Program PWSCF v.5.1.1 starts on 28Nov2015 at 20: 3: 5 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 171 48 13 9759 1470 223 Max 172 49 14 9762 1487 230 Sum 8221 2337 665 468501 70893 10885 bravais-lattice index = 14 lattice parameter (alat) = 11.6814 a.u. unit-cell volume = 1219.1475 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 803.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.681450 celldm(2)= 1.000000 celldm(3)= 0.810314 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.330313 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.330313 0.943872 0.000000 ) a(3) = ( 0.000000 0.000000 0.810314 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.349955 -0.000000 ) b(2) = ( 0.000000 1.059466 -0.000000 ) b(3) = ( 0.000000 0.000000 1.234090 ) PseudoPot. # 1 for O read from file: /home/autes/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: /home/autes/Pseudo/Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5689fa97e257199ddb8f72ed56aebbb6 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1187 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cl read from file: /home/autes/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 O 6.00 15.99940 O( 1.00) Mn 15.00 54.93800 Mn( 1.00) Cl 7.00 35.45300 Cl( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4051568 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2468180), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4936360), wk = 0.0250000 k( 4) = ( 0.0000000 0.2648665 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2648665 0.2468180), wk = 0.0500000 k( 6) = ( 0.0000000 0.2648665 0.4936360), wk = 0.0500000 k( 7) = ( 0.0000000 -0.5297331 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.5297331 0.2468180), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5297331 0.4936360), wk = 0.0250000 k( 10) = ( 0.2500000 0.0874888 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2500000 0.0874888 0.2468180), wk = 0.0500000 k( 12) = ( 0.2500000 0.0874888 0.4936360), wk = 0.0500000 k( 13) = ( 0.2500000 0.3523553 -0.0000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.3523553 0.2468180), wk = 0.0500000 k( 15) = ( 0.2500000 0.3523553 0.4936360), wk = 0.0500000 k( 16) = ( 0.2500000 -0.4422443 0.0000000), wk = 0.0250000 k( 17) = ( 0.2500000 -0.4422443 0.2468180), wk = 0.0500000 k( 18) = ( 0.2500000 -0.4422443 0.4936360), wk = 0.0500000 k( 19) = ( 0.2500000 -0.1773778 -0.0000000), wk = 0.0250000 k( 20) = ( 0.2500000 -0.1773778 0.2468180), wk = 0.0500000 k( 21) = ( 0.2500000 -0.1773778 0.4936360), wk = 0.0500000 k( 22) = ( -0.5000000 -0.1749776 0.0000000), wk = 0.0125000 k( 23) = ( -0.5000000 -0.1749776 0.2468180), wk = 0.0250000 k( 24) = ( -0.5000000 -0.1749776 0.4936360), wk = 0.0250000 k( 25) = ( -0.5000000 0.0898890 0.0000000), wk = 0.0250000 k( 26) = ( -0.5000000 0.0898890 0.2468180), wk = 0.0500000 k( 27) = ( -0.5000000 0.0898890 0.4936360), wk = 0.0500000 k( 28) = ( -0.5000000 -0.7047107 0.0000000), wk = 0.0125000 k( 29) = ( -0.5000000 -0.7047107 0.2468180), wk = 0.0250000 k( 30) = ( -0.5000000 -0.7047107 0.4936360), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0500000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 10) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0250000 k( 11) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0500000 k( 12) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0500000 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0500000 k( 15) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0500000 k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0500000 k( 18) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0500000 k( 19) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000 k( 20) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0500000 k( 21) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0500000 k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 23) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 24) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 25) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0250000 k( 26) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0500000 k( 27) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0500000 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 29) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 30) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 468501 G-vectors FFT dimensions: ( 108, 108, 90) Smooth grid: 70893 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 398, 96) NL pseudopotentials 0.67 Mb ( 199, 220) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.07 Mb ( 9761) G-vector shells 0.04 Mb ( 4785) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.33 Mb ( 398, 384) Each subspace H/S matrix 2.25 Mb ( 384, 384) Each matrix 0.64 Mb ( 220, 2, 96) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 79.99899, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 62.0 secs per-process dynamical memory: 87.9 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 91.6 secs total energy = -681.21164089 Ry Harris-Foulkes estimate = -684.54581637 Ry estimated scf accuracy < 7.11689517 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.90E-03, avg # of iterations = 4.0 total cpu time spent up to now is 125.0 secs total energy = -681.48388187 Ry Harris-Foulkes estimate = -686.96762832 Ry estimated scf accuracy < 31.93649971 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.90E-03, avg # of iterations = 4.0 total cpu time spent up to now is 157.2 secs total energy = -683.84557225 Ry Harris-Foulkes estimate = -683.87668547 Ry estimated scf accuracy < 0.14286338 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 3.9 total cpu time spent up to now is 215.0 secs total energy = -683.95588206 Ry Harris-Foulkes estimate = -683.97233724 Ry estimated scf accuracy < 0.09487824 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 1.0 total cpu time spent up to now is 240.2 secs total energy = -683.95920888 Ry Harris-Foulkes estimate = -683.96326550 Ry estimated scf accuracy < 0.02268614 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.84E-05, avg # of iterations = 4.0 total cpu time spent up to now is 274.7 secs total energy = -683.96157713 Ry Harris-Foulkes estimate = -683.96402475 Ry estimated scf accuracy < 0.01498668 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-05, avg # of iterations = 1.6 total cpu time spent up to now is 301.4 secs total energy = -683.96301836 Ry Harris-Foulkes estimate = -683.96320856 Ry estimated scf accuracy < 0.00173524 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 6.8 total cpu time spent up to now is 369.6 secs total energy = -683.96663084 Ry Harris-Foulkes estimate = -683.96396844 Ry estimated scf accuracy < 0.00239236 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 2.1 total cpu time spent up to now is 398.5 secs total energy = -683.96510539 Ry Harris-Foulkes estimate = -683.96687724 Ry estimated scf accuracy < 0.00113666 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.0 total cpu time spent up to now is 441.8 secs total energy = -683.95412280 Ry Harris-Foulkes estimate = -683.96564990 Ry estimated scf accuracy < 0.00146945 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 2.0 total cpu time spent up to now is 473.3 secs total energy = -683.95719833 Ry Harris-Foulkes estimate = -683.95439164 Ry estimated scf accuracy < 0.00258382 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 2.0 total cpu time spent up to now is 504.8 secs total energy = -683.96261704 Ry Harris-Foulkes estimate = -683.95733752 Ry estimated scf accuracy < 0.00281631 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 6.4 negative rho (up, down): 1.020E-03 0.000E+00 total cpu time spent up to now is 580.7 secs total energy = -683.88012173 Ry Harris-Foulkes estimate = -683.96692977 Ry estimated scf accuracy < 0.00594007 Ry iteration # 14 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 5.0 negative rho (up, down): 1.157E-03 0.000E+00 total cpu time spent up to now is 645.8 secs total energy = -683.89555951 Ry Harris-Foulkes estimate = -683.90006532 Ry estimated scf accuracy < 0.01123965 Ry iteration # 15 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 3.0 total cpu time spent up to now is 679.3 secs total energy = -683.94421611 Ry Harris-Foulkes estimate = -683.89584233 Ry estimated scf accuracy < 0.01113743 Ry iteration # 16 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.0 total cpu time spent up to now is 736.9 