Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:58:34 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 81 47 13 2988 1303 203 Max 82 48 14 2993 1332 208 Sum 2939 1701 493 107653 47571 7407 bravais-lattice index = 14 lattice parameter (alat) = 12.7783 a.u. unit-cell volume = 1093.2085 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.778327 celldm(2)= 0.698610 celldm(3)= 0.752440 celldm(4)= 0.080895 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 0.698610 0.000000 ) a(3) = ( 0.000000 0.060868 0.749974 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.431414 -0.116175 ) b(3) = ( 0.000000 0.000000 1.333379 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 62 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.2666759), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 0.5333518), wk = 0.0166667 k( 4) = ( 0.0000000 0.2385690 -0.0193624), wk = 0.0166667 k( 5) = ( 0.0000000 0.2385690 0.2473134), wk = 0.0166667 k( 6) = ( 0.0000000 0.2385690 0.5139893), wk = 0.0166667 k( 7) = ( 0.0000000 0.2385690 -0.5527142), wk = 0.0166667 k( 8) = ( 0.0000000 0.2385690 -0.2860383), wk = 0.0166667 k( 9) = ( 0.0000000 0.4771380 -0.0387249), wk = 0.0166667 k( 10) = ( 0.0000000 0.4771380 0.2279510), wk = 0.0166667 k( 11) = ( 0.0000000 0.4771380 0.4946269), wk = 0.0166667 k( 12) = ( 0.0000000 0.4771380 -0.5720766), wk = 0.0166667 k( 13) = ( 0.0000000 0.4771380 -0.3054008), wk = 0.0166667 k( 14) = ( 0.0000000 -0.7157070 0.0580873), wk = 0.0083333 k( 15) = ( 0.0000000 -0.7157070 0.3247632), wk = 0.0166667 k( 16) = ( 0.0000000 -0.7157070 0.5914391), wk = 0.0166667 k( 17) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0166667 k( 18) = ( 0.2500000 -0.0000000 0.2666759), wk = 0.0166667 k( 19) = ( 0.2500000 -0.0000000 0.5333518), wk = 0.0166667 k( 20) = ( 0.2500000 0.2385690 -0.0193624), wk = 0.0166667 k( 21) = ( 0.2500000 0.2385690 0.2473134), wk = 0.0166667 k( 22) = ( 0.2500000 0.2385690 0.5139893), wk = 0.0166667 k( 23) = ( 0.2500000 0.2385690 -0.5527142), wk = 0.0166667 k( 24) = ( 0.2500000 0.2385690 -0.2860383), wk = 0.0166667 k( 25) = ( 0.2500000 0.4771380 -0.0387249), wk = 0.0166667 k( 26) = ( 0.2500000 0.4771380 0.2279510), wk = 0.0166667 k( 27) = ( 0.2500000 0.4771380 0.4946269), wk = 0.0166667 k( 28) = ( 0.2500000 0.4771380 -0.5720766), wk = 0.0166667 k( 29) = ( 0.2500000 0.4771380 -0.3054008), wk = 0.0166667 k( 30) = ( 0.2500000 -0.7157070 0.0580873), wk = 0.0166667 k( 31) = ( 0.2500000 -0.7157070 0.3247632), wk = 0.0166667 k( 32) = ( 0.2500000 -0.7157070 0.5914391), wk = 0.0166667 k( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 34) = ( -0.5000000 0.0000000 0.2666759), wk = 0.0166667 k( 35) = ( -0.5000000 0.0000000 0.5333518), wk = 0.0166667 k( 36) = ( -0.5000000 0.2385690 -0.0193624), wk = 0.0166667 k( 37) = ( -0.5000000 0.2385690 0.2473134), wk = 0.0166667 k( 38) = ( -0.5000000 0.2385690 0.5139893), wk = 0.0166667 k( 39) = ( -0.5000000 0.2385690 -0.5527142), wk = 0.0166667 k( 40) = ( -0.5000000 0.2385690 -0.2860383), wk = 0.0166667 k( 41) = ( -0.5000000 0.4771380 -0.0387249), wk = 0.0166667 k( 42) = ( -0.5000000 0.4771380 0.2279510), wk = 0.0166667 k( 43) = ( -0.5000000 0.4771380 0.4946269), wk = 0.0166667 k( 44) = ( -0.5000000 0.4771380 -0.5720766), wk = 0.0166667 k( 45) = ( -0.5000000 0.4771380 -0.3054008), wk = 0.0166667 k( 46) = ( -0.5000000 -0.7157070 0.0580873), wk = 0.0083333 k( 47) = ( -0.5000000 -0.7157070 0.3247632), wk = 0.0166667 k( 48) = ( -0.5000000 -0.7157070 0.5914391), wk = 0.0166667 k( 49) = ( 0.2500000 -0.0000000 -0.2666759), wk = 0.0166667 k( 50) = ( 0.2500000 -0.0000000 -0.5333518), wk = 0.0166667 k( 51) = ( 0.2500000 -0.2385690 0.0193624), wk = 0.0166667 k( 52) = ( 0.2500000 -0.2385690 -0.2473134), wk = 0.0166667 k( 53) = ( 0.2500000 -0.2385690 -0.5139893), wk = 0.0166667 k( 54) = ( 0.2500000 -0.2385690 0.5527142), wk = 0.0166667 k( 55) = ( 0.2500000 -0.2385690 0.2860383), wk = 0.0166667 k( 56) = ( 0.2500000 -0.4771380 0.0387249), wk = 0.0166667 k( 57) = ( 0.2500000 -0.4771380 -0.2279510), wk = 0.0166667 k( 58) = ( 0.2500000 -0.4771380 -0.4946269), wk = 0.0166667 k( 59) = ( 0.2500000 -0.4771380 0.5720766), wk = 0.0166667 k( 60) = ( 0.2500000 -0.4771380 0.3054008), wk = 0.0166667 k( 61) = ( 0.2500000 0.7157070 -0.3247632), wk = 0.0166667 k( 62) = ( 0.2500000 0.7157070 -0.5914391), wk = 0.0166667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0166667 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0166667 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0166667 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0166667 k( 7) = ( 0.0000000 0.1666667 -0.4000000), wk = 0.0166667 k( 8) = ( 0.0000000 0.1666667 -0.2000000), wk = 0.0166667 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0166667 k( 10) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0166667 k( 11) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0166667 k( 12) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0166667 k( 13) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0166667 k( 14) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0083333 k( 15) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0166667 k( 16) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0166667 k( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0166667 k( 18) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0166667 k( 19) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0166667 k( 20) = ( 0.2500000 0.1666667 0.0000000), wk = 0.0166667 k( 21) = ( 0.2500000 0.1666667 0.2000000), wk = 0.0166667 k( 22) = ( 0.2500000 0.1666667 0.4000000), wk = 0.0166667 k( 23) = ( 0.2500000 0.1666667 -0.4000000), wk = 0.0166667 k( 24) = ( 0.2500000 0.1666667 -0.2000000), wk = 0.0166667 k( 25) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0166667 k( 26) = ( 0.2500000 0.3333333 0.2000000), wk = 0.0166667 k( 27) = ( 0.2500000 0.3333333 0.4000000), wk = 0.0166667 k( 28) = ( 0.2500000 0.3333333 -0.4000000), wk = 0.0166667 k( 29) = ( 0.2500000 0.3333333 -0.2000000), wk = 0.0166667 k( 30) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0166667 k( 31) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0166667 k( 32) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0166667 k( 33) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0083333 k( 34) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0166667 k( 35) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0166667 k( 36) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0166667 k( 37) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0166667 k( 38) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0166667 k( 39) = ( -0.5000000 0.1666667 -0.4000000), wk = 0.0166667 k( 40) = ( -0.5000000 0.1666667 -0.2000000), wk = 0.0166667 k( 41) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0166667 k( 42) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0166667 k( 43) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0166667 k( 44) = ( -0.5000000 0.3333333 -0.4000000), wk = 0.0166667 k( 45) = ( -0.5000000 0.3333333 -0.2000000), wk = 0.0166667 k( 46) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0083333 k( 47) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0166667 k( 48) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0166667 k( 49) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0166667 k( 50) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0166667 k( 51) = ( 0.2500000 -0.1666667 -0.0000000), wk = 0.0166667 k( 52) = ( 0.2500000 -0.1666667 -0.2000000), wk = 0.0166667 k( 53) = ( 0.2500000 -0.1666667 -0.4000000), wk = 0.0166667 k( 54) = ( 0.2500000 -0.1666667 0.4000000), wk = 0.0166667 k( 55) = ( 0.2500000 -0.1666667 0.2000000), wk = 0.0166667 k( 56) = ( 0.2500000 -0.3333333 -0.0000000), wk = 0.0166667 k( 57) = ( 0.2500000 -0.3333333 -0.2000000), wk = 0.0166667 k( 58) = ( 0.2500000 -0.3333333 -0.4000000), wk = 0.0166667 k( 59) = ( 0.2500000 -0.3333333 0.4000000), wk = 0.0166667 k( 60) = ( 0.2500000 -0.3333333 0.2000000), wk = 0.0166667 k( 61) = ( 0.2500000 0.5000000 -0.2000000), wk = 0.0166667 k( 62) = ( 0.2500000 0.5000000 -0.4000000), wk = 0.0166667 Dense grid: 107653 G-vectors FFT dimensions: ( 75, 54, 60) Smooth grid: 47571 G-vectors FFT dimensions: ( 60, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 346, 82) NL pseudopotentials 0.65 Mb ( 173, 248) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2991) G-vector shells 0.02 Mb ( 2872) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.73 Mb ( 346, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.62 Mb ( 248, 2, 82) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 67.99851, renormalised to 68.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 69.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 30.2 secs total energy = -326.19285671 Ry Harris-Foulkes estimate = -328.52454687 Ry estimated scf accuracy < 3.17944424 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-03, avg # of iterations = 3.9 total cpu time spent up to now is 51.2 secs total energy = -326.96386827 Ry Harris-Foulkes estimate = -328.49150820 Ry estimated scf accuracy < 3.12403934 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-03, avg # of iterations = 1.1 total cpu time spent up to now is 62.5 secs total energy = -327.18222474 Ry Harris-Foulkes estimate = -327.29557475 Ry estimated scf accuracy < 0.35812394 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-04, avg # of iterations = 4.3 total cpu time spent up to now is 85.8 secs total energy = -327.64146450 Ry