Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:15: 1 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 72 processors 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 51 13 3010 2942 410 Max 53 52 14 3014 2970 420 Sum 3757 3717 1001 216861 212975 29951 bravais-lattice index = 14 lattice parameter (alat) = 10.0269 a.u. unit-cell volume = 2202.4380 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 118.00 number of Kohn-Sham states= 142 kinetic-energy cutoff = 80.0000 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)= 10.026886 celldm(2)= 1.472296 celldm(3)= 1.519525 celldm(4)= 0.025479 celldm(5)= 0.136234 celldm(6)= 0.168145 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.247560 1.451333 0.000000 ) a(3) = ( 0.207011 0.003964 1.505353 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.170574 -0.137068 ) b(2) = ( 0.000000 0.689022 -0.001815 ) b(3) = ( 0.000000 0.000000 0.664296 ) PseudoPot. # 1 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 2 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. # 3 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. # 4 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Co 17.00 58.93320 Co( 1.00) O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 1.00) Br 7.00 79.90400 Br( 1.00) 2 Sym. Ops., with inversion, found 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= 23 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2214320), wk = 0.0444444 k( 3) = ( 0.0000000 0.2296739 -0.0006049), wk = 0.0444444 k( 4) = ( 0.0000000 0.2296739 0.2208272), wk = 0.0444444 k( 5) = ( 0.0000000 0.2296739 -0.2220369), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0341148 -0.0274135), wk = 0.0444444 k( 7) = ( 0.2000000 -0.0341148 0.1940185), wk = 0.0444444 k( 8) = ( 0.2000000 -0.0341148 -0.2488456), wk = 0.0444444 k( 9) = ( 0.2000000 0.1955591 -0.0280184), wk = 0.0444444 k( 10) = ( 0.2000000 0.1955591 0.1934136), wk = 0.0444444 k( 11) = ( 0.2000000 0.1955591 -0.2494504), wk = 0.0444444 k( 12) = ( 0.2000000 -0.2637886 -0.0268087), wk = 0.0444444 k( 13) = ( 0.2000000 -0.2637886 0.1946234), wk = 0.0444444 k( 14) = ( 0.2000000 -0.2637886 -0.2482407), wk = 0.0444444 k( 15) = ( 0.4000000 -0.0682296 -0.0548271), wk = 0.0444444 k( 16) = ( 0.4000000 -0.0682296 0.1666050), wk = 0.0444444 k( 17) = ( 0.4000000 -0.0682296 -0.2762591), wk = 0.0444444 k( 18) = ( 0.4000000 0.1614443 -0.0554319), wk = 0.0444444 k( 19) = ( 0.4000000 0.1614443 0.1660001), wk = 0.0444444 k( 20) = ( 0.4000000 0.1614443 -0.2768640), wk = 0.0444444 k( 21) = ( 0.4000000 -0.2979034 -0.0542222), wk = 0.0444444 k( 22) = ( 0.4000000 -0.2979034 0.1672098), wk = 0.0444444 k( 23) = ( 0.4000000 -0.2979034 -0.2756542), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 7) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0444444 k( 8) = ( 0.2000000 -0.0000000 -0.3333333), wk = 0.0444444 k( 9) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0444444 k( 10) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0444444 k( 11) = ( 0.2000000 0.3333333 -0.3333333), wk = 0.0444444 k( 12) = ( 0.2000000 -0.3333333 0.0000000), wk = 0.0444444 k( 13) = ( 0.2000000 -0.3333333 0.3333333), wk = 0.0444444 k( 14) = ( 0.2000000 -0.3333333 -0.3333333), wk = 0.0444444 k( 15) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 16) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0444444 k( 17) = ( 0.4000000 -0.0000000 -0.3333333), wk = 0.0444444 k( 18) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0444444 k( 19) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0444444 k( 20) = ( 0.4000000 0.3333333 -0.3333333), wk = 0.0444444 k( 21) = ( 0.4000000 -0.3333333 0.0000000), wk = 0.0444444 k( 22) = ( 0.4000000 -0.3333333 0.3333333), wk = 0.0444444 k( 23) = ( 0.4000000 -0.3333333 -0.3333333), wk = 0.0444444 Dense grid: 216861 G-vectors FFT dimensions: ( 60, 90, 90) Smooth grid: 212975 G-vectors FFT dimensions: ( 60, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.65 Mb ( 760, 142) NL pseudopotentials 1.99 Mb ( 380, 344) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3013) G-vector shells 0.02 Mb ( 3013) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.59 Mb ( 760, 568) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 1.49 Mb ( 344, 2, 142) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 117.99698, renormalised to 118.