Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15: 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 88 47 13 6788 2591 378 Max 89 48 16 6799 2614 383 Sum 3197 1693 471 244535 93655 13693 bravais-lattice index = 14 lattice parameter (alat) = 9.5280 a.u. unit-cell volume = 1527.9354 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 448.0000 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)= 9.528031 celldm(2)= 1.000000 celldm(3)= 1.785218 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.144713 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.144713 0.989474 0.000000 ) a(3) = ( 0.000000 0.000000 1.785218 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.146252 -0.000000 ) b(2) = ( 0.000000 1.010638 -0.000000 ) b(3) = ( 0.000000 0.000000 0.560156 ) PseudoPot. # 1 for Tc read from file: /users/gautes/Pseudo/Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20e1f658a7aa6a4afb3e3f899e3635d1 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 1231 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Tc 15.00 98.00000 Tc( 1.00) Al 3.00 26.98150 Al( 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 [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 ) ( 0.8926090 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8926090 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1867186), wk = 0.0266667 k( 3) = ( 0.0000000 0.2021277 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2021277 0.1867186), wk = 0.0533333 k( 5) = ( 0.0000000 0.4042553 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4042553 0.1867186), wk = 0.0533333 k( 7) = ( 0.2000000 0.0292505 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0292505 0.1867186), wk = 0.0533333 k( 9) = ( 0.2000000 0.2313781 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2313781 0.1867186), wk = 0.0533333 k( 11) = ( 0.2000000 0.4335058 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4335058 0.1867186), wk = 0.0533333 k( 13) = ( 0.2000000 -0.3750048 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.3750048 0.1867186), wk = 0.0533333 k( 15) = ( 0.2000000 -0.1728772 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.1728772 0.1867186), wk = 0.0533333 k( 17) = ( 0.4000000 0.0585010 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0585010 0.1867186), wk = 0.0533333 k( 19) = ( 0.4000000 0.2606286 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2606286 0.1867186), wk = 0.0533333 k( 21) = ( 0.4000000 0.4627563 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4627563 0.1867186), wk = 0.0533333 k( 23) = ( 0.4000000 -0.3457544 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.3457544 0.1867186), wk = 0.0533333 k( 25) = ( 0.4000000 -0.1436267 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.1436267 0.1867186), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 25) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 Dense grid: 244535 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 93655 G-vectors FFT dimensions: ( 48, 48, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.82 Mb ( 668, 80) NL pseudopotentials 2.43 Mb ( 334, 476) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.05 Mb ( 6791) G-vector shells 0.03 Mb ( 3367) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.26 Mb ( 668, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.16 Mb ( 476, 2, 80) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 65.97155, renormalised to 66.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 10.8 secs per-process dynamical memory: 57.