Harris-Foulkes estimate = -327.67088415 Ry estimated scf accuracy < 0.18535349 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-04, avg # of iterations = 1.0 negative rho (up, down): 1.444E-04 0.000E+00 total cpu time spent up to now is 97.0 secs total energy = -327.62118953 Ry Harris-Foulkes estimate = -327.64356743 Ry estimated scf accuracy < 0.12152991 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 1.0 negative rho (up, down): 1.223E-03 0.000E+00 total cpu time spent up to now is 108.2 secs total energy = -327.61402591 Ry Harris-Foulkes estimate = -327.62499962 Ry estimated scf accuracy < 0.06877129 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 1.1 negative rho (up, down): 1.621E-03 0.000E+00 total cpu time spent up to now is 119.4 secs total energy = -327.61670562 Ry Harris-Foulkes estimate = -327.61761068 Ry estimated scf accuracy < 0.03616609 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-05, avg # of iterations = 3.0 negative rho (up, down): 1.617E-03 0.000E+00 total cpu time spent up to now is 132.8 secs total energy = -327.62046597 Ry Harris-Foulkes estimate = -327.62046708 Ry estimated scf accuracy < 0.02063656 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.03E-05, avg # of iterations = 2.7 negative rho (up, down): 1.662E-03 0.000E+00 total cpu time spent up to now is 145.6 secs total energy = -327.62163847 Ry Harris-Foulkes estimate = -327.62173112 Ry estimated scf accuracy < 0.01609239 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-05, avg # of iterations = 1.5 negative rho (up, down): 9.385E-04 0.000E+00 total cpu time spent up to now is 157.2 secs total energy = -327.62109706 Ry Harris-Foulkes estimate = -327.62221954 Ry estimated scf accuracy < 0.01396311 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-05, avg # of iterations = 1.4 negative rho (up, down): 6.634E-03 0.000E+00 total cpu time spent up to now is 168.7 secs total energy = -327.62264186 Ry Harris-Foulkes estimate = -327.62151359 Ry estimated scf accuracy < 0.01121962 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 3.0 negative rho (up, down): 9.054E-03 0.000E+00 total cpu time spent up to now is 182.7 secs total energy = -327.62156157 Ry Harris-Foulkes estimate = -327.62389884 Ry estimated scf accuracy < 0.01055487 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 1.4 total cpu time spent up to now is 194.3 secs total energy = -327.60987543 Ry Harris-Foulkes estimate = -327.62215496 Ry estimated scf accuracy < 0.00488188 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-06, avg # of iterations = 4.8 total cpu time spent up to now is 220.3 secs total energy = -327.62068488 Ry Harris-Foulkes estimate = -327.62067915 Ry estimated scf accuracy < 0.01000584 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-06, avg # of iterations = 2.0 total cpu time spent up to now is 232.7 secs total energy = -327.62114338 Ry Harris-Foulkes estimate = -327.62095403 Ry estimated scf accuracy < 0.01117651 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-06, avg # of iterations = 3.1 total cpu time spent up to now is 249.4 secs total energy = -327.61999216 Ry Harris-Foulkes estimate = -327.62309364 Ry estimated scf accuracy < 0.02105196 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-06, avg # of iterations = 2.0 total cpu time spent up to now is 263.0 secs total energy = -327.61464409 Ry Harris-Foulkes estimate = -327.62079266 Ry estimated scf accuracy < 0.01345187 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-06, avg # of iterations = 3.1 negative rho (up, down): 1.752E-03 0.000E+00 total cpu time spent up to now is 282.7 secs total energy = -327.61560690 Ry Harris-Foulkes estimate = -327.61714028 Ry estimated scf accuracy < 0.00037431 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-07, avg # of iterations = 3.0 negative rho (up, down): 3.553E-03 0.000E+00 total cpu time spent up to now is 303.4 secs total energy = -327.61683338 Ry Harris-Foulkes estimate = -327.61681211 Ry estimated scf accuracy < 0.00007773 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 2.2 negative rho (up, down): 3.697E-03 0.000E+00 total cpu time spent up to now is 319.1 secs total energy = -327.61689069 Ry Harris-Foulkes estimate = -327.61691190 Ry estimated scf accuracy < 0.00011301 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 1.8 negative rho (up, down): 3.574E-03 0.000E+00 total cpu time spent up to now is 331.0 secs total energy = -327.61685786 Ry Harris-Foulkes estimate = -327.61689634 Ry estimated scf accuracy < 0.00004172 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-08, avg # of iterations = 4.0 negative rho (up, down): 3.272E-03 0.000E+00 total cpu time spent up to now is 353.8 secs total energy = -327.61688070 