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 12.2 secs per-process dynamical memory: 94.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 40.8 secs total energy = -953.68420597 Ry Harris-Foulkes estimate = -956.40537722 Ry estimated scf accuracy < 3.62134014 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-03, avg # of iterations = 4.0 total cpu time spent up to now is 79.2 secs total energy = -951.15950857 Ry Harris-Foulkes estimate = -958.43273600 Ry estimated scf accuracy < 23.23046429 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-03, avg # of iterations = 3.0 total cpu time spent up to now is 114.3 secs total energy = -953.37378139 Ry Harris-Foulkes estimate = -956.45874648 Ry estimated scf accuracy < 25.65226573 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-03, avg # of iterations = 2.7 total cpu time spent up to now is 138.8 secs total energy = -955.22504463 Ry Harris-Foulkes estimate = -955.82072741 Ry estimated scf accuracy < 3.51279568 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-03, avg # of iterations = 1.0 total cpu time spent up to now is 159.5 secs total energy = -955.50932592 Ry Harris-Foulkes estimate = -955.55882916 Ry estimated scf accuracy < 0.27006587 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-04, avg # of iterations = 3.1 total cpu time spent up to now is 183.7 secs total energy = -955.51372904 Ry Harris-Foulkes estimate = -955.54105669 Ry estimated scf accuracy < 0.11518468 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-05, avg # of iterations = 2.0 total cpu time spent up to now is 206.2 secs total energy = -955.51487200 Ry Harris-Foulkes estimate = -955.52757410 Ry estimated scf accuracy < 0.05345704 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-05, avg # of iterations = 3.7 negative rho (up, down): 1.143E-05 0.000E+00 total cpu time spent up to now is 230.3 secs total energy = -955.51913005 Ry Harris-Foulkes estimate = -955.52304249 Ry estimated scf accuracy < 0.01567632 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-05, avg # of iterations = 4.0 negative rho (up, down): 7.678E-05 0.000E+00 total cpu time spent up to now is 255.5 secs total energy = -955.52169475 Ry Harris-Foulkes estimate = -955.52229862 Ry estimated scf accuracy < 0.00389587 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-06, avg # of iterations = 3.8 negative rho (up, down): 2.252E-04 0.000E+00 total cpu time spent up to now is 282.4 secs total energy = -955.52235231 Ry Harris-Foulkes estimate = -955.52246767 Ry estimated scf accuracy < 0.00141481 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 1.5 negative rho (up, down): 5.628E-04 0.000E+00 total cpu time spent up to now is 303.5 secs total energy = -955.52246392 Ry Harris-Foulkes estimate = -955.52248340 Ry estimated scf accuracy < 0.00068586 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-07, avg # of iterations = 2.0 negative rho (up, down): 2.393E-03 0.000E+00 total cpu time spent up to now is 328.8 secs total energy = -955.52265614 Ry Harris-Foulkes estimate = -955.52259431 Ry estimated scf accuracy < 0.00033471 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-07, avg # of iterations = 2.3 negative rho (up, down): 3.685E-03 0.000E+00 total cpu time spent up to now is 357.0 secs total energy = -955.52299306 Ry Harris-Foulkes estimate = -955.52290464 Ry estimated scf accuracy < 0.00014806 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 3.0 negative rho (up, down): 4.303E-03 0.000E+00 total cpu time spent up to now is 385.3 secs total energy = -955.52309117 Ry Harris-Foulkes estimate = -955.52304719 Ry estimated scf accuracy < 0.00013728 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 2.0 negative rho (up, down): 4.439E-03 0.000E+00 total cpu time spent up to now is 408.0 secs total energy = -955.52311766 Ry Harris-Foulkes estimate = -955.52310452 Ry estimated scf accuracy < 0.00006014 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-08, avg # of iterations = 1.0 negative rho (up, down): 4.991E-03 0.000E+00 total cpu time spent up to now is 428.9 secs total energy = -955.52316908 Ry Harris-Foulkes estimate = -955.52311825 Ry estimated scf accuracy < 0.00006005 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-08, avg # of