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 1.446E-02 0.000E+00 total cpu time spent up to now is 23.0 secs total energy = -386.87984484 Ry Harris-Foulkes estimate = -388.91437679 Ry estimated scf accuracy < 2.61276848 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 5.0 negative rho (up, down): 5.882E+01 0.000E+00 total cpu time spent up to now is 42.1 secs total energy = -294.83932626 Ry Harris-Foulkes estimate = -723.84523707 Ry estimated scf accuracy < 1211254.20083707 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.8 negative rho (up, down): 8.130E+00 0.000E+00 total cpu time spent up to now is 60.4 secs total energy = -399.31635665 Ry Harris-Foulkes estimate = -399.35632441 Ry estimated scf accuracy < 679.16982117 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 5.0 negative rho (up, down): 6.448E+01 0.000E+00 total cpu time spent up to now is 78.8 secs total energy = -251.96270567 Ry Harris-Foulkes estimate = -675.94169650 Ry estimated scf accuracy < 1194302.08731038 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.4 negative rho (up, down): 6.476E+00 0.000E+00 total cpu time spent up to now is 96.4 secs total energy = -376.95134502 Ry Harris-Foulkes estimate = -398.72702448 Ry estimated scf accuracy < 1412.41925752 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 5.0 negative rho (up, down): 6.476E+01 0.000E+00 total cpu time spent up to now is 114.0 secs total energy = -233.60599777 Ry Harris-Foulkes estimate = -676.70494806 Ry estimated scf accuracy < 1195067.56765182 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.2 negative rho (up, down): 4.934E+00 0.000E+00 total cpu time spent up to now is 131.0 secs total energy = -366.52139783 Ry Harris-Foulkes estimate = -399.97248577 Ry estimated scf accuracy < 6458.14158628 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 5.0 negative rho (up, down): 6.447E+01 0.000E+00 total cpu time spent up to now is 149.6 secs total energy = -230.08391001 Ry Harris-Foulkes estimate = -671.10642762 Ry estimated scf accuracy < 1193281.06091765 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.3 negative rho (up, down): 6.889E+00 0.000E+00 total cpu time spent up to now is 167.2 secs total energy = -414.16426190 Ry Harris-Foulkes estimate = -407.08725398 Ry estimated scf accuracy < 93316.88447013 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 5.0 negative rho (up, down): 6.365E+01 0.000E+00 total cpu time spent up to now is 186.0 secs total energy = -520.39573773 Ry Harris-Foulkes estimate = -597.38956088 Ry estimated scf accuracy < 1161356.52248865 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 3.0 negative rho (up, down): 8.004E+01 0.000E+00 total cpu time spent up to now is 199.8 secs total energy = -810.83812460 Ry Harris-Foulkes estimate = -545.34399748 Ry estimated scf accuracy < 1121668.13787842 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 9.014E+01 0.000E+00 total cpu time spent up to now is 213.5 secs total energy = -2190.27850188 Ry Harris-Foulkes estimate = -824.40802373 Ry estimated scf accuracy < 1238712.41292161 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.2 negative rho (up, down): 9.939E+01 0.000E+00 total cpu time spent up to now is 231.4 secs total energy = -1225.23358500 Ry Harris-Foulkes estimate = -2303.64502702 Ry estimated scf accuracy < 1417162.87083195 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 3.7 negative rho (up, down): 9.977E+01 0.000E+00 total cpu time spent up to now is 247.8 secs total energy = -985.82824915 Ry Harris-Foulkes estimate = -1243.38654012 Ry estimated scf accuracy < 1340933.78963634 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 9.785E+01 0.000E+00 total cpu time spent up to now is 263.7 secs total energy = -865.74548026 Ry Harris-Foulkes estimate = -1012.54037171 Ry estimated scf accuracy < 1289593.25945861 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 9.561E+01 0.000E+00 total cpu time spent up to now is 277.7 secs total energy = -769.27105003 Ry Harris-Foulkes estimate = -940.24443184 Ry estimated scf accuracy < 1269006.09311880 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 9.491E+01 0.000E+00 total cpu time spent up to now is 293.2 secs total energy = -305.25550113 Ry Harris-Foulkes estimate = -774.36492021 Ry estimated scf accuracy < 1214593.65203527 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.8 negative rho (up, down): 5.150E+01 0.000E+00 total cpu time spent up to now is 311.5 secs total energy = 1042.76111528 Ry Harris-Foulkes estimate = -455.52978715 Ry estimated scf accuracy < 371416.05585558 