Program PWSCF v.5.1.1 starts on 20Dec2015 at 2:12:43 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 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 82 49 14 3880 1815 272 Max 83 50 15 3885 1834 276 Sum 3945 2385 673 186311 87655 13205 bravais-lattice index = 14 lattice parameter (alat) = 11.6709 a.u. unit-cell volume = 1589.7117 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 11.670948 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 Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 PseudoPot. # 2 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. # 3 for Rh read from file: /home/autes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 Se 6.00 78.96000 Se( 1.00) Sb 5.00 121.76000 Sb( 1.00) Rh 17.00 102.90550 Rh( 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: 186311 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 87655 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.97 Mb ( 476, 134) NL pseudopotentials 1.09 Mb ( 238, 300) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3882) G-vector shells 0.01 Mb ( 804) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.89 Mb ( 476, 536) Each subspace H/S matrix 4.38 Mb ( 536, 536) Each matrix 1.23 Mb ( 300, 2, 134) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 111.99539, renormalised to 112.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 66.4 secs per-process dynamical memory: 68.0 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 92.5 secs total energy = -1060.88365325 Ry Harris-Foulkes estimate = -1062.02958734 Ry estimated scf accuracy < 2.50051959 Ry iteration # 2 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-03, avg # of iterations = 2.0 total cpu time spent up to now is 112.3 secs total energy = -1061.43077850 Ry Harris-Foulkes estimate = -1061.71095597 Ry estimated scf accuracy < 0.95313021 Ry iteration # 3 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.51E-04, avg # of iterations = 2.0 total cpu time spent up to now is 131.6 secs total energy = -1061.52996002 Ry Harris-Foulkes estimate = -1061.55879343 Ry estimated scf accuracy < 0.07296058 Ry iteration # 4 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.51E-05, avg # of iterations = 3.7 total cpu time spent up to now is 158.6 secs total energy = -1061.53945953 Ry Harris-Foulkes estimate = -1061.54020539 Ry estimated scf accuracy < 0.00257902 Ry iteration # 5 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.30E-06, avg # of iterations = 6.6 total cpu time spent up to now is 193.0 secs total energy = -1061.53974985 Ry Harris-Foulkes estimate = -1061.53978884 Ry estimated scf accuracy < 0.00091467 Ry iteration # 6 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.17E-07, avg # of iterations = 2.0 total cpu time spent up to now is 213.6 secs total energy = -1061.53995640 Ry Harris-Foulkes estimate = -1061.53991580 Ry estimated scf accuracy < 0.00009212 Ry iteration # 7 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.23E-08, avg # of iterations = 2.0 negative rho (up, down): 2.045E-05 0.000E+00 total cpu time spent up to now is 234.2 secs total energy = -1061.54005721 Ry Harris-Foulkes estimate = -1061.53998014 Ry estimated scf accuracy < 0.00003017 Ry iteration # 8 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-08, avg # of iterations = 2.2 negative rho (up, down): 8.709E-04 0.000E+00 total cpu time spent up to now is 255.9 secs total energy = -1061.54012536 Ry Harris-Foulkes estimate = -1061.54009117 Ry estimated scf accuracy < 0.00001558 Ry iteration # 9 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-08, avg # of iterations = 3.0 negative rho (up, down): 3.846E-03 0.000E+00 total cpu time spent up to now is 284.2 secs total energy = -1061.54015391 Ry Harris-Foulkes estimate = -1061.54031432 Ry estimated scf accuracy < 0.00001028 Ry