iterations = 2.0 negative rho (up, down): 5.081E-03 0.000E+00 total cpu time spent up to now is 452.6 secs total energy = -955.52318210 Ry Harris-Foulkes estimate = -955.52317359 Ry estimated scf accuracy < 0.00006680 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-08, avg # of iterations = 1.0 negative rho (up, down): 5.030E-03 0.000E+00 total cpu time spent up to now is 473.3 secs total energy = -955.52317738 Ry Harris-Foulkes estimate = -955.52318228 Ry estimated scf accuracy < 0.00006677 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-08, avg # of iterations = 1.0 negative rho (up, down): 2.259E-03 0.000E+00 total cpu time spent up to now is 494.3 secs total energy = -955.52270784 Ry Harris-Foulkes estimate = -955.52317746 Ry estimated scf accuracy < 0.00006734 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-08, avg # of iterations = 3.0 negative rho (up, down): 7.943E-05 0.000E+00 total cpu time spent up to now is 523.6 secs total energy = -955.52082851 Ry Harris-Foulkes estimate = -955.52285591 Ry estimated scf accuracy < 0.00006037 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-08, avg # of iterations = 3.0 negative rho (up, down): 1.788E-05 0.000E+00 total cpu time spent up to now is 559.5 secs total energy = -955.52150160 Ry Harris-Foulkes estimate = -955.52211100 Ry estimated scf accuracy < 0.00006468 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-08, avg # of iterations = 3.0 negative rho (up, down): 2.265E-05 0.000E+00 total cpu time spent up to now is 593.2 secs total energy = -955.52178601 Ry Harris-Foulkes estimate = -955.52184129 Ry estimated scf accuracy < 0.00013871 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-08, avg # of iterations = 2.7 negative rho (up, down): 1.362E-05 0.000E+00 total cpu time spent up to now is 620.1 secs total energy = -955.52116594 Ry Harris-Foulkes estimate = -955.52180959 Ry estimated scf accuracy < 0.00003542 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-08, avg # of iterations = 3.0 negative rho (up, down): 2.251E-04 0.000E+00 total cpu time spent up to now is 656.1 secs total energy = -955.52100775 Ry Harris-Foulkes estimate = -955.52156402 Ry estimated scf accuracy < 0.00005576 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-08, avg # of iterations = 3.0 negative rho (up, down): 5.891E-05 0.000E+00 total cpu time spent up to now is 690.0 secs total energy = -955.52135947 Ry Harris-Foulkes estimate = -955.52138201 Ry estimated scf accuracy < 0.00001717 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 3.0 negative rho (up, down): 4.590E-05 0.000E+00 total cpu time spent up to now is 720.6 secs total energy = -955.52142998 Ry Harris-Foulkes estimate = -955.52142200 Ry estimated scf accuracy < 0.00002022 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 2.0 negative rho (up, down): 3.040E-04 0.000E+00 total cpu time spent up to now is 745.1 secs total energy = -955.52131305 Ry Harris-Foulkes estimate = -955.52143229 Ry estimated scf accuracy < 0.00002536 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 3.0 negative rho (up, down): 3.375E-04 0.000E+00 total cpu time spent up to now is 776.8 secs total energy = -955.52145929 Ry Harris-Foulkes estimate = -955.52142288 Ry estimated scf accuracy < 0.00002505 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 2.0 negative rho (up, down): 2.382E-04 0.000E+00 total cpu time spent up to now is 804.8 secs total energy = -955.52150560 Ry Harris-Foulkes estimate = -955.52147124 Ry estimated scf accuracy < 0.00001671 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 3.0 negative rho (up, down): 4.717E-04 0.000E+00 total cpu time spent up to now is 834.5 secs total energy = -955.52156999 Ry Harris-Foulkes estimate = -955.52155039 Ry estimated scf accuracy < 0.00001500 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 2.0 negative rho (up, down): 5.665E-04 0.000E+00 total cpu time spent up to now is 862.0 secs total energy = -955.52162923 Ry Harris-Foulkes estimate = -955.52158704 Ry estimated scf accuracy < 0.00001477 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 2.0 negative rho (up, down): 6.560E-04 0.000E+00 total cpu time spent up to now is 889.3 secs total energy = -955.52166956 Ry Harris-Foulkes estimate = -955.52164422 Ry estimated scf accuracy < 