secs total energy = -683.97254331 Ry Harris-Foulkes estimate = -683.95704264 Ry estimated scf accuracy < 0.00479666 Ry iteration # 17 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.0 negative rho (up, down): 8.612E-05 0.000E+00 total cpu time spent up to now is 788.8 secs total energy = -683.91793151 Ry Harris-Foulkes estimate = -683.97402970 Ry estimated scf accuracy < 0.00757608 Ry iteration # 18 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 5.9 negative rho (up, down): 1.679E-04 0.000E+00 total cpu time spent up to now is 855.3 secs total energy = -683.91504371 Ry Harris-Foulkes estimate = -683.92354283 Ry estimated scf accuracy < 0.00962398 Ry iteration # 19 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 3.0 negative rho (up, down): 1.239E-04 0.000E+00 total cpu time spent up to now is 887.3 secs total energy = -683.92601155 Ry Harris-Foulkes estimate = -683.91533556 Ry estimated scf accuracy < 0.00919934 Ry iteration # 20 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 2.0 negative rho (up, down): 2.882E-04 0.000E+00 total cpu time spent up to now is 913.8 secs total energy = -683.91437651 Ry Harris-Foulkes estimate = -683.92613880 Ry estimated scf accuracy < 0.01005852 Ry iteration # 21 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 3.7 negative rho (up, down): 2.468E-04 0.000E+00 total cpu time spent up to now is 950.3 secs total energy = -683.92879898 Ry Harris-Foulkes estimate = -683.91484325 Ry estimated scf accuracy < 0.01002121 Ry iteration # 22 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 5.0 negative rho (up, down): 1.409E-02 0.000E+00 total cpu time spent up to now is 1004.8 secs total energy = -683.76714186 Ry Harris-Foulkes estimate = -683.99152541 Ry estimated scf accuracy < 0.08836184 Ry iteration # 23 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 5.0 negative rho (up, down): 1.417E-02 0.000E+00 total cpu time spent up to now is 1061.5 secs total energy = -683.83080696 Ry Harris-Foulkes estimate = -683.85242649 Ry estimated scf accuracy < 0.02663697 Ry iteration # 24 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 7.6 negative rho (up, down): 1.605E-02 0.000E+00 total cpu time spent up to now is 1130.6 secs total energy = -683.81399460 Ry Harris-Foulkes estimate = -683.83301046 Ry estimated scf accuracy < 0.01762644 Ry iteration # 25 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.0 negative rho (up, down): 5.727E-03 0.000E+00 total cpu time spent up to now is 1172.3 secs total energy = -683.84669330 Ry Harris-Foulkes estimate = -683.81587276 Ry estimated scf accuracy < 0.01592393 Ry iteration # 26 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 3.0 negative rho (up, down): 5.218E-03 0.000E+00 total cpu time spent up to now is 1208.2 secs total energy = -683.84148275 Ry Harris-Foulkes estimate = -683.84750634 Ry estimated scf accuracy < 0.01352919 Ry iteration # 27 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 3.0 negative rho (up, down): 2.021E-03 0.000E+00 total cpu time spent up to now is 1241.0 secs total energy = -683.85987408 Ry Harris-Foulkes estimate = -683.84202402 Ry estimated scf accuracy < 0.01277461 Ry iteration # 28 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 3.0 negative rho (up, down): 2.640E-03 0.000E+00 total cpu time spent up to now is 1273.6 secs total energy = -683.85002520 Ry Harris-Foulkes estimate = -683.86033633 Ry estimated scf accuracy < 0.01133447 Ry iteration # 29 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 3.0 negative rho (up, down): 1.665E-03 0.000E+00 total cpu time spent up to now is 1306.8 secs total energy = -683.85583583 Ry Harris-Foulkes estimate = -683.85057153 Ry estimated scf accuracy < 0.01124819 Ry iteration # 30 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 2.0 negative rho (up, down): 6.767E-03 0.000E+00 total cpu time spent up to now is 1333.4 secs total energy = -683.79926236 Ry Harris-Foulkes estimate = -683.85599771 Ry estimated scf accuracy < 0.01048504 Ry iteration # 31 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.0 total cpu time spent up to now is 1382.5 secs total energy = -683.91195855 Ry Harris-Foulkes estimate = -683.80733892 Ry estimated scf accuracy < 0.00820901 Ry iteration # 32 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.9 negative rho (up, down): 7.078E-06 0.000E+00 total cpu time spent up to now is 1439.0 secs total energy = -683.92676832 Ry Harris-Foulkes estimate = -683.95004253 Ry estimated scf accuracy < 0.00779668 Ry iteration # 33 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 6.9 negative rho (up, down): 9.808E-04 0.000E+00 total cpu time spent up to now is 1507.7 secs total energy = -683.89961779 Ry Harris-Foulkes estimate = -683.92979872 Ry estimated scf accuracy < 0.00303486 Ry iteration # 34 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.8 total cpu time spent up to now is 1559.3 secs total energy = -683.95289767 Ry Harris-Foulkes estimate = -683.91002222 Ry estimated scf accuracy < 0.00388085 Ry iteration # 35 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.0 negative rho (up, down): 2.882E-06 0.000E+00 total cpu time spent up to now is 1607.6 secs total energy = -683.94176892 Ry Harris-Foulkes estimate = -683.96399950 Ry estimated scf accuracy < 0.00536808 Ry iteration # 36 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 7.4 negative rho (up, down): 1.134E-05 0.000E+00 total cpu time spent up to now is 1670.9 secs total energy = -683.91849561 Ry Harris-Foulkes estimate = -683.94655405 Ry estimated scf accuracy < 0.00940217 Ry iteration # 37 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 5.9 total cpu time spent up to now is 1727.3 secs total energy = -683.94568155 Ry Harris-Foulkes estimate = -683.92531972 Ry estimated scf accuracy < 0.00777877 Ry iteration # 38 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.0 negative rho (up, down): 6.805E-04 0.000E+00 total cpu time spent up to now is 1770.8 secs total energy = -683.90590406 Ry Harris-Foulkes estimate = -683.94711713 Ry estimated scf accuracy < 0.00701004 Ry iteration # 39 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 6.0 negative rho (up, down): 3.184E-03 0.000E+00 total cpu time spent up to now is 1830.7 secs total energy = -683.84067180 Ry Harris-Foulkes estimate = -683.96527488 Ry estimated scf accuracy < 0.07474789 Ry iteration # 40 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 5.0 negative rho (up, down): 1.005E-04 0.000E+00 total cpu time spent up to now is 1887.1 secs total energy = -683.92326584 Ry Harris-Foulkes estimate = -683.89171941 Ry estimated scf accuracy < 0.02990118 Ry iteration # 41 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.0 negative rho (up, down): 2.558E-02 0.000E+00 total cpu time spent up to now is 1937.4 secs total energy = -683.77329071 Ry Harris-Foulkes estimate = -683.93151585 Ry estimated scf accuracy < 0.03891889 Ry iteration # 42 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 5.0 negative rho (up, down): 2.992E-02 0.000E+00 total cpu time spent up to now is 1995.3 secs total energy = -683.79429081 Ry Harris-Foulkes estimate = -683.81129959 Ry estimated scf accuracy < 0.02212025 Ry iteration # 43 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 7.2 negative rho (up, down): 1.672E-02 0.000E+00 total cpu time spent up to now is 2059.2 secs total energy = -683.81528954 Ry Harris-Foulkes estimate = -683.79686486 Ry estimated scf accuracy < 0.01946580 Ry iteration # 44 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.0 negative rho (up, down): 1.269E-02 0.000E+00 total cpu time spent up to now is 2097.9 secs total energy = -683.81932956 Ry Harris-Foulkes estimate = -683.81591617 Ry estimated scf accuracy < 0.01673821 Ry iteration # 45 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.0 negative rho (up, down): 6.757E-03 0.000E+00 total cpu time spent up to now is 2136.2 secs total energy = -683.83645856 Ry Harris-Foulkes estimate = -683.81993472 Ry estimated scf accuracy < 0.01458324 Ry iteration # 46 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 3.0 negative rho (up, down): 7.113E-03 0.000E+00 total cpu time spent up to now is 2168.3 secs total energy = -683.83152158 Ry Harris-Foulkes estimate = -683.83681476 Ry estimated scf accuracy < 0.01275287 Ry iteration # 47 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 3.9 negative rho (up, down): 1.978E-02 0.000E+00 total cpu time spent up to now is 2206.3 secs total energy = -683.78377090 