Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:44:50 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 20 5 2092 972 143 Max 35 21 6 2097 999 154 Sum 2471 1499 421 150761 70965 10825 bravais-lattice index = 14 lattice parameter (alat) = 7.9009 a.u. unit-cell volume = 1286.4660 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 156.00 number of Kohn-Sham states= 188 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 7.900944 celldm(2)= 1.371921 celldm(3)= 1.901220 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 1.371921 0.000000 ) a(3) = ( 0.000000 0.000000 1.901220 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.728905 -0.000000 ) b(3) = ( 0.000000 0.000000 0.525978 ) PseudoPot. # 1 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. # 2 for Rh read from file: /users/gautes/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 Sb 5.00 121.76000 Sb( 1.00) Rh 17.00 102.90550 Rh( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6859603 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9506099 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6859603 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9506099 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6859603 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9506099 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6859603 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9506099 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1753260), wk = 0.0277778 k( 3) = ( 0.0000000 0.1822263 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.1822263 0.1753260), wk = 0.0555556 k( 5) = ( 0.0000000 -0.3644526 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.3644526 0.1753260), wk = 0.0277778 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.1753260), wk = 0.0555556 k( 9) = ( 0.1666667 0.1822263 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1822263 0.1753260), wk = 0.1111111 k( 11) = ( 0.1666667 -0.3644526 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.3644526 0.1753260), wk = 0.0555556 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 -0.0000000 0.1753260), wk = 0.0555556 k( 15) = ( 0.3333333 0.1822263 -0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.1822263 0.1753260), wk = 0.1111111 k( 17) = ( 0.3333333 -0.3644526 0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.3644526 0.1753260), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.1753260), wk = 0.0277778 k( 21) = ( -0.5000000 0.1822263 0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.1822263 0.1753260), wk = 0.0555556 k( 23) = ( -0.5000000 -0.3644526 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.3644526 0.1753260), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 7) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2500000 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0555556 k( 15) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0277778 k( 21) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0555556 k( 23) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 Dense grid: 150761 G-vectors FFT dimensions: ( 48, 72, 96) Smooth grid: 70965 G-vectors FFT dimensions: ( 40, 54, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.80 Mb ( 278, 188) NL pseudopotentials 0.87 Mb ( 139, 408) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2097) G-vector shells 0.01 Mb ( 1066) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.19 Mb ( 278, 752) Each subspace H/S matrix 0.24 Mb ( 125, 125) Each matrix 2.34 Mb ( 408, 2, 188) Arrays for rho mixing 0.84 Mb ( 6912, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 155.99372, renormalised to 156.