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 9.1 negative rho (up, down): 5.202E+01 0.000E+00 total cpu time spent up to now is 336.9 secs total energy = -4271.87224866 Ry Harris-Foulkes estimate = -6932.09690721 Ry estimated scf accuracy < 1440471.99310849 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 5.0 negative rho (up, down): 8.778E+01 0.000E+00 total cpu time spent up to now is 357.5 secs total energy = -2662.49519897 Ry Harris-Foulkes estimate = -4294.24620546 Ry estimated scf accuracy < 1434658.84851305 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.1 negative rho (up, down): 9.860E+01 0.000E+00 total cpu time spent up to now is 374.5 secs total energy = -1170.88195793 Ry Harris-Foulkes estimate = -2675.02517514 Ry estimated scf accuracy < 1421724.37450471 Ry iteration # 22 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 9.804E+01 0.000E+00 total cpu time spent up to now is 391.0 secs total energy = 883.50824855 Ry Harris-Foulkes estimate = -1218.50786146 Ry estimated scf accuracy < 1328970.07066569 Ry iteration # 23 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.2 negative rho (up, down): 3.271E+01 0.000E+00 total cpu time spent up to now is 409.6 secs total energy = -928.23675917 Ry Harris-Foulkes estimate = -1501.25187641 Ry estimated scf accuracy < 1370784.97051927 Ry iteration # 24 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.1 negative rho (up, down): 7.670E+01 0.000E+00 total cpu time spent up to now is 427.4 secs total energy = -513.86418014 Ry Harris-Foulkes estimate = -1013.07619759 Ry estimated scf accuracy < 1284635.85340885 Ry iteration # 25 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.2 negative rho (up, down): 8.126E+01 0.000E+00 total cpu time spent up to now is 445.0 secs total energy = -599.50668066 Ry Harris-Foulkes estimate = -597.64625152 Ry estimated scf accuracy < 1130737.43057800 Ry iteration # 26 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 3.2 negative rho (up, down): 8.841E+01 0.000E+00 total cpu time spent up to now is 459.5 secs total energy = -662.53430784 Ry Harris-Foulkes estimate = -603.19565043 Ry estimated scf accuracy < 1136735.42940358 Ry iteration # 27 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 3.0 negative rho (up, down): 8.846E+01 0.000E+00 total cpu time spent up to now is 472.9 secs total energy = -843.49282968 Ry Harris-Foulkes estimate = -710.42830142 Ry estimated scf accuracy < 1190404.64791091 Ry iteration # 28 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 8.947E+01 0.000E+00 total cpu time spent up to now is 488.2 secs total energy = -641.63064481 Ry Harris-Foulkes estimate = -884.31611732 Ry estimated scf accuracy < 1245156.38323531 Ry iteration # 29 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 8.993E+01 0.000E+00 total cpu time spent up to now is 504.4 secs total energy = -677.46600948 Ry Harris-Foulkes estimate = -667.53691384 Ry estimated scf accuracy < 1163893.17591368 Ry iteration # 30 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 3.0 negative rho (up, down): 9.084E+01 0.000E+00 total cpu time spent up to now is 516.5 secs total energy = -847.11006030 Ry Harris-Foulkes estimate = -690.64216328 Ry estimated scf accuracy < 1182882.65309383 Ry iteration # 31 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 1.027E+02 0.000E+00 total cpu time spent up to now is 531.9 secs total energy = -4528.54806079 Ry Harris-Foulkes estimate = -934.79822069 Ry estimated scf accuracy < 1262895.46794981 Ry iteration # 32 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 5.1 negative rho (up, down): 1.017E+02 0.000E+00 total cpu time spent up to now is 554.2 secs total energy = -2425.23096129 Ry Harris-Foulkes estimate = -5487.14367179 Ry estimated scf accuracy < 1436767.04483344 Ry iteration # 33 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 5.0 negative rho (up, down): 1.069E+02 0.000E+00 total cpu time spent up to now is 574.7 secs total energy = -1847.68381717 Ry Harris-Foulkes estimate = -2465.51980448 Ry estimated scf