Ry Harris-Foulkes estimate = -683.83245552 Ry estimated scf accuracy < 0.01070674 Ry iteration # 48 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.0 negative rho (up, down): 2.108E-02 0.000E+00 total cpu time spent up to now is 2257.6 secs total energy = -683.75908253 Ry Harris-Foulkes estimate = -683.79787753 Ry estimated scf accuracy < 0.02658242 Ry iteration # 49 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.42E-06, avg # of iterations = 20.0 negative rho (up, down): 6.822E-04 0.000E+00 total cpu time spent up to now is 2352.0 secs total energy = -683.93628074 Ry Harris-Foulkes estimate = -683.93506411 Ry estimated scf accuracy < 0.08000382 Ry iteration # 50 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.4 total cpu time spent up to now is 2401.9 secs total energy = -683.94351876 Ry Harris-Foulkes estimate = -683.94673341 Ry estimated scf accuracy < 0.03494885 Ry iteration # 51 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.7 total cpu time spent up to now is 2453.5 secs total energy = -683.95957560 Ry Harris-Foulkes estimate = -683.96001429 Ry estimated scf accuracy < 0.01078308 Ry iteration # 52 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 5.2 negative rho (up, down): 9.144E-04 0.000E+00 total cpu time spent up to now is 2508.1 secs total energy = -683.89311519 Ry Harris-Foulkes estimate = -683.96574059 Ry estimated scf accuracy < 0.02047309 Ry iteration # 53 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 5.0 negative rho (up, down): 3.046E-04 0.000E+00 total cpu time spent up to now is 2561.8 secs total energy = -683.92156258 Ry Harris-Foulkes estimate = -683.91475552 Ry estimated scf accuracy < 0.01502581 Ry iteration # 54 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 2.1 negative rho (up, down): 2.431E-05 0.000E+00 total cpu time spent up to now is 2593.2 secs total energy = -683.93492592 Ry Harris-Foulkes estimate = -683.92183137 Ry estimated scf accuracy < 0.01460414 Ry iteration # 55 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 7.1 negative rho (up, down): 1.637E-04 0.000E+00 total cpu time spent up to now is 2661.0 secs total energy = -683.93219165 Ry Harris-Foulkes estimate = -683.93681454 Ry estimated scf accuracy < 0.01565049 Ry iteration # 56 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 3.0 negative rho (up, down): 1.402E-03 0.000E+00 total cpu time spent up to now is 2698.4 secs total energy = -683.91950985 Ry Harris-Foulkes estimate = -683.93296054 Ry estimated scf accuracy < 0.02065401 Ry iteration # 57 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.1 negative rho (up, down): 1.344E-06 0.000E+00 total cpu time spent up to now is 2745.5 secs total energy = -683.93239232 Ry Harris-Foulkes estimate = -683.92133063 Ry estimated scf accuracy < 0.02355357 Ry iteration # 58 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.0 negative rho (up, down): 2.601E-04 0.000E+00 total cpu time spent up to now is 2795.7 secs total energy = -683.90517440 Ry Harris-Foulkes estimate = -683.94151325 Ry estimated scf accuracy < 0.02148595 Ry iteration # 59 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.0 negative rho (up, down): 7.450E-03 0.000E+00 total cpu time spent up to now is 2843.6 secs total energy = -683.83857855 Ry Harris-Foulkes estimate = -683.90787647 Ry estimated scf accuracy < 0.01801622 Ry iteration # 60 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.9 negative rho (up, down): 1.694E-02 0.000E+00 total cpu time spent up to now is 2898.0 secs total energy = -683.76867460 Ry Harris-Foulkes estimate = -683.85059749 Ry estimated scf accuracy < 0.01803398 Ry iteration # 61 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 5.0 negative rho (up, down): 2.153E-02 0.000E+00 total cpu time spent up to now is 2947.7 secs total energy = -683.81855122 Ry Harris-Foulkes estimate = -683.77699730 Ry estimated scf accuracy < 0.01928599 Ry iteration # 62 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 7.7 total cpu time spent up to now is 3014.7 secs total energy = -683.90306683 Ry Harris-Foulkes estimate = -683.82163417 Ry estimated scf accuracy < 0.01868394 Ry iteration # 63 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 5.0 negative rho (up, down): 