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 11.8 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 36.0 secs total energy = -1890.79663951 Ry Harris-Foulkes estimate = -1892.13950762 Ry estimated scf accuracy < 1.66593594 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 3.2 total cpu time spent up to now is 61.3 secs total energy = -1890.86427623 Ry Harris-Foulkes estimate = -1892.81768074 Ry estimated scf accuracy < 4.83203494 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 2.0 total cpu time spent up to now is 81.9 secs total energy = -1891.72069448 Ry Harris-Foulkes estimate = -1891.72452087 Ry estimated scf accuracy < 0.00782352 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-06, avg # of iterations = 5.4 total cpu time spent up to now is 116.9 secs total energy = -1891.72441822 Ry Harris-Foulkes estimate = -1891.72610429 Ry estimated scf accuracy < 0.00312768 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-06, avg # of iterations = 2.6 total cpu time spent up to now is 139.0 secs total energy = -1891.72459022 Ry Harris-Foulkes estimate = -1891.72558652 Ry estimated scf accuracy < 0.00324328 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-06, avg # of iterations = 2.0 total cpu time spent up to now is 157.4 secs total energy = -1891.72508093 Ry Harris-Foulkes estimate = -1891.72543648 Ry estimated scf accuracy < 0.00176147 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 1.0 total cpu time spent up to now is 173.9 secs total energy = -1891.72526422 Ry Harris-Foulkes estimate = -1891.72525472 Ry estimated scf accuracy < 0.00000701 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-09, avg # of iterations = 3.0 total cpu time spent up to now is 201.4 secs total energy = -1891.72528408 Ry Harris-Foulkes estimate = -1891.72527584 Ry estimated scf accuracy < 0.00000354 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-09, avg # of iterations = 2.0 total cpu time spent up to now is 221.9 secs total energy = -1891.72529473 Ry Harris-Foulkes estimate = -1891.72528717 Ry estimated scf accuracy < 0.00000261 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-09, avg # of iterations = 2.0 total cpu time spent up to now is 242.8 secs total energy = -1891.72523479 Ry Harris-Foulkes estimate = -1891.72529675 Ry estimated scf accuracy < 0.00000263 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-09, avg # of iterations = 3.0 total cpu time spent up to now is 268.6 secs total energy = -1891.72485336 Ry Harris-Foulkes estimate = -1891.72526206 Ry estimated scf accuracy < 0.00000246 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 3.0 total cpu time spent up to now is 297.7 secs total energy = -1891.72509885 Ry Harris-Foulkes estimate = -1891.72515840 Ry estimated scf accuracy < 0.00000209 Ry iteration # 13 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 3.0 total cpu time spent up to now is 325.6 secs total energy = -1891.72512712 Ry Harris-Foulkes estimate = -1891.72513268 Ry estimated scf accuracy < 0.00000188 Ry iteration # 14 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.0 total cpu time spent up to now is 349.8 secs total energy = -1891.72502465 Ry Harris-Foulkes estimate = -1891.72513758 Ry estimated scf accuracy < 0.00000169 Ry iteration # 15 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 3.0 total cpu time spent up to now is 378.5 secs total energy = -1891.72466481 Ry Harris-Foulkes estimate = -1891.72519145 Ry estimated scf accuracy < 0.00000116 Ry iteration # 16 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-10, avg # of iterations = 4.2 negative rho (up, down): 1.026E-04 0.000E+00 total cpu time spent up to now is 414.0 secs total energy = -1891.72519872 Ry Harris-Foulkes estimate = -1891.72527285 Ry estimated scf accuracy < 0.00000158 Ry iteration # 17 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-10, avg # of iterations = 3.7 total cpu time spent up to now is 444.7 secs total energy = -1891.72489683 Ry Harris-Foulkes estimate = -1891.72531391 Ry estimated scf accuracy < 0.00000149 Ry iteration # 18 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-10, avg # of iterations = 4.0 total cpu time spent up to now is 479.2 secs total energy = -1891.72449610 Ry Harris-Foulkes estimate = -1891.72524829 Ry estimated scf accuracy < 0.00000248 Ry iteration # 19 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-10, avg # of iterations = 4.0 total cpu time spent up to now is 515.4 secs total energy = -1891.72502922 Ry Harris-Foulkes estimate = -1891.72514614 Ry estimated scf accuracy < 0.00000268 Ry iteration # 20 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-10, avg # of iterations = 3.2 total cpu time spent up to now is 544.8 secs total energy = -1891.72509815 Ry Harris-Foulkes estimate = -1891.72510507 Ry estimated scf accuracy < 0.00000298 Ry iteration # 21 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-10, avg # of iterations = 3.0 total cpu time spent up to now is 571.5 secs total energy = -1891.72503966 Ry Harris-Foulkes estimate = -1891.72511667 Ry estimated scf accuracy < 0.00000380 Ry iteration # 22 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-10, avg # of iterations = 3.1 total cpu time spent up to now is 599.7 secs total energy = -1891.72502842 Ry Harris-Foulkes estimate = -1891.72510031 Ry estimated scf accuracy < 0.00000484 Ry iteration # 23 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-10, avg # of iterations = 3.4 negative rho (up, down): 1.326E-02 0.000E+00 total cpu time spent up to now is 629.6 secs total energy = -1891.72087504 Ry Harris-Foulkes estimate = -1891.72511245 Ry estimated scf accuracy < 0.00000316 Ry iteration # 24 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-10, avg # of iterations = 5.0 negative rho (up, down): 1.069E-02 0.000E+00 total cpu time spent up to now is 666.6 secs total energy = -1891.72327855 Ry Harris-Foulkes estimate = -1891.72528587 Ry estimated scf accuracy < 0.00001036 Ry iteration # 25 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-10, avg # of iterations = 4.8 negative rho (up, down): 9.550E-03 0.000E+00 total cpu time spent up to now is 703.1 secs total energy = -1891.72471907 Ry Harris-Foulkes estimate = -1891.72530702 Ry estimated scf accuracy < 0.00000382 Ry iteration # 26 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-10, avg # of iterations = 4.0 negative rho (up, down): 2.554E-03 0.000E+00 total cpu time spent up to now is 738.6 secs total energy = -1891.72030984 Ry Harris-Foulkes estimate = -1891.72535252 Ry estimated scf accuracy < 0.00000304 Ry iteration # 27 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-10, avg # of iterations = 5.0 negative rho (up, down): 1.279E-04 0.000E+00 total cpu time spent up to now is 775.6 secs total energy = -1891.72409750 Ry Harris-Foulkes estimate = -1891.72513640 Ry estimated scf accuracy < 0.00000112 Ry iteration # 28 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-10, avg # of iterations = 4.0 negative rho (up, down): 8.496E-03 0.000E+00 total cpu time spent up to now is 811.5 secs total energy = -1891.72255603 Ry Harris-Foulkes estimate = -1891.72503907 Ry estimated scf accuracy < 0.00000181 Ry iteration # 29 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-10, avg # of iterations = 4.2 negative rho (up, down): 6.487E-03 0.000E+00 total cpu time spent up to now is 847.8 secs total energy = -1891.72454608 Ry Harris-Foulkes estimate = -1891.72485150 Ry estimated scf accuracy < 0.00000907 Ry iteration # 30 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-10, avg # of iterations = 4.0 negative rho (up, down): 2.370E-03 0.000E+00 total cpu time spent up to now is 882.7 secs total energy = -1891.72312877 Ry Harris-Foulkes estimate = -1891.72479306 Ry estimated scf accuracy < 0.00000639 Ry iteration # 31 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-10, avg # of iterations = 4.1 negative rho (up, down): 9.963E-03 0.000E+00 total cpu time spent up to now is 918.3 secs total energy = -1891.72426013 Ry Harris-Foulkes estimate = -1891.72499958 Ry estimated scf accuracy < 0.00000237 Ry iteration # 32 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-10, avg # of iterations = 4.0 negative rho (up, down): 8.319E-03 0.000E+00 total cpu time spent up to now is 954.9 secs total energy = -1891.72493101 Ry Harris-Foulkes estimate = -1891.72496067 Ry estimated scf accuracy < 0.00000976 Ry iteration # 33 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-10, avg # of iterations = 3.0 negative rho (up, down): 8.667E-03 0.000E+00 total cpu time spent up to now is 982.2 secs total energy = -1891.72494544 Ry Harris-Foulkes estimate = -1891.72494793 Ry estimated scf accuracy < 0.00000643 Ry iteration # 34 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-10, avg # of iterations = 2.6 negative rho (up, down): 1.141E-02 0.000E+00 total cpu time spent up to now is 1004.1 secs total energy = -1891.72417837 Ry Harris-Foulkes estimate = -1891.72494661 Ry estimated scf accuracy < 0.00000700 Ry iteration # 35 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-10, avg # of iterations = 4.0 negative rho (up, down): 1.227E-02 0.000E+00 total cpu time spent up to now is 1039.2 secs total energy = -1891.72085392 Ry Harris-Foulkes estimate = -1891.72513595 Ry estimated scf accuracy < 0.00001620 Ry iteration # 36 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-10, avg # of iterations = 5.0 negative rho (up, down): 1.581E-01 0.000E+00 total cpu time spent up to now is 1077.2 secs total energy = -1891.65981122 Ry Harris-Foulkes estimate = -1891.72528244 Ry estimated scf accuracy < 0.00000808 Ry iteration # 37 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-10, avg # of iterations = 8.2 negative rho (up, down): 5.416E-05 0.000E+00 total cpu time spent up to now is 1130.2 secs total energy = -1891.63563499 Ry Harris-Foulkes estimate = -1891.73504870 Ry estimated scf accuracy < 0.00464059 Ry iteration # 38 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-10, avg # of iterations = 8.5 negative rho (up, down): 3.689E-05 0.000E+00 total cpu time spent up to now is 1182.6 secs total energy = -1891.72505001 Ry Harris-Foulkes estimate = -1891.72495921 Ry estimated scf accuracy < 0.00000082 Ry iteration # 39 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-10, avg # of iterations = 3.0 negative rho (up, down): 7.292E-05 0.000E+00 total cpu time spent up to now is 1210.0 secs total energy = -1891.72493560 Ry Harris-Foulkes estimate = -1891.72507089 Ry estimated scf accuracy < 0.00000080 Ry iteration # 40 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-10, avg # of iterations = 4.0 negative rho (up, down): 2.367E-05 0.000E+00 total cpu time spent up to now is 1244.3 secs total energy = -1891.72510199 Ry Harris-Foulkes estimate = -1891.72512537 Ry estimated scf accuracy < 0.00000062 Ry iteration # 41 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 3.0 negative rho (up, down): 1.572E-05 0.000E+00 total cpu time spent up to now is 1271.8 secs total energy = -1891.72510935 Ry Harris-Foulkes estimate = -1891.72511694 Ry estimated scf accuracy < 0.00000076 Ry iteration # 42 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 3.0 negative rho (up, down): 1.506E-07 0.000E+00 total cpu time spent up to now is 1296.3 secs total energy = -1891.72507345 Ry Harris-Foulkes estimate = -1891.72511230 Ry estimated scf accuracy < 0.00000077 Ry iteration # 43 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 3.0 negative rho (up, down): 3.748E-07 0.000E+00 total cpu time spent up to now is 1323.8 secs total energy = -1891.72509426 Ry Harris-Foulkes estimate = -1891.72509583 Ry estimated scf accuracy < 0.00000084 Ry iteration # 44 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1344.1 secs total energy = -1891.72509156 Ry Harris-Foulkes estimate = -1891.72509444 Ry estimated scf accuracy < 0.00000085 Ry iteration # 45 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1364.9 secs total energy = -1891.72508700 Ry Harris-Foulkes estimate = -1891.72509217 Ry estimated scf accuracy < 0.00000088 Ry iteration # 46 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 2.9 negative rho (up, down): 9.778E-03 0.000E+00 total cpu time spent up to now is 1387.2 secs total energy = -1891.72219611 Ry Harris-Foulkes estimate = -1891.72508827 Ry estimated scf accuracy < 0.00000091 Ry iteration # 47 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 5.0 negative rho (up, down): 1.935E-02 0.000E+00 total cpu time spent up to now is 1424.1 secs total energy = -1891.72475217 Ry Harris-Foulkes estimate = -1891.72527146 Ry estimated scf accuracy < 0.00000441 Ry iteration # 48 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.3 negative rho (up, down): 8.209E-03 0.000E+00 total cpu time spent up to now is 1459.7 secs total energy = -1891.72443682 Ry Harris-Foulkes estimate = -1891.72544724 Ry estimated scf accuracy < 0.00001529 