Ry Harris-Foulkes estimate = -327.61692951 Ry estimated scf accuracy < 0.00006808 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-08, avg # of iterations = 3.2 negative rho (up, down): 2.545E-03 0.000E+00 total cpu time spent up to now is 373.7 secs total energy = -327.61686687 Ry Harris-Foulkes estimate = -327.61690309 Ry estimated scf accuracy < 0.00001128 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-08, avg # of iterations = 3.0 negative rho (up, down): 2.413E-03 0.000E+00 total cpu time spent up to now is 392.1 secs total energy = -327.61690325 Ry Harris-Foulkes estimate = -327.61690826 Ry estimated scf accuracy < 0.00001252 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-08, avg # of iterations = 3.0 negative rho (up, down): 2.391E-03 0.000E+00 total cpu time spent up to now is 410.6 secs total energy = -327.61690532 Ry Harris-Foulkes estimate = -327.61692835 Ry estimated scf accuracy < 0.00000442 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-09, avg # of iterations = 3.0 negative rho (up, down): 2.198E-03 0.000E+00 total cpu time spent up to now is 427.9 secs total energy = -327.61681919 Ry Harris-Foulkes estimate = -327.61691335 Ry estimated scf accuracy < 0.00000495 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-09, avg # of iterations = 3.0 negative rho (up, down): 2.021E-03 0.000E+00 total cpu time spent up to now is 448.1 secs total energy = -327.61669628 Ry Harris-Foulkes estimate = -327.61687346 Ry estimated scf accuracy < 0.00000752 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-09, avg # of iterations = 3.7 negative rho (up, down): 1.905E-03 0.000E+00 total cpu time spent up to now is 470.6 secs total energy = -327.61681174 Ry Harris-Foulkes estimate = -327.61683049 Ry estimated scf accuracy < 0.00000293 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-09, avg # of iterations = 3.0 negative rho (up, down): 2.052E-03 0.000E+00 total cpu time spent up to now is 491.1 secs total energy = -327.61683266 Ry Harris-Foulkes estimate = -327.61683381 Ry estimated scf accuracy < 0.00000059 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-10, avg # of iterations = 3.0 negative rho (up, down): 2.202E-03 0.000E+00 total cpu time spent up to now is 510.5 secs total energy = -327.61683824 Ry Harris-Foulkes estimate = -327.61683656 Ry estimated scf accuracy < 0.00000057 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-10, avg # of iterations = 3.0 negative rho (up, down): 2.857E-03 0.000E+00 total cpu time spent up to now is 530.3 secs total energy = -327.61682916 Ry Harris-Foulkes estimate = -327.61684134 Ry estimated scf accuracy < 0.00000040 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-10, avg # of iterations = 4.0 negative rho (up, down): 3.272E-03 0.000E+00 total cpu time spent up to now is 553.6 secs total energy = -327.61684882 Ry Harris-Foulkes estimate = -327.61685101 Ry estimated scf accuracy < 0.00000029 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-10, avg # of iterations = 3.2 negative rho (up, down): 4.468E-03 0.000E+00 total cpu time spent up to now is 574.5 secs total energy = -327.61683572 Ry Harris-Foulkes estimate = -327.61685611 Ry estimated scf accuracy < 0.00000031 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-10, avg # of iterations = 4.0 negative rho (up, down): 6.085E-03 0.000E+00 total cpu time spent up to now is 598.3 secs total energy = -327.61683170 Ry Harris-Foulkes estimate = -327.61686171 Ry estimated scf accuracy < 0.00000015 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-10, avg # of iterations = 4.0 negative rho (up, down): 9.190E-03 0.000E+00 total cpu time spent up to now is 622.7 secs total energy = -327.61680695 Ry Harris-Foulkes estimate = -327.61686607 Ry estimated scf accuracy < 0.00000010 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-10, avg # of iterations = 4.6 negative rho (up, down): 1.133E-02 0.000E+00 total cpu time spent up to now is 647.7 secs total energy = -327.61684628 Ry Harris-Foulkes estimate = -327.61686860 Ry estimated scf accuracy < 0.00000002 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 5.0 negative rho (up, down): 1.277E-02 0.000E+00 total cpu time spent up to now is 673.8 secs total energy = -327.61686459 Ry Harris-Foulkes estimate = -327.61687288 Ry estimated scf accuracy < 0.00000005 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 4.9 negative rho (up, down): 8.821E-03 0.000E+00 total cpu time spent up to now is 699.1 secs total energy = -327.61676686 Ry Harris-Foulkes estimate = -327.61687646 Ry estimated scf accuracy < 0.00000007 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 6.0 negative rho (up, down): 6.635E-03 0.000E+00 total cpu time spent up to now is 728.1 secs