2.392E-04 0.000E+00 total cpu time spent up to now is 3070.6 secs total energy = -683.87389189 Ry Harris-Foulkes estimate = -683.93750659 Ry estimated scf accuracy < 0.01362027 Ry iteration # 64 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.6 negative rho (up, down): 1.005E-02 0.000E+00 total cpu time spent up to now is 3119.1 secs total energy = -683.78050893 Ry Harris-Foulkes estimate = -683.88022273 Ry estimated scf accuracy < 0.01671737 Ry iteration # 65 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.2 negative rho (up, down): 2.773E-02 0.000E+00 total cpu time spent up to now is 3172.1 secs total energy = -683.72572996 Ry Harris-Foulkes estimate = -683.79718351 Ry estimated scf accuracy < 0.01216001 Ry iteration # 66 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.42E-06, avg # of iterations = 20.0 negative rho (up, down): 5.573E-03 0.000E+00 total cpu time spent up to now is 3294.9 secs total energy = -683.67973590 Ry Harris-Foulkes estimate = -683.95159903 Ry estimated scf accuracy < 0.14951364 Ry iteration # 67 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 5.3 negative rho (up, down): 1.111E-04 0.000E+00 total cpu time spent up to now is 3353.3 secs total energy = -683.91079801 Ry Harris-Foulkes estimate = -683.86398537 Ry estimated scf accuracy < 0.01923949 Ry iteration # 68 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.8 negative rho (up, down): 3.703E-04 0.000E+00 total cpu time spent up to now is 3416.4 secs total energy = -683.91504916 Ry Harris-Foulkes estimate = -683.92403433 Ry estimated scf accuracy < 0.02435655 Ry iteration # 69 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.42E-06, avg # of iterations = 6.6 negative rho (up, down): 2.051E-01 0.000E+00 total cpu time spent up to now is 3522.7 secs total energy = -683.21426145 Ry Harris-Foulkes estimate = -684.06697508 Ry estimated scf accuracy < 0.37972471 Ry iteration # 70 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 8.1 negative rho (up, down): 1.256E-01 0.000E+00 total cpu time spent up to now is 3616.0 secs total energy = -683.69930782 Ry Harris-Foulkes estimate = -683.65839122 Ry estimated scf accuracy < 0.05028612 Ry iteration # 71 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 7.3 negative rho (up, down): 7.148E-02 0.000E+00 total cpu time spent up to now is 3676.4 secs total energy = -683.73906876 Ry Harris-Foulkes estimate = -683.70203600 Ry estimated scf accuracy < 0.03458301 Ry iteration # 72 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 5.3 negative rho (up, down): 3.498E-02 0.000E+00 total cpu time spent up to now is 3733.7 secs total energy = -683.77655682 Ry Harris-Foulkes estimate = -683.74099129 Ry estimated scf accuracy < 0.02339403 Ry iteration # 73 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.2 negative rho (up, down): 1.547E-02 0.000E+00 total cpu time spent up to now is 3781.0 secs total energy = -683.80412220 Ry Harris-Foulkes estimate = -683.77804952 Ry estimated scf accuracy < 0.01629175 Ry iteration # 74 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.0 negative rho (up, down): 4.411E-03 0.000E+00 total cpu time spent up to now is 3826.2 secs total energy = -683.84353630 Ry Harris-Foulkes estimate = -683.80521456 Ry estimated scf accuracy < 0.01185073 Ry iteration # 75 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 3.3 negative rho (up, down): 8.451E-03 0.000E+00 total cpu time spent up to now is 3883.6 secs total energy = -683.82043547 Ry Harris-Foulkes estimate = -683.84492232 Ry estimated scf accuracy < 0.00892058 Ry iteration # 76 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.6 negative rho (up, down): 4.498E-03 0.000E+00 total cpu time spent up to now is 3945.0 secs total energy = -683.85504459 Ry Harris-Foulkes estimate = -683.82578350 Ry estimated scf accuracy < 0.01675426 Ry iteration # 77 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 5.2 negative rho (up, down): 1.744E-03 0.000E+00 total cpu time spent up to now is 3997.2 secs total energy = -683.87623284 Ry Harris-Foulkes estimate = -683.85618783 Ry estimated scf accuracy < 0.02267411 Ry iteration # 78 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 3.4 negative rho (up, down): 4.133E-04 0.000E+00 