Program PWSCF v.5.1.1 starts on 14Dec2015 at 5: 7:56 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 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 62 38 10 2558 1227 186 Max 63 39 11 2564 1251 193 Sum 2981 1861 517 122969 59589 9093 bravais-lattice index = 14 lattice parameter (alat) = 10.7639 a.u. unit-cell volume = 1247.1148 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 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)= 10.763879 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 Zr read from file: /home/autes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for O read from file: /home/autes/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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Zr 4.00 91.22400 Zr( 1.00) O 6.00 15.99940 O( 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: 122969 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 59589 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 324, 76) NL pseudopotentials 0.63 Mb ( 162, 256) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2564) G-vector shells 0.00 Mb ( 583) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.50 Mb ( 324, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.59 Mb ( 256, 2, 76) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 63.99121, renormalised to 64.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 41.3 secs per-process dynamical memory: 52.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 51.3 secs total energy = -253.16986072 Ry Harris-Foulkes estimate = -254.47366307 Ry estimated scf accuracy < 3.01027070 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.70E-03, avg # of iterations = 2.9 total cpu time spent up to now is 59.3 secs total energy = -253.59220182 Ry Harris-Foulkes estimate = -253.66443609 Ry estimated scf accuracy < 0.21064830 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.29E-04, avg # of iterations = 4.4 total cpu time spent up to now is 72.7 secs total energy = -253.74853494 Ry Harris-Foulkes estimate = -253.84974695 Ry estimated scf accuracy < 0.25597974 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.29E-04, avg # of iterations = 2.0 total cpu time spent up to now is 79.0 secs total energy = -253.75199919 Ry Harris-Foulkes estimate = -253.77243235 Ry estimated scf accuracy < 0.04516978 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.06E-05, avg # of iterations = 4.9 total cpu time spent up to now is 92.7 secs total energy = -253.75987167 Ry Harris-Foulkes estimate = -253.94005621 Ry estimated scf accuracy < 0.60099096 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.06E-05, avg # of iterations = 4.5 total cpu time spent up to now is 106.6 secs total energy = -253.79719106 Ry Harris-Foulkes estimate = -253.80943302 Ry estimated scf accuracy < 0.05148474 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.06E-05, avg # of iterations = 1.0 total cpu time spent up to now is 112.5 secs total energy = -253.78934192 Ry Harris-Foulkes estimate = -253.79839551 Ry estimated scf accuracy < 0.02456173 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.84E-05, avg # of iterations = 3.8 total cpu time spent up to now is 122.4 secs total energy = -253.79859671 Ry Harris-Foulkes estimate = -253.79927912 Ry estimated scf accuracy < 0.00403232 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.30E-06, avg # of iterations = 2.3 total cpu time spent up to now is 129.1 secs total energy = -253.79860816 Ry Harris-Foulkes estimate = -253.79884904 Ry estimated scf accuracy < 0.00222949 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.48E-06, avg # of iterations = 1.0 total cpu time spent up to now is 134.9 secs total energy = -253.79819889 Ry Harris-Foulkes estimate = -253.79867682 Ry estimated scf accuracy < 0.00156367 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.44E-06, avg # of iterations = 3.5 total cpu time spent up to now is 142.2 secs total energy = -253.79837440 Ry Harris-Foulkes estimate = -253.79841187 Ry estimated scf accuracy < 0.00017178 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.68E-07, avg # of iterations = 5.6 total cpu time spent up to now is 155.3 secs total energy = -253.79866201 Ry Harris-Foulkes estimate = -253.79866481 Ry estimated scf accuracy < 0.00014769 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-07, avg # of iterations = 1.0 total cpu time spent up to now is 161.1 secs total energy = -253.79865122 Ry Harris-Foulkes estimate = -253.79866253 Ry estimated scf accuracy < 0.00014135 Ry iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 1.0 total cpu time spent up to now is 167.0 secs total energy = -253.79862537 Ry Harris-Foulkes estimate = -253.79865217 Ry estimated scf accuracy < 0.00010909 Ry iteration # 15 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-07, avg # of iterations = 1.1 total cpu time spent up to now is 172.8 secs total energy = -253.79861267 Ry Harris-Foulkes estimate = -253.79863075 Ry estimated scf accuracy < 0.00003320 Ry iteration # 16 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.19E-08, avg # of iterations = 4.6 total cpu time spent up to now is 185.7 secs total energy = -253.79863495 Ry Harris-Foulkes estimate = -253.79864242 Ry estimated scf accuracy < 0.00004246 Ry iteration # 17 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.19E-08, avg # of iterations = 1.0 total cpu time spent up to now is 191.6 secs total energy = -253.79862852 Ry Harris-Foulkes estimate = -253.79863551 Ry estimated scf accuracy < 0.00002540 Ry iteration # 18 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.97E-08, avg # of iterations = 2.0 total cpu time spent up to now is 198.9 secs total energy = -253.79863295 Ry Harris-Foulkes estimate = -253.79863266 Ry estimated scf accuracy < 0.00000099 Ry iteration # 19 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 5.0 total cpu time spent up to now is 212.2 secs total energy = -253.79863464 Ry Harris-Foulkes estimate = -253.79863390 Ry estimated scf accuracy < 0.00000096 Ry iteration # 20 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 4.3 total cpu time spent up to now is 224.6 secs total energy = -253.79863361 Ry Harris-Foulkes estimate = -253.79863543 Ry estimated scf accuracy < 0.00000838 Ry iteration # 21 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 3.7 total cpu time spent up to now is 232.2 secs total energy = -253.79863385 Ry Harris-Foulkes estimate = -253.79863382 Ry estimated scf accuracy < 0.00000364 Ry iteration # 22 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 1.0 total cpu time spent up to now is 238.1 secs total energy = -253.79863300 Ry Harris-Foulkes estimate = -253.79863388 Ry estimated scf accuracy < 0.00000371 Ry iteration # 23 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 5.1 total cpu time spent up to now is 249.8 secs total energy = -253.79863365 Ry Harris-Foulkes estimate = -253.79863367 Ry estimated scf accuracy < 0.00000006 Ry iteration # 24 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.56E-11, avg # of iterations = 3.5 total cpu time spent up to now is 258.