iteration # 10 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.18E-09, avg # of iterations = 3.2 negative rho (up, down): 1.426E-02 0.000E+00 total cpu time spent up to now is 315.6 secs total energy = -1061.54024572 Ry Harris-Foulkes estimate = -1061.54054759 Ry estimated scf accuracy < 0.00000767 Ry iteration # 11 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.85E-09, avg # of iterations = 3.8 total cpu time spent up to now is 350.3 secs total energy = -1061.53530937 Ry Harris-Foulkes estimate = -1061.54077712 Ry estimated scf accuracy < 0.00000833 Ry iteration # 12 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.85E-09, avg # of iterations = 4.2 negative rho (up, down): 2.367E-02 0.000E+00 total cpu time spent up to now is 390.9 secs total energy = -1061.53470523 Ry Harris-Foulkes estimate = -1061.53989951 Ry estimated scf accuracy < 0.00002586 Ry iteration # 13 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.85E-09, avg # of iterations = 4.5 negative rho (up, down): 1.403E-01 0.000E+00 total cpu time spent up to now is 428.3 secs total energy = -1061.53010730 Ry Harris-Foulkes estimate = -1061.54096271 Ry estimated scf accuracy < 0.00001305 Ry iteration # 14 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.85E-09, avg # of iterations = 6.0 negative rho (up, down): 4.036E-02 0.000E+00 total cpu time spent up to now is 474.7 secs total energy = -1061.52085378 Ry Harris-Foulkes estimate = -1061.55071215 Ry estimated scf accuracy < 0.00324699 Ry iteration # 15 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.85E-09, avg # of iterations = 5.9 negative rho (up, down): 4.166E-02 0.000E+00 total cpu time spent up to now is 517.6 secs total energy = -1061.54144954 Ry Harris-Foulkes estimate = -1061.54140807 Ry estimated scf accuracy < 0.00004310 Ry iteration # 16 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.85E-09, avg # of iterations = 2.0 negative rho (up, down): 4.415E-02 0.000E+00 total cpu time spent up to now is 538.2 secs total energy = -1061.54153095 Ry Harris-Foulkes estimate = -1061.54145306 Ry estimated scf accuracy < 0.00004682 Ry iteration # 17 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.85E-09, avg # of iterations = 2.7 negative rho (up, down): 3.811E-02 0.000E+00 total cpu time spent up to now is 560.9 secs total energy = -1061.54126773 Ry Harris-Foulkes estimate = -1061.54154393 Ry estimated scf accuracy < 0.00005501 Ry iteration # 18 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.85E-09, avg # of iterations = 3.0 negative rho (up, down): 2.969E-02 0.000E+00 total cpu time spent up to now is 588.2 secs total energy = -1061.54096670 Ry Harris-Foulkes estimate = -1061.54134049 Ry estimated scf accuracy < 0.00003648 Ry iteration # 19 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.85E-09, avg # of iterations = 3.1 negative rho (up, down): 2.526E-02 0.000E+00 total cpu time spent up to now is 617.6 secs total energy = -1061.54096714 Ry Harris-Foulkes estimate = -1061.54110998 Ry estimated scf accuracy < 0.00002029 Ry iteration # 20 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.85E-09, avg # of iterations = 3.0 negative rho (up, down): 1.499E-02 0.000E+00 total cpu time spent up to now is 643.1 secs total energy = -1061.54050920 Ry Harris-Foulkes estimate = -1061.54100856 Ry estimated scf accuracy < 0.00001489 Ry iteration # 21 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.85E-09, avg # of iterations = 3.5 negative rho (up, down): 7.718E-03 0.000E+00 total cpu time spent up to now is 674.7 secs total energy = -1061.54045005 Ry Harris-Foulkes estimate = -1061.54079472 Ry estimated scf accuracy < 0.00000753 Ry iteration # 22 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.72E-09, avg # of iterations = 3.1 negative rho (up, down): 6.541E-03 0.000E+00 total cpu time