Program PWSCF v.5.4.0 starts on 28Mar2017 at 17: 4:45 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 41 41 11 2338 2338 353 Max 42 42 12 2343 2343 361 Sum 2965 2965 843 168515 168515 25741 bravais-lattice index = 14 lattice parameter (alat) = 9.5639 a.u. unit-cell volume = 1193.7124 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 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)= 9.563903 celldm(2)= 1.009484 celldm(3)= 1.522264 celldm(4)= -0.206771 celldm(5)= -0.316722 celldm(6)= -0.204154 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.206091 0.988223 0.000000 ) a(3) = ( -0.482135 -0.422079 1.380827 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.208547 0.412911 ) b(2) = ( 0.000000 1.011917 0.309314 ) b(3) = ( 0.000000 0.000000 0.724204 ) 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 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. # 3 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) W 14.00 183.84000 W( 1.00) Li 3.00 6.94100 Li( 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= 76 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1810510), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3621020), wk = 0.0069444 k( 4) = ( 0.0000000 0.1686528 0.0515523), wk = 0.0138889 k( 5) = ( 0.0000000 0.1686528 0.2326033), wk = 0.0138889 k( 6) = ( 0.0000000 0.1686528 -0.3105496), wk = 0.0138889 k( 7) = ( 0.0000000 0.1686528 -0.1294987), wk = 0.0138889 k( 8) = ( 0.0000000 0.3373057 0.1031046), wk = 0.0138889 k( 9) = ( 0.0000000 0.3373057 0.2841556), wk = 0.0138889 k( 10) = ( 0.0000000 0.3373057 -0.2589973), wk = 0.0138889 k( 11) = ( 0.0000000 0.3373057 -0.0779463), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5059585 -0.1546569), wk = 0.0069444 k( 13) = ( 0.0000000 -0.5059585 0.0263940), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5059585 -0.5167589), wk = 0.0069444 k( 15) = ( 0.1666667 0.0347578 0.0688184), wk = 0.0138889 k( 16) = ( 0.1666667 0.0347578 0.2498694), wk = 0.0138889 k( 17) = ( 0.1666667 0.0347578 -0.2932835), wk = 0.0138889 k( 18) = ( 0.1666667 0.0347578 -0.1122326), wk = 0.0138889 k( 19) = ( 0.1666667 0.2034106 0.1203707), wk = 0.0138889 k( 20) = ( 0.1666667 0.2034106 0.3014217), wk = 0.0138889 k( 21) = ( 0.1666667 0.2034106 -0.2417312), wk = 0.0138889 k( 22) = ( 0.1666667 0.2034106 -0.0606802), wk = 0.0138889 k( 23) = ( 0.1666667 0.3720635 0.1719231), wk = 0.0138889 k( 24) = ( 0.1666667 0.3720635 0.3529740), wk = 0.0138889 k( 25) = ( 0.1666667 0.3720635 -0.1901789), wk = 0.0138889 k( 26) = ( 0.1666667 0.3720635 -0.0091279), wk = 0.0138889 k( 27) = ( 0.1666667 -0.4712008 -0.0858385), wk = 0.0138889 k( 28) = ( 0.1666667 -0.4712008 0.0952125), wk = 0.0138889 k( 29) = ( 0.1666667 -0.4712008 -0.4479405), wk = 0.0138889 k( 30) = ( 0.1666667 -0.4712008 -0.2668895), wk = 0.0138889 k( 31) = ( 0.1666667 -0.3025479 -0.0342862), wk = 0.0138889 k( 32) = ( 0.1666667 -0.3025479 0.1467648), wk = 0.0138889 k( 33) = ( 0.1666667 -0.3025479 -0.3963882), wk = 0.0138889 k( 34) = ( 0.1666667 -0.3025479 -0.2153372), wk = 0.0138889 k( 35) = ( 0.1666667 -0.1338951 0.0172661), wk = 0.0138889 k( 36) = ( 0.1666667 -0.1338951 0.1983171), wk = 0.0138889 k( 37) = ( 0.1666667 -0.1338951 -0.3448359), wk = 0.0138889 k( 38) = ( 0.1666667 -0.1338951 -0.1637849), wk = 0.0138889 k( 39) = ( 0.3333333 0.0695155 0.1376369), wk = 0.0138889 k( 40) = ( 0.3333333 0.0695155 0.3186878), wk = 0.0138889 k( 41) = ( 0.3333333 0.0695155 -0.2244651), wk = 0.0138889 k( 42) = ( 0.3333333 0.0695155 -0.0434141), wk = 0.0138889 k( 43) = ( 0.3333333 0.2381684 0.1891892), wk = 0.0138889 k( 44) = ( 0.3333333 0.2381684 0.3702402), wk = 0.0138889 k( 45) = ( 0.3333333 0.2381684 -0.1729128), wk = 0.0138889 k( 46) = ( 0.3333333 0.2381684 0.0081382), wk = 0.0138889 k( 47) = ( 0.3333333 0.4068212 0.2407415), wk = 0.0138889 k( 48) = ( 0.3333333 0.4068212 0.4217925), wk = 0.0138889 k( 49) = ( 0.3333333 0.4068212 -0.1213605), wk = 0.0138889 k( 50) = ( 0.3333333 0.4068212 0.0596905), wk = 0.0138889 k( 51) = ( 0.3333333 -0.4364430 -0.0170201), wk = 0.0138889 k( 52) = ( 0.3333333 -0.4364430 0.1640309), wk = 0.0138889 k( 53) = ( 0.3333333 -0.4364430 -0.3791221), wk = 0.0138889 k( 54) = ( 0.3333333 -0.4364430 -0.1980711), wk = 0.0138889 k( 55) = ( 0.3333333 -0.2677902 0.0345322), wk = 0.0138889 k( 56) = ( 0.3333333 -0.2677902 0.2155832), wk = 0.0138889 k( 57) = ( 0.3333333 -0.2677902 -0.3275697), wk = 0.0138889 k( 58) = ( 0.3333333 -0.2677902 -0.1465188), wk = 0.0138889 k( 59) = ( 0.3333333 -0.0991373 0.0860845), wk = 0.0138889 k( 60) = ( 0.3333333 -0.0991373 0.2671355), wk = 0.0138889 k( 61) = ( 0.3333333 -0.0991373 -0.2760174), wk = 0.0138889 k( 62) = ( 0.3333333 -0.0991373 -0.0949664), wk = 0.0138889 k( 63) = ( -0.5000000 -0.1042733 -0.2064553), wk = 0.0069444 k( 64) = ( -0.5000000 -0.1042733 -0.0254043), wk = 0.0138889 k( 65) = ( -0.5000000 -0.1042733 -0.5685572), wk = 0.0069444 k( 66) = ( -0.5000000 0.0643795 -0.1549030), wk = 0.0138889 k( 67) = ( -0.5000000 0.0643795 0.0261480), wk = 0.0138889 k( 68) = ( -0.5000000 0.0643795 -0.5170049), wk = 