Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:43:39 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 35 10 1991 1948 284 Max 37 36 11 1995 1974 292 Sum 2607 2575 723 143465 140967 20821 bravais-lattice index = 14 lattice parameter (alat) = 10.1922 a.u. unit-cell volume = 1457.1685 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 158.00 number of Kohn-Sham states= 190 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)= 10.192237 celldm(2)= 0.972115 celldm(3)= 1.716844 celldm(4)= 0.565689 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.972115 0.000000 ) a(3) = ( 0.000000 0.971200 1.415741 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.028685 -0.705680 ) b(3) = ( 0.000000 0.000000 0.706344 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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. # 3 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Mn 15.00 54.93800 Mn( 1.00) Fe 8.00 55.84500 Fe( 1.00) Sb 5.00 121.76000 Sb( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4856002 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7078704 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 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 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4856002 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7078704 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E 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 = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2354480), wk = 0.0333333 k( 3) = ( 0.0000000 0.2057371 -0.1411359), wk = 0.0333333 k( 4) = ( 0.0000000 0.2057371 0.0943121), wk = 0.0333333 k( 5) = ( 0.0000000 0.2057371 -0.3765839), wk = 0.0333333 k( 6) = ( 0.0000000 0.4114741 -0.2822719), wk = 0.0333333 k( 7) = ( 0.0000000 0.4114741 -0.0468239), wk = 0.0333333 k( 8) = ( 0.0000000 0.4114741 -0.5177198), wk = 0.0333333 k( 9) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 -0.0000000 0.2354480), wk = 0.0666667 k( 11) = ( 0.2500000 0.2057371 -0.1411359), wk = 0.0666667 k( 12) = ( 0.2500000 0.2057371 0.0943121), wk = 0.0666667 k( 13) = ( 0.2500000 0.2057371 -0.3765839), wk = 0.0666667 k( 14) = ( 0.2500000 0.4114741 -0.2822719), wk = 0.0666667 k( 15) = ( 0.2500000 0.4114741 -0.0468239), wk = 0.0666667 k( 16) = ( 0.2500000 0.4114741 -0.5177198), wk = 0.0666667 k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.2354480), wk = 0.0333333 k( 19) = ( -0.5000000 0.2057371 -0.1411359), wk = 0.0333333 k( 20) = ( -0.5000000 0.2057371 0.0943121), wk = 0.0333333 k( 21) = ( -0.5000000 0.2057371 -0.3765839), wk = 0.0333333 k( 22) = ( -0.5000000 0.4114741 -0.2822719), wk = 0.0333333 k( 23) = ( -0.5000000 0.4114741 -0.0468239), wk = 0.0333333 k( 24) = ( -0.5000000 0.4114741 -0.5177198), wk = 0.0333333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0333333 k( 9) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0666667 k( 11) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0666667 k( 12) = ( 0.2500000 0.2000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.2500000 0.2000000 -0.3333333), wk = 0.0666667 k( 14) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0666667 k( 15) = ( 0.2500000 0.4000000 0.3333333), wk = 0.0666667 k( 16) = ( 0.2500000 0.4000000 -0.3333333), wk = 0.0666667 k( 17) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0333333 k( 19) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0333333 k( 20) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0333333 k( 21) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0333333 k( 22) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0333333 k( 23) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0333333 k( 24) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0333333 Dense grid: 143465 G-vectors FFT dimensions: ( 60, 60, 108) Smooth grid: 140967 G-vectors FFT dimensions: ( 60, 60, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.44 Mb ( 496, 190) NL pseudopotentials 1.67 Mb ( 248, 440) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 1995) G-vector shells 0.01 Mb ( 1954) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.75 Mb ( 496, 760) Each subspace H/S matrix 0.24 Mb ( 126, 126) Each matrix 2.55 Mb ( 440, 2, 190) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 157.99566, renormalised to 158.00000 Starting wfc are 228 randomized atomic wfcs total cpu time spent up to now is 14.2 secs per-process dynamical memory: 95.