spent up to now is 704.3 secs total energy = -1061.54061879 Ry Harris-Foulkes estimate = -1061.54065041 Ry estimated scf accuracy < 0.00000566 Ry iteration # 23 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.05E-09, avg # of iterations = 2.1 negative rho (up, down): 2.291E-03 0.000E+00 total cpu time spent up to now is 725.5 secs total energy = -1061.54015943 Ry Harris-Foulkes estimate = -1061.54062616 Ry estimated scf accuracy < 0.00000555 Ry iteration # 24 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.4 negative rho (up, down): 2.283E-03 0.000E+00 total cpu time spent up to now is 757.2 secs total energy = -1061.54045060 Ry Harris-Foulkes estimate = -1061.54044881 Ry estimated scf accuracy < 0.00000720 Ry iteration # 25 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 1.0 negative rho (up, down): 3.124E-03 0.000E+00 total cpu time spent up to now is 775.5 secs total energy = -1061.54048311 Ry Harris-Foulkes estimate = -1061.54045061 Ry estimated scf accuracy < 0.00000719 Ry iteration # 26 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.0 negative rho (up, down): 2.906E-03 0.000E+00 total cpu time spent up to now is 801.1 secs total energy = -1061.54050009 Ry Harris-Foulkes estimate = -1061.54051602 Ry estimated scf accuracy < 0.00000621 Ry iteration # 27 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 2.0 negative rho (up, down): 3.442E-03 0.000E+00 total cpu time spent up to now is 821.6 secs total energy = -1061.54052527 Ry Harris-Foulkes estimate = -1061.54050191 Ry estimated scf accuracy < 0.00000637 Ry iteration # 28 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 2.2 negative rho (up, down): 3.467E-03 0.000E+00 total cpu time spent up to now is 842.9 secs total energy = -1061.54053559 Ry Harris-Foulkes estimate = -1061.54053448 Ry estimated scf accuracy < 0.00000604 Ry iteration # 29 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 1.0 negative rho (up, down): 3.697E-03 0.000E+00 total cpu time spent up to now is 858.6 secs total energy = -1061.54054482 Ry Harris-Foulkes estimate = -1061.54053560 Ry estimated scf accuracy < 0.00000604 Ry iteration # 30 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 2.0 negative rho (up, down): 1.328E-02 0.000E+00 total cpu time spent up to now is 878.9 secs total energy = -1061.54028758 Ry Harris-Foulkes estimate = -1061.54054578 Ry estimated scf accuracy < 0.00000604 Ry iteration # 31 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.7 negative rho (up, down): 2.969E-02 0.000E+00 total cpu time spent up to now is 913.4 secs total energy = -1061.54043973 Ry Harris-Foulkes estimate = -1061.54076504 Ry estimated scf accuracy < 0.00000699 Ry iteration # 32 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 4.0 total cpu time spent up to now is 950.3 secs total energy = -1061.53169546 Ry Harris-Foulkes estimate = -1061.54110620 Ry estimated scf accuracy < 0.00002099 Ry iteration # 33 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 5.0 negative rho (up, down): 2.422E-03 0.000E+00 total cpu time spent up to now is 988.7 secs total energy = -1061.53946648 Ry Harris-Foulkes estimate = -1061.53995446 Ry estimated scf accuracy < 0.00002291 Ry iteration # 34 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.7 negative rho (up, down): 8.897E-03 0.000E+00 total cpu time spent up to now is 1024.0 secs total energy = -1061.54024248 Ry Harris-Foulkes estimate = -1061.54046461 Ry estimated scf accuracy < 0.00000717 Ry iteration # 35 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.6 negative rho (up, down): 1.378E-02 0.000E+00 total cpu time spent up to now is 1057.7 secs total energy = -1061.54068766 Ry Harris-Foulkes estimate = -1061.54068003 Ry estimated scf accuracy < 0.00000603 Ry iteration # 36 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.0 negative