0.0138889 k( 69) = ( -0.5000000 0.0643795 -0.3359539), wk = 0.0138889 k( 70) = ( -0.5000000 0.2330324 -0.1033506), wk = 0.0138889 k( 71) = ( -0.5000000 0.2330324 0.0777003), wk = 0.0138889 k( 72) = ( -0.5000000 0.2330324 -0.4654526), wk = 0.0138889 k( 73) = ( -0.5000000 0.2330324 -0.2844016), wk = 0.0138889 k( 74) = ( -0.5000000 -0.6102319 -0.3611122), wk = 0.0069444 k( 75) = ( -0.5000000 -0.6102319 -0.1800612), wk = 0.0138889 k( 76) = ( -0.5000000 -0.6102319 -0.7232142), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0138889 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0138889 k( 9) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0138889 k( 10) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 11) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 15) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0138889 k( 16) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0138889 k( 17) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0138889 k( 18) = ( 0.1666667 -0.0000000 -0.2500000), wk = 0.0138889 k( 19) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0138889 k( 21) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 22) = ( 0.1666667 0.1666667 -0.2500000), wk = 0.0138889 k( 23) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0138889 k( 24) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0138889 k( 25) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0138889 k( 26) = ( 0.1666667 0.3333333 -0.2500000), wk = 0.0138889 k( 27) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0138889 k( 28) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0138889 k( 30) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0138889 k( 31) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0138889 k( 32) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0138889 k( 33) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.3333333 -0.2500000), wk = 0.0138889 k( 35) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0138889 k( 36) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0138889 k( 37) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 k( 38) = ( 0.1666667 -0.1666667 -0.2500000), wk = 0.0138889 k( 39) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0138889 k( 40) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0138889 k( 42) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0138889 k( 43) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0138889 k( 45) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0138889 k( 46) = ( 0.3333333 0.1666667 -0.2500000), wk = 0.0138889 k( 47) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 48) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0138889 k( 49) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 50) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0138889 k( 51) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0138889 k( 52) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0138889 k( 53) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 54) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0138889 k( 55) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0138889 k( 56) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0138889 k( 57) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 k( 58) = ( 0.3333333 -0.3333333 -0.2500000), wk = 0.0138889 k( 59) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0138889 k( 60) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0138889 k( 61) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0138889 k( 62) = ( 0.3333333 -0.1666667 -0.2500000), wk = 0.0138889 k( 63) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0069444 k( 64) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0138889 k( 65) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0069444 k( 66) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0138889 k( 67) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0138889 k( 68) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0138889 k( 69) = ( -0.5000000 0.1666667 -0.2500000), wk = 0.0138889 k( 70) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0138889 k( 71) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0138889 k( 72) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0138889 k( 73) = ( -0.5000000 0.3333333 -0.2500000), wk = 0.0138889 k( 74) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 75) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 76) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 168515 G-vectors FFT dimensions: ( 64, 64, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.22 Mb ( 598, 134) NL pseudopotentials 1.46 Mb ( 299, 320) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2343) G-vector shells 0.02 Mb ( 2343) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.89 Mb ( 598, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.31 Mb ( 320, 2, 134) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 111.96198, renormalised to 112.00000 Starting wfc are 212 randomized atomic wfcs total cpu time spent up to now is 38.7 