accuracy < 1403334.86520799 Ry iteration # 34 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 1.132E+02 0.000E+00 total cpu time spent up to now is 591.7 secs total energy = -1394.00826950 Ry Harris-Foulkes estimate = -1853.12319475 Ry estimated scf accuracy < 1373859.55433601 Ry iteration # 35 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.3 negative rho (up, down): 1.039E+02 0.000E+00 total cpu time spent up to now is 610.3 secs total energy = 1201.20409494 Ry Harris-Foulkes estimate = -1454.29399773 Ry estimated scf accuracy < 1276121.03614051 Ry iteration # 36 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 8.1 negative rho (up, down): 3.267E+01 0.000E+00 total cpu time spent up to now is 639.8 secs total energy = -1940.66199745 Ry Harris-Foulkes estimate = -1836.04668076 Ry estimated scf accuracy < 1373382.34630568 Ry iteration # 37 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 5.3 negative rho (up, down): 8.096E+01 0.000E+00 total cpu time spent up to now is 660.9 secs total energy = -1060.84425752 Ry Harris-Foulkes estimate = -2041.11463886 Ry estimated scf accuracy < 1405005.01991099 Ry iteration # 38 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.1 negative rho (up, down): 9.222E+01 0.000E+00 total cpu time spent up to now is 680.2 secs total energy = -666.40876360 Ry Harris-Foulkes estimate = -1117.00911133 Ry estimated scf accuracy < 1290142.36269615 Ry iteration # 39 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 8.699E+01 0.000E+00 total cpu time spent up to now is 697.7 secs total energy = -665.11412851 Ry Harris-Foulkes estimate = -781.78903475 Ry estimated scf accuracy < 1133844.90692998 Ry iteration # 40 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.3 negative rho (up, down): 8.836E+01 0.000E+00 total cpu time spent up to now is 715.8 secs total energy = -718.61216133 Ry Harris-Foulkes estimate = -751.06801178 Ry estimated scf accuracy < 1170525.84380100 Ry iteration # 41 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.2 negative rho (up, down): 9.156E+01 0.000E+00 total cpu time spent up to now is 734.1 secs total energy = -725.13325123 Ry Harris-Foulkes estimate = -735.08750837 Ry estimated scf accuracy < 1204008.82312003 Ry iteration # 42 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 3.5 negative rho (up, down): 9.361E+01 0.000E+00 total cpu time spent up to now is 748.7 secs total energy = 26.75634912 Ry Harris-Foulkes estimate = -749.96846913 Ry estimated scf accuracy < 1209048.08281021 Ry iteration # 43 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 5.535E+01 0.000E+00 total cpu time spent up to now is 767.2 secs total energy = -1058.11901447 Ry Harris-Foulkes estimate = -903.42351956 Ry estimated scf accuracy < 1244562.17017785 Ry iteration # 44 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.1 negative rho (up, down): 8.365E+01 0.000E+00 total cpu time spent up to now is 785.4 secs total energy = -751.65587227 Ry Harris-Foulkes estimate = -1078.16256698 Ry estimated scf accuracy < 1297652.97056926 Ry iteration # 45 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.1 negative rho (up, down): 9.159E+01 0.000E+00 total cpu time spent up to now is 805.2 secs total energy = -1013.22107641 Ry Harris-Foulkes estimate = -954.65001678 Ry estimated scf accuracy < 1246478.89382011 Ry iteration # 46 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 9.804E+01 0.000E+00 total cpu time spent up to now is 822.4 secs total energy = -1114.15394997 Ry Harris-Foulkes estimate = -1092.78470993 Ry estimated scf accuracy < 1284170.32149519 Ry iteration # 47 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 3.0 negative rho (up, down): 1.018E+02 0.000E+00 total cpu time spent up to now is 836.7 secs total energy = -1267.27117307 Ry Harris-Foulkes estimate = -1119.36071247 Ry estimated scf accuracy < 1281549.86184964 Ry iteration # 48 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.1 negative rho (up, down): 1.029E+02 0.000E+00 total cpu time spent up to now is 854.8 secs total energy = -1470.90305666 Ry Harris-Foulkes estimate = -1373.60169158 Ry estimated scf accuracy < 1328955.66723617 Ry iteration # 49 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 1.054E+02 0.000E+00 total cpu time spent up to now is 871.7 secs total energy = -1201.68340617 Ry Harris-Foulkes estimate = -1511.87868236 Ry estimated scf accuracy < 1359673.82189255 Ry iteration # 50 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.7 negative rho (up, down): 1.051E+02 0.000E+00 total cpu time spent up to now is 891.4 secs total energy = 1210.94387109 Ry Harris-Foulkes estimate = -1282.41472139 Ry estimated scf accuracy < 1303039.62333841 Ry iteration # 51 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 5.0 negative rho (up, down): 3.427E+01 0.000E+00 total cpu time spent up to now is 912.6 secs total energy = -1057.50345747 Ry Harris-Foulkes estimate = -1837.62977153 Ry estimated scf accuracy < 1386333.23777688 Ry iteration # 52 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.8 negative rho (up, down): 7.661E+01 0.000E+00 total cpu time spent up to now is 933.0 secs total energy = -526.88389484 Ry Harris-Foulkes estimate = -1115.78331228 Ry estimated scf accuracy < 1290291.43261711 Ry iteration # 53 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.3 negative rho (up, down): 8.248E+01 0.000E+00 total cpu time spent up to now is 952.5 secs total energy = -285.71831098 Ry Harris-Foulkes estimate = -553.78803490 Ry estimated scf accuracy < 1023333.74514776 Ry iteration # 54 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 3.619E+01 0.000E+00 total cpu time spent up to now is 971.0 secs total energy = -489.65345858 Ry Harris-Foulkes estimate = -427.17666689 Ry estimated scf accuracy < 293907.07798691 Ry iteration # 55 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 6.613E+01 0.000E+00 total cpu time spent up to now is 989.8 secs total energy = -551.34785398 Ry Harris-Foulkes estimate = -576.53379999 Ry estimated scf accuracy < 1127641.90579767 Ry iteration # 56 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 7.040E+01 0.000E+00 total cpu time spent up to now is 1008.2 secs total energy = -454.69409474 Ry Harris-Foulkes estimate = -944.67460403 Ry estimated scf accuracy < 1266473.98712972 Ry iteration # 57 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.2 negative rho (up, down): 7.755E+01 0.000E+00 total cpu time spent up to now is 1026.4 secs total energy = -387.01863261 Ry Harris-Foulkes estimate = -488.06896968 Ry estimated scf accuracy < 964657.57951045 Ry iteration # 58 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 5.601E+01 0.000E+00 total cpu time spent up to now is 1044.2 secs total energy = -424.78395463 Ry Harris-Foulkes estimate = -432.40459334 Ry estimated scf accuracy < 403341.82821244 Ry iteration # 59 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.1 negative rho (up, down): 4.873E+01 0.000E+00 total cpu time spent up to now is 1059.8 secs total energy = -370.08277878 Ry Harris-Foulkes estimate = -429.76572929 Ry estimated scf accuracy < 403575.02131438 Ry iteration # 60 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 4.697E+01 0.000E+00 total cpu time spent up to now is 1077.5 secs total energy = -463.18866083 Ry Harris-Foulkes estimate = -441.40872846 Ry estimated scf accuracy < 617742.69586430 Ry iteration # 61 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 6.907E+01 0.000E+00 total cpu time spent up to now is 1096.1 secs total energy = -501.20166011 Ry Harris-Foulkes estimate = -472.97738806 Ry estimated scf accuracy < 940574.71352647 Ry iteration # 62 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 7.941E+01 0.000E+00 total cpu time spent up to now is 1113.2 secs total energy = -694.74818234 Ry Harris-Foulkes estimate = -544.34196351 Ry estimated scf accuracy < 1108586.83336849 Ry iteration # 63 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 3.0 negative rho (up, down): 8.883E+01 0.000E+00 total cpu time spent up to now is 1128.2 secs total energy = -775.26179187 Ry Harris-Foulkes estimate = -713.38591204 