Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:44:48 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 47 47 13 1917 1917 277 Max 48 48 14 1921 1921 281 Sum 3395 3395 945 138195 138195 20069 bravais-lattice index = 14 lattice parameter (alat) = 10.7967 a.u. unit-cell volume = 978.4527 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 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)= 10.796734 celldm(2)= 1.000000 celldm(3)= 0.874088 celldm(4)= 0.008640 celldm(5)= 0.008640 celldm(6)= 0.456999 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.456999 0.889467 0.000000 ) a(3) = ( 0.007552 0.004610 0.874043 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.513790 -0.005930 ) b(2) = ( 0.000000 1.124269 -0.005930 ) b(3) = ( 0.000000 0.000000 1.144109 ) 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= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2288217), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4576435), wk = 0.0160000 k( 4) = ( 0.0000000 0.2248537 -0.0011861), wk = 0.0160000 k( 5) = ( 0.0000000 0.2248537 0.2276357), wk = 0.0160000 k( 6) = ( 0.0000000 0.2248537 0.4564574), wk = 0.0160000 k( 7) = ( 0.0000000 0.2248537 -0.4588295), wk = 0.0160000 k( 8) = ( 0.0000000 0.2248537 -0.2300078), wk = 0.0160000 k( 9) = ( 0.0000000 0.4497075 -0.0023721), wk = 0.0160000 k( 10) = ( 0.0000000 0.4497075 0.2264496), wk = 0.0160000 k( 11) = ( 0.0000000 0.4497075 0.4552714), wk = 0.0160000 k( 12) = ( 0.0000000 0.4497075 -0.4600156), wk = 0.0160000 k( 13) = ( 0.0000000 0.4497075 -0.2311939), wk = 0.0160000 k( 14) = ( 0.2000000 -0.1027580 -0.0011861), wk = 0.0160000 k( 15) = ( 0.2000000 -0.1027580 0.2276357), wk = 0.0160000 k( 16) = ( 0.2000000 -0.1027580 0.4564574), wk = 0.0160000 k( 17) = ( 0.2000000 -0.1027580 -0.4588295), wk = 0.0160000 k( 18) = ( 0.2000000 -0.1027580 -0.2300078), wk = 0.0160000 k( 19) = ( 0.2000000 0.1220958 -0.0023721), wk = 0.0160000 k( 20) = ( 0.2000000 0.1220958 0.2264496), wk = 0.0160000 k( 21) = ( 0.2000000 0.1220958 0.4552714), wk = 0.0160000 k( 22) = ( 0.2000000 0.1220958 -0.4600156), wk = 0.0160000 k( 23) = ( 0.2000000 0.1220958 -0.2311939), wk = 0.0160000 k( 24) = ( 0.2000000 0.3469495 -0.0035582), wk = 0.0160000 k( 25) = ( 0.2000000 0.3469495 0.2252636), wk = 0.0160000 k( 26) = ( 0.2000000 0.3469495 0.4540853), wk = 0.0160000 k( 27) = ( 0.2000000 0.3469495 -0.4612017), wk = 0.0160000 k( 28) = ( 0.2000000 0.3469495 -0.2323799), wk = 0.0160000 k( 29) = ( 0.2000000 -0.5524654 0.0011861), wk = 0.0160000 k( 30) = ( 0.2000000 -0.5524654 0.2300078), wk = 0.0160000 k( 31) = ( 0.2000000 -0.5524654 0.4588295), wk = 0.0160000 k( 32) = ( 0.2000000 -0.5524654 -0.4564574), wk = 0.0160000 k( 33) = ( 0.2000000 -0.5524654 -0.2276357), wk = 0.0160000 k( 34) = ( 0.2000000 -0.3276117 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.3276117 0.2288217), wk = 0.0160000 k( 36) = ( 0.2000000 -0.3276117 0.4576435), wk = 0.0160000 k( 37) = ( 0.2000000 -0.3276117 -0.4576435), wk = 0.0160000 k( 38) = ( 0.2000000 -0.3276117 -0.2288217), wk = 0.0160000 k( 39) = ( 0.4000000 -0.2055159 -0.0023721), wk = 0.0160000 k( 40) = ( 0.4000000 -0.2055159 0.2264496), wk = 0.0160000 k( 41) = ( 0.4000000 -0.2055159 0.4552714), wk = 0.0160000 k( 42) = ( 0.4000000 -0.2055159 -0.4600156), wk = 0.0160000 k( 43) = ( 0.4000000 -0.2055159 -0.2311939), wk = 0.0160000 k( 44) = ( 0.4000000 0.0193378 -0.0035582), wk = 0.0160000 k( 45) = ( 0.4000000 0.0193378 0.2252636), wk = 0.0160000 k( 46) = ( 0.4000000 0.0193378 0.4540853), wk = 0.0160000 k( 47) = ( 0.4000000 0.0193378 -0.4612017), wk = 0.0160000 k( 48) = ( 0.4000000 0.0193378 -0.2323799), wk = 0.0160000 k( 49) = ( 0.4000000 0.2441915 -0.0047442), wk = 0.0160000 k( 50) = ( 0.4000000 0.2441915 0.2240775), wk = 0.0160000 k( 51) = ( 0.4000000 0.2441915 0.4528993), wk = 0.0160000 k( 52) = ( 0.4000000 0.2441915 -0.4623877), wk = 0.0160000 k( 53) = ( 0.4000000 0.2441915 -0.2335660), wk = 0.0160000 k( 54) = ( 0.4000000 -0.6552234 