Ry iteration # 49 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.3 negative rho (up, down): 1.535E-03 0.000E+00 total cpu time spent up to now is 1495.0 secs total energy = -1891.72418414 Ry Harris-Foulkes estimate = -1891.72525898 Ry estimated scf accuracy < 0.00000348 Ry iteration # 50 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.1 negative rho (up, down): 2.704E-03 0.000E+00 total cpu time spent up to now is 1530.6 secs total energy = -1891.72511662 Ry Harris-Foulkes estimate = -1891.72514736 Ry estimated scf accuracy < 0.00000078 Ry iteration # 51 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 3.9 negative rho (up, down): 1.112E-03 0.000E+00 total cpu time spent up to now is 1562.1 secs total energy = -1891.72449005 Ry Harris-Foulkes estimate = -1891.72517427 Ry estimated scf accuracy < 0.00000102 Ry iteration # 52 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.0 negative rho (up, down): 1.892E-03 0.000E+00 total cpu time spent up to now is 1596.8 secs total energy = -1891.72479948 Ry Harris-Foulkes estimate = -1891.72509849 Ry estimated scf accuracy < 0.00000107 Ry iteration # 53 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.0 negative rho (up, down): 1.065E-02 0.000E+00 total cpu time spent up to now is 1633.7 secs total energy = -1891.72367872 Ry Harris-Foulkes estimate = -1891.72515682 Ry estimated scf accuracy < 0.00000085 Ry iteration # 54 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.8 negative rho (up, down): 1.834E-02 0.000E+00 total cpu time spent up to now is 1670.4 secs total energy = -1891.72509893 Ry Harris-Foulkes estimate = -1891.72530322 Ry estimated scf accuracy < 0.00000513 Ry iteration # 55 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.1 negative rho (up, down): 1.028E-02 0.000E+00 total cpu time spent up to now is 1707.4 secs total energy = -1891.72497107 Ry Harris-Foulkes estimate = -1891.72543796 Ry estimated scf accuracy < 0.00001343 Ry iteration # 56 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.0 negative rho (up, down): 1.675E-03 0.000E+00 total cpu time spent up to now is 1744.1 secs total energy = -1891.72356416 Ry Harris-Foulkes estimate = -1891.72530435 Ry estimated scf accuracy < 0.00000493 Ry iteration # 57 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.8 negative rho (up, down): 1.387E-03 0.000E+00 total cpu time spent up to now is 1780.8 secs total energy = -1891.72510872 Ry Harris-Foulkes estimate = -1891.72515388 Ry estimated scf accuracy < 0.00000081 Ry iteration # 58 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 3.8 negative rho (up, down): 1.132E-03 0.000E+00 total cpu time spent up to now is 1811.3 secs total energy = -1891.72509190 Ry Harris-Foulkes estimate = -1891.72514197 Ry estimated scf accuracy < 0.00000080 Ry iteration # 59 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 3.6 negative rho (up, down): 2.438E-03 0.000E+00 total cpu time spent up to now is 1842.1 secs total energy = -1891.72487120 Ry Harris-Foulkes estimate = -1891.72512573 Ry estimated scf accuracy < 0.00000084 Ry iteration # 60 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.0 negative rho (up, down): 1.060E-02 0.000E+00 total cpu time spent up to now is 1878.3 secs total energy = -1891.72411285 Ry Harris-Foulkes estimate = -1891.72517537 Ry estimated scf accuracy < 0.00000088 Ry iteration # 61 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.5 negative rho (up, down): 1.092E-02 0.000E+00 total cpu time spent up to now is 1914.5 secs total energy = -1891.72531472 Ry Harris-Foulkes estimate = -1891.72530693 Ry estimated scf accuracy < 0.00000510 Ry iteration # 62 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 2.9 negative rho (up, down): 1.250E-02 0.000E+00 total cpu time spent up to now is 1937.2 secs total energy = -1891.72532551 Ry Harris-Foulkes estimate = -1891.72531552 Ry estimated scf accuracy < 0.00000548 Ry iteration # 63 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 3.1 negative rho (up, down): 1.078E-02 0.000E+00 total cpu time spent up to now is 1965.1 secs total energy = -1891.72529545 Ry Harris-Foulkes estimate = -1891.72534179 