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 42.6 secs total energy = -1355.63061802 Ry Harris-Foulkes estimate = -1371.18305111 Ry estimated scf accuracy < 18.45872070 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 92.7 secs total energy = -1363.76630241 Ry Harris-Foulkes estimate = -1425.70256830 Ry estimated scf accuracy < 231.58324049 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 141.6 secs total energy = -1374.10001803 Ry Harris-Foulkes estimate = -1372.94725039 Ry estimated scf accuracy < 57.51545896 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 1.827E-04 0.000E+00 total cpu time spent up to now is 165.1 secs total energy = -1364.19891434 Ry Harris-Foulkes estimate = -1374.13943281 Ry estimated scf accuracy < 61.90290819 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 negative rho (up, down): 6.539E-04 0.000E+00 total cpu time spent up to now is 196.7 secs total energy = -1370.41238338 Ry Harris-Foulkes estimate = -1372.84999278 Ry estimated scf accuracy < 36.35544677 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 3.827E-03 0.000E+00 total cpu time spent up to now is 220.2 secs total energy = -1366.64838626 Ry Harris-Foulkes estimate = -1370.65436261 Ry estimated scf accuracy < 27.35939150 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 2.542E-02 0.000E+00 total cpu time spent up to now is 243.7 secs total energy = -1369.41170025 Ry Harris-Foulkes estimate = -1372.18817393 Ry estimated scf accuracy < 51.29545336 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 6.023E-02 0.000E+00 total cpu time spent up to now is 267.0 secs total energy = -1369.85181292 Ry Harris-Foulkes estimate = -1369.87022554 Ry estimated scf accuracy < 5.87139195 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 1.0 negative rho (up, down): 7.108E-02 0.000E+00 total cpu time spent up to now is 290.2 secs total energy = -1369.90412912 Ry Harris-Foulkes estimate = -1369.89516047 Ry estimated scf accuracy < 4.69892832 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-03, avg # of iterations = 1.0 negative rho (up, down): 2.612E-02 0.000E+00 total cpu time spent up to now is 313.5 secs total energy = -1369.68327200 Ry Harris-Foulkes estimate = -1369.91921133 Ry estimated scf accuracy < 4.66061842 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-03, avg # of iterations = 1.0 negative rho (up, down): 8.191E-03 0.000E+00 total cpu time spent up to now is 336.3 secs total energy = -1369.81183645 Ry Harris-Foulkes estimate = -1369.83422868 Ry estimated scf accuracy < 0.37879294 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-04, avg # of iterations = 2.0 negative rho (up, down): 1.207E-03 0.000E+00 total cpu time spent up to now is 360.8 secs total energy = -1369.74912678 Ry Harris-Foulkes estimate = -1369.83302854 Ry estimated scf accuracy < 0.83416792 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-04, avg # of iterations = 2.0 negative rho (up, down): 8.728E-04 0.000E+00 total cpu time spent up to now is 385.5 secs total energy = -1369.77320719 Ry Harris-Foulkes estimate = -1369.78553723 Ry estimated scf accuracy < 0.17952110 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 1.8 negative rho (up, down): 1.335E-02 0.000E+00 total cpu time spent up to now is 410.0 secs total energy = -1369.75818256 Ry Harris-Foulkes estimate = -1369.78770655 Ry estimated scf accuracy < 0.23591968 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 2.0 negative rho (up, down): 1.152E-01 0.000E+00 total cpu time spent up to now is 436.3 secs total energy = -1369.86383052 Ry Harris-Foulkes estimate = -1369.81143178 Ry estimated scf accuracy < 1.20465088 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 3.2 negative rho (up, down): 6.410E-02 0.000E+00 total cpu time spent up to now is 469.6 secs total energy = -1369.63126402 Ry Harris-Foulkes estimate = -1369.97677782 Ry estimated scf