Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:34: 4 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 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 80 79 21 4521 4428 604 Max 81 80 22 4525 4456 610 Sum 5773 5701 1517 325693 319711 43745 bravais-lattice index = 14 lattice parameter (alat) = 15.0233 a.u. unit-cell volume = 3308.0809 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 142.00 number of Kohn-Sham states= 170 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)= 15.023322 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.121869 celldm(5)= -0.121869 celldm(6)= -0.121869 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.121869 0.992546 0.000000 ) a(3) = ( -0.121869 -0.137748 0.982941 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.122785 0.141191 ) b(2) = ( 0.000000 1.007510 0.141191 ) b(3) = ( 0.000000 0.000000 1.017355 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 Cr 14.00 51.99610 Cr( 1.00) O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3391183), wk = 0.0740741 k( 3) = ( 0.0000000 0.3358366 0.0470638), wk = 0.0740741 k( 4) = ( 0.0000000 0.3358366 0.3861821), wk = 0.0740741 k( 5) = ( 0.0000000 0.3358366 -0.2920546), wk = 0.0740741 k( 6) = ( 0.3333333 0.0409282 0.0470638), wk = 0.0740741 k( 7) = ( 0.3333333 0.0409282 0.3861821), wk = 0.0740741 k( 8) = ( 0.3333333 0.0409282 -0.2920546), wk = 0.0740741 k( 9) = ( 0.3333333 0.3767648 0.0941275), wk = 0.0740741 k( 10) = ( 0.3333333 0.3767648 0.4332458), wk = 0.0740741 k( 11) = ( 0.3333333 0.3767648 -0.2449908), wk = 0.0740741 k( 12) = ( 0.3333333 -0.2949084 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.2949084 0.3391183), wk = 0.0740741 k( 14) = ( 0.3333333 -0.2949084 -0.3391183), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 325693 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 319711 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.92 Mb ( 1126, 170) NL pseudopotentials 3.78 Mb ( 563, 440) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 4522) G-vector shells 0.03 Mb ( 3909) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.68 Mb ( 1126, 680) Each subspace H/S matrix 0.19 Mb ( 113, 113) Each matrix 2.28 Mb ( 440, 2, 170) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 141.99711, renormalised to 142.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 10.9 secs per-process dynamical memory: 108.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 36.2 secs total energy = -910.33357062 Ry Harris-Foulkes estimate = -938.17846418 Ry estimated scf accuracy < 32.25068346 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.6 total cpu time spent up to now is 95.2 secs total energy = -899.02611671 Ry Harris-Foulkes estimate = -1029.11481433 Ry estimated scf accuracy < 548.84235390 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 140.6 secs total energy = -936.30933715 Ry Harris-Foulkes estimate = -940.97912198 Ry estimated scf accuracy < 58.75811766 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 163.3 secs total energy = -935.05119069 Ry Harris-Foulkes estimate = -936.83380205 Ry estimated scf accuracy < 38.63341096 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 184.7 secs total energy = -935.05515003 Ry Harris-Foulkes estimate = -935.35545513 Ry estimated scf accuracy < 13.36464229 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.41E-03, avg # of iterations = 1.0 total cpu time spent up to now is 205.7 secs total energy = -935.14259294 Ry Harris-Foulkes estimate = -935.45610763 Ry estimated scf accuracy < 26.81674010 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.41E-03, avg # of iterations = 1.0 total cpu time spent up to now is 226.7 secs total energy = -935.21100917 Ry Harris-Foulkes estimate = -935.38039566 Ry estimated scf accuracy < 20.55201718 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.41E-03, avg # of iterations = 1.0 total cpu time spent up to now is 247.8 secs total energy = -935.22716039 Ry Harris-Foulkes estimate = -935.30055293 Ry estimated scf accuracy < 2.50762805 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 1.4 total cpu time spent up to now is 269.3 secs total energy = -935.23825168 Ry Harris-Foulkes estimate = -935.35645471 Ry estimated scf accuracy < 6.74489715 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 1.0 total cpu time spent up to now is 290.4 secs total energy = -934.92185787 Ry Harris-Foulkes estimate = -935.42468036 Ry estimated scf accuracy < 10.42666328 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 