0.00001466 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 2.0 negative rho (up, down): 5.388E-04 0.000E+00 total cpu time spent up to now is 915.2 secs total energy = -955.52163751 Ry Harris-Foulkes estimate = -955.52167343 Ry estimated scf accuracy < 0.00001465 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 2.0 negative rho (up, down): 4.556E-04 0.000E+00 total cpu time spent up to now is 942.4 secs total energy = -955.52159951 Ry Harris-Foulkes estimate = -955.52164252 Ry estimated scf accuracy < 0.00001455 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 2.0 negative rho (up, down): 5.175E-04 0.000E+00 total cpu time spent up to now is 969.6 secs total energy = -955.52156289 Ry Harris-Foulkes estimate = -955.52161365 Ry estimated scf accuracy < 0.00001574 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 2.6 negative rho (up, down): 8.096E-04 0.000E+00 total cpu time spent up to now is 997.7 secs total energy = -955.52158423 Ry Harris-Foulkes estimate = -955.52159020 Ry estimated scf accuracy < 0.00001407 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 3.0 negative rho (up, down): 1.180E-03 0.000E+00 total cpu time spent up to now is 1029.1 secs total energy = -955.52163735 Ry Harris-Foulkes estimate = -955.52164087 Ry estimated scf accuracy < 0.00001317 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 3.0 negative rho (up, down): 1.336E-03 0.000E+00 total cpu time spent up to now is 1060.2 secs total energy = -955.52170138 Ry Harris-Foulkes estimate = -955.52168820 Ry estimated scf accuracy < 0.00001262 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.0 negative rho (up, down): 1.692E-03 0.000E+00 total cpu time spent up to now is 1087.2 secs total energy = -955.52174425 Ry Harris-Foulkes estimate = -955.52170965 Ry estimated scf accuracy < 0.00001240 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 2.9 negative rho (up, down): 1.637E-03 0.000E+00 total cpu time spent up to now is 1116.6 secs total energy = -955.52179158 Ry Harris-Foulkes estimate = -955.52177211 Ry estimated scf accuracy < 0.00001271 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 3.0 negative rho (up, down): 1.564E-03 0.000E+00 total cpu time spent up to now is 1147.5 secs total energy = -955.52182759 Ry Harris-Foulkes estimate = -955.52183545 Ry estimated scf accuracy < 0.00001391 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 2.0 negative rho (up, down): 1.451E-03 0.000E+00 total cpu time spent up to now is 1172.3 secs total energy = -955.52165476 Ry Harris-Foulkes estimate = -955.52182916 Ry estimated scf accuracy < 0.00001306 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 3.0 negative rho (up, down): 3.617E-03 0.000E+00 total cpu time spent up to now is 1205.1 secs total energy = -955.52002021 Ry Harris-Foulkes estimate = -955.52172051 Ry estimated scf accuracy < 0.00001449 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 4.0 negative rho (up, down): 6.001E-03 0.000E+00 total cpu time spent up to now is 1247.3 secs total energy = -955.52104732 Ry Harris-Foulkes estimate = -955.52131293 Ry estimated scf accuracy < 0.00001252 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 3.0 negative rho (up, down): 4.599E-03 0.000E+00 total cpu time spent up to now is 1281.9 secs total energy = -955.52120532 Ry Harris-Foulkes estimate = -955.52122896 Ry estimated scf accuracy < 0.00001151 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-09, avg # of iterations = 3.0 negative rho (up, down): 4.547E-03 0.000E+00 total cpu time spent up to now is 1315.0 secs total energy = -955.52127289 Ry Harris-Foulkes estimate = -955.52127576 Ry estimated scf accuracy < 0.00001195 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-09, avg # of iterations = 2.0 negative rho (up, down): 4.872E-03 0.000E+00 total cpu time spent up to now is 1340.4 secs total energy = -955.52130387 Ry Harris-Foulkes estimate = -955.52127516 Ry estimated scf accuracy < 0.00000961 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-09, avg # of iterations = 2.1 negative rho (up, down): 5.678E-03 0.000E+00 total cpu time spent up to now is 1368.1 secs total energy = -955.52134832 Ry Harris-Foulkes estimate = -955.52131611 Ry estimated scf accuracy < 0.00000938 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-09, avg # of iterations = 3.0 negative rho (up, down): 6.436E-03 0.000E+00 total cpu time spent up to now is 1401.2 secs total energy = -955.52141132 Ry Harris-Foulkes estimate = -955.52139716 Ry estimated scf accuracy < 0.00000992 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-09, avg # of iterations = 3.0 negative rho (up, down): 6.589E-03 0.000E+00 total cpu time spent up to now is 1434.9 secs total energy = -955.52152516 Ry Harris-Foulkes estimate = -955.52150794 Ry estimated scf accuracy < 0.00001024 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-09, avg # of iterations = 2.0 negative rho (up, down): 7.721E-03 0.000E+00 total cpu time spent up to now is 1461.9 secs total energy = -955.52156243 Ry Harris-Foulkes estimate = -955.52153073 Ry estimated scf accuracy < 0.00000933 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-09, avg # of iterations = 3.0 negative rho (up, down): 7.568E-03 0.000E+00 total cpu time spent up to now is 1493.4 secs total energy = -955.52157401 Ry Harris-Foulkes estimate = -955.52159951 Ry estimated scf accuracy < 0.00000909 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-09, avg # of iterations = 2.0 negative rho (up, down): 6.779E-03 0.000E+00 total cpu time spent up to now is 1520.0 secs total energy = -955.52146236 Ry Harris-Foulkes estimate = -955.52157769 Ry estimated scf accuracy < 0.00000916 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-09, avg # of iterations = 3.0 negative rho (up, down): 6.674E-03 0.000E+00 total cpu time spent up to now is 1552.9 secs total energy = -955.52136975 Ry Harris-Foulkes estimate = -955.52150403 Ry estimated scf accuracy < 0.00000932 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-09, avg # of iterations = 3.0 negative rho (up, down): 9.118E-03 0.000E+00 total cpu time spent up to now is 1585.9 secs total energy = -955.52140174 Ry Harris-Foulkes estimate = -955.52143272 Ry estimated scf accuracy < 0.00000912 Ry iteration # 56 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-09, avg # of iterations = 3.0 negative rho (up, down): 1.108E-02 0.000E+00 total cpu time spent up to now is 1620.8 secs total energy = -955.52155622 Ry Harris-Foulkes estimate = -955.52155139 Ry estimated scf accuracy < 0.00000937 Ry iteration # 57 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-09, avg # of iterations = 3.0 negative rho (up, down): 7.719E-03 0.000E+00 total cpu time spent up to now is 1655.0 secs total energy = -955.52123598 Ry Harris-Foulkes estimate = -955.52166644 Ry estimated scf accuracy < 0.00001082 Ry iteration # 58 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-09, avg # of iterations = 3.5 negative rho (up, down): 7.973E-03 0.000E+00 total cpu time spent up to now is 1691.8 secs total energy = -955.52149733 Ry Harris-Foulkes estimate = -955.52149502 Ry estimated scf accuracy < 0.00000870 Ry iteration # 59 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-09, avg # of iterations = 2.0 negative rho (up, down): 8.382E-03 0.000E+00 total cpu time spent up to now is 1718.2 secs total energy = -955.52151357 Ry Harris-Foulkes estimate = -955.52150032 Ry estimated scf accuracy < 0.00000882 Ry iteration # 60 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-09, avg # of iterations = 2.0 negative rho (up, down): 8.243E-03 0.000E+00 total cpu time spent up to now is 1745.0 secs total energy = -955.52151520 Ry Harris-Foulkes estimate = -955.52152159 Ry estimated scf accuracy < 0.00000938 Ry iteration # 61 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-09, avg # of iterations = 2.0 negative rho (up, down): 7.532E-03 0.000E+00 total cpu time spent up to now is 1770.0 secs total energy = -955.52137621 Ry Harris-Foulkes estimate = -955.52151665 Ry estimated scf accuracy < 0.00000912 Ry iteration # 62 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-09, avg # of iterations = 3.0 negative rho (up, down): 7.273E-03 0.000E+00 total cpu time spent up to now is 1803.5 secs total energy = -955.52142473 Ry Harris-Foulkes estimate = -955.52143574 Ry estimated scf accuracy < 0.00000860 Ry iteration # 63 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-09, avg # of iterations = 2.0 negative rho (up, down): 7.149E-03 0.000E+00 total cpu time spent up to now is 1829.7 secs total energy = -955.52142250 Ry