Ry estimated scf accuracy < 0.00000699 Ry iteration # 64 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 3.1 negative rho (up, down): 2.404E-02 0.000E+00 total cpu time spent up to now is 1993.2 secs total energy = -1891.72486328 Ry Harris-Foulkes estimate = -1891.72531377 Ry estimated scf accuracy < 0.00000536 Ry iteration # 65 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.1 negative rho (up, down): 3.163E-03 0.000E+00 total cpu time spent up to now is 2030.1 secs total energy = -1891.72177932 Ry Harris-Foulkes estimate = -1891.72554995 Ry estimated scf accuracy < 0.00002291 Ry iteration # 66 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 5.0 negative rho (up, down): 1.397E-03 0.000E+00 total cpu time spent up to now is 2068.1 secs total energy = -1891.72473043 Ry Harris-Foulkes estimate = -1891.72518252 Ry estimated scf accuracy < 0.00000118 Ry iteration # 67 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.0 negative rho (up, down): 1.324E-03 0.000E+00 total cpu time spent up to now is 2105.0 secs total energy = -1891.72512889 Ry Harris-Foulkes estimate = -1891.72513019 Ry estimated scf accuracy < 0.00000099 Ry iteration # 68 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 3.0 negative rho (up, down): 1.889E-03 0.000E+00 total cpu time spent up to now is 2128.3 secs total energy = -1891.72502349 Ry Harris-Foulkes estimate = -1891.72512994 Ry estimated scf accuracy < 0.00000095 Ry iteration # 69 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.0 negative rho (up, down): 6.148E-03 0.000E+00 total cpu time spent up to now is 2162.5 secs total energy = -1891.72453534 Ry Harris-Foulkes estimate = -1891.72516271 Ry estimated scf accuracy < 0.00000083 Ry iteration # 70 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.1 negative rho (up, down): 6.148E-03 0.000E+00 total cpu time spent up to now is 2197.6 secs total energy = -1891.72524333 Ry Harris-Foulkes estimate = -1891.72524160 Ry estimated scf accuracy < 0.00000195 Ry iteration # 71 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 1.1 negative rho (up, down): 5.594E-03 0.000E+00 total cpu time spent up to now is 2214.5 secs total energy = -1891.72522748 Ry Harris-Foulkes estimate = -1891.72524334 Ry estimated scf accuracy < 0.00000199 Ry iteration # 72 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 3.0 negative rho (up, down): 4.327E-03 0.000E+00 total cpu time spent up to now is 2241.2 secs total energy = -1891.72516536 Ry Harris-Foulkes estimate = -1891.72523416 Ry estimated scf accuracy < 0.00000176 Ry iteration # 73 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.0 negative rho (up, down): 3.533E-03 0.000E+00 total cpu time spent up to now is 2273.1 secs total energy = -1891.72516859 Ry Harris-Foulkes estimate = -1891.72521191 Ry estimated scf accuracy < 0.00000134 Ry iteration # 74 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 3.6 negative rho (up, down): 5.115E-03 0.000E+00 total cpu time spent up to now is 2303.1 secs total energy = -1891.72519036 Ry Harris-Foulkes estimate = -1891.72519696 Ry estimated scf accuracy < 0.00000118 Ry iteration # 75 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 3.0 negative rho (up, down): 6.555E-03 0.000E+00 total cpu time spent up to now is 2331.4 secs total energy = -1891.72514952 Ry Harris-Foulkes estimate = -1891.72521414 Ry estimated scf accuracy < 0.00000224 Ry iteration # 76 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.0 negative rho (up, down): 5.658E-03 0.000E+00 total cpu time spent up to now is 2365.0 secs total energy = -1891.72520897 Ry Harris-Foulkes estimate = -1891.72524187 Ry estimated scf accuracy < 0.00000262 Ry iteration # 77 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 3.1 negative rho (up, down): 2.356E-03 0.000E+00 total cpu time spent up to now is 2393.3 secs total energy = -1891.72442772 Ry Harris-Foulkes estimate = -1891.72522714 Ry estimated scf accuracy < 0.00000222 Ry iteration # 78 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.1 negative rho (up, down): 3.990E-03 0.000E+00 total cpu time spent up to now is 2429.1 secs total energy = -1891.72411181 