1.0 total cpu time spent up to now is 311.5 secs total energy = -935.35281714 Ry Harris-Foulkes estimate = -935.43280907 Ry estimated scf accuracy < 10.75022449 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 1.0 total cpu time spent up to now is 332.7 secs total energy = -935.25307361 Ry Harris-Foulkes estimate = -935.39977156 Ry estimated scf accuracy < 8.84369311 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 1.0 total cpu time spent up to now is 353.8 secs total energy = -935.28235475 Ry Harris-Foulkes estimate = -935.30564059 Ry estimated scf accuracy < 3.02809119 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 1.0 total cpu time spent up to now is 375.0 secs total energy = -935.28031223 Ry Harris-Foulkes estimate = -935.31599718 Ry estimated scf accuracy < 0.89194389 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-04, avg # of iterations = 1.0 total cpu time spent up to now is 396.1 secs total energy = -935.28630943 Ry Harris-Foulkes estimate = -935.32776575 Ry estimated scf accuracy < 4.98809907 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-04, avg # of iterations = 1.0 total cpu time spent up to now is 417.4 secs total energy = -935.27602219 Ry Harris-Foulkes estimate = -935.31968919 Ry estimated scf accuracy < 2.73555006 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-04, avg # of iterations = 1.0 total cpu time spent up to now is 438.8 secs total energy = -935.24575927 Ry Harris-Foulkes estimate = -935.35933456 Ry estimated scf accuracy < 13.25624156 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-04, avg # of iterations = 1.0 total cpu time spent up to now is 460.1 secs total energy = -935.28597965 Ry Harris-Foulkes estimate = -935.30441282 Ry estimated scf accuracy < 0.08524258 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.00E-05, avg # of iterations = 16.3 total cpu time spent up to now is 500.0 secs total energy = -935.17251675 Ry Harris-Foulkes estimate = -935.42570556 Ry estimated scf accuracy < 10.52353729 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-05, avg # of iterations = 12.3 total cpu time spent up to now is 531.5 secs total energy = -935.25775837 Ry Harris-Foulkes estimate = -935.34489915 Ry estimated scf accuracy < 2.74856238 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-05, avg # of iterations = 2.1 total cpu time spent up to now is 553.6 secs total energy = -935.29734322 Ry Harris-Foulkes estimate = -935.31217005 Ry estimated scf accuracy < 0.30677927 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-05, avg # of iterations = 2.4 total cpu time spent up to now is 575.8 secs total energy = -935.29371899 Ry Harris-Foulkes estimate = -935.32362820 Ry estimated scf accuracy < 3.98069767 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-05, avg # of iterations = 5.6 total cpu time spent up to now is 600.6 secs total energy = -935.28579745 Ry Harris-Foulkes estimate = -935.33249290 Ry estimated scf accuracy < 3.57991479 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-05, avg # of iterations = 1.0 total cpu time spent up to now is 621.6 secs total energy = -935.30488317 Ry Harris-Foulkes estimate = -935.30846212 Ry estimated scf accuracy < 0.06392108 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 1.0 total cpu time spent up to now is 642.6 secs total energy = -935.30156048 Ry Harris-Foulkes estimate = -935.31206874 Ry estimated scf accuracy < 1.08519046 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 4.4 total cpu time spent up to now is 666.5 secs total energy = -935.28852460 Ry Harris-Foulkes estimate = -935.32321362 Ry estimated scf accuracy < 1.17651478 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 6.3 total cpu time spent up to now is 692.2 secs total energy = -935.26063184 Ry Harris-Foulkes estimate = -935.34713705 Ry estimated scf accuracy < 9.79172504 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.50E-05, avg # of iterations = 11.6 total cpu time spent up to now is 724.1 secs total energy = -935.23352050 Ry Harris-Foulkes estimate = -935.36636565 Ry estimated scf accuracy < 5.85716459 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 9.4 total cpu time spent up to now is 753.5 secs total energy = -935.22162290 Ry Harris-Foulkes estimate = -935.36768908 Ry estimated scf accuracy < 8.44034602 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 6.5 total cpu time spent up to now is 780.1 secs total energy = -935.28415488 Ry Harris-Foulkes estimate = -935.32627664 Ry estimated scf accuracy < 1.32380203 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 1.0 total cpu time spent up to now is 801.4 secs total energy = -935.29033414 Ry Harris-Foulkes estimate = -935.31851490 Ry estimated scf accuracy < 0.55398276 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 1.0 total cpu time spent up to now is 822.4 secs total energy = -935.27831561 Ry Harris-Foulkes estimate = -935.34991075 Ry estimated scf accuracy < 9.56864908 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 5.5 total cpu time spent up to now is 847.3 secs total energy = -935.28000729 Ry Harris-Foulkes estimate = -935.33416085 Ry estimated scf accuracy < 3.15198307 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 3.1 total cpu time spent up to now is 870.3 secs total energy = -935.27820332 Ry Harris-Foulkes estimate = -935.37204651 Ry estimated scf accuracy < 2.13176019 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 9.9 total cpu time spent up to now is 902.7 secs total energy = -935.25288955 Ry Harris-Foulkes estimate = -935.40965490 Ry estimated scf accuracy < 6.40847787 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 11.5 total cpu time spent up to now is 939.9 secs total energy = -935.22309291 Ry Harris-Foulkes estimate = -935.41738419 Ry estimated scf accuracy < 4.85323582 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 8.7 total cpu time spent up to now is 979.8 secs total energy = -935.16977451 Ry Harris-Foulkes estimate = -935.56689375 Ry estimated scf accuracy < 26.87772927 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 10.3 total cpu time spent up to now is 1021.1 secs total energy = -935.20255621 Ry Harris-Foulkes estimate = -935.39544602 Ry estimated scf accuracy < 3.92811404 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 9.5 total cpu time spent up to now is 1054.1 secs total energy = -935.14482191 Ry Harris-Foulkes estimate = -935.49072503 Ry estimated scf accuracy < 16.25835717 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 12.7 total cpu time spent up to now is 1090.9 secs total energy = -935.16017194 Ry Harris-Foulkes estimate = -935.44061960 Ry estimated scf accuracy < 7.06830797 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 8.2 total cpu time spent up to now is 1128.4 secs total energy = -935.20506212 Ry Harris-Foulkes estimate = -935.44685181 Ry estimated scf accuracy < 2.63536032 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 9.6 total cpu time spent up to now is 1165.6 secs total energy = -935.26955396 Ry Harris-Foulkes estimate = -935.51234388 Ry estimated scf accuracy < 13.11818045 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 8.9 total cpu time spent up to now is 1198.8 secs total energy = -935.21648121 Ry Harris-Foulkes estimate = -935.44840561 Ry estimated scf accuracy < 2.93900095 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 8.3 total cpu time spent up to now is 1229.7 secs total energy = -935.25129435 Ry Harris-Foulkes estimate = -935.44318410 Ry estimated scf accuracy < 5.25525827 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 7.6 total cpu time spent up to now is 1266.5 secs total energy = -935.21130126 Ry Harris-Foulkes estimate = -935.56308064 Ry estimated scf accuracy < 16.80725528 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 6.9 total cpu time spent up to now is 1307.2 secs total energy = -935.19728393 Ry Harris-Foulkes estimate = -935.43322125 Ry estimated scf accuracy < 8.67667892 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 7.5 total cpu time spent up to now is 1349.0 secs total energy = -935.13954478 Ry Harris-Foulkes estimate = -935.59470656 Ry estimated scf accuracy < 27.31131219 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 9.1 total cpu time spent up to now is 1394.6 secs total energy = -935.04287682 Ry Harris-Foulkes estimate = -935.66818199 Ry estimated scf accuracy < 7.08989299 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 7.1 total cpu time spent up to now is 1441.7 secs total energy = -934.96965295 Ry Harris-Foulkes estimate = -936.16591889 Ry estimated scf accuracy < 23.94720217 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 7.5 total cpu time spent up to now is 1489.7 secs total energy = -934.99075420 Ry Harris-Foulkes estimate = -935.84345448 Ry estimated scf accuracy < 20.58418290 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 6.9 total cpu time spent up to now is 1533.0 secs total energy = -935.20160336 Ry Harris-Foulkes