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.6552234 0.2288217), wk = 0.0160000 k( 56) = ( 0.4000000 -0.6552234 0.4576435), wk = 0.0160000 k( 57) = ( 0.4000000 -0.6552234 -0.4576435), wk = 0.0160000 k( 58) = ( 0.4000000 -0.6552234 -0.2288217), wk = 0.0160000 k( 59) = ( 0.4000000 -0.4303697 -0.0011861), wk = 0.0160000 k( 60) = ( 0.4000000 -0.4303697 0.2276357), wk = 0.0160000 k( 61) = ( 0.4000000 -0.4303697 0.4564574), wk = 0.0160000 k( 62) = ( 0.4000000 -0.4303697 -0.4588295), wk = 0.0160000 k( 63) = ( 0.4000000 -0.4303697 -0.2300078), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 138195 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.80 Mb ( 496, 106) NL pseudopotentials 0.89 Mb ( 248, 236) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1920) G-vector shells 0.01 Mb ( 1890) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.21 Mb ( 496, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.76 Mb ( 236, 2, 106) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 87.98042, renormalised to 88.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 21.4 secs per-process dynamical memory: 9.1 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): 6.663E-01 0.000E+00 total cpu time spent up to now is 51.6 secs total energy = -633.48261036 Ry Harris-Foulkes estimate = -637.64100655 Ry estimated scf accuracy < 6.48625257 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-03, avg # of iterations = 5.0 negative rho (up, down): 1.862E-03 0.000E+00 total cpu time spent up to now is 106.8 secs total energy = -516.07579342 Ry Harris-Foulkes estimate = -1222.40247001 Ry estimated scf accuracy < 1157058.96483800 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-03, avg # of iterations = 13.6 negative rho (up, down): 7.433E-01 0.000E+00 total cpu time spent up to now is 164.5 secs total energy = -634.87720140 Ry Harris-Foulkes estimate = -641.58466614 Ry estimated scf accuracy < 49.51175119 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-03, avg # of iterations = 5.0 total cpu time spent up to now is 218.1 secs total energy = -515.83322949 Ry Harris-Foulkes estimate = -1169.00986529 Ry estimated scf accuracy < 921286.51720468 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-03, avg # of iterations = 7.1 negative rho (up, down): 3.974E-03 0.000E+00 total cpu time spent up to now is 259.3 secs total energy = -636.32570171 Ry Harris-Foulkes estimate = -636.80480202 Ry estimated scf accuracy < 2.08479706 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 5.1 negative rho (up, down): 6.590E-05 0.000E+00 total cpu time spent up to now is 294.6 secs total energy = -636.49002503 Ry Harris-Foulkes estimate = -636.50532973 Ry estimated scf accuracy < 2.64089191 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 1.0 negative rho (up, down): 3.059E-03 0.000E+00 total cpu time spent up to now is 321.5 secs total energy = -636.44912431 Ry Harris-Foulkes estimate = -636.51788883 Ry estimated scf accuracy < 2.03245117 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-03, avg # of iterations = 1.0 negative rho (up, down): 2.143E-04 0.000E+00 total cpu time spent up to now is 348.2 secs total energy = -636.45679712 Ry Harris-Foulkes estimate = -636.50531068 Ry estimated scf accuracy < 4.98710642 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-03, avg # of iterations = 1.0 negative rho (up, down): 7.468E-04 0.000E+00 total cpu time spent up to now is 375.1 secs total energy = -636.46365289 Ry Harris-Foulkes estimate = -636.49108117 Ry estimated scf accuracy < 2.90187711 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-03, avg # of iterations = 1.0 total cpu time spent up to now is 401.9 secs total energy = -636.42366650 Ry Harris-Foulkes estimate = -636.48255495 Ry estimated scf accuracy < 2.30408010 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-03, avg # of iterations = 1.0 negative rho (up, down): 1.890E-01 0.000E+00 total cpu time spent up to now is 428.5 secs total energy = -636.52896481 Ry Harris-Foulkes