accuracy < 3.41364688 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 3.0 negative rho (up, down): 5.337E-02 0.000E+00 total cpu time spent up to now is 504.9 secs total energy = -1369.81006157 Ry Harris-Foulkes estimate = -1369.83118049 Ry estimated scf accuracy < 0.08406994 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-05, avg # of iterations = 3.0 negative rho (up, down): 1.028E-01 0.000E+00 total cpu time spent up to now is 533.0 secs total energy = -1369.85848195 Ry Harris-Foulkes estimate = -1369.82123115 Ry estimated scf accuracy < 0.06374924 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 3.1 negative rho (up, down): 6.375E-02 0.000E+00 total cpu time spent up to now is 566.5 secs total energy = -1369.76130286 Ry Harris-Foulkes estimate = -1369.89815595 Ry estimated scf accuracy < 0.32725262 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 3.1 negative rho (up, down): 9.595E-02 0.000E+00 total cpu time spent up to now is 602.1 secs total energy = -1369.81376395 Ry Harris-Foulkes estimate = -1369.82833180 Ry estimated scf accuracy < 0.09251044 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 3.0 negative rho (up, down): 9.393E-02 0.000E+00 total cpu time spent up to now is 633.0 secs total energy = -1369.83381634 Ry Harris-Foulkes estimate = -1369.83316837 Ry estimated scf accuracy < 0.09376583 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 1.0 negative rho (up, down): 1.035E-01 0.000E+00 total cpu time spent up to now is 655.8 secs total energy = -1369.84593819 Ry Harris-Foulkes estimate = -1369.83399260 Ry estimated scf accuracy < 0.09823821 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 2.0 negative rho (up, down): 1.115E-01 0.000E+00 total cpu time spent up to now is 679.8 secs total energy = -1369.85522644 Ry Harris-Foulkes estimate = -1369.84942991 Ry estimated scf accuracy < 0.15568595 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 2.0 negative rho (up, down): 1.492E-01 0.000E+00 total cpu time spent up to now is 704.2 secs total energy = -1369.91054330 Ry Harris-Foulkes estimate = -1369.85902243 Ry estimated scf accuracy < 0.16817040 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 3.6 negative rho (up, down): 9.249E-02 0.000E+00 total cpu time spent up to now is 740.1 secs total energy = -1369.65125685 Ry Harris-Foulkes estimate = -1369.96628886 Ry estimated scf accuracy < 0.75874625 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 4.0 negative rho (up, down): 1.148E-01 0.000E+00 total cpu time spent up to now is 782.4 secs total energy = -1369.83428408 Ry Harris-Foulkes estimate = -1369.83102048 Ry estimated scf accuracy < 0.16073719 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 2.2 negative rho (up, down): 9.518E-02 0.000E+00 total cpu time spent up to now is 808.3 secs total energy = -1369.81777943 Ry Harris-Foulkes estimate = -1369.84071044 Ry estimated scf accuracy < 0.11215453 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 3.0 negative rho (up, down): 1.042E-01 0.000E+00 total cpu time spent up to now is 837.7 secs total energy = -1369.82948700 Ry Harris-Foulkes estimate = -1369.83067546 Ry estimated scf accuracy < 0.09109361 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 3.0 negative rho (up, down): 1.233E-01 0.000E+00 total cpu time spent up to now is 868.6 secs total energy = -1369.81936747 Ry Harris-Foulkes estimate = -1369.84999030 Ry estimated scf accuracy < 0.12225058 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 3.0 negative rho (up, down): 1.331E-01 0.000E+00 total cpu time spent up to now is 900.3 secs total energy = -1369.83971307 Ry Harris-Foulkes estimate = -1369.84442489 Ry estimated scf accuracy < 0.13165520 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 2.3 negative rho (up, down): 1.639E-01 0.000E+00 total cpu time spent up to now is 925.6 secs total energy = -1369.85928131 Ry Harris-Foulkes estimate = -1369.84451963 Ry estimated scf accuracy < 0.13125718 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 3.0 negative rho (up, down): 1.918E-01 0.000E+00 total cpu time spent up to now is 957.5 secs total energy = -1369.91248741 Ry