rho (up, down): 2.662E-02 0.000E+00 total cpu time spent up to now is 1088.5 secs total energy = -1061.54061147 Ry Harris-Foulkes estimate = -1061.54077483 Ry estimated scf accuracy < 0.00000731 Ry iteration # 37 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 4.0 negative rho (up, down): 1.977E-05 0.000E+00 total cpu time spent up to now is 1123.8 secs total energy = -1061.53379412 Ry Harris-Foulkes estimate = -1061.54103635 Ry estimated scf accuracy < 0.00001717 Ry iteration # 38 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 4.7 total cpu time spent up to now is 1161.6 secs total energy = -1061.53821537 Ry Harris-Foulkes estimate = -1061.54008468 Ry estimated scf accuracy < 0.00001757 Ry iteration # 39 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.5 total cpu time spent up to now is 1195.9 secs total energy = -1061.53870444 Ry Harris-Foulkes estimate = -1061.53924848 Ry estimated scf accuracy < 0.00005684 Ry iteration # 40 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1225.0 secs total energy = -1061.53901334 Ry Harris-Foulkes estimate = -1061.53883309 Ry estimated scf accuracy < 0.00007968 Ry iteration # 41 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1249.2 secs total energy = -1061.53913556 Ry Harris-Foulkes estimate = -1061.53903927 Ry estimated scf accuracy < 0.00006823 Ry iteration # 42 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1270.1 secs total energy = -1061.53914224 Ry Harris-Foulkes estimate = -1061.53914302 Ry estimated scf accuracy < 0.00006256 Ry iteration # 43 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1285.8 secs total energy = -1061.53926899 Ry Harris-Foulkes estimate = -1061.53914225 Ry estimated scf accuracy < 0.00006269 Ry iteration # 44 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 2.2 negative rho (up, down): 2.403E-05 0.000E+00 total cpu time spent up to now is 1307.3 secs total energy = -1061.53908858 Ry Harris-Foulkes estimate = -1061.53928565 Ry estimated scf accuracy < 0.00005494 Ry iteration # 45 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.5 negative rho (up, down): 8.893E-02 0.000E+00 total cpu time spent up to now is 1341.6 secs total energy = -1061.52248514 Ry Harris-Foulkes estimate = -1061.54010762 Ry estimated scf accuracy < 0.00001649 Ry iteration # 46 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 5.8 negative rho (up, down): 5.029E-04 0.000E+00 total cpu time spent up to now is 1387.4 secs total energy = -1061.51464190 Ry Harris-Foulkes estimate = -1061.54400027 Ry estimated scf accuracy < 0.00051828 Ry iteration # 47 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 5.7 negative rho (up, down): 1.314E-03 0.000E+00 total cpu time spent up to now is 1430.3 secs total energy = -1061.54032628 Ry Harris-Foulkes estimate = -1061.54027567 Ry estimated scf accuracy < 0.00001118 Ry iteration # 48 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.0 negative rho (up, down): 1.103E-03 0.000E+00 total cpu time spent up to now is 1455.9 secs total energy = -1061.54034014 Ry Harris-Foulkes estimate = -1061.54036308 Ry estimated scf accuracy < 0.00000880 Ry iteration # 49 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 2.0 negative rho (up, down): 1.938E-04 0.000E+00 total cpu time spent up to now is 1476.5 secs total energy = -1061.54014792 Ry Harris-Foulkes estimate = -1061.54034265 Ry estimated scf accuracy < 0.00000936 Ry iteration # 50 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1504.5 secs total energy = -1061.53976632 Ry Harris-Foulkes estimate = -1061.54021889 Ry estimated scf accuracy < 0.00001288 Ry iteration # 51 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1534.1 secs total energy = -1061.53991157 Ry Harris-Foulkes estimate = -1061.53995993 Ry estimated scf accuracy < 0.00002244 Ry iteration # 52 