estimate = -935.40705006 Ry estimated scf accuracy < 1.94396461 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 9.9 total cpu time spent up to now is 1565.6 secs total energy = -935.27759056 Ry Harris-Foulkes estimate = -935.58341846 Ry estimated scf accuracy < 13.53637042 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 7.4 total cpu time spent up to now is 1596.1 secs total energy = -935.18638244 Ry Harris-Foulkes estimate = -935.44396359 Ry estimated scf accuracy < 5.11328376 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 8.6 total cpu time spent up to now is 1634.9 secs total energy = -935.25527432 Ry Harris-Foulkes estimate = -935.50184827 Ry estimated scf accuracy < 9.65522495 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 9.3 total cpu time spent up to now is 1673.7 secs total energy = -935.16759603 Ry Harris-Foulkes estimate = -935.52344782 Ry estimated scf accuracy < 15.07665027 Ry iteration # 56 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 6.9 total cpu time spent up to now is 1720.5 secs total energy = -935.00803097 Ry Harris-Foulkes estimate = -935.77316517 Ry estimated scf accuracy < 15.11684460 Ry iteration # 57 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 6.1 total cpu time spent up to now is 1765.9 secs total energy = -935.04248645 Ry Harris-Foulkes estimate = -935.77783574 Ry estimated scf accuracy < 30.36235360 Ry iteration # 58 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 8.2 total cpu time spent up to now is 1813.6 secs total energy = -935.11261748 Ry Harris-Foulkes estimate = -935.58197970 Ry estimated scf accuracy < 5.58285905 Ry iteration # 59 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 7.0 total cpu time spent up to now is 1853.3 secs total energy = -935.10962161 Ry Harris-Foulkes estimate = -935.66263095 Ry estimated scf accuracy < 20.53901047 Ry iteration # 60 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 8.2 total cpu time spent up to now is 1894.9 secs total energy = -935.12623570 Ry Harris-Foulkes estimate = -935.53432567 Ry estimated scf accuracy < 17.73732133 Ry iteration # 61 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 7.1 total cpu time spent up to now is 1933.1 secs total energy = -935.20486330 Ry Harris-Foulkes estimate = -935.45680594 Ry estimated scf accuracy < 2.85562462 Ry iteration # 62 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 7.9 total cpu time spent up to now is 1962.7 secs total energy = -935.26098163 Ry Harris-Foulkes estimate = -935.46980762 Ry estimated scf accuracy < 12.95132170 Ry iteration # 63 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 9.3 total cpu time spent up to now is 2002.0 secs total energy = -935.05524239 Ry Harris-Foulkes estimate = -935.51612250 Ry estimated scf accuracy < 10.85474835 Ry iteration # 64 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 6.7 total cpu time spent up to now is 2043.4 secs total energy = -935.23368106 Ry Harris-Foulkes estimate = -935.50825694 Ry estimated scf accuracy < 5.81953912 Ry iteration # 65 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 7.1 total cpu time spent up to now is 2085.9 secs total energy = -935.11834491 Ry Harris-Foulkes estimate = -935.77685687 Ry estimated scf accuracy < 26.51028721 Ry iteration # 66 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 7.4 total cpu time spent up to now is 2131.5 secs total energy = -935.04101890 Ry Harris-Foulkes estimate = -935.82035400 Ry estimated scf accuracy < 25.72642223 Ry iteration # 67 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 6.2 total cpu time spent up to now is 2176.7 secs total energy = -935.08746898 Ry Harris-Foulkes estimate = -935.74316184 Ry estimated scf accuracy < 29.96199199 Ry iteration # 68 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 8.8 total cpu time spent up to now is 2224.7 secs total energy = -935.17533037 Ry Harris-Foulkes estimate = -935.44230960 Ry estimated scf accuracy < 3.07468090 Ry iteration # 69 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 8.3 total cpu time spent up to now is 2262.3 secs total energy = -935.07536300 Ry Harris-Foulkes estimate = -935.64918381 Ry estimated scf accuracy < 19.91434137 Ry iteration # 70 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 7.1 total cpu time spent up to now is 2307.5 secs total energy = -935.05252576 Ry Harris-Foulkes estimate = -935.70187106 Ry estimated scf accuracy < 19.13742005 Ry iteration # 71 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 