6.9259 6.9259 6.9335 6.9335 7.1685 7.1685 7.1839 7.1839 7.5660 7.5660 7.6226 7.6226 7.9516 7.9516 7.9766 7.9766 8.6442 8.6442 8.6650 8.6650 8.8495 8.8495 8.8755 8.8755 9.1235 9.1235 9.1450 9.1450 9.3482 9.3482 9.3788 9.3788 9.4718 9.4718 9.5106 9.5106 9.5491 9.5491 9.5645 9.5645 9.7785 9.7785 9.8031 9.8031 9.9678 9.9678 10.0109 10.0109 11.4625 11.4625 11.4727 11.4727 11.9973 11.9973 12.0274 12.0274 12.5534 12.5534 12.5798 12.5798 13.1192 13.1192 13.1333 13.1333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 6216 PWs) bands (ev): -4.0672 -4.0672 -4.0672 -4.0672 -3.7176 -3.7176 -3.7176 -3.7176 -0.3892 -0.3892 -0.3892 -0.3892 0.4502 0.4502 0.4502 0.4502 3.9531 3.9531 3.9531 3.9531 4.0959 4.0959 4.0959 4.0959 5.6642 5.6642 5.6642 5.6642 6.1617 6.1617 6.1617 6.1617 7.1145 7.1145 7.1145 7.1145 7.1946 7.1946 7.1946 7.1946 7.7911 7.7911 7.7911 7.7911 7.9762 7.9762 7.9762 7.9762 8.5466 8.5466 8.5466 8.5466 8.6713 8.6713 8.6713 8.6713 9.2239 9.2239 9.2239 9.2239 9.2938 9.2938 9.2938 9.2938 9.5590 9.5590 9.5590 9.5590 9.5868 9.5868 9.5868 9.5868 10.0114 10.0114 10.0114 10.0114 10.0471 10.0471 10.0471 10.0471 11.7853 11.7853 11.7853 11.7853 11.9523 11.9523 11.9523 11.9523 12.3895 12.3895 12.3895 12.3895 12.7022 12.7022 12.7022 12.7022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 6217 PWs) bands (ev): -4.7135 -4.7134 -3.7756 -3.7744 -3.5947 -3.5938 -3.3944 -3.3937 -0.5869 -0.5850 0.0228 0.0254 0.2377 0.2380 0.4075 0.4110 3.9802 3.9823 4.1318 4.1357 4.4394 4.4542 5.0256 5.0294 5.2253 5.2358 5.7793 5.8226 5.8966 5.8981 6.0428 6.0520 6.4745 6.4906 6.5702 6.5832 6.6172 6.6289 7.2614 7.2829 7.7279 7.7482 7.7651 7.8184 7.9053 7.9194 8.0936 8.1226 8.4044 8.4154 8.4501 8.4509 8.8404 8.8916 8.9142 8.9871 9.2112 9.2203 9.2241 9.2522 9.2815 9.2863 9.2997 9.3164 9.3429 9.3559 9.3709 9.3808 9.6250 9.6323 9.6367 9.6600 9.6687 9.6810 9.8241 9.8529 9.8793 9.9053 9.9070 9.9393 11.3296 11.3422 11.5624 11.5690 12.0724 12.0805 12.4528 12.4769 12.4841 12.4930 12.8543 12.8595 13.2159 13.2322 13.3261 13.3348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 6238 PWs) bands (ev): -4.2163 -4.2163 -4.2159 -4.2159 -3.4970 -3.4970 -3.4964 -3.4964 -0.4438 -0.4438 -0.4417 -0.4417 0.2576 0.2576 0.2602 0.2602 4.0196 4.0196 4.0309 4.0309 4.7729 4.7729 4.7895 4.7895 5.2465 5.2465 5.2652 5.2652 6.2258 6.2258 6.2355 6.2355 6.8391 6.8391 6.8490 6.8490 7.0740 7.0740 7.0859 7.0859 7.7116 7.7116 7.7610 7.7610 8.2661 8.2661 8.2825 8.2825 8.5153 8.5153 8.5411 8.5411 8.8706 8.8706 8.8908 8.8908 9.2060 9.2060 9.2155 9.2155 9.3088 9.3088 9.3413 9.3413 9.4055 9.4055 9.4349 9.4349 9.4717 9.4717 9.5233 9.5233 9.7055 9.7055 9.7145 9.7145 9.9686 9.9686 10.0141 10.0141 11.4886 11.4886 11.4952 11.4952 12.0619 12.0619 12.0796 12.0796 12.5628 12.5628 12.5932 12.5932 13.0472 13.0472 13.0638 13.0638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 6156 PWs) bands (ev): -3.9595 -3.9595 -3.9591 -3.9591 -3.6940 -3.6940 -3.6935 -3.6935 -0.5491 -0.5491 -0.5489 -0.5489 0.0164 0.0164 0.0169 0.0169 4.2999 4.2999 4.3025 4.3025 4.5157 4.5157 4.5236 4.5236 5.7843 5.7843 5.7916 5.7916 6.1455 6.1455 6.1613 6.1613 6.9169 6.9169 6.9172 6.9172 6.9670 6.9670 6.9678 6.9678 8.1717 8.1717 8.1761 8.1761 8.2967 8.2967 8.3080 8.3080 8.6245 8.6245 8.6473 8.6473 8.7315 8.7315 8.7485 8.7485 9.2046 9.2046 9.2088 9.2088 9.2662 9.2662 9.2775 9.2775 9.4722 9.4722 9.4908 9.4908 9.5142 9.5142 9.5155 9.5155 9.7811 9.7811 9.7849 9.7849 9.8214 9.8214 9.8258 9.8258 11.4886 11.4886 11.4905 11.4905 11.6473 11.6473 11.6484 11.6484 12.6619 12.6619 12.6816 12.6816 12.7752 12.7752 12.8009 