Program PWSCF v.5.4.0 starts on 28Mar2017 at 17: 4:44 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 52 14 3027 3027 431 Max 53 53 15 3037 3037 437 Sum 3809 3809 1039 218411 218411 31215 bravais-lattice index = 14 lattice parameter (alat) = 10.6545 a.u. unit-cell volume = 1546.4941 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.654464 celldm(2)= 1.068676 celldm(3)= 1.334342 celldm(4)= 0.236105 celldm(5)= 0.316116 celldm(6)= 0.288764 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.308596 1.023150 0.000000 ) a(3) = ( 0.421807 0.201840 1.249724 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.301613 -0.288807 ) b(2) = ( 0.000000 0.977374 -0.157854 ) b(3) = ( 0.000000 0.000000 0.800177 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) W 14.00 183.84000 W( 1.00) Na 9.00 22.98980 Na( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2000442), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4000884), wk = 0.0100000 k( 4) = ( 0.0000000 0.1954747 -0.0315707), wk = 0.0200000 k( 5) = ( 0.0000000 0.1954747 0.1684735), wk = 0.0200000 k( 6) = ( 0.0000000 0.1954747 -0.4316591), wk = 0.0200000 k( 7) = ( 0.0000000 0.1954747 -0.2316149), wk = 0.0200000 k( 8) = ( 0.0000000 0.3909494 -0.0631414), wk = 0.0200000 k( 9) = ( 0.0000000 0.3909494 0.1369028), wk = 0.0200000 k( 10) = ( 0.0000000 0.3909494 -0.4632298), wk = 0.0200000 k( 11) = ( 0.0000000 0.3909494 -0.2631856), wk = 0.0200000 k( 12) = ( 0.2000000 -0.0603226 -0.0577614), wk = 0.0200000 k( 13) = ( 0.2000000 -0.0603226 0.1422828), wk = 0.0200000 k( 14) = ( 0.2000000 -0.0603226 -0.4578498), wk = 0.0200000 k( 15) = ( 0.2000000 -0.0603226 -0.2578056), wk = 0.0200000 k( 16) = ( 0.2000000 0.1351521 -0.0893321), wk = 0.0200000 k( 17) = ( 0.2000000 0.1351521 0.1107121), wk = 0.0200000 k( 18) = ( 0.2000000 0.1351521 -0.4894205), wk = 0.0200000 k( 19) = ( 0.2000000 0.1351521 -0.2893763), wk = 0.0200000 k( 20) = ( 0.2000000 0.3306268 -0.1209028), wk = 0.0200000 k( 21) = ( 0.2000000 0.3306268 0.0791414), wk = 0.0200000 k( 22) = ( 0.2000000 0.3306268 -0.5209912), wk = 0.0200000 k( 23) = ( 0.2000000 0.3306268 -0.3209470), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4512721 0.0053800), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4512721 0.2054242), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4512721 -0.3947084), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4512721 -0.1946642), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2557973 -0.0261907), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2557973 0.1738535), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2557973 -0.4262791), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2557973 -0.2262349), wk = 0.0200000 k( 32) = ( 0.4000000 -0.1206452 -0.1155228), wk = 0.0200000 k( 33) = ( 0.4000000 -0.1206452 0.0845214), wk = 0.0200000 k( 34) = ( 0.4000000 -0.1206452 -0.5156112), wk = 0.0200000 k( 35) = ( 0.4000000 -0.1206452 -0.3155670), wk = 0.0200000 k( 36) = ( 0.4000000 0.0748295 -0.1470935), wk = 0.0200000 k( 37) = ( 0.4000000 0.0748295 0.0529507), wk = 0.0200000 k( 38) = ( 0.4000000 0.0748295 -0.5471819), wk = 0.0200000 k( 39) = ( 0.4000000 0.0748295 -0.3471377), wk = 0.0200000 k( 40) = ( 0.4000000 0.2703042 -0.1786642), wk = 0.0200000 k( 41) = ( 0.4000000 0.2703042 0.0213800), wk = 0.0200000 k( 42) = ( 0.4000000 0.2703042 -0.5787526), wk = 0.0200000 k( 43) = ( 0.4000000 0.2703042 -0.3787084), wk = 0.0200000 k( 44) = ( 0.4000000 -0.5115947 -0.0523814), wk = 0.0200000 k( 45) = ( 0.4000000 -0.5115947 0.1476628), wk = 0.0200000 k( 46) = ( 0.4000000 -0.5115947 -0.4524698), wk = 0.0200000 k( 47) = ( 0.4000000 -0.5115947 -0.2524256), wk = 0.0200000 k( 48) = ( 0.4000000 -0.3161200 -0.0839521), wk = 0.0200000 k( 49) = ( 0.4000000 -0.3161200 0.1160921), wk = 0.0200000 k( 50) = ( 0.4000000 -0.3161200 -0.4840405), wk = 0.0200000 k( 51) = ( 0.4000000 -0.3161200 -0.2839963), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0200000 k( 12) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 13) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0200000 k( 14) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 15) = ( 0.2000000 -0.0000000 -0.2500000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 18) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0200000 k( 20) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 22) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2000000 -0.2500000), wk = 0.0200000 k( 32) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 33) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0200000 k( 34) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.0000000 -0.2500000), wk = 0.0200000 k( 36) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0200000 k( 37) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0200000 k( 38) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 39) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0200000 k( 40) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 41) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 42) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 43) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 46) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 47) = ( 0.4000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 48) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0200000 k( 49) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 50) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 51) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0200000 Dense grid: 218411 G-vectors FFT dimensions: ( 72, 75, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.09 Mb ( 770, 178) NL pseudopotentials 1.88 Mb ( 385, 320) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3034) G-vector shells 0.02 Mb ( 2991) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.37 Mb ( 770, 712) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 1.74 Mb ( 320, 2, 178) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 147.95188, renormalised to 148.00000 Starting wfc are 212 randomized atomic wfcs total cpu time spent up to now is 35.4 secs per-process dynamical memory: 9.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 negative rho (up, down): 3.502E-01 0.000E+00 total cpu time spent up to now is 124.4 secs total energy = -1252.25643541 Ry Harris-Foulkes estimate = -1257.46093527 Ry estimated scf accuracy < 7.10533740 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-03, avg # of iterations = 5.0 negative rho (up, down): 7.888E-03 0.000E+00 total cpu time spent up to now is 273.9 secs total energy = -1174.87313391 Ry Harris-Foulkes estimate = -1414.64228384 Ry estimated scf accuracy < 885072.63713207 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-03, avg # of iterations = 9.5 negative rho (up, down): 1.074E+00 0.000E+00 total cpu time spent up to now is 389.2 secs total energy = -1262.85903781 Ry Harris-Foulkes estimate = -1261.24042079 Ry estimated scf accuracy < 118.40688947 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-03, avg # of iterations = 6.0 negative rho (up, down): 1.809E-01 0.000E+00 total cpu time spent up to now is 510.9 secs total energy = -1133.13775500 Ry Harris-Foulkes estimate = -1966.54103201 Ry estimated scf accuracy < 940838.61410593 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-03, avg # of iterations = 4.1 total cpu time spent up to now is 635.2 secs total energy = -1208.28701419 Ry Harris-Foulkes estimate = -1304.56412531 Ry estimated scf accuracy < 439237.44343445 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-03, avg # of iterations = 8.2 negative rho (up, down): 1.255E-01 0.000E+00 total cpu time spent up to now is 729.4 secs total energy = -1255.96618591 Ry Harris-Foulkes estimate = -1256.41963376 Ry estimated scf accuracy < 3.58997932 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-03, avg # of iterations = 4.0 total cpu time spent up to now is 849.4 secs total energy = -1217.27162929 Ry Harris-Foulkes estimate = -1284.23251735 Ry estimated scf accuracy < 399858.83599223 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-03, avg # of iterations = 8.3 negative rho (up, down): 2.087E-03 0.000E+00 total cpu time spent up to now is 947.4 secs total energy = -1256.00186964 Ry Harris-Foulkes estimate = -1255.99865074 Ry estimated scf accuracy < 1.71445459 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 1.1 total cpu time spent up to now is 1011.1 secs total energy = -1255.90355013 Ry Harris-Foulkes estimate = -1256.00886700 Ry estimated scf accuracy < 3.98436183 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 1.0 negative rho (up, down): 1.281E-02 0.000E+00 total cpu time spent up to now is 1081.5 secs total energy = -1255.91381401 Ry Harris-Foulkes estimate = -1255.93566725 Ry estimated scf accuracy < 1.03171801 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-04, avg # of iterations = 6.4 negative rho (up, down): 1.030E-01 0.000E+00 total cpu time spent up to now is 1181.2 secs total energy = -1255.87973219 