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7441 PWs) bands (ev): -10.3336 -10.3336 -9.9552 -9.9552 -9.9307 -9.9307 -9.9307 -9.9307 -4.5054 -4.5054 -3.9397 -3.9397 -3.9397 -3.9397 -3.9373 -3.9373 1.9978 1.9978 1.9978 1.9978 2.0007 2.0007 2.5637 2.5637 2.5733 2.5733 2.5733 2.5733 3.5216 3.5216 3.5216 3.5216 3.9197 3.9197 3.9197 3.9197 3.9361 3.9361 4.7627 4.7627 5.6825 5.6825 5.6825 5.6825 5.7011 5.7011 5.7309 5.7309 5.7309 5.7309 5.9669 5.9669 5.9788 5.9788 5.9788 5.9788 7.1609 7.1609 7.2831 7.2831 7.4003 7.4003 7.4003 7.4003 10.0124 10.0124 10.0124 10.0124 10.4358 10.4358 10.4386 10.4386 10.4386 10.4386 11.2032 11.2343 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 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 ( 7448 PWs) bands (ev): -10.2772 -10.2768 -10.0250 -10.0162 -9.9404 -9.9219 -9.9168 -9.8962 -4.4946 -4.4940 -4.1406 -4.1367 -3.9347 -3.9218 -3.9033 -3.8926 2.0784 2.0804 2.2163 2.2183 2.4734 2.4768 2.6350 2.6351 2.7329 2.7363 2.9327 2.9339 3.2356 3.2474 3.4281 3.4324 3.5346 3.5458 3.8375 3.8386 4.0691 4.0828 4.6252 4.6373 5.2834 5.2884 5.4275 5.4277 5.6450 5.6637 5.7618 5.7763 5.8084 5.8271 5.9460 5.9491 6.1573 6.1769 6.1804 6.2212 6.6079 6.6116 7.1170 7.1335 7.1353 7.1551 7.2665 7.2852 10.0747 10.0852 10.1674 10.1771 10.3355 10.3488 10.4544 10.4597 10.7281 10.7529 10.8368 10.8485 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 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 ( 7464 PWs) bands (ev): -10.1479 -10.1479 -10.1462 -10.1462 -9.9247 -9.9247 -9.9013 -9.9013 -4.3875 -4.3875 -4.3854 -4.3854 -3.9172 -3.9172 -3.8995 -3.8995 2.3789 2.3789 2.3821 2.3821 2.7725 2.7725 2.7776 2.7776 3.0180 3.0180 3.0345 3.0345 3.3001 3.3001 3.3162 3.3162 3.6918 3.6918 3.7087 3.7087 4.1584 4.1584 4.1655 4.1655 4.8059 4.8059 4.8120 4.8120 5.8043 5.8043 5.8081 5.8081 5.9581 5.9581 5.9696 5.9696 6.0006 6.0006 6.0325 6.0325 6.7641 6.7641 6.7999 6.7999 7.0903 7.0903 7.1106 7.1106 10.1892 10.1892 10.2054 10.2054 10.3342 10.3342 10.3513 10.3513 10.8353 10.8353 10.8879 10.8879 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 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 ( 7443 PWs) bands (ev): -10.2308 -10.2291 -10.0438 -10.0332 -9.9496 -9.9454 -9.9115 -9.9011 -4.4740 -4.4717 -4.1782 -4.1720 -4.0116 -4.0086 -3.9227 -3.9115 2.2707 2.2749 2.4269 2.4319 2.6474 2.6524 2.7800 2.7820 2.9030 2.9066 3.0013 3.0057 3.2519 3.2629 3.3369 3.3437 3.5059 3.5168 3.8523 3.8567 3.9266 3.9329 4.6271 4.6329 5.2843 5.3011 5.3526 5.3608 5.4307 5.4350 5.6301 5.6441 5.8789 5.9005 5.9892 5.9960 6.0286 6.0598 6.1596 6.1930 6.3003 6.3162 6.8520 6.8645 6.9905 7.0098 7.1100 7.1169 10.1374 10.1458 10.1585 10.1665 10.3437 10.3559 10.5362 10.5484 10.6214 10.6423 10.7448 10.7665 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 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 ( 7428 PWs) bands (ev): -10.1281 -10.1281 -10.1211 -10.1211 -9.9398 -9.9398 -9.9203 -9.9203 -4.3622 -4.3622 -4.3573 -4.3573 -3.9914 -3.9914 -3.9760 -3.9760 2.5677 2.5677 2.5756 