Ry estimated scf accuracy < 1204668.41109665 Ry iteration # 64 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 3.0 negative rho (up, down): 9.316E+01 0.000E+00 total cpu time spent up to now is 1141.8 secs total energy = -429.92563453 Ry Harris-Foulkes estimate = -788.22053615 Ry estimated scf accuracy < 1227256.62313555 Ry iteration # 65 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 7.563E+01 0.000E+00 total cpu time spent up to now is 1160.7 secs total energy = -805.60548936 Ry Harris-Foulkes estimate = -838.68789948 Ry estimated scf accuracy < 1215807.70687676 Ry iteration # 66 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.1 negative rho (up, down): 8.814E+01 0.000E+00 total cpu time spent up to now is 1178.7 secs total energy = -445.38025587 Ry Harris-Foulkes estimate = -860.67121129 Ry estimated scf accuracy < 1240626.90263622 Ry iteration # 67 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.1 negative rho (up, down): 7.043E+01 0.000E+00 total cpu time spent up to now is 1197.7 secs total energy = -388.00091178 Ry Harris-Foulkes estimate = -503.06711771 Ry estimated scf accuracy < 655643.36704673 Ry iteration # 68 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.9 negative rho (up, down): 4.153E+01 0.000E+00 total cpu time spent up to now is 1216.3 secs total energy = -407.93094689 Ry Harris-Foulkes estimate = -420.31630081 Ry estimated scf accuracy < 277056.72504907 Ry iteration # 69 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 5.4 negative rho (up, down): 5.753E+01 0.000E+00 total cpu time spent up to now is 1237.9 secs total energy = -367.87732733 Ry Harris-Foulkes estimate = -470.21417947 Ry estimated scf accuracy < 478847.37171456 Ry iteration # 70 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 6.534E+01 0.000E+00 total cpu time spent up to now is 1256.6 secs total energy = -438.87109707 Ry Harris-Foulkes estimate = -480.62587015 Ry estimated scf accuracy < 1018828.30355880 Ry iteration # 71 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 3.6 negative rho (up, down): 7.597E+01 0.000E+00 total cpu time spent up to now is 1272.3 secs total energy = -203.55439772 Ry Harris-Foulkes estimate = -469.19690078 Ry estimated scf accuracy < 912398.09976623 Ry iteration # 72 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.5 negative rho (up, down): 2.675E+01 0.000E+00 total cpu time spent up to now is 1289.5 secs total energy = -450.87234315 Ry Harris-Foulkes estimate = -445.99657650 Ry estimated scf accuracy < 417244.43134247 Ry iteration # 73 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.6 negative rho (up, down): 4.952E+01 0.000E+00 total cpu time spent up to now is 1307.8 secs total energy = -293.40598680 Ry Harris-Foulkes estimate = -463.54850697 Ry estimated scf accuracy < 725769.98237175 Ry iteration # 74 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 5.0 negative rho (up, down): 5.900E+01 0.000E+00 total cpu time spent up to now is 1329.2 secs total energy = -448.47633455 Ry Harris-Foulkes estimate = -730.26104849 Ry estimated scf accuracy < 1188498.06180392 Ry iteration # 75 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 7.540E+01 0.000E+00 total cpu time spent up to now is 1347.7 secs total energy = -381.82229886 Ry Harris-Foulkes estimate = -540.33600281 Ry estimated scf accuracy < 1087505.16567853 Ry iteration # 76 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.2 negative rho (up, down): 6.711E+01 0.000E+00 total cpu time spent up to now is 1365.0 secs total energy = -434.90950404 Ry Harris-Foulkes estimate = -457.00796917 Ry estimated scf accuracy < 840800.17841453 Ry iteration # 77 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 6.658E+01 0.000E+00 total cpu time spent up to now is 1381.3 secs total energy = -621.60364924 Ry Harris-Foulkes estimate = -440.72225460 Ry estimated scf accuracy < 691949.34347396 Ry iteration # 78 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 8.354E+01 0.000E+00 total cpu time spent up to now is 1399.1 secs total energy = -605.09660495 