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 3.011E-01 0.000E+00 total cpu time spent up to now is 103.1 secs total energy = -757.69544908 Ry Harris-Foulkes estimate = -762.74676280 Ry estimated scf accuracy < 6.77330402 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-03, avg # of iterations = 5.0 negative rho (up, down): 4.345E-03 0.000E+00 total cpu time spent up to now is 221.5 secs total energy = -688.79149029 Ry Harris-Foulkes estimate = -880.89463910 Ry estimated scf accuracy < 832890.22996308 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-03, avg # of iterations = 13.2 negative rho (up, down): 1.079E+00 0.000E+00 total cpu time spent up to now is 347.4 secs total energy = -766.76989610 Ry Harris-Foulkes estimate = -766.98597020 Ry estimated scf accuracy < 96.14139457 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-03, avg # of iterations = 6.0 negative rho (up, down): 3.557E-02 0.000E+00 total cpu time spent up to now is 461.6 secs total energy = -633.34375189 Ry Harris-Foulkes estimate = -1589.21010405 Ry estimated scf accuracy < 938997.44931725 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-03, avg # of iterations = 5.1 negative rho (up, down): 8.234E-04 0.000E+00 total cpu time spent up to now is 541.4 secs total energy = -761.21974005 Ry Harris-Foulkes estimate = -761.84745592 Ry estimated scf accuracy < 336.50640738 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-03, avg # of iterations = 3.3 negative rho (up, down): 1.493E-01 0.000E+00 total cpu time spent up to now is 609.3 secs total energy = -761.49787765 Ry Harris-Foulkes estimate = -761.72680125 Ry estimated scf accuracy < 6.46287353 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-03, avg # of iterations = 4.0 total cpu time spent up to now is 700.9 secs total energy = -721.97938942 Ry Harris-Foulkes estimate = -794.43960380 Ry estimated scf accuracy < 384608.46624466 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-03, avg # of iterations = 7.1 negative rho (up, down): 1.872E-05 0.000E+00 total cpu time spent up to now is 782.9 secs total energy = -761.43991674 Ry Harris-Foulkes estimate = -761.43844140 Ry estimated scf accuracy < 1.98221960 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 1.9 negative rho (up, down): 2.050E-05 0.000E+00 total cpu time spent up to now is 848.5 secs total energy = -761.35065591 Ry Harris-Foulkes estimate = -761.45790700 Ry estimated scf accuracy < 2.41436297 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-03, avg # of iterations = 1.5 negative rho (up, down): 1.046E-04 0.000E+00 total cpu time spent up to now is 908.3 secs total energy = -761.36549837 Ry Harris-Foulkes estimate = -761.39108202 Ry estimated scf accuracy < 1.38930474 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-03, avg # of iterations = 4.8 negative rho (up, down): 1.539E-04 0.000E+00 total cpu time spent up to now is 977.8 secs total energy = -761.36130933 Ry Harris-Foulkes estimate = -761.40657027 Ry estimated scf accuracy < 1.38051768 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 1.5 negative rho (up, down): 6.719E-03 0.000E+00 total cpu time spent up to now is 1036.4 secs total energy = -761.38900155 Ry Harris-Foulkes estimate = -761.38909699 Ry estimated scf accuracy < 1.10792078 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-04, avg # of iterations = 5.3 negative rho (up, down): 2.453E-02 0.000E+00 total cpu time spent up to now is 1118.3 secs total energy = -761.47845809 Ry Harris-Foulkes estimate = -761.48300695 Ry estimated scf accuracy < 7.15156177 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-04, avg # of iterations = 2.9 negative rho (up, down): 3.111E-02 0.000E+00 total cpu time spent up to now is 1189.2 secs total energy = -761.38016266 Ry Harris-Foulkes estimate = -761.55131202 Ry estimated scf accuracy < 37.58302900 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-04, avg # of iterations = 4.8 negative rho (up, down): 1.112E-03 0.000E+00 total cpu time spent up to now is 1278.7 secs total energy = -760.83999980 Ry Harris-Foulkes estimate = -761.62393096 Ry estimated scf accuracy < 255.90859791 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-04, avg # of iterations = 4.0 negative rho (up, down): 4.833E-01 0.000E+00 total cpu time spent up to now is 1381.4 secs total energy = -761.60977108 Ry Harris-Foulkes estimate = -761.43548048 Ry estimated scf accuracy < 3.52731189 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-04, avg # of iterations = 6.0 negative rho (up, down): 4.500E-02 0.000E+00 total cpu time spent up to now is 1493.5 secs total energy = -659.73523358 Ry Harris-Foulkes estimate = -1051.54963309 Ry estimated scf accuracy < 1004408.72241861 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-04, avg # of iterations = 5.7 negative rho (up, down): 9.856E-03 0.000E+00 total cpu time spent up to now is 1613.6 secs total energy = -751.73796357 Ry Harris-Foulkes estimate = -762.62767942 Ry estimated scf accuracy < 62096.16408375 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-04, avg # of iterations = 5.7 negative rho (up, down): 1.054E-03 0.000E+00 total cpu time spent up to now is 1709.0 secs total energy = -761.36234043 Ry Harris-Foulkes estimate = -761.45496853 Ry estimated scf accuracy < 17.87265648 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-04, avg # of iterations = 2.0 negative rho (up, down): 1.037E-04 0.000E+00 total cpu time spent up to now is 1773.1 secs total energy = -761.34245067 Ry Harris-Foulkes estimate = -761.41504579 Ry estimated scf accuracy < 3.58060860 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-04, avg # of iterations = 1.0 negative rho (up, down): 4.545E-04 0.000E+00 total cpu time spent up to now is 1827.4 secs total energy = -761.37311324 Ry Harris-Foulkes estimate = -761.37189932 Ry estimated scf accuracy < 1.78015966 Ry iteration # 22 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-04, avg # of iterations = 1.0 negative rho (up, down): 3.323E-05 0.000E+00 total cpu time spent up to now is 1889.0 secs total energy = -761.37359499 Ry Harris-Foulkes estimate = -761.37962995 Ry estimated scf accuracy < 1.93496893 Ry iteration # 23 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-04, avg # of iterations = 1.0 negative rho (up, down): 1.067E-03 0.000E+00 total cpu time spent up to now is 1950.2 secs total energy = -761.38129930 Ry Harris-Foulkes estimate = -761.37846238 Ry estimated scf accuracy < 1.47844868 Ry iteration # 24 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-04, avg # of iterations = 1.0 negative rho (up, down): 1.007E-03 0.000E+00 total cpu time spent up to now is 2007.8 secs total energy = -761.39564265 Ry Harris-Foulkes estimate = -761.39774172 Ry estimated scf accuracy < 2.37999083 Ry iteration # 25 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-04, avg # of iterations = 1.0 negative rho (up, down): 2.068E-03 0.000E+00 total cpu time spent up to now is 2062.8 secs total energy = -761.40800142 Ry Harris-Foulkes estimate = -761.39998829 Ry estimated scf accuracy < 2.45749792 Ry iteration # 26 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-04, avg # of iterations = 1.0 negative rho (up, down): 7.203E-02 0.000E+00 total cpu time spent up to now is 2119.8 secs total energy = -761.37631070 Ry Harris-Foulkes estimate = -761.41377066 Ry estimated scf accuracy < 3.37383379 Ry iteration # 27 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-04, avg # of iterations = 4.0 negative rho (up, down): 5.958E-01 0.000E+00 total cpu time spent up to now is 2235.5 secs total energy = -751.19464120 Ry Harris-Foulkes estimate = -762.53613516 Ry estimated scf accuracy < 43877.52944486 Ry iteration # 28 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-04, avg # of iterations = 6.0 negative rho (up, down): 1.420E-03 0.000E+00 total cpu time spent up to now is 2366.2 secs total energy = -664.46058689 Ry Harris-Foulkes estimate = -1201.01270955 Ry estimated scf accuracy < 852800.49618189 Ry iteration # 29 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-04, avg # of iterations = 7.8 negative rho (up, down): 1.416E-02 0.000E+00 total cpu time spent up to now is 2484.5 secs total energy = -761.43709940 Ry Harris-Foulkes estimate = -761.39821678 Ry estimated scf accuracy < 3.46714881 Ry iteration # 30 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-04, avg # of iterations = 2.0 negative rho (up, down): 2.788E-04 0.000E+00 total cpu time spent up to now is 2546.5 secs total energy = -761.30480431 Ry Harris-Foulkes estimate = -761.48637147 Ry estimated scf accuracy < 23.56233508 Ry iteration # 31 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-04, avg # of iterations = 2.0 negative rho (up, down): 1.017E-04 0.000E+00 total cpu time spent up to now is 2605.3 secs total energy = -761.37481613 Ry Harris-Foulkes estimate = -761.38943868 Ry estimated scf accuracy < 1.94615790 Ry iteration # 32 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-04, avg # of iterations = 1.0 negative rho (up, down): 6.444E-02 0.000E+00 total cpu time spent up to now is 2663.9 secs total energy = -761.41247227 Ry Harris-Foulkes estimate = -761.38066505 Ry estimated scf accuracy < 1.43996213 Ry iteration # 33 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-04, avg # of iterations = 4.0 negative rho (up, down): 9.057E-05 0.000E+00 total cpu time spent up to now is 2771.7 secs total energy = -736.47903799 Ry Harris-Foulkes estimate = -767.53895383 Ry estimated scf accuracy < 245612.63008038 Ry iteration # 34 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-04, avg # of iterations = 8.8 negative rho (up, down): 7.880E-05 0.000E+00 total cpu time spent up to now is 2865.5 secs total energy = -761.36909380 Ry Harris-Foulkes estimate = -761.37839632 Ry estimated scf accuracy < 1.12604040 Ry iteration # 35 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-04, avg # of iterations = 1.0 negative rho (up, down): 1.684E-04 0.000E+00 total cpu time spent up to now is 2922.0 secs total energy = -761.37774396 Ry Harris-Foulkes estimate = -761.37735893 Ry