Harris-Foulkes estimate = -955.52142619 Ry estimated scf accuracy < 0.00000857 Ry iteration # 64 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-09, avg # of iterations = 2.0 negative rho (up, down): 6.824E-03 0.000E+00 total cpu time spent up to now is 1856.2 secs total energy = -955.52130324 Ry Harris-Foulkes estimate = -955.52142552 Ry estimated scf accuracy < 0.00000866 Ry iteration # 65 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-09, avg # of iterations = 3.0 negative rho (up, down): 7.325E-03 0.000E+00 total cpu time spent up to now is 1889.8 secs total energy = -955.52136336 Ry Harris-Foulkes estimate = -955.52136706 Ry estimated scf accuracy < 0.00001059 Ry iteration # 66 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-09, avg # of iterations = 3.0 negative rho (up, down): 8.861E-03 0.000E+00 total cpu time spent up to now is 1923.1 secs total energy = -955.52128589 Ry Harris-Foulkes estimate = -955.52140369 Ry estimated scf accuracy < 0.00001008 Ry iteration # 67 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-09, avg # of iterations = 3.0 negative rho (up, down): 8.992E-03 0.000E+00 total cpu time spent up to now is 1959.4 secs total energy = -955.52150742 Ry Harris-Foulkes estimate = -955.52154476 Ry estimated scf accuracy < 0.00001190 Ry iteration # 68 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-09, avg # of iterations = 3.0 negative rho (up, down): 9.017E-03 0.000E+00 total cpu time spent up to now is 1991.7 secs total energy = -955.52152752 Ry Harris-Foulkes estimate = -955.52153455 Ry estimated scf accuracy < 0.00000865 Ry iteration # 69 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-09, avg # of iterations = 2.0 negative rho (up, down): 9.070E-03 0.000E+00 total cpu time spent up to now is 2017.7 secs total energy = -955.52153265 Ry Harris-Foulkes estimate = -955.52152947 Ry estimated scf accuracy < 0.00000849 Ry iteration # 70 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 1.0 negative rho (up, down): 9.066E-03 0.000E+00 total cpu time spent up to now is 2038.3 secs total energy = -955.52153302 Ry Harris-Foulkes estimate = -955.52153275 Ry estimated scf accuracy < 0.00000853 Ry iteration # 71 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 1.0 negative rho (up, down): 8.576E-03 0.000E+00 total cpu time spent up to now is 2058.6 secs total energy = -955.52150201 Ry Harris-Foulkes estimate = -955.52153312 Ry estimated scf accuracy < 0.00000860 Ry iteration # 72 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 3.0 negative rho (up, down): 8.790E-03 0.000E+00 total cpu time spent up to now is 2089.9 secs total energy = -955.52151912 Ry Harris-Foulkes estimate = -955.52152810 Ry estimated scf accuracy < 0.00000890 Ry iteration # 73 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 3.0 negative rho (up, down): 8.822E-03 0.000E+00 total cpu time spent up to now is 2121.7 secs total energy = -955.52156030 Ry Harris-Foulkes estimate = -955.52155787 Ry estimated scf accuracy < 0.00000902 Ry iteration # 74 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 1.0 negative rho (up, down): 9.041E-03 0.000E+00 total cpu time spent up to now is 2142.8 secs total energy = -955.52155348 Ry Harris-Foulkes estimate = -955.52156042 Ry estimated scf accuracy < 0.00000900 Ry iteration # 75 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 3.0 negative rho (up, down): 9.431E-03 0.000E+00 total cpu time spent up to now is 2173.5 secs total energy = -955.52156080 Ry Harris-Foulkes estimate = -955.52156859 Ry estimated scf accuracy < 0.00000909 Ry iteration # 76 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 3.0 negative rho (up, down): 9.990E-03 0.000E+00 total cpu time spent up to now is 2204.4 secs total energy = -955.52160222 Ry Harris-Foulkes estimate = -955.52158109 Ry estimated scf accuracy < 0.00000932 Ry iteration # 77 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 3.0 negative rho (up, down): 8.814E-03 0.000E+00 total cpu time spent up to now is 2234.4 secs total energy = -955.52149900 Ry Harris-Foulkes estimate = -955.52162050 Ry estimated scf accuracy < 0.00000890 Ry iteration # 78 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 3.0 negative rho (up, down): 5.366E-03 0.000E+00 total cpu time spent up to now is 2268.0 secs total