Harris-Foulkes estimate = -1369.88363536 Ry estimated scf accuracy < 0.30631414 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 3.0 negative rho (up, down): 2.457E-01 0.000E+00 total cpu time spent up to now is 991.5 secs total energy = -1370.06214516 Ry Harris-Foulkes estimate = -1369.95133827 Ry estimated scf accuracy < 0.98753483 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 4.6 negative rho (up, down): 4.079E-01 0.000E+00 total cpu time spent up to now is 1039.4 secs total energy = -1369.14286285 Ry Harris-Foulkes estimate = -1370.25744348 Ry estimated scf accuracy < 7.18851333 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 5.0 negative rho (up, down): 1.386E-01 0.000E+00 total cpu time spent up to now is 1091.7 secs total energy = -1354.49503634 Ry Harris-Foulkes estimate = -1379.99609724 Ry estimated scf accuracy < 458.96868096 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 6.2 negative rho (up, down): 1.287E-01 0.000E+00 total cpu time spent up to now is 1143.3 secs total energy = -1369.80740004 Ry Harris-Foulkes estimate = -1369.76352745 Ry estimated scf accuracy < 0.18695279 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 3.0 negative rho (up, down): 1.523E-01 0.000E+00 total cpu time spent up to now is 1176.8 secs total energy = -1369.87134388 Ry Harris-Foulkes estimate = -1369.83920182 Ry estimated scf accuracy < 0.12114674 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 3.0 negative rho (up, down): 1.506E-01 0.000E+00 total cpu time spent up to now is 1208.5 secs total energy = -1369.86228339 Ry Harris-Foulkes estimate = -1369.89536476 Ry estimated scf accuracy < 0.29210639 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 3.0 negative rho (up, down): 1.435E-01 0.000E+00 total cpu time spent up to now is 1237.2 secs total energy = -1369.80606614 Ry Harris-Foulkes estimate = -1369.87138276 Ry estimated scf accuracy < 0.20573349 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 3.0 negative rho (up, down): 1.413E-01 0.000E+00 total cpu time spent up to now is 1271.0 secs total energy = -1369.83850615 Ry Harris-Foulkes estimate = -1369.83791672 Ry estimated scf accuracy < 0.10051680 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 1.0 negative rho (up, down): 1.399E-01 0.000E+00 total cpu time spent up to now is 1294.3 secs total energy = -1369.83864070 Ry Harris-Foulkes estimate = -1369.83890675 Ry estimated scf accuracy < 0.10605301 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 1.2 negative rho (up, down): 1.355E-01 0.000E+00 total cpu time spent up to now is 1317.7 secs total energy = -1369.83972188 Ry Harris-Foulkes estimate = -1369.83960122 Ry estimated scf accuracy < 0.11101757 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 1.0 negative rho (up, down): 2.990E-01 0.000E+00 total cpu time spent up to now is 1340.8 secs total energy = -1369.88319193 Ry Harris-Foulkes estimate = -1369.84062522 Ry estimated scf accuracy < 0.09974389 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 4.7 negative rho (up, down): 2.588E-01 0.000E+00 total cpu time spent up to now is 1394.2 secs total energy = -1367.57770519 Ry Harris-Foulkes estimate = -1370.45734294 Ry estimated scf accuracy < 20.08885635 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 5.0 negative rho (up, down): 1.317E-01 0.000E+00 total cpu time spent up to now is 1446.6 secs total energy = -1367.99252492 Ry Harris-Foulkes estimate = -1370.39637218 Ry estimated scf accuracy < 14.00852225 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 4.9 negative rho (up, down): 1.690E-01 0.000E+00 total cpu time spent up to now is 1496.8 secs total energy = -1369.84698256 Ry Harris-Foulkes estimate = -1369.82733829 Ry estimated scf accuracy < 0.08094982 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 3.2 negative rho (up, down): 1.575E-01 0.000E+00 total cpu time spent up to now is 1530.8 secs total energy = -1369.84436008 Ry Harris-Foulkes estimate = -1369.87847137 Ry estimated scf accuracy < 0.24507414 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 3.0 negative rho (up, down): 1.714E-01 0.000E+00 total cpu time spent up to now is 