estimate = -636.46007083 Ry estimated scf accuracy < 0.83271809 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-04, avg # of iterations = 5.0 negative rho (up, down): 1.953E-02 0.000E+00 total cpu time spent up to now is 483.8 secs total energy = -589.50136945 Ry Harris-Foulkes estimate = -679.74663025 Ry estimated scf accuracy < 673162.33434147 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-04, avg # of iterations = 7.1 negative rho (up, down): 4.244E-02 0.000E+00 total cpu time spent up to now is 533.8 secs total energy = -636.28267945 Ry Harris-Foulkes estimate = -636.55212534 Ry estimated scf accuracy < 43.62647685 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-04, avg # of iterations = 4.1 negative rho (up, down): 2.394E-02 0.000E+00 total cpu time spent up to now is 585.0 secs total energy = -628.71588831 Ry Harris-Foulkes estimate = -637.26073083 Ry estimated scf accuracy < 35965.53616408 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-04, avg # of iterations = 8.2 negative rho (up, down): 4.752E-03 0.000E+00 total cpu time spent up to now is 634.1 secs total energy = -636.42805572 Ry Harris-Foulkes estimate = -636.56376600 Ry estimated scf accuracy < 45.86415837 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-04, avg # of iterations = 2.3 negative rho (up, down): 6.640E-04 0.000E+00 total cpu time spent up to now is 664.2 secs total energy = -636.47472435 Ry Harris-Foulkes estimate = -636.49323867 Ry estimated scf accuracy < 6.47668821 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-04, avg # of iterations = 1.0 total cpu time spent up to now is 690.9 secs total energy = -636.44571856 Ry Harris-Foulkes estimate = -636.48084966 Ry estimated scf accuracy < 3.82685594 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-04, avg # of iterations = 1.0 negative rho (up, down): 1.391E-03 0.000E+00 total cpu time spent up to now is 717.7 secs total energy = -636.46313131 Ry Harris-Foulkes estimate = -636.46137236 Ry estimated scf accuracy < 1.43563406 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-04, avg # of iterations = 1.0 total cpu time spent up to now is 744.5 secs total energy = -636.45714262 Ry Harris-Foulkes estimate = -636.47547087 Ry estimated scf accuracy < 2.39817378 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-04, avg # of iterations = 1.0 total cpu time spent up to now is 771.4 secs total energy = -636.46282206 Ry Harris-Foulkes estimate = -636.46481763 Ry estimated scf accuracy < 1.24045331 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-04, avg # of iterations = 1.0 negative rho (up, down): 1.276E-01 0.000E+00 total cpu time spent up to now is 798.1 secs total energy = -636.57269665 Ry Harris-Foulkes estimate = -636.46655589 Ry estimated scf accuracy < 1.26058916 Ry iteration # 22 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-04, avg # of iterations = 4.0 negative rho (up, down): 5.322E-02 0.000E+00 total cpu time spent up to now is 845.6 secs total energy = -613.42704874 Ry Harris-Foulkes estimate = -659.44705351 Ry estimated scf accuracy < 348442.48445468 Ry iteration # 23 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-04, avg # of iterations = 4.7 total cpu time spent up to now is 897.7 secs total energy = -614.64707361 Ry Harris-Foulkes estimate = -639.08828998 Ry estimated scf accuracy < 165773.99609889 Ry iteration # 24 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-04, avg # of iterations = 8.0 total cpu time spent up to now is 940.5 secs total energy = -636.45036721 Ry Harris-Foulkes estimate = -636.47421969 Ry estimated scf accuracy < 1.91212190 Ry iteration # 25 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-04, avg # of iterations = 1.0 total cpu time spent up to now is 967.4 secs total energy = -636.46187667 Ry Harris-Foulkes estimate = -636.46234942 Ry estimated scf accuracy < 0.78972264 Ry iteration # 26 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-04, avg # of iterations = 1.0 