estimated scf accuracy < 1.08811994 Ry iteration # 36 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-04, avg # of iterations = 1.0 negative rho (up, down): 3.294E-01 0.000E+00 total cpu time spent up to now is 2985.0 secs total energy = -761.47758992 Ry Harris-Foulkes estimate = -761.38093101 Ry estimated scf accuracy < 1.13639755 Ry iteration # 37 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-04, avg # of iterations = 5.0 negative rho (up, down): 5.192E-02 0.000E+00 total cpu time spent up to now is 3107.3 secs total energy = -684.50387088 Ry Harris-Foulkes estimate = -889.46125548 Ry estimated scf accuracy < 733424.93119616 Ry iteration # 38 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-04, avg # of iterations = 5.2 negative rho (up, down): 5.883E-03 0.000E+00 total cpu time spent up to now is 3229.2 secs total energy = -742.77225444 Ry Harris-Foulkes estimate = -763.60859361 Ry estimated scf accuracy < 146721.48566747 Ry iteration # 39 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-04, avg # of iterations = 8.1 negative rho (up, down): 1.279E-03 0.000E+00 total cpu time spent up to now is 3322.3 secs total energy = -761.34180691 Ry Harris-Foulkes estimate = -761.39811152 Ry estimated scf accuracy < 6.28629504 Ry iteration # 40 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-04, avg # of iterations = 2.0 negative rho (up, down): 3.177E-05 0.000E+00 total cpu time spent up to now is 3382.4 secs total energy = -761.36026849 Ry Harris-Foulkes estimate = -761.39524336 Ry estimated scf accuracy < 2.82618860 Ry iteration # 41 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-04, avg # of iterations = 1.0 total cpu time spent up to now is 3439.2 secs total energy = -761.37781161 Ry Harris-Foulkes estimate = -761.37746027 Ry estimated scf accuracy < 1.11993735 Ry iteration # 42 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-04, avg # of iterations = 1.0 negative rho (up, down): 4.085E-01 0.000E+00 total cpu time spent up to now is 3501.3 secs total energy = -761.53090821 Ry Harris-Foulkes estimate = -761.38310310 Ry estimated scf accuracy < 1.27635275 Ry iteration # 43 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-04, avg # of iterations = 5.3 total cpu time spent up to now is 3616.9 secs total energy = -678.54248952 Ry Harris-Foulkes estimate = -966.71144035 Ry estimated scf accuracy < 737974.12777694 Ry iteration # 44 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-04, avg # of iterations = 7.4 total cpu time spent up to now is 3721.8 secs total energy = -761.37538855 Ry Harris-Foulkes estimate = -761.37893594 Ry estimated scf accuracy < 1.05237621 Ry iteration # 45 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-04, avg # of iterations = 1.0 total cpu time spent up to now is 3778.8 secs total energy = -761.37935239 Ry Harris-Foulkes estimate = -761.37929172 Ry estimated scf accuracy < 1.09624879 Ry iteration # 46 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-04, avg # of iterations = 1.0 negative rho (up, down): 6.455E-02 0.000E+00 total cpu time spent up to now is 3836.1 secs total energy = -761.39926660 Ry Harris-Foulkes estimate = -761.38047852 Ry estimated scf accuracy < 1.11365541 Ry iteration # 47 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-04, avg # of iterations = 4.1 negative rho (up, down): 1.407E-02 0.000E+00 total cpu time spent up to now is 3938.9 secs total energy = -745.79845188 Ry Harris-Foulkes estimate = -763.13224951 Ry estimated scf accuracy < 108555.43665227 Ry iteration # 48 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-04, avg # of iterations = 5.5 negative rho (up, down): 3.795E-05 0.000E+00 total cpu time spent up to now is 4047.1 secs total energy = -761.27713800 Ry Harris-Foulkes estimate = -761.46778796 Ry estimated scf accuracy < 30.17454219 Ry iteration # 49 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-04, avg # of iterations = 2.0 negative rho (up, down): 5.900E-05 0.000E+00 total cpu time spent up to now is 4110.6 secs total energy = -761.37767388 Ry Harris-Foulkes estimate = -761.38041279 Ry estimated scf accuracy < 1.80867260 Ry iteration # 50 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-04, avg # of iterations = 1.0 total cpu time spent up to now is 4165.6 secs total energy = -761.37038774 Ry Harris-Foulkes estimate = -761.38235685 Ry estimated scf accuracy < 1.45204891 Ry iteration # 51 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-04, avg # of iterations = 1.0 total cpu time spent up to now is 4226.7 secs total energy = -761.37553228 Ry Harris-Foulkes estimate = -761.37725234 Ry estimated scf accuracy < 1.04260788 Ry iteration # 52 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-04, avg # of iterations = 1.0 negative rho (up, down): 1.577E-01 0.000E+00 total cpu time spent up to now is 4284.9 secs total energy = -761.43404287 Ry Harris-Foulkes estimate = -761.38035434 Ry estimated scf accuracy < 1.15295311 Ry iteration # 53 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-04, avg # of iterations = 