Ry Harris-Foulkes estimate = -666.22984040 Ry estimated scf accuracy < 1188690.39705030 Ry iteration # 79 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 3.0 negative rho (up, down): 8.778E+01 0.000E+00 total cpu time spent up to now is 1412.8 secs total energy = -585.88087838 Ry Harris-Foulkes estimate = -613.57349395 Ry estimated scf accuracy < 1156236.87749819 Ry iteration # 80 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 3.0 negative rho (up, down): 8.991E+01 0.000E+00 total cpu time spent up to now is 1427.4 secs total energy = -431.91482296 Ry Harris-Foulkes estimate = -668.86213461 Ry estimated scf accuracy < 1168496.72288679 Ry iteration # 81 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.3 negative rho (up, down): 6.764E+01 0.000E+00 total cpu time spent up to now is 1447.1 secs total energy = -482.62475735 Ry Harris-Foulkes estimate = -499.35762900 Ry estimated scf accuracy < 453471.16507289 Ry iteration # 82 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 9.546E+01 0.000E+00 total cpu time spent up to now is 1465.9 secs total energy = 110.02934493 Ry Harris-Foulkes estimate = -604.89372019 Ry estimated scf accuracy < 1155811.48637689 Ry iteration # 83 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 7.3 negative rho (up, down): 6.914E+01 0.000E+00 total cpu time spent up to now is 1490.4 secs total energy = -814.91005084 Ry Harris-Foulkes estimate = -1244.72167870 Ry estimated scf accuracy < 935757.30620955 Ry iteration # 84 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 5.1 negative rho (up, down): 8.688E+01 0.000E+00 total cpu time spent up to now is 1510.5 secs total energy = -463.03221559 Ry Harris-Foulkes estimate = -847.91171343 Ry estimated scf accuracy < 1072478.20460636 Ry iteration # 85 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.9 negative rho (up, down): 8.157E+01 0.000E+00 total cpu time spent up to now is 1530.2 secs total energy = -553.78208230 Ry Harris-Foulkes estimate = -495.78133732 Ry estimated scf accuracy < 837913.45533622 Ry iteration # 86 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 8.384E+01 0.000E+00 total cpu time spent up to now is 1546.1 secs total energy = -575.19833677 Ry Harris-Foulkes estimate = -575.94736287 Ry estimated scf accuracy < 1089457.75422402 Ry iteration # 87 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 3.1 negative rho (up, down): 8.484E+01 0.000E+00 total cpu time spent up to now is 1560.3 secs total energy = -444.28612460 Ry Harris-Foulkes estimate = -578.42902489 Ry estimated scf accuracy < 1030785.88366066 Ry iteration # 88 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 7.773E+01 0.000E+00 total cpu time spent up to now is 1577.4 secs total energy = -365.40051237 Ry Harris-Foulkes estimate = -481.03566376 Ry estimated scf accuracy < 855208.24127954 Ry iteration # 89 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.2 negative rho (up, down): 6.340E+01 0.000E+00 total cpu time spent up to now is 1595.8 secs total energy = -106.01536866 Ry Harris-Foulkes estimate = -465.95143897 Ry estimated scf accuracy < 758876.07552288 Ry iteration # 90 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 5.6 negative rho (up, down): 2.710E+01 0.000E+00 total cpu time spent up to now is 1617.4 secs total energy = -643.75993123 Ry Harris-Foulkes estimate = -606.12567668 Ry estimated scf accuracy < 865255.11925963 Ry iteration # 91 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 5.0 negative rho (up, down): 7.106E+01 0.000E+00 total cpu time spent up to now is 1637.6 secs total energy = -373.49355076 Ry Harris-Foulkes estimate = -683.72821999 Ry estimated scf accuracy < 1195385.27857774 Ry iteration # 92 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 6.524E+01 0.000E+00 total cpu time spent up to now is 1656.1 secs total energy = -377.91231832 Ry Harris-Foulkes estimate = -454.51371902 Ry estimated scf accuracy < 776729.18007235 Ry iteration # 93 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.3 negative rho (up, down): 2.493E+01 0.000E+00 total