Ry Harris-Foulkes estimate = -1255.97241095 Ry estimated scf accuracy < 14.07668284 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-04, avg # of iterations = 4.7 negative rho (up, down): 2.694E-03 0.000E+00 total cpu time spent up to now is 1319.4 secs total energy = -1224.15211227 Ry Harris-Foulkes estimate = -1265.93010060 Ry estimated scf accuracy < 266502.68582220 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-04, avg # of iterations = 5.1 negative rho (up, down): 2.706E-01 0.000E+00 total cpu time spent up to now is 1440.2 secs total energy = -1256.03159950 Ry Harris-Foulkes estimate = -1255.95440487 Ry estimated scf accuracy < 3.80631690 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-04, avg # of iterations = 5.0 negative rho (up, down): 2.729E-03 0.000E+00 total cpu time spent up to now is 1578.8 secs total energy = -1203.29903613 Ry Harris-Foulkes estimate = -1349.55950747 Ry estimated scf accuracy < 522336.79619862 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-04, avg # of iterations = 6.4 negative rho (up, down): 1.048E-02 0.000E+00 total cpu time spent up to now is 1701.8 secs total energy = -1255.98835059 Ry Harris-Foulkes estimate = -1255.95743334 Ry estimated scf accuracy < 3.71883138 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-04, avg # of iterations = 1.0 negative rho (up, down): 1.282E-03 0.000E+00 total cpu time spent up to now is 1771.4 secs total energy = -1255.91470759 Ry Harris-Foulkes estimate = -1256.00694502 Ry estimated scf accuracy < 9.53280038 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-04, avg # of iterations = 2.0 negative rho (up, down): 1.085E-02 0.000E+00 total cpu time spent up to now is 1838.3 secs total energy = -1255.94560490 Ry Harris-Foulkes estimate = -1255.94779287 Ry estimated scf accuracy < 3.98551653 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1917.8 secs total energy = -1255.84021000 Ry Harris-Foulkes estimate = -1255.97309446 Ry estimated scf accuracy < 13.81227276 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1994.3 secs total energy = -1255.91027234 Ry Harris-Foulkes estimate = -1255.91549520 Ry estimated scf accuracy < 0.98698903 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 1.0 negative rho (up, down): 4.478E-03 0.000E+00 total cpu time spent up to now is 2060.9 secs total energy = -1255.91766322 Ry Harris-Foulkes estimate = -1255.91511891 Ry estimated scf accuracy < 0.99123535 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 2.0 negative rho (up, down): 1.781E-01 0.000E+00 total cpu time spent up to now is 2133.0 secs total energy = -1255.93027015 Ry Harris-Foulkes estimate = -1255.94551328 Ry estimated scf accuracy < 8.35104686 Ry iteration # 22 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 5.0 negative rho (up, down): 4.359E-04 0.000E+00 total cpu time spent up to now is 2264.8 secs total energy = -1210.99494377 Ry Harris-Foulkes estimate = -1299.30135085 Ry estimated scf accuracy < 412436.41359965 Ry iteration # 23 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 5.5 negative rho (up, down): 7.455E-02 0.000E+00 total cpu time spent up to now is 2372.9 secs total energy = -1255.90879157 Ry Harris-Foulkes estimate = -1255.92627291 Ry estimated scf accuracy < 1.66437681 Ry iteration # 24 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 4.0 negative rho (up, down): 4.148E-04 0.000E+00 total cpu time spent up to now is 2504.3 secs total energy = -1232.15957303 Ry Harris-Foulkes estimate = -1262.24681159 Ry estimated scf accuracy < 242162.34184141 Ry iteration # 25 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 6.1 negative rho (up, down): 1.337E-02 0.000E+00 total cpu time spent up to now is 2605.9 secs total energy = -1255.96945680 Ry Harris-Foulkes estimate = -1255.93711649 Ry estimated scf accuracy < 1.91856794 Ry iteration # 26 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 2.0 total cpu time spent up to now is 2683.0 secs total energy = -1255.84097632 Ry Harris-Foulkes estimate = -1256.02136057 Ry estimated scf accuracy < 17.99904037 Ry iteration # 27 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 2.0 negative rho (up, down): 5.709E-02 0.000E+00 total cpu time spent up to now is 2763.3 secs total energy = -1255.94327737 Ry Harris-Foulkes estimate = -1255.92627880 Ry estimated scf accuracy < 1.24688814 Ry iteration # 28 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 4.0 negative rho (up, down): 4.434E-04 0.000E+00 total cpu time spent up