Ry Harris-Foulkes estimate = -1891.72514981 Ry estimated scf accuracy < 0.00000161 Ry iteration # 79 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.2 negative rho (up, down): 2.421E-03 0.000E+00 total cpu time spent up to now is 2464.7 secs total energy = -1891.72502734 Ry Harris-Foulkes estimate = -1891.72507441 Ry estimated scf accuracy < 0.00000462 Ry iteration # 80 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 3.0 negative rho (up, down): 6.075E-03 0.000E+00 total cpu time spent up to now is 2493.3 secs total energy = -1891.72424977 Ry Harris-Foulkes estimate = -1891.72505607 Ry estimated scf accuracy < 0.00000284 Ry iteration # 81 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.0 negative rho (up, down): 1.102E-03 0.000E+00 total cpu time spent up to now is 2528.7 secs total energy = -1891.72295279 Ry Harris-Foulkes estimate = -1891.72496172 Ry estimated scf accuracy < 0.00000644 Ry iteration # 82 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.8 negative rho (up, down): 1.128E-03 0.000E+00 total cpu time spent up to now is 2565.8 secs total energy = -1891.72488901 Ry Harris-Foulkes estimate = -1891.72510633 Ry estimated scf accuracy < 0.00000097 Ry iteration # 83 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.0 negative rho (up, down): 1.752E-02 0.000E+00 total cpu time spent up to now is 2600.7 secs total energy = -1891.72090577 Ry Harris-Foulkes estimate = -1891.72506546 Ry estimated scf accuracy < 0.00000146 Ry iteration # 84 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 5.0 negative rho (up, down): 1.851E-03 0.000E+00 total cpu time spent up to now is 2639.8 secs total energy = -1891.72228386 Ry Harris-Foulkes estimate = -1891.72494305 Ry estimated scf accuracy < 0.00002307 Ry iteration # 85 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 5.0 negative rho (up, down): 1.413E-02 0.000E+00 total cpu time spent up to now is 2677.2 secs total energy = -1891.72267932 Ry Harris-Foulkes estimate = -1891.72501628 Ry estimated scf accuracy < 0.00000226 Ry iteration # 86 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 5.0 negative rho (up, down): 2.922E-02 0.000E+00 total cpu time spent up to now is 2714.3 secs total energy = -1891.69818181 Ry Harris-Foulkes estimate = -1891.72489484 Ry estimated scf accuracy < 0.00001502 Ry iteration # 87 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 6.0 negative rho (up, down): 1.468E-03 0.000E+00 total cpu time spent up to now is 2758.8 secs total energy = -1891.70990291 Ry Harris-Foulkes estimate = -1891.72561156 Ry estimated scf accuracy < 0.00003444 Ry iteration # 88 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 6.0 negative rho (up, down): 3.051E-03 0.000E+00 total cpu time spent up to now is 2800.8 secs total energy = -1891.72482460 Ry Harris-Foulkes estimate = -1891.72499549 Ry estimated scf accuracy < 0.00000202 Ry iteration # 89 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.0 negative rho (up, down): 2.700E-03 0.000E+00 total cpu time spent up to now is 2835.3 secs total energy = -1891.72495899 Ry Harris-Foulkes estimate = -1891.72496167 Ry estimated scf accuracy < 0.00000301 Ry iteration # 90 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 3.0 negative rho (up, down): 5.291E-03 0.000E+00 total cpu time spent up to now is 2859.8 secs total energy = -1891.72488918 Ry Harris-Foulkes estimate = -1891.72496158 Ry estimated scf accuracy < 0.00000256 Ry iteration # 91 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 3.8 negative rho (up, down): 1.063E-02 0.000E+00 total cpu time spent up to now is 2890.8 secs total energy = -1891.72465036 Ry Harris-Foulkes estimate = -1891.72496177 Ry estimated scf accuracy < 0.00000532 Ry iteration # 92 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.0 negative rho (up, down): 1.013E-02 0.000E+00 total cpu time spent up to now is 2928.2 secs total energy = -1891.72493845 Ry Harris-Foulkes estimate = -1891.72493652 Ry estimated scf accuracy < 0.00001168 Ry iteration # 93 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 3.0 negative rho (up, down): 6.369E-03 0.000E+00 total cpu time spent