total cpu time spent up to now is 994.1 secs total energy = -636.45999730 Ry Harris-Foulkes estimate = -636.46456658 Ry estimated scf accuracy < 0.85611860 Ry iteration # 27 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-04, avg # of iterations = 1.0 negative rho (up, down): 4.872E-02 0.000E+00 total cpu time spent up to now is 1020.8 secs total energy = -636.48009252 Ry Harris-Foulkes estimate = -636.46532256 Ry estimated scf accuracy < 0.90251652 Ry iteration # 28 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-04, avg # of iterations = 4.0 negative rho (up, down): 1.277E-04 0.000E+00 total cpu time spent up to now is 1070.2 secs total energy = -625.10741974 Ry Harris-Foulkes estimate = -637.56492620 Ry estimated scf accuracy < 63615.51997000 Ry iteration # 29 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-04, avg # of iterations = 6.7 negative rho (up, down): 7.686E-04 0.000E+00 total cpu time spent up to now is 1113.2 secs total energy = -636.46561895 Ry Harris-Foulkes estimate = -636.46446092 Ry estimated scf accuracy < 1.26116170 Ry iteration # 30 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-04, avg # of iterations = 1.0 negative rho (up, down): 6.287E-05 0.000E+00 total cpu time spent up to now is 1141.1 secs total energy = -636.46388876 Ry Harris-Foulkes estimate = -636.47069464 Ry estimated scf accuracy < 1.70326541 Ry iteration # 31 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-04, avg # of iterations = 1.0 negative rho (up, down): 6.443E-02 0.000E+00 total cpu time spent up to now is 1168.0 secs total energy = -636.52010608 Ry Harris-Foulkes estimate = -636.46748035 Ry estimated scf accuracy < 1.30922985 Ry iteration # 32 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-04, avg # of iterations = 4.0 negative rho (up, down): 1.623E-03 0.000E+00 total cpu time spent up to now is 1216.6 secs total energy = -615.80258131 Ry Harris-Foulkes estimate = -640.78401620 Ry estimated scf accuracy < 196652.52674253 Ry iteration # 33 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-04, avg # of iterations = 8.2 total cpu time spent up to now is 1262.9 secs total energy = -636.45582905 Ry Harris-Foulkes estimate = -636.47965699 Ry estimated scf accuracy < 3.16798482 Ry iteration # 34 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-04, avg # of iterations = 1.0 negative rho (up, down): 5.031E-04 0.000E+00 total cpu time spent up to now is 1290.5 secs total energy = -636.45395121 Ry Harris-Foulkes estimate = -636.46931908 Ry estimated scf accuracy < 1.44730418 Ry iteration # 35 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-04, avg # of iterations = 1.0 negative rho (up, down): 1.199E-05 0.000E+00 total cpu time spent up to now is 1317.6 secs total energy = -636.45364393 Ry Harris-Foulkes estimate = -636.46633176 Ry estimated scf accuracy < 1.34158057 Ry iteration # 36 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1344.5 secs total energy = -636.45415541 Ry Harris-Foulkes estimate = -636.46975439 Ry estimated scf accuracy < 0.86581870 Ry iteration # 37 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1371.7 secs total energy = -636.45899563 Ry Harris-Foulkes estimate = -636.46314697 Ry estimated scf accuracy < 0.64068486 Ry iteration # 38 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1398.5 secs total energy = -636.46363698 Ry Harris-Foulkes estimate = -636.46138287 Ry estimated scf accuracy < 0.49631761 Ry iteration # 39 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 1.0 negative rho (up, down): 1.990E-05 0.000E+00 total cpu time spent up to now is 1426.9 secs total energy = -636.46956113 Ry Harris-Foulkes estimate = -636.46878884 Ry estimated scf accuracy < 0.67116820 Ry iteration # 40 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 1.0 negative rho (up, down): 8.206E-05 0.000E+00 total cpu time spent up to now is 1453.9 secs total energy = -636.47054325 Ry Harris-Foulkes estimate = -636.47156702 Ry estimated scf accuracy < 