to now is 2876.1 secs total energy = -1231.47987349 Ry Harris-Foulkes estimate = -1260.76992168 Ry estimated scf accuracy < 224980.70487793 Ry iteration # 29 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 8.8 negative rho (up, down): 1.662E-03 0.000E+00 total cpu time spent up to now is 2989.7 secs total energy = -1255.90924839 Ry Harris-Foulkes estimate = -1255.92249270 Ry estimated scf accuracy < 1.93098632 Ry iteration # 30 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 1.0 negative rho (up, down): 1.300E-02 0.000E+00 total cpu time spent up to now is 3059.2 secs total energy = -1255.95128871 Ry Harris-Foulkes estimate = -1255.95524140 Ry estimated scf accuracy < 3.24319694 Ry iteration # 31 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 2.0 negative rho (up, down): 1.142E-01 0.000E+00 total cpu time spent up to now is 3130.5 secs total energy = -1255.92649528 Ry Harris-Foulkes estimate = -1255.99652069 Ry estimated scf accuracy < 28.30727192 Ry iteration # 32 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 4.0 negative rho (up, down): 1.213E-02 0.000E+00 total cpu time spent up to now is 3258.8 secs total energy = -1218.68211125 Ry Harris-Foulkes estimate = -1276.10076533 Ry estimated scf accuracy < 359741.14918383 Ry iteration # 33 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 6.6 negative rho (up, down): 2.235E-01 0.000E+00 total cpu time spent up to now is 3363.9 secs total energy = -1255.93289815 Ry Harris-Foulkes estimate = -1255.98847598 Ry estimated scf accuracy < 17.11737238 Ry iteration # 34 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 5.0 negative rho (up, down): 4.526E-05 0.000E+00 total cpu time spent up to now is 3494.8 secs total energy = -1211.74334517 Ry Harris-Foulkes estimate = -1328.61688615 Ry estimated scf accuracy < 492544.20961616 Ry iteration # 35 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 7.9 negative rho (up, down): 6.946E-02 0.000E+00 total cpu time spent up to now is 3611.6 secs total energy = -1255.91192260 Ry Harris-Foulkes estimate = -1255.94012443 Ry estimated scf accuracy < 1.69911019 Ry iteration # 36 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 4.0 negative rho (up, down): 6.477E-02 0.000E+00 total cpu time spent up to now is 3736.1 secs total energy = -1228.53440334 Ry Harris-Foulkes estimate = -1262.29456459 Ry estimated scf accuracy < 232464.67047046 Ry iteration # 37 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 4.0 negative rho (up, down): 2.025E-02 0.000E+00 total cpu time spent up to now is 3858.1 secs total energy = -1234.99096568 Ry Harris-Foulkes estimate = -1263.16438979 Ry estimated scf accuracy < 252725.31483745 Ry iteration # 38 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 5.4 negative rho (up, down): 3.658E-05 0.000E+00 total cpu time spent up to now is 3975.5 secs total energy = -1255.63540483 Ry Harris-Foulkes estimate = -1256.03565013 Ry estimated scf accuracy < 116.53856517 Ry iteration # 39 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 4.3 negative rho (up, down): 4.843E-04 0.000E+00 total cpu time spent up to now is 4078.6 secs total energy = -1255.87595995 Ry Harris-Foulkes estimate = -1255.96349015 Ry estimated scf accuracy < 2.13344265 Ry iteration # 40 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 1.0 negative rho (up, down): 2.254E-01 0.000E+00 total cpu time spent up to now is 4142.1 secs total energy = -1255.98768233 Ry Harris-Foulkes estimate = -1255.94302320 Ry estimated scf accuracy < 2.19730978 Ry iteration # 41 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 5.0 negative rho (up, down): 2.450E-01 0.000E+00 total cpu time spent up to now is 4265.4 secs total energy = -1217.22742726 Ry Harris-Foulkes estimate = -1327.63849662 Ry estimated scf accuracy < 481102.62837913 Ry iteration # 42 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 5.0 negative rho (up, down): 1.062E-01 0.000E+00 total cpu time spent up to now is 4390.7 secs total energy = -1207.25749947 Ry Harris-Foulkes estimate = -1339.21799552 Ry estimated scf accuracy < 504573.58351687 Ry iteration # 43 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 4.2 negative rho (up, down): 2.672E-01 0.000E+00 total cpu time spent up to now is 4519.7 secs total energy = -1223.59429996 Ry Harris-Foulkes estimate = -1274.48391240 Ry estimated scf accuracy < 335549.22522671 Ry iteration # 44 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 5.2 negative rho (up, down): 8.080E-04 0.000E+00 