2.5756 2.8150 2.8150 2.8205 2.8205 2.9653 2.9653 2.9749 2.9749 3.4516 3.4516 3.4608 3.4608 3.7390 3.7390 3.7576 3.7576 4.2769 4.2769 4.2855 4.2855 4.8694 4.8694 4.8753 4.8753 5.4304 5.4304 5.4568 5.4568 5.8130 5.8130 5.8358 5.8358 6.1047 6.1047 6.1329 6.1329 6.5347 6.5347 6.5749 6.5749 6.8951 6.8951 6.9441 6.9441 10.1461 10.1461 10.1573 10.1573 10.3562 10.3562 10.3693 10.3693 10.7695 10.7695 10.8087 10.8087 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 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 ( 7452 PWs) bands (ev): -10.0971 -10.0971 -10.0971 -10.0971 -9.9521 -9.9521 -9.9521 -9.9521 -4.3171 -4.3171 -4.3171 -4.3171 -4.0741 -4.0741 -4.0741 -4.0741 2.7913 2.7913 2.7913 2.7913 2.8436 2.8436 2.8436 2.8436 3.0174 3.0174 3.0174 3.0174 3.5057 3.5057 3.5057 3.5057 3.8124 3.8124 3.8124 3.8124 4.2684 4.2684 4.2684 4.2684 5.1709 5.1709 5.1709 5.1709 5.1850 5.1850 5.1850 5.1850 5.8319 5.8319 5.8319 5.8319 5.8850 5.8850 5.8850 5.8850 6.2799 6.2799 6.2799 6.2799 6.7370 6.7370 6.7370 6.7370 10.1099 10.1099 10.1099 10.1099 10.3842 10.3842 10.3842 10.3842 10.6458 10.6458 10.6458 10.6458 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 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 ( 7466 PWs) bands (ev): -10.1919 -10.1889 -10.0491 -10.0350 -9.9643 -9.9613 -9.9205 -9.9127 -4.4454 -4.4449 -4.1872 -4.1840 -4.0680 -4.0666 -3.9675 -3.9659 2.4552 2.4554 2.5278 2.5314 2.7507 2.7540 2.9062 2.9184 2.9303 2.9379 3.2086 3.2223 3.2735 3.2786 3.2966 3.3099 3.5170 3.5199 3.7192 3.7197 4.0747 4.0840 4.6571 4.6597 5.0783 5.0811 5.2023 5.2097 5.3742 5.3751 5.4638 5.4722 5.8644 5.8673 5.9152 5.9169 6.1662 6.1930 6.1979 6.2019 6.3419 6.3646 6.7149 6.7666 6.7671 6.8288 6.8370 6.8507 9.8485 9.8755 10.1634 10.1958 10.2254 10.2445 10.5720 10.5901 10.6393 10.6443 10.8943 10.9249 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 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 ( 7440 PWs) bands (ev): -10.1075 -10.1075 -10.0987 -10.0987 -9.9560 -9.9560 -9.9392 -9.9392 -4.3357 -4.3357 -4.3302 -4.3302 -4.0493 -4.0493 -4.0367 -4.0367 2.6451 2.6451 2.6498 2.6498 2.8563 2.8563 2.8694 2.8694 3.0767 3.0767 3.0868 3.0868 3.4031 3.4031 3.4191 3.4191 3.8635 3.8635 3.8761 3.8761 4.2329 4.2329 4.2448 4.2448 4.8233 4.8233 4.8307 4.8307 5.5005 5.5005 5.5108 5.5108 5.7631 5.7631 5.7909 5.7909 6.1084 6.1084 6.1409 6.1409 6.4592 6.4592 6.4854 6.4854 6.7156 6.7156 6.7520 6.7520 9.9045 9.9045 9.9291 9.9291 10.3159 10.3159 10.3380 10.3380 10.7783 10.7783 10.8118 10.8118 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 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 ( 7472 PWs) bands (ev): -10.0787 -10.0787 -10.0711 -10.0711 -9.9751 -9.9751 -9.9686 -9.9686 -4.2897 -4.2897 -4.2879 -4.2879 -4.1198 -4.1198 -4.1184 -4.1184 2.7470 2.7470 2.7489 2.7489 2.9441 2.9441 2.9609 2.9609 3.0742 3.0742 3.0753 3.0753 3.3537 3.3537 3.3624 3.3624 4.0886 4.0886 4.0933 4.0933 4.2437 4.2437 4.2444 4.2444 4.9665 4.9665 4.9690 4.9690 5.1538 5.1538 5.1681 5.1681 5.8456 5.8456 5.8497 5.8497 6.0107 6.0107 6.0267 6.0267 6.4451 6.4451 6.4544 6.4544 6.6025 6.6025 6.6118 6.6118 9.7784 9.7784 9.7988 9.7988 10.2943 10.2943 10.2964 10.2964 10.7023 10.7023 10.7321 10.7321 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 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 ( 7400 PWs) bands (ev): -10.0372 -10.0372 -10.0171 -10.0171 -10.0171 -10.0171 -10.0171 -10.0171 -4.2133 -4.2133 -4.2133 -4.2133 -4.2133 -4.2133 -4.2086 -4.2086 2.8985 2.8985 2.8985 2.8985 2.8985 2.8985 2.9024 2.9024 3.1454 3.1454 3.1454 3.1454 3.1454 3.1454 3.1560 3.1560 4.2938 4.2938 4.2938 4.2938 4.2938 4.2938 4.3063 4.3063 5.1420 5.1420 5.1420 5.1420 5.1420 5.1420 5.1449 5.1449 5.6921 5.6921 5.6921 5.6921 5.6921 5.6921 5.7547 5.7547 6.6109 6.6109 6.6623 6.6623 6.6623 6.6623 6.6623 6.6623 9.8793 9.8793 9.8793 9.8793 9.8793 9.8793 9.9165 9.9165 10.7618 10.7619 10.8167 10.8167 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 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 ( 7428 PWs) bands (ev): -10.1270 -10.1270 -10.1223 -10.1223 -9.9394 -9.9394 -9.9207 -9.9207 -4.3634 -4.3634 -4.3566 -4.3566 -3.9912 -3.9912 -3.9758 -3.9758 2.5231 2.5231 2.5297 2.5297 2.9167 2.9167 2.9243 2.9243 3.0751 3.0751 3.0818 3.0818 3.2959 3.2959 3.3149 3.3149 3.6035 3.6035 3.6097 3.6097 4.3206 4.3206 4.3429 4.3429 4.9832 4.9832 4.9923 4.9923 5.4958 5.4958 5.5164 5.5164 5.7981 5.7981 5.8194 5.8194 6.0654 6.0654 6.0998 6.0998 6.4753 6.4753 6.4909 6.4909 6.9263 6.9263 6.9460 6.9460 10.1768 10.1768 10.1976 10.1976 10.2718 10.2718 10.2900 10.2900 10.7395 10.7395 10.7984 10.7984 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 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 8.5588 ev ! total energy = -253.79863366 Ry Harris-Foulkes estimate = -253.79863366 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -24.56428248 Ry hartree contribution = 53.77954034 Ry xc contribution = -76.56013459 Ry ewald contribution = -206.45375693 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 24 iterations Writing output data file ZrSO.save init_run : 7.93s CPU 18.63s WALL ( 1 calls) electrons : 211.41s CPU 217.54s WALL ( 1 calls) Called by init_run: wfcinit : 3.55s CPU 4.84s WALL ( 1 calls) potinit : 0.46s CPU 1.75s WALL ( 1 calls) Called by electrons: c_bands : 176.51s CPU 179.34s WALL ( 24 calls) sum_band : 24.36s CPU 25.45s WALL ( 24 calls) v_of_rho : 0.39s CPU 0.99s WALL ( 25 calls) v_h : 0.04s CPU 0.04s WALL ( 25 calls) v_xc : 0.35s CPU 0.73s WALL ( 25 calls) newd : 9.68s CPU 9.87s WALL ( 25 calls) mix_rho : 0.61s CPU 1.63s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.42s WALL ( 539 calls) cegterg : 170.30s CPU 172.96s WALL ( 264 calls) Called by sum_band: sum_band:bec : 1.84s CPU 1.88s WALL ( 264 calls) addusdens : 3.31s CPU 3.38s WALL ( 24 calls) Called by *egterg: h_psi : 95.94s CPU 97.88s WALL ( 1060 calls) s_psi : 12.09s CPU 12.19s WALL ( 1060 calls) g_psi : 0.19s CPU 0.21s WALL ( 785 calls) cdiaghg : 37.91s CPU 37.79s WALL ( 1049 calls) cegterg:over : 12.06s CPU 11.94s WALL ( 785 calls) cegterg:upda : 3.63s CPU 3.85s WALL ( 785 calls) cegterg:last : 2.36s CPU 2.44s WALL ( 302 calls) Called by h_psi: h_psi:vloc : 71.73s CPU 72.67s WALL ( 1060 calls) h_psi:vnl : 24.09s CPU 25.00s WALL ( 1060 calls) add_vuspsi : 9.79s CPU 10.06s WALL ( 1060 calls) General routines calbec : 19.15s CPU 19.73s WALL ( 1324 calls) fft : 1.11s CPU 2.10s WALL ( 759 calls) ffts : 0.13s CPU 0.13s WALL ( 196 calls) fftw : 78.52s CPU 80.12s WALL ( 272252 calls) interpolate : 0.38s CPU 0.39s WALL ( 196 calls) Parallel routines fft_scatter : 43.66s CPU 45.93s WALL ( 273207 calls) PWSCF : 3m46.45s CPU 4m25.79s WALL This run was terminated on: 5:12:21 14Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=