up to now is 2953.9 secs total energy = -1891.72473771 Ry Harris-Foulkes estimate = -1891.72494193 Ry estimated scf accuracy < 0.00001112 Ry iteration # 94 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.0 negative rho (up, down): 8.466E-03 0.000E+00 total cpu time spent up to now is 2989.9 secs total energy = -1891.72492470 Ry Harris-Foulkes estimate = -1891.72498243 Ry estimated scf accuracy < 0.00000707 Ry iteration # 95 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.0 negative rho (up, down): 8.514E-03 0.000E+00 total cpu time spent up to now is 3022.0 secs total energy = -1891.72497163 Ry Harris-Foulkes estimate = -1891.72497402 Ry estimated scf accuracy < 0.00000982 Ry iteration # 96 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 2.0 negative rho (up, down): 2.459E-06 0.000E+00 total cpu time spent up to now is 3043.0 secs total energy = -1891.72273447 Ry Harris-Foulkes estimate = -1891.72497188 Ry estimated scf accuracy < 0.00000984 Ry iteration # 97 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.9 negative rho (up, down): 1.843E-03 0.000E+00 total cpu time spent up to now is 3079.7 secs total energy = -1891.72292391 Ry Harris-Foulkes estimate = -1891.72506697 Ry estimated scf accuracy < 0.00000128 Ry iteration # 98 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.2 negative rho (up, down): 2.253E-04 0.000E+00 total cpu time spent up to now is 3115.6 secs total energy = -1891.72451848 Ry Harris-Foulkes estimate = -1891.72484771 Ry estimated scf accuracy < 0.00000216 Ry iteration # 99 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 4.0 negative rho (up, down): 3.702E-03 0.000E+00 total cpu time spent up to now is 3152.4 secs total energy = -1891.72216744 Ry Harris-Foulkes estimate = -1891.72496447 Ry estimated scf accuracy < 0.00000177 Ry iteration #100 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-10, avg # of iterations = 5.0 negative rho (up, down): 1.547E-02 0.000E+00 total cpu time spent up to now is 3190.0 secs total energy = -1891.72385555 Ry Harris-Foulkes estimate = -1891.72516297 Ry estimated scf accuracy < 0.00000242 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file SbRh2.save init_run : 14.26s CPU 7.67s WALL ( 1 calls) electrons : 4141.80s CPU 3178.28s WALL ( 1 calls) Called by init_run: wfcinit : 12.79s CPU 6.83s WALL ( 1 calls) potinit : 0.18s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 3495.31s CPU 2834.71s WALL ( 100 calls) sum_band : 576.34s CPU 306.62s WALL ( 100 calls) v_of_rho : 4.04s CPU 2.15s WALL ( 101 calls) v_h : 0.12s CPU 0.06s WALL ( 101 calls) v_xc : 3.92s CPU 2.08s WALL ( 101 calls) newd : 61.28s CPU 31.81s WALL ( 101 calls) mix_rho : 2.58s CPU 1.36s WALL ( 100 calls) Called by c_bands: init_us_2 : 4.38s CPU 2.28s WALL ( 4824 calls) cegterg : 3413.98s CPU 2792.47s WALL ( 2400 calls) Called by sum_band: sum_band:bec : 120.81s CPU 61.21s WALL ( 2400 calls) addusdens : 12.22s CPU 8.03s WALL ( 100 calls) Called by *egterg: h_psi : 1894.19s CPU 1408.32s WALL ( 11524 calls) s_psi : 286.30s CPU 226.99s WALL ( 11524 calls) g_psi : 2.16s CPU 1.93s WALL ( 9100 calls) cdiaghg : 834.17s CPU 802.15s WALL ( 11500 calls) cegterg:over : 154.10s CPU 154.15s WALL ( 9100 calls) cegterg:upda : 103.34s CPU 88.36s WALL ( 9100 calls) cegterg:last : 52.64s CPU 52.48s WALL ( 3198 calls) cdiaghg:chol : 42.53s CPU 42.02s WALL ( 11500 calls) cdiaghg:inve : 33.62s CPU 33.15s WALL ( 11500 calls) cdiaghg:para : 70.00s CPU 69.21s WALL ( 23000 calls) Called by h_psi: h_psi:vloc : 1439.99s CPU 1068.69s WALL ( 11524 calls) h_psi:vnl : 450.81s CPU 337.21s WALL ( 11524 calls) add_vuspsi : 262.77s CPU 192.56s WALL ( 11524 calls) General routines calbec : 279.95s CPU 191.55s WALL ( 13924 calls) fft : 8.96s CPU 4.83s WALL ( 3123 calls) ffts : 0.94s CPU 0.50s WALL ( 804 calls) fftw : 1705.54s CPU 1199.30s WALL ( 7366356 calls) interpolate : 2.00s CPU 1.08s WALL ( 804 calls) davcio : 0.01s CPU 0.18s WALL ( 42 calls) Parallel routines fft_scatter : 1065.47s CPU 795.98s WALL ( 7370283 calls) PWSCF : 1h 9m CPU 0h53m WALL This run was terminated on: 7:38: 1 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=