total cpu time spent up to now is 4654.5 secs total energy = -1207.99976881 Ry Harris-Foulkes estimate = -1351.73080836 Ry estimated scf accuracy < 512603.24025281 Ry iteration # 45 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 5.1 negative rho (up, down): 6.467E-02 0.000E+00 total cpu time spent up to now is 4776.5 secs total energy = -1255.83008504 Ry Harris-Foulkes estimate = -1256.04206240 Ry estimated scf accuracy < 3.53763887 Ry iteration # 46 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 4.0 negative rho (up, down): 1.380E-01 0.000E+00 total cpu time spent up to now is 4899.5 secs total energy = -1228.98639027 Ry Harris-Foulkes estimate = -1262.86409795 Ry estimated scf accuracy < 247119.53727094 Ry iteration # 47 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 4.0 negative rho (up, down): 3.308E-01 0.000E+00 total cpu time spent up to now is 5019.5 secs total energy = -1226.95832483 Ry Harris-Foulkes estimate = -1289.14386536 Ry estimated scf accuracy < 414176.02973671 Ry iteration # 48 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 5.0 negative rho (up, down): 5.922E-04 0.000E+00 total cpu time spent up to now is 5147.9 secs total energy = -1204.48767890 Ry Harris-Foulkes estimate = -1393.16107323 Ry estimated scf accuracy < 542484.61053988 Ry iteration # 49 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 5.9 negative rho (up, down): 4.432E-04 0.000E+00 total cpu time spent up to now is 5273.4 secs total energy = -1255.86357800 Ry Harris-Foulkes estimate = -1255.94813736 Ry estimated scf accuracy < 2.78042790 Ry iteration # 50 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 1.8 negative rho (up, down): 4.085E-01 0.000E+00 total cpu time spent up to now is 5345.2 secs total energy = -1256.03648980 Ry Harris-Foulkes estimate = -1255.97577143 Ry estimated scf accuracy < 3.01452461 Ry iteration # 51 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 5.6 negative rho (up, down): 3.385E-01 0.000E+00 total cpu time spent up to now is 5482.7 secs total energy = -1169.51881705 Ry Harris-Foulkes estimate = -1462.94341467 Ry estimated scf accuracy < 799942.13459495 Ry iteration # 52 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 5.6 negative rho (up, down): 4.801E-01 0.000E+00 total cpu time spent up to now is 5611.9 secs total energy = -1208.30855051 Ry Harris-Foulkes estimate = -1401.98987107 Ry estimated scf accuracy < 546079.92432192 Ry iteration # 53 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 6.0 negative rho (up, down): 1.187E-01 0.000E+00 total cpu time spent up to now is 5759.3 secs total energy = -1167.50048172 Ry Harris-Foulkes estimate = -1542.43482635 Ry estimated scf accuracy < 869369.51475014 Ry iteration # 54 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 7.9 negative rho (up, down): 5.583E-04 0.000E+00 total cpu time spent up to now is 5910.9 secs total energy = -1222.34167622 Ry Harris-Foulkes estimate = -1280.89647238 Ry estimated scf accuracy < 381158.49392628 Ry iteration # 55 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 8.7 negative rho (up, down): 3.230E-01 0.000E+00 total cpu time spent up to now is 6020.8 secs total energy = -1255.97873882 Ry Harris-Foulkes estimate = -1255.95810183 Ry estimated scf accuracy < 2.62763571 Ry iteration # 56 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 5.8 negative rho (up, down): 1.629E-01 0.000E+00 total cpu time spent up to now is 6171.6 secs total energy = -1201.64601565 Ry Harris-Foulkes estimate = -1383.13744504 Ry estimated scf accuracy < 540085.45983427 Ry iteration # 57 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 6.3 negative rho (up, down): 3.178E-01 0.000E+00 total cpu time spent up to now is 6291.7 secs total energy = -1221.46841555 Ry Harris-Foulkes estimate = -1301.82563325 Ry estimated scf accuracy < 450432.15789507 Ry iteration # 58 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 5.0 negative rho (up, down): 5.477E-04 0.000E+00 total cpu time spent up to now is 6411.9 secs total energy = -1204.75649172 Ry Harris-Foulkes estimate = -1384.93707622 Ry estimated scf accuracy < 537030.50998373 Ry iteration # 59 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 6.0 negative rho (up, down): 3.787E-04 0.000E+00 total cpu time spent up to now is 6521.2 secs total energy = -1255.83559807 Ry Harris-Foulkes estimate = -1256.00021765 Ry estimated scf accuracy < 3.09351620 Ry iteration # 60 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 1.0 negative rho (up, down): 3.007E-01 0.000E+00 total cpu time spent up to now is 6590.1 secs total energy = -1255.97474226 Ry Harris-Foulkes estimate = -1255.93953877 Ry estimated scf accuracy < 2.88095709 Ry iteration # 61 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 5.0 negative rho (up, down): 4.189E-01 0.000E+00 total cpu time spent up to now is 6724.1 secs total energy = -1186.55363417 Ry Harris-Foulkes estimate = -1369.37936292 Ry estimated scf accuracy < 707029.55063048 Ry iteration # 62 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 5.0 negative rho (up, down): 3.417E-01 0.000E+00 total cpu time spent up to now is 6843.0 secs total energy = -1183.74136859 Ry Harris-Foulkes estimate = -1471.47056375 Ry estimated scf accuracy < 713429.93849817 Ry iteration # 63 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 5.0 negative rho (up, down): 1.589E-01 0.000E+00 total cpu time spent up to now is 6962.7 secs total energy = -1177.72736609 Ry Harris-Foulkes estimate = -1405.52373867 Ry estimated scf accuracy < 835101.35971400 Ry iteration # 64 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 8.4 negative rho (up, down): 5.433E-04 0.000E+00 total cpu time spent up to now is 7094.7 secs total energy = -1218.01066767 Ry Harris-Foulkes estimate = -1298.02943240 Ry estimated scf accuracy < 437566.66154935 Ry iteration # 65 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 5.9 negative rho (up, down): 4.043E-01 0.000E+00 total cpu time spent up to now is 7207.3 secs total energy = -1255.88516374 Ry Harris-Foulkes estimate = -1256.07554017 Ry estimated scf accuracy < 3.39332332 Ry iteration # 66 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 6.0 negative rho (up, down): 2.079E-01 0.000E+00 total cpu time spent up to now is 7358.9 secs total energy = -1181.69017420 Ry Harris-Foulkes estimate = -1450.40364421 Ry estimated scf accuracy < 684377.75407040 Ry iteration # 67 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 7.4 negative rho (up, down): 1.339E-01 0.000E+00 total cpu time spent up to now is 7481.6 secs total energy = -1212.62564692 Ry Harris-Foulkes estimate = -1323.84661148 Ry estimated scf accuracy < 487814.13480845 Ry iteration # 68 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 4.1 negative rho (up, down): 4.655E-04 0.000E+00 total cpu time spent up to now is 7588.4 secs total energy = -1218.94062391 Ry Harris-Foulkes estimate = -1288.32354197 Ry estimated scf accuracy < 412982.22570540 Ry iteration # 69 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 9.1 negative rho (up, down): 3.368E-04 0.000E+00 total cpu time spent up to now is 7702.3 secs total energy = -1255.87844802 Ry Harris-Foulkes estimate = -1255.94014307 Ry estimated scf accuracy < 2.44675412 Ry iteration # 70 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 1.2 negative rho (up, down): 5.491E-02 0.000E+00 total cpu time spent up to now is 7766.8 secs total energy = -1255.89762090 Ry Harris-Foulkes estimate = -1255.96494388 Ry estimated scf accuracy < 2.59277448 Ry iteration # 71 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 4.0 negative rho (up, down): 3.682E-01 0.000E+00 total cpu time spent up to now is 7879.2 secs total energy = -1240.43851761 Ry Harris-Foulkes estimate = -1259.38956164 Ry estimated scf accuracy < 187031.94101968 Ry iteration # 72 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 6.0 negative rho (up, down): 2.548E-01 0.000E+00 total cpu time spent up to now is 8022.5 secs total energy = -1181.39735161 Ry Harris-Foulkes estimate = -1426.01158214 Ry estimated scf accuracy < 702014.53474836 Ry iteration # 73 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 5.0 negative rho (up, down): 1.633E-01 0.000E+00 total cpu time spent up to now is 8138.3 secs total energy = -1189.29086015 Ry Harris-Foulkes estimate = -1340.40615611 Ry estimated scf accuracy < 710515.46724678 Ry iteration # 74 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 7.6 negative rho (up, down): 4.218E-04 0.000E+00 total cpu time spent up to now is 8294.6 secs total energy = -1217.34228335 Ry Harris-Foulkes estimate = -1300.76770065 Ry estimated scf accuracy < 445797.84794580 Ry iteration # 75 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 9.3 negative rho (up, down): 3.638E-01 0.000E+00 total cpu time spent up to now is 8421.3 secs total energy = -1256.00303068 Ry Harris-Foulkes estimate = -1255.93678744 Ry estimated scf accuracy < 2.21532788 Ry iteration # 76 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 