total energy = -327.61681782 Ry Harris-Foulkes estimate = -327.61686850 Ry estimated scf accuracy < 0.00000003 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 5.0 negative rho (up, down): 3.713E-03 0.000E+00 total cpu time spent up to now is 755.1 secs total energy = -327.61666840 Ry Harris-Foulkes estimate = -327.61686377 Ry estimated scf accuracy < 0.00000006 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 6.5 negative rho (up, down): 9.384E-03 0.000E+00 total cpu time spent up to now is 785.8 secs total energy = -327.61641375 Ry Harris-Foulkes estimate = -327.61684272 Ry estimated scf accuracy < 0.00000032 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 7.4 negative rho (up, down): 1.029E-02 0.000E+00 total cpu time spent up to now is 820.7 secs total energy = -327.61686492 Ry Harris-Foulkes estimate = -327.61686322 Ry estimated scf accuracy < 0.00000004 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 4.3 negative rho (up, down): 1.275E-02 0.000E+00 total cpu time spent up to now is 845.4 secs total energy = -327.61683909 Ry Harris-Foulkes estimate = -327.61687156 Ry estimated scf accuracy < 0.00000004 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 5.0 negative rho (up, down): 1.054E-02 0.000E+00 total cpu time spent up to now is 872.0 secs total energy = -327.61684417 Ry Harris-Foulkes estimate = -327.61687531 Ry estimated scf accuracy < 0.00000007 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 5.0 negative rho (up, down): 7.309E-03 0.000E+00 total cpu time spent up to now is 898.0 secs total energy = -327.61677942 Ry Harris-Foulkes estimate = -327.61687331 Ry estimated scf accuracy < 0.00000004 Ry iteration # 46 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 6.1 negative rho (up, down): 6.243E-03 0.000E+00 total cpu time spent up to now is 926.7 secs total energy = -327.61685181 Ry Harris-Foulkes estimate = -327.61686469 Ry estimated scf accuracy < 0.00000005 Ry iteration # 47 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 4.9 negative rho (up, down): 6.976E-03 0.000E+00 total cpu time spent up to now is 952.0 secs total energy = -327.61686162 Ry Harris-Foulkes estimate = -327.61686425 Ry estimated scf accuracy < 0.00000007 Ry iteration # 48 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 4.1 negative rho (up, down): 5.793E-03 0.000E+00 total cpu time spent up to now is 976.6 secs total energy = -327.61684645 Ry Harris-Foulkes estimate = -327.61686769 Ry estimated scf accuracy < 0.00000005 Ry iteration # 49 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 5.0 negative rho (up, down): 5.361E-03 0.000E+00 total cpu time spent up to now is 1002.2 secs total energy = -327.61685945 Ry Harris-Foulkes estimate = -327.61686382 Ry estimated scf accuracy < 0.00000008 Ry iteration # 50 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 4.0 negative rho (up, down): 6.197E-03 0.000E+00 total cpu time spent up to now is 1026.2 secs total energy = -327.61685519 Ry Harris-Foulkes estimate = -327.61686247 Ry estimated scf accuracy < 0.00000011 Ry iteration # 51 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 4.5 negative rho (up, down): 7.305E-03 0.000E+00 total cpu time spent up to now is 1051.1 secs total energy = -327.61685417 Ry Harris-Foulkes estimate = -327.61686561 Ry estimated scf accuracy < 0.00000007 Ry iteration # 52 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 4.8 negative rho (up, down): 3.215E-03 0.000E+00 total cpu time spent up to now is 1076.4 secs total energy = -327.61649586 Ry Harris-Foulkes estimate = -327.61686783 Ry estimated scf accuracy < 0.00000004 Ry iteration # 53 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 7.1 negative rho (up, down): 3.950E-03 0.000E+00 total cpu time spent up to now is 1109.3 secs total energy = -327.61683428 Ry Harris-Foulkes estimate = -327.61683580 Ry estimated scf accuracy < 0.00000046 Ry iteration # 54 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 5.0 negative rho (up, down): 1.045E-02 0.000E+00 total cpu time spent up to now is 1135.5 secs total energy = -327.61633753 Ry Harris-Foulkes estimate = -327.61685406 Ry estimated scf accuracy < 0.00000027 Ry iteration # 55 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 7.6 negative rho (up, down): 1.105E-02 0.000E+00 total cpu time spent up to now is 1170.6 secs total energy = -327.61687004 Ry Harris-Foulkes estimate = -327.61685693 Ry estimated scf accuracy < 0.00000004 Ry iteration # 56 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 4.0 negative rho (up, down): 8.665E-03 0.000E+00 total cpu time spent up to now is 1195.0 secs total energy = -327.61682806 Ry Harris-Foulkes estimate = -327.61687233 Ry estimated scf accuracy < 0.00000005 Ry iteration # 57 