12.8009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 6152 PWs) bands (ev): -3.7573 -3.7573 -3.7573 -3.7573 -3.7573 -3.7573 -3.7558 -3.7558 -0.5310 -0.5310 -0.5308 -0.5308 -0.5308 -0.5308 -0.5308 -0.5308 4.7596 4.7596 4.7735 4.7735 4.7735 4.7735 4.7735 4.7735 6.1767 6.1767 6.2194 6.2194 6.2194 6.2194 6.2194 6.2194 6.4600 6.4600 6.4600 6.4600 6.4600 6.4600 6.4716 6.4716 8.9044 8.9044 8.9044 8.9044 8.9044 8.9044 8.9407 8.9407 8.9896 8.9896 8.9896 8.9896 8.9896 8.9896 9.0290 9.0290 9.0925 9.0925 9.0925 9.0925 9.0925 9.0925 9.1685 9.1685 9.2959 9.2959 9.3394 9.3394 9.3394 9.3394 9.3394 9.3394 9.4195 9.4195 9.4769 9.4769 9.4769 9.4769 9.4769 9.4769 11.2076 11.2076 11.2076 11.2076 11.2076 11.2076 11.2349 11.2349 12.6204 12.6204 12.6204 12.6204 12.6204 12.6204 12.6380 12.6380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2500 ( 6212 PWs) bands (ev): -4.3641 -4.3641 -4.3638 -4.3638 -3.4152 -3.4152 -3.4147 -3.4147 -0.2930 -0.2930 -0.2901 -0.2901 0.5038 0.5038 0.5088 0.5088 3.7413 3.7413 3.7544 3.7544 4.6556 4.6556 4.6851 4.6851 5.3958 5.3958 5.4211 5.4211 5.8591 5.8591 5.8914 5.8914 6.8478 6.8478 6.8638 6.8638 7.2295 7.2295 7.2453 7.2453 7.4936 7.4936 7.5333 7.5333 8.0065 8.0065 8.0488 8.0488 8.4540 8.4540 8.4828 8.4828 8.8680 8.8680 8.8902 8.8902 9.2456 9.2456 9.2667 9.2667 9.3182 9.3182 9.3562 9.3562 9.4398 9.4398 9.5207 9.5207 9.5652 9.5652 9.6158 9.6158 9.7573 9.7573 9.7827 9.7827 9.9457 9.9457 9.9823 9.9823 11.4845 11.4845 11.4985 11.4985 12.1493 12.1493 12.1721 12.1721 12.6850 12.6850 12.7192 12.7192 13.2334 13.2335 13.2724 13.2724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.7182 ev ! total energy = -470.48052839 Ry Harris-Foulkes estimate = -470.48052839 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -26.49822407 Ry hartree contribution = 88.03824150 Ry xc contribution = -197.58869127 Ry ewald contribution = -334.43185455 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file CoAsS.save init_run : 6.81s CPU 18.82s WALL ( 1 calls) electrons : 123.47s CPU 127.99s WALL ( 1 calls) Called by init_run: wfcinit : 3.15s CPU 4.21s WALL ( 1 calls) potinit : 0.35s CPU 1.85s WALL ( 1 calls) Called by electrons: c_bands : 99.30s CPU 100.95s WALL ( 14 calls) sum_band : 15.41s CPU 16.02s WALL ( 14 calls) v_of_rho : 0.37s CPU 1.22s WALL ( 15 calls) v_h : 0.03s CPU 0.08s WALL ( 15 calls) v_xc : 0.34s CPU 0.82s WALL ( 15 calls) newd : 8.29s CPU 8.37s WALL ( 15 calls) mix_rho : 0.72s CPU 1.44s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.26s WALL ( 319 calls) cegterg : 94.68s CPU 96.16s WALL ( 154 calls) Called by sum_band: sum_band:bec : 2.48s CPU 2.59s WALL ( 154 calls) addusdens : 2.21s CPU 2.46s WALL ( 14 calls) Called by *egterg: h_psi : 44.77s CPU 46.14s WALL ( 554 calls) s_psi : 9.89s CPU 9.92s WALL ( 554 calls) g_psi : 0.08s CPU 0.08s WALL ( 389 calls) cdiaghg : 25.13s CPU 25.07s WALL ( 543 calls) cegterg:over : 7.34s CPU 7.30s WALL ( 389 calls) cegterg:upda : 1.77s CPU 1.86s WALL ( 389 calls) cegterg:last : 1.10s CPU 1.13s WALL ( 154 calls) Called by h_psi: h_psi:vloc : 26.46s CPU 26.83s WALL ( 554 calls) h_psi:vnl : 18.23s CPU 19.13s WALL ( 554 calls) add_vuspsi : 7.48s CPU 7.80s WALL ( 554 calls) General routines calbec : 15.04s CPU 15.53s WALL ( 708 calls) fft : 0.94s CPU 1.98s WALL ( 449 calls) ffts : 0.05s CPU 0.13s WALL ( 116 calls) fftw : 30.47s CPU 30.57s WALL ( 174440 calls) interpolate : 0.14s CPU 0.23s WALL ( 116 calls) Parallel routines fft_scatter : 21.30s CPU 20.94s WALL ( 175005 calls) PWSCF : 2m18.94s CPU 3m 4.63s WALL This run was terminated on: 15:38:38 19Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=