6.0 negative rho (up, down): 2.056E-01 0.000E+00 total cpu time spent up to now is 8582.3 secs total energy = -1200.23567509 Ry Harris-Foulkes estimate = -1414.06903588 Ry estimated scf accuracy < 552519.47594428 Ry iteration # 77 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 5.3 negative rho (up, down): 6.185E-02 0.000E+00 total cpu time spent up to now is 8712.6 secs total energy = -1212.55909962 Ry Harris-Foulkes estimate = -1322.35431250 Ry estimated scf accuracy < 486797.74926010 Ry iteration # 78 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 4.0 negative rho (up, down): 3.958E-04 0.000E+00 total cpu time spent up to now is 8829.9 secs total energy = -1231.23738482 Ry Harris-Foulkes estimate = -1262.48032007 Ry estimated scf accuracy < 251554.21878698 Ry iteration # 79 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 9.4 negative rho (up, down): 3.318E-04 0.000E+00 total cpu time spent up to now is 8954.6 secs total energy = -1255.88341704 Ry Harris-Foulkes estimate = -1255.96518555 Ry estimated scf accuracy < 2.40062132 Ry iteration # 80 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 1.0 negative rho (up, down): 3.313E-01 0.000E+00 total cpu time spent up to now is 9023.0 secs total energy = -1256.00827320 Ry Harris-Foulkes estimate = -1255.92649981 Ry estimated scf accuracy < 2.25853188 Ry iteration # 81 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 5.3 negative rho (up, down): 3.751E-01 0.000E+00 total cpu time spent up to now is 9169.0 secs total energy = -1192.26227304 Ry Harris-Foulkes estimate = -1394.80485084 Ry estimated scf accuracy < 652200.70345638 Ry iteration # 82 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 5.0 negative rho (up, down): 2.171E-01 0.000E+00 total cpu time spent up to now is 9301.9 secs total energy = -1169.96760281 Ry Harris-Foulkes estimate = -1432.29687196 Ry estimated scf accuracy < 821733.72791340 Ry iteration # 83 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 4.1 negative rho (up, down): 2.573E-01 0.000E+00 total cpu time spent up to now is 9416.3 secs total energy = -1207.14981372 Ry Harris-Foulkes estimate = -1318.81669185 Ry estimated scf accuracy < 510476.17294508 Ry iteration # 84 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 8.5 negative rho (up, down): 4.066E-04 0.000E+00 total cpu time spent up to now is 9560.5 secs total energy = -1210.03326104 Ry Harris-Foulkes estimate = -1349.58062179 Ry estimated scf accuracy < 514756.91008786 Ry iteration # 85 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 8.1 negative rho (up, down): 3.949E-01 0.000E+00 total cpu time spent up to now is 9679.6 secs total energy = -1255.96996654 Ry Harris-Foulkes estimate = -1255.97699621 Ry estimated scf accuracy < 2.48177145 Ry iteration # 86 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 6.0 negative rho (up, down): 2.413E-01 0.000E+00 total cpu time spent up to now is 9846.2 secs total energy = -1185.92094482 Ry Harris-Foulkes estimate = -1438.40324492 Ry estimated scf accuracy < 666975.09544165 Ry iteration # 87 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 7.1 negative rho (up, down): 2.045E-01 0.000E+00 total cpu time spent up to now is 9970.7 secs total energy = -1210.73718822 Ry Harris-Foulkes estimate = -1341.47612835 Ry estimated scf accuracy < 507818.07768587 Ry iteration # 88 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 5.0 negative rho (up, down): 3.410E-04 0.000E+00 total cpu time spent up to now is 10098.2 secs total energy = -1212.77360415 Ry Harris-Foulkes estimate = -1319.86672737 Ry estimated scf accuracy < 479239.35657379 Ry iteration # 89 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 8.7 negative rho (up, down): 2.822E-04 0.000E+00 total cpu time spent up to now is 10216.6 secs total energy = -1255.91324761 Ry Harris-Foulkes estimate = -1255.92508772 Ry estimated scf accuracy < 2.14932621 Ry iteration # 90 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 1.0 negative rho (up, down): 1.325E-01 0.000E+00 total cpu time spent up to now is 10281.4 secs total energy = -1255.94090378 Ry Harris-Foulkes estimate = -1255.92863574 Ry estimated scf accuracy < 2.15592181 Ry iteration # 91 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 4.0 negative rho (up, down): 2.283E-01 0.000E+00 total cpu time spent up to now is 10406.2 secs total energy = -1224.51228034 Ry Harris-Foulkes estimate = -1285.26011610 Ry estimated scf accuracy < 379583.28399969 Ry iteration # 92 