energy = -955.52027643 Ry Harris-Foulkes estimate = -955.52154630 Ry estimated scf accuracy < 0.00001233 Ry iteration # 79 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 4.0 negative rho (up, down): 5.167E-03 0.000E+00 total cpu time spent up to now is 2311.0 secs total energy = -955.52118999 Ry Harris-Foulkes estimate = -955.52122390 Ry estimated scf accuracy < 0.00000916 Ry iteration # 80 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 2.0 negative rho (up, down): 4.901E-03 0.000E+00 total cpu time spent up to now is 2337.7 secs total energy = -955.52119552 Ry Harris-Foulkes estimate = -955.52119803 Ry estimated scf accuracy < 0.00000913 Ry iteration # 81 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 2.0 negative rho (up, down): 4.949E-03 0.000E+00 total cpu time spent up to now is 2364.5 secs total energy = -955.52120984 Ry Harris-Foulkes estimate = -955.52120493 Ry estimated scf accuracy < 0.00000930 Ry iteration # 82 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 2.0 negative rho (up, down): 5.687E-03 0.000E+00 total cpu time spent up to now is 2387.7 secs total energy = -955.52120374 Ry Harris-Foulkes estimate = -955.52121054 Ry estimated scf accuracy < 0.00000923 Ry iteration # 83 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 3.0 negative rho (up, down): 6.623E-03 0.000E+00 total cpu time spent up to now is 2421.7 secs total energy = -955.52132664 Ry Harris-Foulkes estimate = -955.52131591 Ry estimated scf accuracy < 0.00001003 Ry iteration # 84 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 3.0 negative rho (up, down): 6.835E-03 0.000E+00 total cpu time spent up to now is 2455.9 secs total energy = -955.52141730 Ry Harris-Foulkes estimate = -955.52140196 Ry estimated scf accuracy < 0.00000999 Ry iteration # 85 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 2.0 negative rho (up, down): 6.237E-03 0.000E+00 total cpu time spent up to now is 2482.2 secs total energy = -955.52134007 Ry Harris-Foulkes estimate = -955.52142095 Ry estimated scf accuracy < 0.00000840 Ry iteration # 86 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-09, avg # of iterations = 3.0 negative rho (up, down): 6.973E-03 0.000E+00 total cpu time spent up to now is 2512.5 secs total energy = -955.52139660 Ry Harris-Foulkes estimate = -955.52137150 Ry estimated scf accuracy < 0.00000805 Ry iteration # 87 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-09, avg # of iterations = 3.0 negative rho (up, down): 7.628E-03 0.000E+00 total cpu time spent up to now is 2545.2 secs total energy = -955.52146242 Ry Harris-Foulkes estimate = -955.52143517 Ry estimated scf accuracy < 0.00000794 Ry iteration # 88 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-09, avg # of iterations = 3.0 negative rho (up, down): 7.590E-03 0.000E+00 total cpu time spent up to now is 2575.9 secs total energy = -955.52148250 Ry Harris-Foulkes estimate = -955.52148853 Ry estimated scf accuracy < 0.00000798 Ry iteration # 89 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-09, avg # of iterations = 2.0 negative rho (up, down): 7.438E-03 0.000E+00 total cpu time spent up to now is 2598.7 secs total energy = -955.52146740 Ry Harris-Foulkes estimate = -955.52148289 Ry estimated scf accuracy < 0.00000813 Ry iteration # 90 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-09, avg # of iterations = 2.0 negative rho (up, down): 7.385E-03 0.000E+00 total cpu time spent up to now is 2624.6 secs total energy = -955.52146550 Ry Harris-Foulkes estimate = -955.52146940 Ry estimated scf accuracy < 0.00000810 Ry iteration # 91 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-09, avg # of iterations = 1.7 negative rho (up, down): 7.407E-03 0.000E+00 total cpu time spent up to now is 2645.7 secs total energy = -955.52147549 Ry Harris-Foulkes estimate = -955.52146574 Ry estimated scf accuracy < 0.00000801 Ry iteration # 92 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-09, avg # of iterations = 2.0 negative rho (up, down): 7.307E-03 0.000E+00 total cpu time spent up to now is 2671.0 secs total energy = -955.52147711 Ry Harris-Foulkes estimate = -955.52147775 Ry estimated scf accuracy < 0.00000796 Ry iteration # 93 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-09, avg # of iterations = 2.0 negative rho (up, down): 