4.0 negative rho (up, down): 4.697E-04 0.000E+00 total cpu time spent up to now is 4378.5 secs total energy = -724.44792094 Ry Harris-Foulkes estimate = -798.44347867 Ry estimated scf accuracy < 421596.95791252 Ry iteration # 54 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-04, avg # of iterations = 9.1 negative rho (up, down): 8.965E-04 0.000E+00 total cpu time spent up to now is 4487.0 secs total energy = -761.37836808 Ry Harris-Foulkes estimate = -761.38061890 Ry estimated scf accuracy < 1.88070222 Ry iteration # 55 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-04, avg # of iterations = 1.0 negative rho (up, down): 2.578E-02 0.000E+00 total cpu time spent up to now is 4544.5 secs total energy = -761.39449544 Ry Harris-Foulkes estimate = -761.38941696 Ry estimated scf accuracy < 2.24306477 Ry iteration # 56 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-04, avg # of iterations = 2.8 negative rho (up, down): 1.133E-01 0.000E+00 total cpu time spent up to now is 4617.5 secs total energy = -761.13810589 Ry Harris-Foulkes estimate = -761.50434089 Ry estimated scf accuracy < 88.77218427 Ry iteration # 57 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-04, avg # of iterations = 4.5 negative rho (up, down): 2.933E-02 0.000E+00 total cpu time spent up to now is 4736.5 secs total energy = -730.42803614 Ry Harris-Foulkes estimate = -774.81168231 Ry estimated scf accuracy < 305069.00182096 Ry iteration # 58 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-04, avg # of iterations = 5.1 total cpu time spent up to now is 4843.8 secs total energy = -760.66802267 Ry Harris-Foulkes estimate = -761.59290694 Ry estimated scf accuracy < 513.24411780 Ry iteration # 59 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-04, avg # of iterations = 5.0 negative rho (up, down): 1.254E-03 0.000E+00 total cpu time spent up to now is 4927.9 secs total energy = -761.37434622 Ry Harris-Foulkes estimate = -761.38361529 Ry estimated scf accuracy < 0.94172776 Ry iteration # 60 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-04, avg # of iterations = 1.0 negative rho (up, down): 1.046E-02 0.000E+00 total cpu time spent up to now is 4988.1 secs total energy = -761.36947527 Ry Harris-Foulkes estimate = -761.38769440 Ry estimated scf accuracy < 2.06889798 Ry iteration # 61 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-04, avg # of iterations = 2.0 negative rho (up, down): 1.558E-02 0.000E+00 total cpu time spent up to now is 5053.8 secs total energy = -761.29111024 Ry Harris-Foulkes estimate = -761.44516712 Ry estimated scf accuracy < 15.41493641 Ry iteration # 62 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-04, avg # of iterations = 3.0 negative rho (up, down): 3.832E-04 0.000E+00 total cpu time spent up to now is 5133.8 secs total energy = -761.25321585 Ry Harris-Foulkes estimate = -761.49644419 Ry estimated scf accuracy < 57.41954315 Ry iteration # 63 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-04, avg # of iterations = 3.0 total cpu time spent up to now is 5207.0 secs total energy = -761.35176170 Ry Harris-Foulkes estimate = -761.40908248 Ry estimated scf accuracy < 1.84099753 Ry iteration # 64 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-04, avg # of iterations = 1.0 negative rho (up, down): 1.866E-03 0.000E+00 total cpu time spent up to now is 5269.4 secs total energy = -761.37061866 Ry Harris-Foulkes estimate = -761.37023903 Ry estimated scf accuracy < 0.90382997 Ry iteration # 65 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-04, avg # of iterations = 1.0 negative rho (up, down): 7.521E-04 0.000E+00 total cpu time spent up to now is 5326.8 secs total energy = -761.37463231 Ry Harris-Foulkes estimate = -761.39482094 Ry estimated scf accuracy < 3.01954328 Ry iteration # 66 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-04, avg # of iterations = 1.0 negative rho (up, down): 5.982E-02 0.000E+00 total cpu time spent up to now is 5383.9 secs total energy = -761.42093396 Ry Harris-Foulkes estimate = -761.39355582 Ry estimated scf accuracy < 2.38779811 Ry iteration # 67 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-04, avg # of iterations = 4.0 negative rho (up, down): 1.414E-02 0.000E+00 total cpu time spent up to now is 5491.3 secs total energy = -740.10063686 Ry Harris-Foulkes estimate = -765.71042052 Ry estimated scf accuracy < 203290.05473456 Ry iteration # 68 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-04, avg # of iterations = 7.4 total cpu time spent up to now is 5602.9 secs total energy = -761.29353245 Ry Harris-Foulkes estimate = -761.45758319 Ry estimated scf accuracy < 30.84592202 Ry iteration # 69 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-04, avg # of iterations = 2.5 negative rho (up, down): 8.321E-04 0.000E+00 total cpu time spent up to now is 5672.4 secs total energy = -761.36369967 Ry Harris-Foulkes estimate = -761.39871188 Ry estimated scf accuracy < 1.48508710 Ry iteration # 70 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-04, avg # of iterations = 1.0 negative rho (up, down): 8.366E-02 0.000E+00 total cpu time spent up to now is 5729.1 secs total energy = -761.38262014 Ry Harris-Foulkes estimate = -761.38297234 Ry estimated scf accuracy < 1.83751172 Ry iteration # 71 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-04, avg # of iterations = 4.0 negative rho (up, down): 1.208E-02 0.000E+00 total cpu time spent up to now is 5830.1 secs total energy = -729.00557225 Ry Harris-Foulkes estimate = -773.38274560 Ry estimated scf accuracy < 308732.52761638 Ry iteration # 72 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-04, avg # of iterations = 8.2 total cpu time spent up to now is 5937.1 secs total energy = -761.24730506 Ry Harris-Foulkes estimate = -761.44337918 Ry estimated scf accuracy < 33.09721474 Ry iteration # 73 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-04, avg # of iterations = 2.8 total cpu time spent up to now is 6007.6 secs total energy = -761.36780626 Ry Harris-Foulkes estimate = -761.37614325 Ry estimated scf accuracy < 0.52180952 Ry iteration # 74 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-04, avg # of iterations = 1.0 negative rho (up, down): 2.548E-02 0.000E+00 total cpu time spent up to now is 6070.8 secs total energy = -761.37558430 Ry Harris-Foulkes estimate = -761.38250062 Ry estimated scf accuracy < 0.49970122 Ry iteration # 75 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-04, avg # of iterations = 4.9 total cpu time spent up to now is 6164.3 secs total energy = -760.84403157 Ry Harris-Foulkes estimate = -761.53504278 Ry estimated scf accuracy < 237.78723197 Ry iteration # 76 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-04, avg # of iterations = 4.6 negative rho (up, down): 2.839E-02 0.000E+00 total cpu time spent up to now is 6265.9 secs total energy = -761.38246114 Ry Harris-Foulkes estimate = -761.37677578 Ry estimated scf accuracy < 0.40416038 Ry iteration # 77 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 4.2 total cpu time spent up to now is 6363.9 secs total energy = -760.66191503 Ry Harris-Foulkes estimate = -761.56150527 Ry estimated scf accuracy < 355.82786854 Ry iteration # 78 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 4.9 negative rho (up, down): 1.914E-03 0.000E+00 total cpu time spent up to now is 6467.3 secs total energy = -761.39680376 Ry Harris-Foulkes estimate = -761.38155105 Ry estimated scf accuracy < 0.60108173 Ry iteration # 79 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 1.1 negative rho (up, down): 1.545E-02 0.000E+00 total cpu time spent up to now is 6521.0 secs total energy = -761.34448299 Ry Harris-Foulkes estimate = -761.40727860 Ry estimated scf accuracy < 3.61127523 Ry iteration # 80 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 3.0 negative rho (up, down): 1.093E-01 0.000E+00 total cpu time spent up to now is 6605.8 secs total energy = -761.24317168 Ry Harris-Foulkes estimate = -761.44740860 Ry estimated scf accuracy < 39.04712829 Ry iteration # 81 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 5.0 negative rho (up, down): 1.330E-03 0.000E+00 total cpu time spent up to now is 6716.2 secs total energy = -725.42199984 Ry Harris-Foulkes estimate = -782.21153604 Ry estimated scf accuracy < 364317.58503513 Ry iteration # 82 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 7.9 negative rho (up, down): 1.919E-04 0.000E+00 total cpu time spent up to now is 6819.2 secs total energy = -761.36612455 Ry Harris-Foulkes estimate = -761.39435487 Ry estimated scf accuracy < 3.07187141 Ry iteration # 83 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 2.0 total cpu time spent up to now is 6883.4 secs total energy = -761.39453746 Ry Harris-Foulkes estimate = -761.39158051 Ry estimated scf accuracy < 1.40204031 Ry iteration # 84 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 1.0 total cpu time spent up to now is 6938.6 secs total energy = -761.36375885 Ry Harris-Foulkes estimate = -761.40169325 Ry estimated scf accuracy < 1.21274803 Ry iteration # 85 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 1.0 total cpu time spent up to now is 6990.1 secs total energy = -761.37342536 Ry Harris-Foulkes estimate = -761.37647544 Ry estimated scf accuracy < 0.45058306 Ry iteration # 86 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 1.0 negative rho (up, down): 2.535E-02 0.000E+00 total cpu time spent up to now is 7044.3 secs total energy = -761.38648529 Ry Harris-Foulkes estimate = -761.37793533 Ry estimated scf accuracy < 0.49708014 Ry iteration # 87 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 4.8 negative rho (up, down): 3.255E-02 0.000E+00 total cpu time spent up to now is 7140.6 secs total energy = -760.88628401 Ry Harris-Foulkes estimate = -761.53487310 Ry estimated scf accuracy < 221.17807204 Ry iteration # 88 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 4.3 total cpu time spent up to now is 7248.5 secs total energy = -759.91961628 Ry Harris-Foulkes estimate = -761.71688633 Ry estimated scf accuracy < 1572.03910592 Ry iteration # 89 