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 4.0 negative rho (up, down): 1.982E-01 0.000E+00 total cpu time spent up to now is 10535.5 secs total energy = -1184.15212180 Ry Harris-Foulkes estimate = -1321.54738486 Ry estimated scf accuracy < 714787.38539315 Ry iteration # 93 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 4.2 negative rho (up, down): 2.443E-01 0.000E+00 total cpu time spent up to now is 10667.6 secs total energy = -1213.38191266 Ry Harris-Foulkes estimate = -1310.22162577 Ry estimated scf accuracy < 442573.35098622 Ry iteration # 94 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 6.0 negative rho (up, down): 3.114E-04 0.000E+00 total cpu time spent up to now is 10802.6 secs total energy = -1210.67686620 Ry Harris-Foulkes estimate = -1341.62140182 Ry estimated scf accuracy < 507989.70556578 Ry iteration # 95 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 10.5 negative rho (up, down): 4.259E-01 0.000E+00 total cpu time spent up to now is 10935.6 secs total energy = -1256.04986370 Ry Harris-Foulkes estimate = -1255.92347254 Ry estimated scf accuracy < 2.02148129 Ry iteration # 96 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 6.0 negative rho (up, down): 1.733E-01 0.000E+00 total cpu time spent up to now is 11070.7 secs total energy = -1165.21025301 Ry Harris-Foulkes estimate = -1473.05150714 Ry estimated scf accuracy < 885602.80431546 Ry iteration # 97 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 6.7 negative rho (up, down): 2.911E-01 0.000E+00 total cpu time spent up to now is 11211.5 secs total energy = -1216.76915106 Ry Harris-Foulkes estimate = -1306.48557346 Ry estimated scf accuracy < 460454.49183064 Ry iteration # 98 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 5.0 negative rho (up, down): 2.736E-04 0.000E+00 total cpu time spent up to now is 11338.1 secs total energy = -1206.36986182 Ry Harris-Foulkes estimate = -1369.37678888 Ry estimated scf accuracy < 528068.01084652 Ry iteration # 99 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 7.4 negative rho (up, down): 2.562E-04 0.000E+00 total cpu time spent up to now is 11457.5 secs total energy = -1255.91470042 Ry Harris-Foulkes estimate = -1255.92870279 Ry estimated scf accuracy < 2.07558571 Ry iteration #100 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 1.0 negative rho (up, down): 2.059E-01 0.000E+00 total cpu time spent up to now is 11528.3 secs total energy = -1255.96673525 Ry Harris-Foulkes estimate = -1255.92077221 Ry estimated scf accuracy < 2.03162818 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Na3LiWO5.save init_run : 49.35s CPU 32.76s WALL ( 1 calls) electrons : 15019.14s CPU 11493.16s WALL ( 1 calls) Called by init_run: wfcinit : 47.47s CPU 31.59s WALL ( 1 calls) potinit : 0.38s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 12395.47s CPU 10141.36s WALL ( 100 calls) sum_band : 2591.56s CPU 1333.36s WALL ( 100 calls) v_of_rho : 3.81s CPU 1.98s WALL ( 101 calls) v_h : 0.63s CPU 0.32s WALL ( 101 calls) v_xc : 3.18s CPU 1.66s WALL ( 101 calls) newd : 24.42s CPU 14.29s WALL ( 101 calls) mix_rho : 3.44s CPU 1.79s WALL ( 100 calls) Called by c_bands: init_us_2 : 26.78s CPU 13.92s WALL ( 10251 calls) cegterg : 12156.77s CPU 10013.87s WALL ( 5100 calls) Called by sum_band: sum_band:bec : 90.77s CPU 46.20s WALL ( 5100 calls) addusdens : 14.66s CPU 9.52s WALL ( 100 calls) Called by *egterg: h_psi : 7775.46s CPU 5702.07s WALL ( 30896 calls) s_psi : 358.82s CPU 357.73s WALL ( 30896 calls) g_psi : 8.27s CPU 8.58s WALL ( 25745 calls) cdiaghg : 2723.61s CPU 2730.82s WALL ( 30845 calls) cegterg:over : 487.25s CPU 486.25s WALL ( 25745 calls) cegterg:upda : 390.24s CPU 388.79s WALL ( 25745 calls) cegterg:last : 116.16s CPU 115.68s WALL ( 5100 calls) cdiaghg:chol : 107.76s CPU 109.76s WALL ( 30845 calls) cdiaghg:inve : 92.23s CPU 91.81s WALL ( 30845 calls) cdiaghg:para : 199.74s CPU 203.12s WALL ( 61690 calls) Called by h_psi: h_psi:vloc : 7127.61s CPU 5070.36s WALL ( 30896 calls) h_psi:vnl : 619.58s CPU 608.43s WALL ( 30896 calls) add_vuspsi : 272.74s CPU 271.27s WALL ( 30896 calls) General routines calbec : 650.33s CPU 491.75s WALL ( 35996 calls) fft : 10.00s CPU 5.24s WALL ( 1919 calls) fftw : 8951.64s CPU 5951.51s WALL (12171364 calls) davcio : 0.12s CPU 8.77s WALL ( 69 calls) Parallel routines fft_scatter : 5714.46s CPU 4222.35s WALL (12173283 calls) PWSCF : 4h11m CPU 3h12m WALL This run was terminated on: 20:17: 8 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=