0.82765772 Ry iteration # 41 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 1.0 negative rho (up, down): 1.050E-03 0.000E+00 total cpu time spent up to now is 1481.0 secs total energy = -636.48108562 Ry Harris-Foulkes estimate = -636.47154409 Ry estimated scf accuracy < 0.88592288 Ry iteration # 42 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 1.0 negative rho (up, down): 1.269E-01 0.000E+00 total cpu time spent up to now is 1508.3 secs total energy = -636.53744584 Ry Harris-Foulkes estimate = -636.49039417 Ry estimated scf accuracy < 1.74920534 Ry iteration # 43 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 5.0 negative rho (up, down): 2.732E-02 0.000E+00 total cpu time spent up to now is 1557.2 secs total energy = -605.96157441 Ry Harris-Foulkes estimate = -664.74326852 Ry estimated scf accuracy < 394075.79905409 Ry iteration # 44 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 6.0 negative rho (up, down): 9.541E-05 0.000E+00 total cpu time spent up to now is 1610.0 secs total energy = -635.85066828 Ry Harris-Foulkes estimate = -636.65216521 Ry estimated scf accuracy < 317.16738177 Ry iteration # 45 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 4.9 negative rho (up, down): 1.369E-03 0.000E+00 total cpu time spent up to now is 1659.3 secs total energy = -636.47547806 Ry Harris-Foulkes estimate = -636.47292679 Ry estimated scf accuracy < 1.07666683 Ry iteration # 46 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 1.0 negative rho (up, down): 5.827E-02 0.000E+00 total cpu time spent up to now is 1686.2 secs total energy = -636.44459822 Ry Harris-Foulkes estimate = -636.48074804 Ry estimated scf accuracy < 2.49318758 Ry iteration # 47 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 5.0 negative rho (up, down): 9.846E-05 0.000E+00 total cpu time spent up to now is 1740.3 secs total energy = -613.68937890 Ry Harris-Foulkes estimate = -642.29044966 Ry estimated scf accuracy < 240908.24512120 Ry iteration # 48 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 11.5 total cpu time spent up to now is 1793.4 secs total energy = -636.45060861 Ry Harris-Foulkes estimate = -636.46376293 Ry estimated scf accuracy < 0.62381838 Ry iteration # 49 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1820.3 secs total energy = -636.46099038 Ry Harris-Foulkes estimate = -636.47062412 Ry estimated scf accuracy < 0.77700353 Ry iteration # 50 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1847.7 secs total energy = -636.46894443 Ry Harris-Foulkes estimate = -636.46842557 Ry estimated scf accuracy < 0.81607801 Ry iteration # 51 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 1.0 negative rho (up, down): 5.085E-02 0.000E+00 total cpu time spent up to now is 1874.9 secs total energy = -636.47753168 Ry Harris-Foulkes estimate = -636.47080016 Ry estimated scf accuracy < 0.96901028 Ry iteration # 52 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 4.7 negative rho (up, down): 9.869E-02 0.000E+00 total cpu time spent up to now is 1927.0 secs total energy = -617.54073355 Ry Harris-Foulkes estimate = -638.64783059 Ry estimated scf accuracy < 142948.21688737 Ry iteration # 53 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 4.0 negative rho (up, down): 9.935E-02 0.000E+00 total cpu time spent up to now is 1971.7 secs total energy = -607.35297842 Ry Harris-Foulkes estimate = -655.09565359 Ry estimated scf accuracy < 347580.35127046 Ry iteration # 54 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 4.0 total cpu time spent up to now is 2018.7 secs total energy = -599.82384035 Ry Harris-Foulkes estimate = -653.82856137 Ry estimated scf accuracy < 346752.58012120 Ry iteration # 55 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 11.3 negative rho (up, down): 1.607E-03 0.000E+00 total cpu time spent up to now is 2073.4 secs total energy = -636.47463915 Ry Harris-Foulkes estimate = -636.47207523 Ry estimated scf accuracy < 0.89417428 Ry iteration # 56 