1564.0 secs total energy = -1369.89934366 Ry Harris-Foulkes estimate = -1369.86918738 Ry estimated scf accuracy < 0.20103420 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 3.2 negative rho (up, down): 1.218E-01 0.000E+00 total cpu time spent up to now is 1597.4 secs total energy = -1369.73702709 Ry Harris-Foulkes estimate = -1369.93627577 Ry estimated scf accuracy < 0.50941492 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 3.3 negative rho (up, down): 1.125E-01 0.000E+00 total cpu time spent up to now is 1636.0 secs total energy = -1369.82344009 Ry Harris-Foulkes estimate = -1369.84140099 Ry estimated scf accuracy < 0.10884057 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 2.2 negative rho (up, down): 1.170E-01 0.000E+00 total cpu time spent up to now is 1662.4 secs total energy = -1369.84101757 Ry Harris-Foulkes estimate = -1369.82975001 Ry estimated scf accuracy < 0.07492969 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 2.6 negative rho (up, down): 1.118E-01 0.000E+00 total cpu time spent up to now is 1689.2 secs total energy = -1369.83118609 Ry Harris-Foulkes estimate = -1369.85470606 Ry estimated scf accuracy < 0.65163102 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 1.7 negative rho (up, down): 2.162E-01 0.000E+00 total cpu time spent up to now is 1713.0 secs total energy = -1369.85307983 Ry Harris-Foulkes estimate = -1369.84117083 Ry estimated scf accuracy < 0.10491310 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 3.8 negative rho (up, down): 1.725E-01 0.000E+00 total cpu time spent up to now is 1754.4 secs total energy = -1369.58109837 Ry Harris-Foulkes estimate = -1369.98250713 Ry estimated scf accuracy < 1.00814762 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 4.0 negative rho (up, down): 1.222E-01 0.000E+00 total cpu time spent up to now is 1802.3 secs total energy = -1369.67482316 Ry Harris-Foulkes estimate = -1369.95803344 Ry estimated scf accuracy < 0.72148309 Ry iteration # 56 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 4.0 negative rho (up, down): 1.869E-01 0.000E+00 total cpu time spent up to now is 1845.6 secs total energy = -1369.91385158 Ry Harris-Foulkes estimate = -1369.88201493 Ry estimated scf accuracy < 0.23421979 Ry iteration # 57 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 4.0 negative rho (up, down): 1.337E-01 0.000E+00 total cpu time spent up to now is 1887.1 secs total energy = -1369.69947367 Ry Harris-Foulkes estimate = -1370.01758142 Ry estimated scf accuracy < 1.30157910 Ry iteration # 58 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 4.0 negative rho (up, down): 1.874E-01 0.000E+00 total cpu time spent up to now is 1932.1 secs total energy = -1370.02515104 Ry Harris-Foulkes estimate = -1369.94424601 Ry estimated scf accuracy < 0.53041035 Ry iteration # 59 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 4.2 negative rho (up, down): 1.179E-01 0.000E+00 total cpu time spent up to now is 1978.8 secs total energy = -1369.15762630 Ry Harris-Foulkes estimate = -1370.23543247 Ry estimated scf accuracy < 5.15501693 Ry iteration # 60 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 4.1 negative rho (up, down): 1.280E-01 0.000E+00 total cpu time spent up to now is 2026.8 secs total energy = -1369.90868984 Ry Harris-Foulkes estimate = -1369.88191774 Ry estimated scf accuracy < 0.23066818 Ry iteration # 61 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 3.0 negative rho (up, down): 1.570E-01 0.000E+00 total cpu time spent up to now is 2053.2 secs total energy = -1369.98958547 Ry Harris-Foulkes estimate = -1369.91685560 Ry estimated scf accuracy < 0.38337999 Ry iteration # 62 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 4.0 negative rho (up, down): 3.405E-01 0.000E+00 total cpu time spent up to now is 2092.2 secs total energy = -1370.80788451 Ry Harris-Foulkes estimate = -1370.08163703 Ry estimated scf accuracy < 3.26151295 Ry iteration # 63 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 5.0 negative rho (up, down): 1.867E-01 0.000E+00 total cpu time spent up to now is 2142.8 secs total energy = -1359.43103441 Ry Harris-Foulkes estimate = -1379.06932260 Ry estimated scf accuracy < 439.42470451 Ry iteration # 64 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 5.8 negative rho (up, down): 2.514E-01 0.000E+00 total cpu time spent up to now is 2200.0 secs total energy = -1370.07716405 Ry Harris-Foulkes estimate = -1369.91711797 Ry estimated scf accuracy < 1.01121128 Ry iteration # 65 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 4.3 negative rho (up, down): 1.583E-01 0.000E+00 total cpu time spent up to now is 2245.2 secs total energy = -1369.52287123 Ry Harris-Foulkes estimate = -1370.19733937 Ry estimated scf accuracy < 5.60830354 Ry iteration # 66 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 4.2 negative rho (up, down): 1.844E-01 0.000E+00 total cpu time spent up to now is 2294.4 secs total energy = -1369.93917337 Ry Harris-Foulkes estimate = -1369.96006479 Ry estimated scf accuracy < 0.68994363 Ry iteration # 67 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 4.0 negative rho (up, down): 1.822E-01 0.000E+00 total cpu time spent up to now is 2336.6 secs total energy = -1369.85253132 Ry Harris-Foulkes estimate = -1370.05939586 Ry estimated scf accuracy < 1.82332557 Ry iteration # 68 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 4.0 negative rho (up, down): 2.790E-01 0.000E+00 total cpu time spent up to now is 2381.0 secs total energy = -1369.90361076 Ry Harris-Foulkes estimate = -1370.04773474 Ry estimated scf accuracy < 1.56623580 Ry iteration # 69 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 5.0 negative rho (up, down): 1.977E-01 0.000E+00 total cpu time spent up to now is 2434.0 secs total energy = -1363.10924979 Ry Harris-Foulkes estimate = -1372.55102033 Ry estimated scf accuracy < 249.98560897 Ry iteration # 70 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 5.3 negative rho (up, down): 2.059E-01 0.000E+00 total cpu time spent up to now is 2486.0 secs total energy = -1370.16003572 Ry Harris-Foulkes estimate = -1370.07944752 Ry estimated scf accuracy < 2.81650709 Ry iteration # 71 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 4.0 negative rho (up, down): 1.827E-01 0.000E+00 total cpu time spent up to now is 2514.6 secs total energy = -1369.97166742 Ry Harris-Foulkes estimate = -1370.16598090 Ry estimated scf accuracy < 3.70819848 Ry iteration # 72 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 4.0 negative rho (up, down): 1.577E-01 0.000E+00 total cpu time spent up to now is 2554.5 secs total energy = -1369.90765754 Ry Harris-Foulkes estimate = -1370.06664955 Ry estimated scf accuracy < 4.37074528 Ry iteration # 73 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 3.4 negative rho (up, down): 1.553E-01 0.000E+00 total cpu time spent up to now is 2586.1 secs total energy = -1369.95332505 Ry Harris-Foulkes estimate = -1369.97630640 Ry estimated scf accuracy < 0.78909469 Ry iteration # 74 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 2.0 negative rho (up, down): 2.668E-01 0.000E+00 total cpu time spent up to now is 2610.5 secs total energy = -1369.97781130 Ry Harris-Foulkes estimate = -1369.95746628 Ry estimated scf accuracy < 0.68007002 Ry iteration # 75 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 4.3 negative rho (up, down): 2.332E-01 0.000E+00 total cpu time spent up to now is 2661.4 secs total energy = -1369.30750951 Ry Harris-Foulkes estimate = -1370.36727887 Ry estimated scf accuracy < 13.32947393 Ry iteration # 76 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 4.4 negative rho (up, down): 1.999E-01 0.000E+00 total cpu time spent up to now is 2713.1 secs total energy = -1369.04572093 Ry Harris-Foulkes estimate = -1370.82284052 Ry estimated scf accuracy < 45.99917939 Ry iteration # 77 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 5.0 negative rho (up, down): 1.904E-01 0.000E+00 total cpu time spent up to now is 2764.2 secs total energy = -1370.04938784 Ry Harris-Foulkes estimate = -1370.18827533 Ry estimated scf accuracy < 4.32210274 Ry iteration # 78 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 4.0 negative rho (up, down): 1.995E-01 0.000E+00 total cpu time spent up to now is 2803.6 secs total