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 5.1 negative rho (up, down): 6.253E-03 0.000E+00 total cpu time spent up to now is 1222.2 secs total energy = -327.61680597 Ry Harris-Foulkes estimate = -327.61687012 Ry estimated scf accuracy < 0.00000004 Ry iteration # 58 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 5.5 negative rho (up, down): 4.991E-03 0.000E+00 total cpu time spent up to now is 1250.3 secs total energy = -327.61683354 Ry Harris-Foulkes estimate = -327.61686308 Ry estimated scf accuracy < 0.00000007 Ry iteration # 59 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 5.0 negative rho (up, down): 5.556E-03 0.000E+00 total cpu time spent up to now is 1276.9 secs total energy = -327.61685795 Ry Harris-Foulkes estimate = -327.61685897 Ry estimated scf accuracy < 0.00000014 Ry iteration # 60 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 4.0 negative rho (up, down): 4.865E-03 0.000E+00 total cpu time spent up to now is 1301.9 secs total energy = -327.61685072 Ry Harris-Foulkes estimate = -327.61686362 Ry estimated scf accuracy < 0.00000010 Ry iteration # 61 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 4.4 negative rho (up, down): 4.352E-03 0.000E+00 total cpu time spent up to now is 1327.3 secs total energy = -327.61685013 Ry Harris-Foulkes estimate = -327.61686007 Ry estimated scf accuracy < 0.00000016 Ry iteration # 62 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 4.0 negative rho (up, down): 1.241E-02 0.000E+00 total cpu time spent up to now is 1352.3 secs total energy = -327.61622081 Ry Harris-Foulkes estimate = -327.61685670 Ry estimated scf accuracy < 0.00000021 Ry iteration # 63 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 7.7 negative rho (up, down): 1.499E-02 0.000E+00 total cpu time spent up to now is 1388.4 secs total energy = -327.61684350 Ry Harris-Foulkes estimate = -327.61685760 Ry estimated scf accuracy < 0.00000008 Ry iteration # 64 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 5.0 negative rho (up, down): 3.471E-03 0.000E+00 total cpu time spent up to now is 1414.8 secs total energy = -327.61547748 Ry Harris-Foulkes estimate = -327.61687727 Ry estimated scf accuracy < 0.00000019 Ry iteration # 65 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 8.0 negative rho (up, down): 6.174E-03 0.000E+00 total cpu time spent up to now is 1454.3 secs total energy = -327.61669983 Ry Harris-Foulkes estimate = -327.61681250 Ry estimated scf accuracy < 0.00000039 Ry iteration # 66 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 6.3 negative rho (up, down): 4.333E-03 0.000E+00 total cpu time spent up to now is 1484.3 secs total energy = -327.61678877 Ry Harris-Foulkes estimate = -327.61686542 Ry estimated scf accuracy < 0.00000007 Ry iteration # 67 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 5.2 negative rho (up, down): 4.707E-03 0.000E+00 total cpu time spent up to now is 1511.7 secs total energy = -327.61685636 Ry Harris-Foulkes estimate = -327.61685502 Ry estimated scf accuracy < 0.00000022 Ry iteration # 68 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 4.0 negative rho (up, down): 3.812E-03 0.000E+00 total cpu time spent up to now is 1535.7 secs total energy = -327.61682843 Ry Harris-Foulkes estimate = -327.61685943 Ry estimated scf accuracy < 0.00000019 Ry iteration # 69 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 5.0 negative rho (up, down): 6.098E-03 0.000E+00 total cpu time spent up to now is 1561.5 secs total energy = -327.61674767 Ry Harris-Foulkes estimate = -327.61685157 Ry estimated scf accuracy < 0.00000033 Ry iteration # 70 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 6.0 negative rho (up, down): 5.298E-03 0.000E+00 total cpu time spent up to now is 1590.7 secs total energy = -327.61685284 Ry Harris-Foulkes estimate = -327.61686284 Ry estimated scf accuracy < 0.00000009 Ry iteration # 71 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 4.3 negative rho (up, down): 5.611E-03 0.000E+00 total cpu time spent up to now is 1615.5 secs total energy = -327.61686205 Ry Harris-Foulkes estimate = -327.61686250 Ry estimated scf accuracy < 0.00000013 Ry iteration # 72 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 4.0 negative rho (up, down): 7.413E-03 0.000E+00 total cpu time spent up to now is 1638.8 secs total energy = -327.61682834 Ry Harris-Foulkes estimate = -327.61686377 Ry estimated scf accuracy < 0.00000011 Ry iteration # 73 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 5.0 negative rho (up, down): 8.733E-03 0.000E+00 total cpu time spent up to now is 1665.4 secs total energy = -327.61685470 Ry Harris-Foulkes estimate = -327.61686726 Ry estimated scf accuracy < 0.00000005 Ry iteration # 74 