7.3 total cpu time spent up to now is 2348.3 secs total energy = -935.16490922 Ry Harris-Foulkes estimate = -935.45619274 Ry estimated scf accuracy < 3.20676889 Ry iteration # 72 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 6.1 total cpu time spent up to now is 2379.7 secs total energy = -935.25561627 Ry Harris-Foulkes estimate = -935.60240534 Ry estimated scf accuracy < 13.64226435 Ry iteration # 73 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 8.4 total cpu time spent up to now is 2424.1 secs total energy = -934.92273501 Ry Harris-Foulkes estimate = -935.65889592 Ry estimated scf accuracy < 19.02754577 Ry iteration # 74 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 7.1 total cpu time spent up to now is 2466.8 secs total energy = -935.25845996 Ry Harris-Foulkes estimate = -935.55433512 Ry estimated scf accuracy < 5.64490700 Ry iteration # 75 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 6.9 total cpu time spent up to now is 2507.5 secs total energy = -935.14104159 Ry Harris-Foulkes estimate = -935.72577390 Ry estimated scf accuracy < 27.36862441 Ry iteration # 76 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 6.9 total cpu time spent up to now is 2554.3 secs total energy = -935.10775162 Ry Harris-Foulkes estimate = -935.71417536 Ry estimated scf accuracy < 27.88435420 Ry iteration # 77 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 6.6 total cpu time spent up to now is 2600.8 secs total energy = -935.07388011 Ry Harris-Foulkes estimate = -935.71971150 Ry estimated scf accuracy < 29.94847937 Ry iteration # 78 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 7.9 total cpu time spent up to now is 2648.1 secs total energy = -935.12691655 Ry Harris-Foulkes estimate = -935.48127289 Ry estimated scf accuracy < 3.09454911 Ry iteration # 79 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 8.4 total cpu time spent up to now is 2692.3 secs total energy = -935.00775250 Ry Harris-Foulkes estimate = -935.84047902 Ry estimated scf accuracy < 20.82080649 Ry iteration # 80 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 8.0 total cpu time spent up to now is 2741.8 secs total energy = -935.07780949 Ry Harris-Foulkes estimate = -935.65426289 Ry estimated scf accuracy < 16.63487452 Ry iteration # 81 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 6.7 total cpu time spent up to now is 2779.8 secs total energy = -935.13466662 Ry Harris-Foulkes estimate = -935.51975728 Ry estimated scf accuracy < 3.79301826 Ry iteration # 82 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 7.6 total cpu time spent up to now is 2816.4 secs total energy = -935.26063424 Ry Harris-Foulkes estimate = -935.62066457 Ry estimated scf accuracy < 13.69331684 Ry iteration # 83 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 7.6 total cpu time spent up to now is 2860.1 secs total energy = -934.93426076 Ry Harris-Foulkes estimate = -935.74089115 Ry estimated scf accuracy < 19.78537607 Ry iteration # 84 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 6.9 total cpu time spent up to now is 2902.6 secs total energy = -935.27109841 Ry Harris-Foulkes estimate = -935.54193849 Ry estimated scf accuracy < 5.71423135 Ry iteration # 85 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 7.3 total cpu time spent up to now is 2942.2 secs total energy = -935.13915480 Ry Harris-Foulkes estimate = -935.66128312 Ry estimated scf accuracy < 27.35922622 Ry iteration # 86 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 7.0 total cpu time spent up to now is 2987.2 secs total energy = -935.08750545 Ry Harris-Foulkes estimate = -935.67677854 Ry estimated scf accuracy < 28.06042298 Ry iteration # 87 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 6.4 total cpu time spent up to now is 3032.8 secs total energy = -935.03577321 Ry Harris-Foulkes estimate = -935.76721919 Ry estimated scf accuracy < 30.39951281 Ry iteration # 88 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 7.4 total cpu time spent up to now is 3080.5 secs total energy = -935.05813733 Ry Harris-Foulkes estimate = -935.56792597 Ry estimated scf accuracy < 5.21398382 Ry iteration # 89 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 8.1 total cpu time spent up to now is 3124.2 secs total energy = -935.04439038 Ry Harris-Foulkes estimate = -935.74390454 Ry estimated scf accuracy < 19.89590295 Ry iteration # 90 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 7.6 total cpu time spent up to now is 3171.8 secs total