energy = -1370.13007905 Ry Harris-Foulkes estimate = -1370.11679444 Ry estimated scf accuracy < 2.57210046 Ry iteration # 79 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 3.0 negative rho (up, down): 1.909E-01 0.000E+00 total cpu time spent up to now is 2835.7 secs total energy = -1370.10673828 Ry Harris-Foulkes estimate = -1370.15235095 Ry estimated scf accuracy < 3.34360193 Ry iteration # 80 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 3.0 negative rho (up, down): 3.343E-01 0.000E+00 total cpu time spent up to now is 2866.7 secs total energy = -1370.43770449 Ry Harris-Foulkes estimate = -1370.12251820 Ry estimated scf accuracy < 2.72608586 Ry iteration # 81 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 5.0 negative rho (up, down): 2.164E-01 0.000E+00 total cpu time spent up to now is 2919.2 secs total energy = -1363.54459004 Ry Harris-Foulkes estimate = -1377.27889317 Ry estimated scf accuracy < 415.28952470 Ry iteration # 82 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 5.7 negative rho (up, down): 1.987E-01 0.000E+00 total cpu time spent up to now is 2973.0 secs total energy = -1370.11480355 Ry Harris-Foulkes estimate = -1370.32224615 Ry estimated scf accuracy < 11.68931748 Ry iteration # 83 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 4.5 negative rho (up, down): 3.807E-01 0.000E+00 total cpu time spent up to now is 3016.3 secs total energy = -1371.43467786 Ry Harris-Foulkes estimate = -1370.20631615 Ry estimated scf accuracy < 6.84977259 Ry iteration # 84 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 5.0 negative rho (up, down): 4.788E-01 0.000E+00 total cpu time spent up to now is 3068.4 secs total energy = -1373.20488871 Ry Harris-Foulkes estimate = -1379.03356259 Ry estimated scf accuracy < 435.87511034 Ry iteration # 85 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 5.0 negative rho (up, down): 3.118E-01 0.000E+00 total cpu time spent up to now is 3117.7 secs total energy = -1365.91706728 Ry Harris-Foulkes estimate = -1380.32031925 Ry estimated scf accuracy < 450.67794007 Ry iteration # 86 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 5.0 negative rho (up, down): 3.023E-01 0.000E+00 total cpu time spent up to now is 3172.5 secs total energy = -1372.73081697 Ry Harris-Foulkes estimate = -1373.52899079 Ry estimated scf accuracy < 304.99604014 Ry iteration # 87 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 4.9 negative rho (up, down): 3.013E-01 0.000E+00 total cpu time spent up to now is 3208.2 secs total energy = -1372.04048927 Ry Harris-Foulkes estimate = -1372.82773956 Ry estimated scf accuracy < 261.18530979 Ry iteration # 88 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 5.1 negative rho (up, down): 2.818E-01 0.000E+00 total cpu time spent up to now is 3246.5 secs total energy = -1369.04122733 Ry Harris-Foulkes estimate = -1372.13772087 Ry estimated scf accuracy < 197.83388753 Ry iteration # 89 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 5.1 negative rho (up, down): 4.592E-01 0.000E+00 total cpu time spent up to now is 3297.5 secs total energy = -1372.71750918 Ry Harris-Foulkes estimate = -1370.47112993 Ry estimated scf accuracy < 16.82819280 Ry iteration # 90 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 5.0 negative rho (up, down): 4.566E-01 0.000E+00 total cpu time spent up to now is 3349.8 secs total energy = -1379.86880484 Ry Harris-Foulkes estimate = -1380.00801239 Ry estimated scf accuracy < 450.15483336 Ry iteration # 91 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 5.0 negative rho (up, down): 5.694E-01 0.000E+00 total cpu time spent up to now is 3380.3 secs total energy = -1377.13799453 Ry Harris-Foulkes estimate = -1379.94244323 Ry estimated scf accuracy < 450.38566882 Ry iteration # 92 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 4.3 negative rho (up, down): 5.402E-01 0.000E+00 total cpu time spent up to now is 3423.9 secs total energy = -1381.16330767 Ry Harris-Foulkes estimate = -1378.32810046 Ry estimated scf accuracy < 428.33218420 Ry iteration # 93 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 4.9 negative rho (up, down): 