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 5.0 negative rho (up, down): 7.064E-03 0.000E+00 total cpu time spent up to now is 1691.0 secs total energy = -327.61684174 Ry Harris-Foulkes estimate = -327.61686982 Ry estimated scf accuracy < 0.00000004 Ry iteration # 75 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 5.0 negative rho (up, down): 7.553E-03 0.000E+00 total cpu time spent up to now is 1717.4 secs total energy = -327.61686635 Ry Harris-Foulkes estimate = -327.61686739 Ry estimated scf accuracy < 0.00000007 Ry iteration # 76 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 4.0 negative rho (up, down): 7.599E-03 0.000E+00 total cpu time spent up to now is 1741.5 secs total energy = -327.61686888 Ry Harris-Foulkes estimate = -327.61686882 Ry estimated scf accuracy < 0.00000005 Ry iteration # 77 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 3.0 negative rho (up, down): 1.278E-02 0.000E+00 total cpu time spent up to now is 1759.0 secs total energy = -327.61667719 Ry Harris-Foulkes estimate = -327.61686892 Ry estimated scf accuracy < 0.00000005 Ry iteration # 78 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 6.6 negative rho (up, down): 2.225E-02 0.000E+00 total cpu time spent up to now is 1790.3 secs total energy = -327.61654044 Ry Harris-Foulkes estimate = -327.61687110 Ry estimated scf accuracy < 0.00000007 Ry iteration # 79 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 7.3 negative rho (up, down): 1.888E-02 0.000E+00 total cpu time spent up to now is 1824.4 secs total energy = -327.61685685 Ry Harris-Foulkes estimate = -327.61689787 Ry estimated scf accuracy < 0.00000123 Ry iteration # 80 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 5.4 negative rho (up, down): 1.511E-02 0.000E+00 total cpu time spent up to now is 1851.6 secs total energy = -327.61682303 Ry Harris-Foulkes estimate = -327.61689622 Ry estimated scf accuracy < 0.00000052 Ry iteration # 81 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 6.0 negative rho (up, down): 1.276E-02 0.000E+00 total cpu time spent up to now is 1879.9 secs total energy = -327.61684800 Ry Harris-Foulkes estimate = -327.61688050 Ry estimated scf accuracy < 0.00000016 Ry iteration # 82 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 5.0 negative rho (up, down): 1.089E-02 0.000E+00 total cpu time spent up to now is 1906.3 secs total energy = -327.61685190 Ry Harris-Foulkes estimate = -327.61687522 Ry estimated scf accuracy < 0.00000007 Ry iteration # 83 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 5.0 negative rho (up, down): 7.963E-03 0.000E+00 total cpu time spent up to now is 1932.3 secs total energy = -327.61679996 Ry Harris-Foulkes estimate = -327.61687245 Ry estimated scf accuracy < 0.00000004 Ry iteration # 84 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 5.7 negative rho (up, down): 2.263E-03 0.000E+00 total cpu time spent up to now is 1960.4 secs total energy = -327.61539091 Ry Harris-Foulkes estimate = -327.61686589 Ry estimated scf accuracy < 0.00000003 Ry iteration # 85 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 8.0 negative rho (up, down): 6.358E-03 0.000E+00 total cpu time spent up to now is 2000.0 secs total energy = -327.61588034 Ry Harris-Foulkes estimate = -327.61674582 Ry estimated scf accuracy < 0.00000203 Ry iteration # 86 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 7.9 negative rho (up, down): 1.111E-02 0.000E+00 total cpu time spent up to now is 2038.9 secs total energy = -327.61667178 Ry Harris-Foulkes estimate = -327.61685466 Ry estimated scf accuracy < 0.00000007 Ry iteration # 87 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 6.4 negative rho (up, down): 1.347E-02 0.000E+00 total cpu time spent up to now is 2069.3 secs total energy = -327.61684341 Ry Harris-Foulkes estimate = -327.61686215 Ry estimated scf accuracy < 0.00000005 Ry iteration # 88 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 5.0 negative rho (up, down): 1.324E-02 0.000E+00 total cpu time spent up to now is 2095.8 secs total energy = -327.61687790 Ry Harris-Foulkes estimate = -327.61687478 Ry estimated scf accuracy < 0.00000010 Ry iteration # 89 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 3.8 negative rho (up, down): 1.177E-02 0.000E+00 total cpu time spent up to now is 2117.7 secs total energy = -327.61686317 Ry Harris-Foulkes estimate = -327.61687820 Ry estimated scf accuracy < 0.00000009 Ry iteration # 90 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 4.7 negative rho (up, down): 1.235E-02 0.000E+00 total cpu time spent up to now is 2142.9 secs total energy = -327.61687481 Ry Harris-Foulkes estimate = -327.61687531 Ry estimated scf accuracy < 0.00000006 Ry iteration # 91 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 