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 5.1 negative rho (up, down): 3.512E-03 0.000E+00 total cpu time spent up to now is 7353.3 secs total energy = -761.38746507 Ry Harris-Foulkes estimate = -761.38925285 Ry estimated scf accuracy < 0.79360281 Ry iteration # 90 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 2.0 negative rho (up, down): 1.215E-01 0.000E+00 total cpu time spent up to now is 7417.0 secs total energy = -761.37986973 Ry Harris-Foulkes estimate = -761.40225261 Ry estimated scf accuracy < 4.23375071 Ry iteration # 91 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 5.0 negative rho (up, down): 3.548E-04 0.000E+00 total cpu time spent up to now is 7515.4 secs total energy = -723.90602267 Ry Harris-Foulkes estimate = -787.27287328 Ry estimated scf accuracy < 387958.78220463 Ry iteration # 92 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 10.5 total cpu time spent up to now is 7635.1 secs total energy = -761.36801452 Ry Harris-Foulkes estimate = -761.38302904 Ry estimated scf accuracy < 1.53100028 Ry iteration # 93 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 1.2 total cpu time spent up to now is 7690.7 secs total energy = -761.37178037 Ry Harris-Foulkes estimate = -761.37802296 Ry estimated scf accuracy < 0.74617337 Ry iteration # 94 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 1.0 total cpu time spent up to now is 7744.7 secs total energy = -761.37760173 Ry Harris-Foulkes estimate = -761.37742454 Ry estimated scf accuracy < 0.59904935 Ry iteration # 95 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 1.0 negative rho (up, down): 2.623E-03 0.000E+00 total cpu time spent up to now is 7796.1 secs total energy = -761.39081263 Ry Harris-Foulkes estimate = -761.37876584 Ry estimated scf accuracy < 0.62888178 Ry iteration # 96 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 1.9 negative rho (up, down): 1.830E-02 0.000E+00 total cpu time spent up to now is 7853.5 secs total energy = -761.35975621 Ry Harris-Foulkes estimate = -761.41095282 Ry estimated scf accuracy < 3.88008167 Ry iteration # 97 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 3.9 negative rho (up, down): 6.099E-02 0.000E+00 total cpu time spent up to now is 7943.4 secs total energy = -761.10060913 Ry Harris-Foulkes estimate = -761.48901982 Ry estimated scf accuracy < 70.57492967 Ry iteration # 98 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 5.0 total cpu time spent up to now is 8061.0 secs total energy = -738.33909474 Ry Harris-Foulkes estimate = -766.67557307 Ry estimated scf accuracy < 229493.02558496 Ry iteration # 99 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 7.2 total cpu time spent up to now is 8169.3 secs total energy = -761.37326561 Ry Harris-Foulkes estimate = -761.38339224 Ry estimated scf accuracy < 0.81037894 Ry iteration #100 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 1.0 negative rho (up, down): 2.432E-02 0.000E+00 total cpu time spent up to now is 8235.3 secs total energy = -761.39220320 Ry Harris-Foulkes estimate = -761.37936138 Ry estimated scf accuracy < 1.04352729 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Li4WO5.save init_run : 57.60s CPU 36.36s WALL ( 1 calls) electrons : 11431.23s CPU 8196.73s WALL ( 1 calls) Called by init_run: wfcinit : 56.28s CPU 35.50s WALL ( 1 calls) potinit : 0.24s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 9468.53s CPU 7178.47s WALL ( 100 calls) sum_band : 1937.60s CPU 1003.99s WALL ( 100 calls) v_of_rho : 2.25s CPU 1.20s WALL ( 101 calls) v_h : 0.16s CPU 0.09s WALL ( 101 calls) v_xc : 2.10s CPU 1.11s WALL ( 101 calls) newd : 20.50s CPU 11.75s WALL ( 101 calls) mix_rho : 2.01s CPU 1.04s WALL ( 100 calls) Called by c_bands: init_us_2 : 28.20s CPU 15.00s WALL ( 15276 calls) cegterg : 9208.50s CPU 7041.67s WALL ( 7600 calls) Called by sum_band: sum_band:bec : 120.18s CPU 61.02s WALL ( 7600 calls) addusdens : 9.30s CPU 6.03s WALL ( 100 calls) Called by *egterg: h_psi : 5973.54s CPU 4147.41s WALL ( 34807 calls) s_psi : 413.44s CPU 312.08s WALL ( 34807 calls) g_psi : 7.45s CPU 6.14s WALL ( 27131 calls) cdiaghg : 1768.39s CPU 1698.34s WALL ( 34731 calls) cegterg:over : 317.10s CPU 316.68s WALL ( 27131 calls) cegterg:upda : 297.45s CPU 251.03s WALL ( 27131 calls) cegterg:last : 85.78s CPU 85.24s WALL ( 7676 calls) cdiaghg:chol : 68.24s CPU 66.41s WALL ( 34731 calls) cdiaghg:inve : 55.35s CPU 53.24s WALL ( 34731 calls) cdiaghg:para : 127.24s CPU 123.61s WALL ( 69462 calls) Called by h_psi: h_psi:vloc : 5161.35s CPU 3558.06s WALL ( 34807 calls) h_psi:vnl : 792.03s CPU 576.38s WALL ( 34807 calls) add_vuspsi : 369.85s CPU 267.26s WALL ( 34807 calls) General routines calbec : 698.92s CPU 450.11s WALL ( 42407 calls) fft : 4.80s CPU 2.60s WALL ( 1919 calls) fftw : 6356.85s CPU 4145.57s WALL (12509232 calls) davcio : 0.11s CPU 2.73s WALL ( 94 calls) Parallel routines fft_scatter : 5024.87s CPU 3399.25s WALL (12511151 calls) PWSCF : 3h11m CPU 2h17m WALL This run was terminated on: 19:22: 4 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=