cpu time spent up to now is 1674.1 secs total energy = -475.46770800 Ry Harris-Foulkes estimate = -409.65455457 Ry estimated scf accuracy < 70613.66284859 Ry iteration # 94 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 7.134E+01 0.000E+00 total cpu time spent up to now is 1692.3 secs total energy = -370.24136754 Ry Harris-Foulkes estimate = -638.96297923 Ry estimated scf accuracy < 1179562.74591075 Ry iteration # 95 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 4.908E+01 0.000E+00 total cpu time spent up to now is 1709.9 secs total energy = -474.54060537 Ry Harris-Foulkes estimate = -416.42048192 Ry estimated scf accuracy < 240650.29126403 Ry iteration # 96 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 7.557E+01 0.000E+00 total cpu time spent up to now is 1728.4 secs total energy = -390.61623961 Ry Harris-Foulkes estimate = -599.08809719 Ry estimated scf accuracy < 1158497.73614651 Ry iteration # 97 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.6 negative rho (up, down): 5.499E+01 0.000E+00 total cpu time spent up to now is 1745.8 secs total energy = -401.08013844 Ry Harris-Foulkes estimate = -425.65148901 Ry estimated scf accuracy < 421106.53297631 Ry iteration # 98 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.0 negative rho (up, down): 5.369E+01 0.000E+00 total cpu time spent up to now is 1765.3 secs total energy = -377.04584354 Ry Harris-Foulkes estimate = -466.06235391 Ry estimated scf accuracy < 465009.99569652 Ry iteration # 99 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 4.2 negative rho (up, down): 6.794E+01 0.000E+00 total cpu time spent up to now is 1784.5 secs total energy = -370.98320672 Ry Harris-Foulkes estimate = -543.77197467 Ry estimated scf accuracy < 1104871.79901836 Ry iteration #100 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-03, avg # of iterations = 5.1 negative rho (up, down): 5.238E+01 0.000E+00 total cpu time spent up to now is 1805.0 secs total energy = -433.16584447 Ry Harris-Foulkes estimate = -422.70010146 Ry estimated scf accuracy < 342706.50709147 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Al6Tc.save init_run : 6.55s CPU 6.96s WALL ( 1 calls) electrons : 1735.32s CPU 1794.25s WALL ( 1 calls) Called by init_run: wfcinit : 5.63s CPU 5.88s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 1526.06s CPU 1560.92s WALL ( 100 calls) sum_band : 179.04s CPU 190.68s WALL ( 100 calls) v_of_rho : 1.40s CPU 1.38s WALL ( 101 calls) v_h : 0.12s CPU 0.11s WALL ( 101 calls) v_xc : 1.28s CPU 1.28s WALL ( 101 calls) newd : 26.96s CPU 39.38s WALL ( 101 calls) mix_rho : 1.24s CPU 1.28s WALL ( 100 calls) Called by c_bands: init_us_2 : 7.17s CPU 7.89s WALL ( 5226 calls) cegterg : 1405.13s CPU 1438.19s WALL ( 2600 calls) Called by sum_band: sum_band:bec : 40.96s CPU 40.93s WALL ( 2600 calls) addusdens : 14.62s CPU 25.36s WALL ( 100 calls) Called by *egterg: h_psi : 891.52s CPU 900.46s WALL ( 13803 calls) s_psi : 124.93s CPU 124.83s WALL ( 13803 calls) g_psi : 2.56s CPU 2.72s WALL ( 11177 calls) cdiaghg : 192.14s CPU 194.15s WALL ( 13777 calls) cegterg:over : 76.18s CPU 76.30s WALL ( 11177 calls) cegterg:upda : 58.01s CPU 58.11s WALL ( 11177 calls) cegterg:last : 37.41s CPU 37.76s WALL ( 4041 calls) cdiaghg:chol : 11.76s CPU 11.71s WALL ( 13777 calls) cdiaghg:inve : 7.70s CPU 8.09s WALL ( 13777 calls) cdiaghg:para : 14.68s CPU 14.99s WALL ( 27554 calls) Called by h_psi: h_psi:vloc : 629.24s CPU 637.61s WALL ( 13803 calls) h_psi:vnl : 259.68s CPU 260.03s WALL ( 13803 calls) add_vuspsi : 137.22s CPU 137.34s WALL ( 13803 calls) General routines calbec : 152.10s CPU 152.34s WALL ( 16403 calls) fft : 2.77s CPU 2.87s WALL ( 3123 calls) ffts : 0.23s CPU 0.26s WALL ( 804 calls) fftw : 645.59s CPU 654.14s WALL ( 3824892 calls) interpolate : 0.98s CPU 0.99s WALL ( 804 calls) davcio : 0.00s CPU 0.05s WALL ( 44 calls) Parallel routines fft_scatter : 237.18s CPU 242.81s WALL ( 3828819 calls) PWSCF : 29m 3.67s CPU 30m 5.63s WALL This run was terminated on: 19:45:11 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=