4.0 negative rho (up, down): 1.150E-02 0.000E+00 total cpu time spent up to now is 2166.7 secs total energy = -327.61687079 Ry Harris-Foulkes estimate = -327.61687666 Ry estimated scf accuracy < 0.00000007 Ry iteration # 92 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 4.0 negative rho (up, down): 1.122E-02 0.000E+00 total cpu time spent up to now is 2191.3 secs total energy = -327.61687415 Ry Harris-Foulkes estimate = -327.61687500 Ry estimated scf accuracy < 0.00000006 Ry iteration # 93 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 4.0 negative rho (up, down): 1.122E-02 0.000E+00 total cpu time spent up to now is 2214.3 secs total energy = -327.61687471 Ry Harris-Foulkes estimate = -327.61687463 Ry estimated scf accuracy < 0.00000005 Ry iteration # 94 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 1.0 negative rho (up, down): 9.191E-03 0.000E+00 total cpu time spent up to now is 2225.9 secs total energy = -327.61684162 Ry Harris-Foulkes estimate = -327.61687471 Ry estimated scf accuracy < 0.00000005 Ry iteration # 95 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 5.0 negative rho (up, down): 5.922E-03 0.000E+00 total cpu time spent up to now is 2252.6 secs total energy = -327.61675589 Ry Harris-Foulkes estimate = -327.61687044 Ry estimated scf accuracy < 0.00000004 Ry iteration # 96 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 6.1 negative rho (up, down): 4.572E-03 0.000E+00 total cpu time spent up to now is 2282.2 secs total energy = -327.61682106 Ry Harris-Foulkes estimate = -327.61685988 Ry estimated scf accuracy < 0.00000008 Ry iteration # 97 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 5.0 negative rho (up, down): 8.796E-03 0.000E+00 total cpu time spent up to now is 2308.7 secs total energy = -327.61664420 Ry Harris-Foulkes estimate = -327.61685550 Ry estimated scf accuracy < 0.00000017 Ry iteration # 98 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 6.8 negative rho (up, down): 1.190E-02 0.000E+00 total cpu time spent up to now is 2340.6 secs total energy = -327.61680459 Ry Harris-Foulkes estimate = -327.61686634 Ry estimated scf accuracy < 0.00000003 Ry iteration # 99 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 5.8 negative rho (up, down): 1.308E-02 0.000E+00 total cpu time spent up to now is 2368.7 secs total energy = -327.61686940 Ry Harris-Foulkes estimate = -327.61687143 Ry estimated scf accuracy < 0.00000006 Ry iteration #100 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-11, avg # of iterations = 4.6 negative rho (up, down): 1.330E-02 0.000E+00 total cpu time spent up to now is 2393.7 secs total energy = -327.61687815 Ry Harris-Foulkes estimate = -327.61687691 Ry estimated scf accuracy < 0.00000008 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file SbPO4.save init_run : 5.42s CPU 5.56s WALL ( 1 calls) electrons : 2350.34s CPU 2383.74s WALL ( 1 calls) Called by init_run: wfcinit : 4.56s CPU 4.63s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 2127.83s CPU 2159.04s WALL ( 100 calls) sum_band : 208.43s CPU 210.37s WALL ( 100 calls) v_of_rho : 0.60s CPU 0.57s WALL ( 101 calls) v_h : 0.06s CPU 0.04s WALL ( 101 calls) v_xc : 0.54s CPU 0.53s WALL ( 101 calls) newd : 12.76s CPU 12.78s WALL ( 101 calls) mix_rho : 0.51s CPU 0.53s WALL ( 100 calls) Called by c_bands: init_us_2 : 5.12s CPU 5.34s WALL ( 12462 calls) cegterg : 2069.34s CPU 2091.16s WALL ( 6200 calls) Called by sum_band: sum_band:bec : 34.69s CPU 34.13s WALL ( 6200 calls) addusdens : 11.15s CPU 11.16s WALL ( 100 calls) Called by *egterg: h_psi : 1248.24s CPU 1264.47s WALL ( 33422 calls) s_psi : 111.58s CPU 111.28s WALL ( 33422 calls) g_psi : 3.51s CPU 3.46s WALL ( 27160 calls) cdiaghg : 439.54s CPU 444.40s WALL ( 33360 calls) cegterg:over : 100.02s CPU 100.42s WALL ( 27160 calls) cegterg:upda : 72.72s CPU 73.00s WALL ( 27160 calls) cegterg:last : 49.28s CPU 49.60s WALL ( 10057 calls) cdiaghg:chol : 26.14s CPU 26.51s WALL ( 33360 calls) cdiaghg:inve : 18.48s CPU 18.85s WALL ( 33360 calls) cdiaghg:para : 33.56s CPU 33.92s WALL ( 66720 calls) Called by h_psi: h_psi:vloc : 1021.06s CPU 1035.95s WALL ( 33422 calls) h_psi:vnl : 223.17s CPU 224.27s WALL ( 33422 calls) add_vuspsi : 115.44s CPU 116.51s WALL ( 33422 calls) General routines calbec : 133.44s CPU 133.87s WALL ( 39622 calls) fft : 1.24s CPU 1.19s WALL ( 3123 calls) ffts : 0.19s CPU 0.19s WALL ( 804 calls) fftw : 1070.22s CPU 1085.75s WALL ( 9451692 calls) interpolate : 0.48s CPU 0.52s WALL ( 804 calls) davcio : 0.01s CPU 0.11s WALL ( 80 calls) Parallel routines fft_scatter : 362.26s CPU 368.47s WALL ( 9455619 calls) PWSCF : 39m17.82s CPU 39m54.71s WALL This run was terminated on: 21:38:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=