7.566E-03 0.000E+00 total cpu time spent up to now is 2696.5 secs total energy = -955.52150060 Ry Harris-Foulkes estimate = -955.52147880 Ry estimated scf accuracy < 0.00000798 Ry iteration # 94 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-09, avg # of iterations = 2.2 negative rho (up, down): 7.635E-03 0.000E+00 total cpu time spent up to now is 2723.6 secs total energy = -955.52152099 Ry Harris-Foulkes estimate = -955.52150968 Ry estimated scf accuracy < 0.00000788 Ry iteration # 95 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-09, avg # of iterations = 2.0 negative rho (up, down): 7.317E-03 0.000E+00 total cpu time spent up to now is 2749.9 secs total energy = -955.52149145 Ry Harris-Foulkes estimate = -955.52152339 Ry estimated scf accuracy < 0.00000786 Ry iteration # 96 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-09, avg # of iterations = 2.0 negative rho (up, down): 7.331E-03 0.000E+00 total cpu time spent up to now is 2776.0 secs total energy = -955.52150331 Ry Harris-Foulkes estimate = -955.52149742 Ry estimated scf accuracy < 0.00000785 Ry iteration # 97 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-09, avg # of iterations = 2.0 negative rho (up, down): 6.683E-03 0.000E+00 total cpu time spent up to now is 2799.0 secs total energy = -955.52144065 Ry Harris-Foulkes estimate = -955.52150388 Ry estimated scf accuracy < 0.00000786 Ry iteration # 98 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-09, avg # of iterations = 3.0 negative rho (up, down): 6.421E-03 0.000E+00 total cpu time spent up to now is 2828.9 secs total energy = -955.52143231 Ry Harris-Foulkes estimate = -955.52145957 Ry estimated scf accuracy < 0.00000788 Ry iteration # 99 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-09, avg # of iterations = 2.0 negative rho (up, down): 6.454E-03 0.000E+00 total cpu time spent up to now is 2855.6 secs total energy = -955.52144873 Ry Harris-Foulkes estimate = -955.52143814 Ry estimated scf accuracy < 0.00000794 Ry iteration #100 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-09, avg # of iterations = 2.0 negative rho (up, down): 6.777E-03 0.000E+00 total cpu time spent up to now is 2880.7 secs total energy = -955.52147699 Ry Harris-Foulkes estimate = -955.52145015 Ry estimated scf accuracy < 0.00000782 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file CoSb2Br2O3.save init_run : 9.10s CPU 9.31s WALL ( 1 calls) electrons : 2849.03s CPU 2868.62s WALL ( 1 calls) Called by init_run: wfcinit : 8.48s CPU 8.61s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 2491.80s CPU 2508.67s WALL ( 100 calls) sum_band : 342.49s CPU 345.09s WALL ( 100 calls) v_of_rho : 1.10s CPU 1.11s WALL ( 101 calls) v_h : 0.10s CPU 0.10s WALL ( 101 calls) v_xc : 1.00s CPU 1.01s WALL ( 101 calls) newd : 11.34s CPU 11.40s WALL ( 101 calls) mix_rho : 1.47s CPU 1.47s WALL ( 100 calls) Called by c_bands: init_us_2 : 6.02s CPU 6.12s WALL ( 4623 calls) cegterg : 2419.06s CPU 2434.38s WALL ( 2300 calls) Called by sum_band: sum_band:bec : 14.84s CPU 14.97s WALL ( 2300 calls) addusdens : 6.84s CPU 6.88s WALL ( 100 calls) Called by *egterg: h_psi : 1689.72s CPU 1704.15s WALL ( 8093 calls) s_psi : 100.51s CPU 100.45s WALL ( 8093 calls) g_psi : 2.60s CPU 2.77s WALL ( 5770 calls) cdiaghg : 318.01s CPU 318.92s WALL ( 8070 calls) cegterg:over : 121.64s CPU 121.81s WALL ( 5770 calls) cegterg:upda : 87.70s CPU 87.64s WALL ( 5770 calls) cegterg:last : 34.38s CPU 34.33s WALL ( 2300 calls) cdiaghg:chol : 12.89s CPU 13.24s WALL ( 8070 calls) cdiaghg:inve : 10.40s CPU 10.35s WALL ( 8070 calls) cdiaghg:para : 22.32s CPU 22.57s WALL ( 16140 calls) Called by h_psi: h_psi:vloc : 1469.64s CPU 1483.83s WALL ( 8093 calls) h_psi:vnl : 214.70s CPU 214.94s WALL ( 8093 calls) add_vuspsi : 103.86s CPU 103.90s WALL ( 8093 calls) General routines calbec : 150.84s CPU 151.20s WALL ( 10393 calls) fft : 2.84s CPU 2.88s WALL ( 3123 calls) ffts : 0.75s CPU 0.75s WALL ( 804 calls) fftw : 1671.89s CPU 1687.44s WALL ( 4242900 calls) interpolate : 1.58s CPU 1.54s WALL ( 804 calls) davcio : 0.02s CPU 0.09s WALL ( 41 calls) Parallel routines fft_scatter : 929.82s CPU 936.41s WALL ( 4246827 calls) PWSCF : 47m40.21s CPU 48m 1.58s WALL This run was terminated on: 5: 3: 2 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=