energy = -935.09658739 Ry Harris-Foulkes estimate = -935.60472142 Ry estimated scf accuracy < 15.76109468 Ry iteration # 91 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 7.1 total cpu time spent up to now is 3209.2 secs total energy = -935.15539578 Ry Harris-Foulkes estimate = -935.50225150 Ry estimated scf accuracy < 3.55135459 Ry iteration # 92 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 6.9 total cpu time spent up to now is 3243.3 secs total energy = -935.28144004 Ry Harris-Foulkes estimate = -935.60824056 Ry estimated scf accuracy < 13.65200398 Ry iteration # 93 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 9.0 total cpu time spent up to now is 3284.0 secs total energy = -934.98902346 Ry Harris-Foulkes estimate = -935.61069724 Ry estimated scf accuracy < 19.25774090 Ry iteration # 94 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 7.3 total cpu time spent up to now is 3324.0 secs total energy = -935.26697139 Ry Harris-Foulkes estimate = -935.55702138 Ry estimated scf accuracy < 5.74792670 Ry iteration # 95 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 6.7 total cpu time spent up to now is 3364.6 secs total energy = -935.10438508 Ry Harris-Foulkes estimate = -935.76581233 Ry estimated scf accuracy < 29.32816001 Ry iteration # 96 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 7.0 total cpu time spent up to now is 3411.4 secs total energy = -935.06105433 Ry Harris-Foulkes estimate = -935.76992613 Ry estimated scf accuracy < 28.62404382 Ry iteration # 97 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 6.1 total cpu time spent up to now is 3456.8 secs total energy = -935.04780698 Ry Harris-Foulkes estimate = -935.77468306 Ry estimated scf accuracy < 30.37703281 Ry iteration # 98 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 7.3 total cpu time spent up to now is 3504.7 secs total energy = -935.06653662 Ry Harris-Foulkes estimate = -935.56654748 Ry estimated scf accuracy < 5.08815030 Ry iteration # 99 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 7.6 total cpu time spent up to now is 3546.9 secs total energy = -935.05665890 Ry Harris-Foulkes estimate = -935.69175397 Ry estimated scf accuracy < 19.50471746 Ry iteration #100 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-05, avg # of iterations = 7.1 total cpu time spent up to now is 3592.8 secs total energy = -935.09017593 Ry Harris-Foulkes estimate = -935.59538009 Ry estimated scf accuracy < 12.17171806 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file CrxClO2x3.save init_run : 8.64s CPU 8.85s WALL ( 1 calls) electrons : 3518.07s CPU 3581.96s WALL ( 1 calls) Called by init_run: wfcinit : 8.01s CPU 8.13s WALL ( 1 calls) potinit : 0.12s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 3155.25s CPU 3209.00s WALL ( 100 calls) sum_band : 343.47s CPU 349.31s WALL ( 100 calls) v_of_rho : 1.49s CPU 1.49s WALL ( 101 calls) v_h : 0.12s CPU 0.13s WALL ( 101 calls) v_xc : 1.37s CPU 1.36s WALL ( 101 calls) newd : 14.71s CPU 18.93s WALL ( 101 calls) mix_rho : 1.98s CPU 1.98s WALL ( 100 calls) Called by c_bands: init_us_2 : 7.10s CPU 7.27s WALL ( 2814 calls) cegterg : 3065.20s CPU 3116.82s WALL ( 1400 calls) Called by sum_band: sum_band:bec : 13.58s CPU 13.64s WALL ( 1400 calls) addusdens : 8.22s CPU 11.62s WALL ( 100 calls) Called by *egterg: h_psi : 1837.82s CPU 1854.13s WALL ( 10383 calls) s_psi : 136.89s CPU 136.60s WALL ( 10383 calls) g_psi : 3.90s CPU 3.88s WALL ( 8969 calls) cdiaghg : 628.76s CPU 630.34s WALL ( 10369 calls) cegterg:over : 180.04s CPU 179.82s WALL ( 8969 calls) cegterg:upda : 172.82s CPU 172.32s WALL ( 8969 calls) cegterg:last : 51.66s CPU 51.64s WALL ( 1500 calls) cdiaghg:chol : 33.01s CPU 33.24s WALL ( 10369 calls) cdiaghg:inve : 27.37s CPU 27.36s WALL ( 10369 calls) cdiaghg:para : 52.26s CPU 52.78s WALL ( 20738 calls) Called by h_psi: h_psi:vloc : 1550.37s CPU 1565.07s WALL ( 10383 calls) h_psi:vnl : 278.72s CPU 280.12s WALL ( 10383 calls) add_vuspsi : 136.31s CPU 137.93s WALL ( 10383 calls) General routines calbec : 187.57s CPU 187.35s WALL ( 11783 calls) fft : 4.48s CPU 4.56s WALL ( 3123 calls) ffts : 0.93s CPU 0.93s WALL ( 804 calls) fftw : 1732.50s CPU 1748.94s WALL ( 3338616 calls) interpolate : 1.99s CPU 1.98s WALL ( 804 calls) davcio : 0.01s CPU 0.11s WALL ( 32 calls) Parallel routines fft_scatter : 771.74s CPU 778.92s WALL ( 3342543 calls) PWSCF : 58m48.28s CPU 59m53.52s WALL This run was terminated on: 7:33:58 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=