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1555.0 secs total energy = -1061.53979087 Ry Harris-Foulkes estimate = -1061.53991587 Ry estimated scf accuracy < 0.00002425 Ry iteration # 53 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 2.8 total cpu time spent up to now is 1578.1 secs total energy = -1061.53992700 Ry Harris-Foulkes estimate = -1061.53981116 Ry estimated scf accuracy < 0.00002873 Ry iteration # 54 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1605.1 secs total energy = -1061.54003648 Ry Harris-Foulkes estimate = -1061.53998375 Ry estimated scf accuracy < 0.00002134 Ry iteration # 55 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 2.0 negative rho (up, down): 5.035E-03 0.000E+00 total cpu time spent up to now is 1626.0 secs total energy = -1061.53904085 Ry Harris-Foulkes estimate = -1061.54004565 Ry estimated scf accuracy < 0.00001895 Ry iteration # 56 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 4.0 negative rho (up, down): 1.722E-02 0.000E+00 total cpu time spent up to now is 1664.3 secs total energy = -1061.54023331 Ry Harris-Foulkes estimate = -1061.54058427 Ry estimated scf accuracy < 0.00000655 Ry iteration # 57 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 4.0 negative rho (up, down): 1.408E-02 0.000E+00 total cpu time spent up to now is 1700.5 secs total energy = -1061.54074895 Ry Harris-Foulkes estimate = -1061.54083462 Ry estimated scf accuracy < 0.00000906 Ry iteration # 58 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.0 negative rho (up, down): 2.507E-02 0.000E+00 total cpu time spent up to now is 1725.7 secs total energy = -1061.54068209 Ry Harris-Foulkes estimate = -1061.54077892 Ry estimated scf accuracy < 0.00000759 Ry iteration # 59 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.6 negative rho (up, down): 1.357E-02 0.000E+00 total cpu time spent up to now is 1758.7 secs total energy = -1061.54040821 Ry Harris-Foulkes estimate = -1061.54100091 Ry estimated scf accuracy < 0.00001540 Ry iteration # 60 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.7 negative rho (up, down): 1.716E-02 0.000E+00 total cpu time spent up to now is 1792.6 secs total energy = -1061.54080165 Ry Harris-Foulkes estimate = -1061.54077167 Ry estimated scf accuracy < 0.00000733 Ry iteration # 61 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.0 negative rho (up, down): 1.894E-02 0.000E+00 total cpu time spent up to now is 1818.9 secs total energy = -1061.54086664 Ry Harris-Foulkes estimate = -1061.54084056 Ry estimated scf accuracy < 0.00000905 Ry iteration # 62 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 2.3 negative rho (up, down): 2.994E-05 0.000E+00 total cpu time spent up to now is 1840.5 secs total energy = -1061.53587020 Ry Harris-Foulkes estimate = -1061.54087514 Ry estimated scf accuracy < 0.00001021 Ry iteration # 63 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 4.5 negative rho (up, down): 4.178E-04 0.000E+00 total cpu time spent up to now is 1880.8 secs total energy = -1061.54018446 Ry Harris-Foulkes estimate = -1061.54010796 Ry estimated scf accuracy < 0.00001665 Ry iteration # 64 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.0 negative rho (up, down): 3.713E-03 0.000E+00 total cpu time spent up to now is 1908.8 secs total energy = -1061.54003293 Ry Harris-Foulkes estimate = -1061.54026307 Ry estimated scf accuracy < 0.00001155 Ry iteration # 65 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.6 negative rho (up, down): 8.292E-03 0.000E+00 total cpu time spent up to now is 1942.9 secs total energy = -1061.54051921 Ry Harris-Foulkes estimate = -1061.54054641 Ry estimated scf accuracy < 0.00000591 Ry iteration # 66 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.1 negative rho (up, down): 4.383E-03 0.000E+00 total cpu time spent up to now is 