total cpu time spent up to now is 4038.3 secs total energy = -683.90055309 Ry Harris-Foulkes estimate = -683.87724495 Ry estimated scf accuracy < 0.02976842 Ry iteration # 79 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 5.9 negative rho (up, down): 3.131E-04 0.000E+00 total cpu time spent up to now is 4099.7 secs total energy = -683.89972171 Ry Harris-Foulkes estimate = -683.90203787 Ry estimated scf accuracy < 0.02839636 Ry iteration # 80 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 3.0 negative rho (up, down): 5.263E-06 0.000E+00 total cpu time spent up to now is 4150.8 secs total energy = -683.93259693 Ry Harris-Foulkes estimate = -683.90037900 Ry estimated scf accuracy < 0.03138014 Ry iteration # 81 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 5.3 negative rho (up, down): 2.370E-03 0.000E+00 total cpu time spent up to now is 4207.4 secs total energy = -683.93402719 Ry Harris-Foulkes estimate = -683.96439533 Ry estimated scf accuracy < 0.05281553 Ry iteration # 82 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 4.9 negative rho (up, down): 1.511E-02 0.000E+00 total cpu time spent up to now is 4271.1 secs total energy = -683.95091912 Ry Harris-Foulkes estimate = -683.94231130 Ry estimated scf accuracy < 0.07429429 Ry iteration # 83 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.42E-06, avg # of iterations = 6.7 negative rho (up, down): 1.887E-01 0.000E+00 total cpu time spent up to now is 4332.1 secs total energy = -684.16323647 Ry Harris-Foulkes estimate = -683.99306359 Ry estimated scf accuracy < 0.39446911 Ry iteration # 84 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 13.2 negative rho (up, down): 4.888E+01 0.000E+00 total cpu time spent up to now is 4452.7 secs total energy = -613.44160770 Ry Harris-Foulkes estimate = -687.43967848 Ry estimated scf accuracy < 225.46757327 Ry iteration # 85 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 14.2 negative rho (up, down): 5.599E+01 0.000E+00 total cpu time spent up to now is 4581.4 secs total energy = -619.01332459 Ry Harris-Foulkes estimate = -720.59889729 Ry estimated scf accuracy < 11217.40104879 Ry iteration # 86 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 15.3 negative rho (up, down): 4.187E+01 0.000E+00 total cpu time spent up to now is 4712.5 secs total energy = -684.31768173 Ry Harris-Foulkes estimate = -684.07092180 Ry estimated scf accuracy < 997.62336788 Ry iteration # 87 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.42E-06, avg # of iterations = 14.3 negative rho (up, down): 4.132E+01 0.000E+00 total cpu time spent up to now is 4810.2 secs total energy = -687.65995779 Ry Harris-Foulkes estimate = -685.86893483 Ry estimated scf accuracy < 862.19837008 Ry iteration # 88 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 15.4 negative rho (up, down): 4.298E+01 0.000E+00 total cpu time spent up to now is 4911.9 secs total energy = -689.87901492 Ry Harris-Foulkes estimate = -692.73499942 Ry estimated scf accuracy < 5910.75054358 Ry iteration # 89 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 15.0 negative rho (up, down): 3.678E+01 0.000E+00 total cpu time spent up to now is 5017.6 secs total energy = -692.29998384 Ry Harris-Foulkes estimate = -694.66353809 Ry estimated scf accuracy < 5833.68340707 Ry iteration # 90 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 16.2 negative rho (up, down): 4.200E+01 0.000E+00 total cpu time spent up to now is 5121.5 secs total energy = -683.20867238 Ry Harris-Foulkes estimate = -696.76372819 Ry estimated scf accuracy < 6627.83872454 Ry iteration # 91 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.42E-06, avg # of iterations = 19.6 negative rho (up, down): 2.670E+01 0.000E+00 total cpu time spent up to now is 5229.6 secs total energy = -688.60907645 Ry Harris-Foulkes estimate = -689.85491093 Ry estimated scf accuracy < 233.73036991 Ry iteration # 92 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 8.9 negative rho (up, down): 4.991E+01 0.000E+00 total cpu time spent up to now is 5336.6 secs total energy = -665.23540654 Ry Harris-Foulkes estimate = -695.84138866 Ry estimated scf accuracy < 5013.48564261 Ry iteration # 93 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.42E-06, avg # of iterations = 19.8 negative rho (up, down): 2.869E+01 0.000E+00 total cpu time spent up to now is 5520.9 secs total energy = -662.38273099 Ry Harris-Foulkes estimate = -693.78781864 Ry estimated scf accuracy < 4543.26617262 Ry iteration # 94 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.42E-06, avg # of iterations = 19.8 negative rho (up, down): 3.024E+01 0.000E+00 total cpu time spent up to now is 5687.1 secs total energy = -671.09680592 Ry Harris-Foulkes estimate = -690.83148154 Ry estimated scf accuracy < 2576.83273672 Ry iteration # 95 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.42E-06, avg # of iterations = 19.8 negative rho (up, down): 2.655E+01 0.000E+00 total cpu time spent up to now is 5840.5 secs total energy = -664.87559582 Ry Harris-Foulkes estimate = -692.18436213 Ry estimated scf accuracy < 914.15138087 Ry iteration # 96 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 16.3 negative rho (up, down): 4.087E+01 0.000E+00 total cpu time spent up to now is 5948.4 secs total energy = -563.75861366 Ry Harris-Foulkes estimate = -773.04345008 Ry estimated scf accuracy < 63152.19605874 Ry iteration # 97 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 17.0 negative rho (up, down): 2.412E+01 0.000E+00 total cpu time spent up to now is 6069.5 secs total energy = -685.24277247 Ry Harris-Foulkes estimate = -686.93985124 Ry estimated scf accuracy < 24.04913930 Ry iteration # 98 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.42E-06, avg # of iterations = 16.7 negative rho (up, down): 1.414E+01 0.000E+00 total cpu time spent up to now is 6193.2 secs total energy = -684.47722717 Ry Harris-Foulkes estimate = -686.07243362 Ry estimated scf accuracy < 23.22100730 Ry iteration # 99 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.42E-06, avg # of iterations = 15.2 negative rho (up, down): 3.110E+01 0.000E+00 total cpu time spent up to now is 6297.5 secs total energy = -669.20193377 Ry Harris-Foulkes estimate = -690.96323450 Ry estimated scf accuracy < 3700.42895300 Ry iteration #100 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.42E-06, avg # of iterations = 15.2 negative rho (up, down): 1.854E+01 0.000E+00 total cpu time spent up to now is 6402.4 secs total energy = -684.81187182 Ry Harris-Foulkes estimate = -687.85076786 Ry estimated scf accuracy < 42.78306926 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file MnClO3.save init_run : 13.80s CPU 24.08s WALL ( 1 calls) electrons : 6271.22s CPU 6341.09s WALL ( 1 calls) Called by init_run: wfcinit : 7.40s CPU 8.00s WALL ( 1 calls) potinit : 1.02s CPU 3.37s WALL ( 1 calls) Called by electrons: c_bands : 5623.98s CPU 5686.50s WALL ( 100 calls) sum_band : 482.12s CPU 486.61s WALL ( 100 calls) v_of_rho : 7.45s CPU 9.05s WALL ( 101 calls) v_h : 0.38s CPU 0.44s WALL ( 101 calls) v_xc : 7.07s CPU 8.07s WALL ( 101 calls) newd : 144.92s CPU 145.52s WALL ( 101 calls) mix_rho : 9.90s CPU 11.09s WALL ( 100 calls) Called by c_bands: init_us_2 : 3.96s CPU 5.37s WALL ( 6030 calls) cegterg : 5539.41s CPU 5601.09s WALL ( 3002 calls) Called by sum_band: sum_band:bec : 28.91s CPU 29.34s WALL ( 3000 calls) addusdens : 74.59s CPU 74.85s WALL ( 100 calls) Called by *egterg: h_psi : 2221.91s CPU 2245.80s WALL ( 23219 calls) s_psi : 251.45s CPU 252.13s WALL ( 23219 calls) g_psi : 5.99s CPU 5.93s WALL ( 20187 calls) cdiaghg : 1980.55s CPU 1979.44s WALL ( 23189 calls) cegterg:over : 505.87s CPU 503.64s WALL ( 20187 calls) cegterg:upda : 183.44s CPU 187.05s WALL ( 20187 calls) cegterg:last : 142.12s CPU 143.19s WALL ( 5089 calls) Called by h_psi: h_psi:vloc : 1709.77s CPU 1726.07s WALL ( 23219 calls) h_psi:vnl : 507.67s CPU 513.39s WALL ( 23219 calls) add_vuspsi : 203.42s CPU 211.45s WALL ( 23219 calls) General routines calbec : 368.16s CPU 365.83s WALL ( 26219 calls) fft : 24.25s CPU 26.36s WALL ( 3123 calls) ffts : 0.46s CPU 0.49s WALL ( 804 calls) fftw : 1728.49s CPU 1678.17s WALL ( 5741092 calls) interpolate : 2.77s CPU 2.85s WALL ( 804 calls) davcio : 0.01s CPU 1.48s WALL ( 48 calls) Parallel routines fft_scatter : 1184.14s CPU 1152.19s WALL ( 5745019 calls) PWSCF : 1h44m CPU 1h46m WALL This run was terminated on: 21:49:52 28Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=