5.356E-01 0.000E+00 total cpu time spent up to now is 3473.8 secs total energy = -1384.36152486 Ry Harris-Foulkes estimate = -1382.71703705 Ry estimated scf accuracy < 479.18498986 Ry iteration # 94 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 4.8 negative rho (up, down): 7.006E-01 0.000E+00 total cpu time spent up to now is 3518.3 secs total energy = -1386.16608955 Ry Harris-Foulkes estimate = -1384.90087509 Ry estimated scf accuracy < 495.44846911 Ry iteration # 95 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 5.0 negative rho (up, down): 5.494E-01 0.000E+00 total cpu time spent up to now is 3562.8 secs total energy = -1379.61292297 Ry Harris-Foulkes estimate = -1391.09194613 Ry estimated scf accuracy < 522.67631831 Ry iteration # 96 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 5.0 negative rho (up, down): 4.658E-01 0.000E+00 total cpu time spent up to now is 3615.6 secs total energy = -1383.36176884 Ry Harris-Foulkes estimate = -1388.01108407 Ry estimated scf accuracy < 513.90059993 Ry iteration # 97 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 4.5 negative rho (up, down): 5.784E-01 0.000E+00 total cpu time spent up to now is 3668.1 secs total energy = -1384.32327205 Ry Harris-Foulkes estimate = -1384.34994736 Ry estimated scf accuracy < 489.63267241 Ry iteration # 98 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 4.5 negative rho (up, down): 2.081E+01 0.000E+00 total cpu time spent up to now is 3719.6 secs total energy = -1246.09820220 Ry Harris-Foulkes estimate = -1385.04085064 Ry estimated scf accuracy < 492.43432111 Ry iteration # 99 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 11.5 negative rho (up, down): 6.393E+00 0.000E+00 total cpu time spent up to now is 3820.7 secs total energy = -1290.97131204 Ry Harris-Foulkes estimate = -1655.77091440 Ry estimated scf accuracy < 1230.26107408 Ry iteration #100 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 13.2 negative rho (up, down): 5.390E+00 0.000E+00 total cpu time spent up to now is 3945.8 secs total energy = -1372.27468549 Ry Harris-Foulkes estimate = -1383.70355358 Ry estimated scf accuracy < 69.92432460 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Mn2FeSbO6.save init_run : 11.24s CPU 11.45s WALL ( 1 calls) electrons : 3902.89s CPU 3931.56s WALL ( 1 calls) Called by init_run: wfcinit : 10.27s CPU 10.39s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 3519.20s CPU 3544.08s WALL ( 100 calls) sum_band : 367.92s CPU 371.64s WALL ( 100 calls) v_of_rho : 0.76s CPU 0.77s WALL ( 101 calls) v_h : 0.06s CPU 0.07s WALL ( 101 calls) v_xc : 0.70s CPU 0.70s WALL ( 101 calls) newd : 13.46s CPU 13.49s WALL ( 101 calls) mix_rho : 0.97s CPU 0.97s WALL ( 100 calls) Called by c_bands: init_us_2 : 4.92s CPU 5.31s WALL ( 4824 calls) cegterg : 3453.19s CPU 3477.09s WALL ( 2400 calls) Called by sum_band: sum_band:bec : 17.90s CPU 17.98s WALL ( 2400 calls) addusdens : 7.38s CPU 7.39s WALL ( 100 calls) Called by *egterg: h_psi : 2061.30s CPU 2083.69s WALL ( 11262 calls) s_psi : 156.87s CPU 157.04s WALL ( 11262 calls) g_psi : 3.12s CPU 3.07s WALL ( 8838 calls) cdiaghg : 786.19s CPU 787.94s WALL ( 11238 calls) cegterg:over : 179.88s CPU 179.76s WALL ( 8838 calls) cegterg:upda : 127.84s CPU 127.85s WALL ( 8838 calls) cegterg:last : 65.42s CPU 65.39s WALL ( 2834 calls) cdiaghg:chol : 38.52s CPU 38.82s WALL ( 11238 calls) cdiaghg:inve : 31.95s CPU 31.82s WALL ( 11238 calls) cdiaghg:para : 64.60s CPU 64.90s WALL ( 22476 calls) Called by h_psi: h_psi:vloc : 1710.31s CPU 1732.28s WALL ( 11262 calls) h_psi:vnl : 345.28s CPU 345.62s WALL ( 11262 calls) add_vuspsi : 171.44s CPU 171.57s WALL ( 11262 calls) General routines calbec : 229.80s CPU 230.09s WALL ( 13662 calls) fft : 2.00s CPU 2.05s WALL ( 3123 calls) ffts : 0.56s CPU 0.56s WALL ( 804 calls) fftw : 1920.71s CPU 1944.75s WALL ( 6561244 calls) interpolate : 1.12s CPU 1.12s WALL ( 804 calls) davcio : 0.00s CPU 0.08s WALL ( 42 calls) Parallel routines fft_scatter : 1135.65s CPU 1153.28s WALL ( 6565171 calls) PWSCF : 1h 5m CPU 1h 5m WALL This run was terminated on: 21:49:26 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=