1974.6 secs total energy = -1061.54047082 Ry Harris-Foulkes estimate = -1061.54066731 Ry estimated scf accuracy < 0.00000577 Ry iteration # 67 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.0 negative rho (up, down): 7.724E-03 0.000E+00 total cpu time spent up to now is 2003.2 secs total energy = -1061.54058087 Ry Harris-Foulkes estimate = -1061.54056990 Ry estimated scf accuracy < 0.00000579 Ry iteration # 68 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.0 negative rho (up, down): 2.636E-02 0.000E+00 total cpu time spent up to now is 2031.2 secs total energy = -1061.54001322 Ry Harris-Foulkes estimate = -1061.54065517 Ry estimated scf accuracy < 0.00000570 Ry iteration # 69 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 4.0 negative rho (up, down): 1.247E-03 0.000E+00 total cpu time spent up to now is 2068.9 secs total energy = -1061.53658476 Ry Harris-Foulkes estimate = -1061.54102973 Ry estimated scf accuracy < 0.00001662 Ry iteration # 70 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 4.5 negative rho (up, down): 2.709E-03 0.000E+00 total cpu time spent up to now is 2108.7 secs total energy = -1061.54036976 Ry Harris-Foulkes estimate = -1061.54035285 Ry estimated scf accuracy < 0.00000936 Ry iteration # 71 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.0 negative rho (up, down): 2.370E-03 0.000E+00 total cpu time spent up to now is 2137.5 secs total energy = -1061.54045441 Ry Harris-Foulkes estimate = -1061.54048679 Ry estimated scf accuracy < 0.00000663 Ry iteration # 72 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 2.0 negative rho (up, down): 3.941E-03 0.000E+00 total cpu time spent up to now is 2158.3 secs total energy = -1061.54047765 Ry Harris-Foulkes estimate = -1061.54046019 Ry estimated scf accuracy < 0.00000703 Ry iteration # 73 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.0 negative rho (up, down): 4.090E-03 0.000E+00 total cpu time spent up to now is 2186.3 secs total energy = -1061.54056090 Ry Harris-Foulkes estimate = -1061.54055591 Ry estimated scf accuracy < 0.00000585 Ry iteration # 74 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 2.0 negative rho (up, down): 2.753E-03 0.000E+00 total cpu time spent up to now is 2204.0 secs total energy = -1061.54044571 Ry Harris-Foulkes estimate = -1061.54056117 Ry estimated scf accuracy < 0.00000581 Ry iteration # 75 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.0 negative rho (up, down): 8.471E-03 0.000E+00 total cpu time spent up to now is 2230.7 secs total energy = -1061.54035640 Ry Harris-Foulkes estimate = -1061.54049075 Ry estimated scf accuracy < 0.00000661 Ry iteration # 76 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.5 negative rho (up, down): 9.461E-03 0.000E+00 total cpu time spent up to now is 2265.4 secs total energy = -1061.54068755 Ry Harris-Foulkes estimate = -1061.54067114 Ry estimated scf accuracy < 0.00000575 Ry iteration # 77 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 2.0 negative rho (up, down): 2.279E-02 0.000E+00 total cpu time spent up to now is 2286.4 secs total energy = -1061.54042711 Ry Harris-Foulkes estimate = -1061.54069199 Ry estimated scf accuracy < 0.00000592 Ry iteration # 78 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 4.0 negative rho (up, down): 1.958E-02 0.000E+00 total cpu time spent up to now is 2322.2 secs total energy = -1061.54086112 Ry Harris-Foulkes estimate = -1061.54095250 Ry estimated scf accuracy < 0.00001284 Ry iteration # 79 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.0 negative rho (up, down): 2.650E-04 0.000E+00 total cpu time spent up to now is 2347.2 secs total energy = -1061.53675526 Ry Harris-Foulkes estimate = -1061.54088764 Ry estimated scf accuracy < 0.00001037 Ry iteration # 80 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 4.4 negative rho (up, down): 3.021E-03 0.000E+00 total cpu time spent up to now is 2388.7 secs total energy = -1061.54006195 Ry Harris-Foulkes estimate = -1061.54022906 Ry estimated scf accuracy < 0.00001283 Ry iteration # 81 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.5 negative rho (up, down): 4.609E-03 0.000E+00 total cpu time spent up to now is 2421.9 secs total energy = -1061.54053526 Ry Harris-Foulkes estimate = -1061.54050953 Ry estimated scf accuracy < 0.00000641 Ry iteration # 82 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.0 negative rho (up, down): 8.502E-03 0.000E+00 total cpu time spent up to now is 2448.5 secs total energy = -1061.54057858 Ry Harris-Foulkes estimate = -1061.54057661 Ry estimated scf accuracy < 0.00000582 Ry iteration # 83 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.0 negative rho (up, down): 1.162E-02 0.000E+00 total cpu time spent up to now is 2477.0 secs total energy = -1061.54069539 Ry Harris-Foulkes estimate = -1061.54067208 Ry estimated scf accuracy < 0.00000580 Ry iteration # 84 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.0 negative rho (up, down): 2.058E-02 0.000E+00 total cpu time spent up to now is 2503.3 secs total energy = -1061.54067235 Ry Harris-Foulkes estimate = -1061.54073406 Ry estimated scf accuracy < 0.00000643 Ry iteration # 85 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.5 negative rho (up, down): 5.729E-03 0.000E+00 total cpu time spent up to now is 2535.0 secs total energy = -1061.53979648 Ry Harris-Foulkes estimate = -1061.54090683 Ry estimated scf accuracy < 0.00001091 Ry iteration # 86 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 4.0 negative rho (up, down): 7.537E-04 0.000E+00 total cpu time spent up to now is 2572.8 secs total energy = -1061.53959541 Ry Harris-Foulkes estimate = -1061.54060808 Ry estimated scf accuracy < 0.00000569 Ry iteration # 87 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.9 negative rho (up, down): 1.148E-03 0.000E+00 total cpu time spent up to now is 2609.1 secs total energy = -1061.54033706 Ry Harris-Foulkes estimate = -1061.54030246 Ry estimated scf accuracy < 0.00001063 Ry iteration # 88 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 2.0 negative rho (up, down): 2.595E-04 0.000E+00 total cpu time spent up to now is 2629.9 secs total energy = -1061.54017169 Ry Harris-Foulkes estimate = -1061.54034557 Ry estimated scf accuracy < 0.00000940 Ry iteration # 89 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.0 negative rho (up, down): 1.652E-05 0.000E+00 total cpu time spent up to now is 2657.2 secs total energy = -1061.54001243 Ry Harris-Foulkes estimate = -1061.54023262 Ry estimated scf accuracy < 0.00001263 Ry iteration # 90 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.0 negative rho (up, down): 6.140E-04 0.000E+00 total cpu time spent up to now is 2684.9 secs total energy = -1061.54014119 Ry Harris-Foulkes estimate = -1061.54008566 Ry estimated scf accuracy < 0.00001769 Ry iteration # 91 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.0 negative rho (up, down): 6.748E-04 0.000E+00 total cpu time spent up to now is 2714.2 secs total energy = -1061.54029846 Ry Harris-Foulkes estimate = -1061.54029207 Ry estimated scf accuracy < 0.00001091 Ry iteration # 92 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 2.0 negative rho (up, down): 1.544E-03 0.000E+00 total cpu time spent up to now is 2731.5 secs total energy = -1061.54034424 Ry Harris-Foulkes estimate = -1061.54029866 Ry estimated scf accuracy < 0.00001072 Ry iteration # 93 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.0 negative rho (up, down): 1.113E-02 0.000E+00 total cpu time spent up to now is 2757.7 secs total energy = -1061.53971100 Ry Harris-Foulkes estimate = -1061.54038607 Ry estimated scf accuracy < 0.00000847 Ry iteration # 94 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 4.0 negative rho (up, down): 6.051E-02 0.000E+00 total cpu time spent up to now is 2794.6 secs total energy = -1061.53742076 Ry Harris-Foulkes estimate = -1061.54072152 Ry estimated scf accuracy < 0.00000622 Ry iteration # 95 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 5.1 negative rho (up, down): 4.289E-03 0.000E+00 total cpu time spent up to now is 2832.6 secs total energy = -1061.53215127 Ry Harris-Foulkes estimate = -1061.54219169 Ry estimated scf accuracy < 0.00013959 Ry iteration # 96 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 5.1 negative rho (up, down): 4.718E-03 0.000E+00 total cpu time spent up to now is 2873.4 secs total energy = -1061.54057745 Ry Harris-Foulkes estimate = -1061.54056514 Ry estimated scf accuracy < 0.00000593 Ry iteration # 97 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 2.0 negative rho (up, down): 1.051E-02 0.000E+00 total cpu time spent up to now is 2893.9 secs total energy = -1061.54053341 Ry Harris-Foulkes estimate = -1061.54057901 Ry estimated scf accuracy < 0.00000581 Ry iteration # 98 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.1 negative rho (up, down): 3.894E-02 0.000E+00 total cpu time spent up to now is 2923.7 secs total energy = -1061.53947611 Ry Harris-Foulkes estimate = -1061.54071303 Ry estimated scf accuracy < 0.00000620 Ry iteration # 99 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 4.5 negative rho (up, down): 2.659E-02 0.000E+00 total cpu time spent up to now is 2965.7 secs total energy = -1061.54072664 Ry Harris-Foulkes estimate = -1061.54135923 Ry estimated scf accuracy < 0.00003927 Ry iteration #100 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.9 negative rho (up, down): 5.556E-03 0.000E+00 total cpu time spent up to now is 2999.8 secs total energy = -1061.53911045 Ry Harris-Foulkes estimate = -1061.54103846 Ry estimated scf accuracy < 0.00001698 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file SbRhSe.save init_run : 11.03s CPU 30.99s WALL ( 1 calls) electrons : 2896.94s CPU 2934.08s WALL ( 1 calls) Called by init_run: wfcinit : 5.44s CPU 8.00s WALL ( 1 calls) potinit : 0.71s CPU 2.77s WALL ( 1 calls) Called by electrons: c_bands : 2548.42s CPU 2581.37s WALL ( 100 calls) sum_band : 253.44s CPU 255.39s WALL ( 100 calls) v_of_rho : 1.86s CPU 3.15s WALL ( 101 calls) v_h : 0.14s CPU 0.16s WALL ( 101 calls) v_xc : 1.71s CPU 2.44s WALL ( 101 calls) newd : 90.48s CPU 90.96s WALL ( 101 calls) mix_rho : 2.30s CPU 3.28s WALL ( 100 calls) Called by c_bands: init_us_2 : 2.16s CPU 2.64s WALL ( 2211 calls) cegterg : 2494.90s CPU 2527.19s WALL ( 1100 calls) Called by sum_band: sum_band:bec : 22.92s CPU 23.14s WALL ( 1100 calls) addusdens : 35.37s CPU 35.45s WALL ( 100 calls) Called by *egterg: h_psi : 1099.80s CPU 1108.01s WALL ( 4666 calls) s_psi : 145.05s CPU 145.44s WALL ( 4666 calls) g_psi : 2.23s CPU 2.29s WALL ( 3555 calls) cdiaghg : 783.73s CPU 786.40s WALL ( 4655 calls) cegterg:over : 222.49s CPU 222.99s WALL ( 3555 calls) cegterg:upda : 83.31s CPU 83.45s WALL ( 3555 calls) cegterg:last : 43.09s CPU 43.16s WALL ( 1213 calls) Called by h_psi: h_psi:vloc : 821.14s CPU 825.84s WALL ( 4666 calls) h_psi:vnl : 275.46s CPU 278.62s WALL ( 4666 calls) add_vuspsi : 118.90s CPU 121.32s WALL ( 4666 calls) General routines calbec : 204.94s CPU 205.55s WALL ( 5766 calls) fft : 4.38s CPU 5.83s WALL ( 3123 calls) ffts : 0.65s CPU 0.74s WALL ( 804 calls) fftw : 903.09s CPU 903.09s WALL ( 2179712 calls) interpolate : 1.65s CPU 1.83s WALL ( 804 calls) davcio : 0.01s CPU 0.87s WALL ( 29 calls) Parallel routines fft_scatter : 532.30s CPU 520.40s WALL ( 2183639 calls) PWSCF : 48m32.95s CPU 50m 3.91s WALL This run was terminated on: 3: 2:43 20Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=