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 1.0 negative rho (up, down): 2.178E-01 0.000E+00 total cpu time spent up to now is 2100.6 secs total energy = -636.51258347 Ry Harris-Foulkes estimate = -636.48370790 Ry estimated scf accuracy < 2.45630632 Ry iteration # 57 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 5.0 negative rho (up, down): 6.947E-03 0.000E+00 total cpu time spent up to now is 2147.1 secs total energy = -593.34642704 Ry Harris-Foulkes estimate = -710.77215187 Ry estimated scf accuracy < 496793.10914927 Ry iteration # 58 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 8.0 total cpu time spent up to now is 2196.1 secs total energy = -636.43013495 Ry Harris-Foulkes estimate = -636.50663358 Ry estimated scf accuracy < 9.00123099 Ry iteration # 59 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 2.0 negative rho (up, down): 2.165E-04 0.000E+00 total cpu time spent up to now is 2226.4 secs total energy = -636.45056840 Ry Harris-Foulkes estimate = -636.47038349 Ry estimated scf accuracy < 1.06913028 Ry iteration # 60 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 1.0 negative rho (up, down): 3.553E-04 0.000E+00 total cpu time spent up to now is 2253.4 secs total energy = -636.47266333 Ry Harris-Foulkes estimate = -636.47212047 Ry estimated scf accuracy < 1.21614478 Ry iteration # 61 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 1.0 negative rho (up, down): 3.060E-02 0.000E+00 total cpu time spent up to now is 2280.5 secs total energy = -636.46256622 Ry Harris-Foulkes estimate = -636.47621545 Ry estimated scf accuracy < 1.35718401 Ry iteration # 62 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 5.0 negative rho (up, down): 1.111E-01 0.000E+00 total cpu time spent up to now is 2330.7 secs total energy = -635.28038759 Ry Harris-Foulkes estimate = -636.70940365 Ry estimated scf accuracy < 1266.07709911 Ry iteration # 63 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 5.0 negative rho (up, down): 9.453E-02 0.000E+00 total cpu time spent up to now is 2384.5 secs total energy = -605.17054605 Ry Harris-Foulkes estimate = -660.89302559 Ry estimated scf accuracy < 380533.11660464 Ry iteration # 64 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 4.1 negative rho (up, down): 2.475E-04 0.000E+00 total cpu time spent up to now is 2430.5 secs total energy = -601.03572858 Ry Harris-Foulkes estimate = -652.18295631 Ry estimated scf accuracy < 336700.00695427 Ry iteration # 65 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 9.3 negative rho (up, down): 1.256E-03 0.000E+00 total cpu time spent up to now is 2480.0 secs total energy = -636.48479698 Ry Harris-Foulkes estimate = -636.49024265 Ry estimated scf accuracy < 1.38621015 Ry iteration # 66 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 1.0 negative rho (up, down): 1.154E-01 0.000E+00 total cpu time spent up to now is 2507.2 secs total energy = -636.46985135 Ry Harris-Foulkes estimate = -636.48886673 Ry estimated scf accuracy < 2.36218456 Ry iteration # 67 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 4.1 negative rho (up, down): 1.707E-01 0.000E+00 total cpu time spent up to now is 2551.9 secs total energy = -605.31989443 Ry Harris-Foulkes estimate = -663.25651581 Ry estimated scf accuracy < 393995.90270698 Ry iteration # 68 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 4.1 total cpu time spent up to now is 2595.7 secs total energy = -592.41843537 Ry Harris-Foulkes estimate = -679.76393289 Ry estimated scf accuracy < 426109.80440264 Ry iteration # 69 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 9.9 total cpu time spent up to now is 2652.7 secs total energy = -636.46109631 Ry Harris-Foulkes estimate = -636.46459714 Ry estimated scf accuracy < 0.78076118 Ry iteration # 70 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 1.0 negative rho (up, down): 1.645E-02 0.000E+00 total cpu time spent up to now is 2679.9 secs total energy = -636.49250141 Ry Harris-Foulkes estimate = -636.47836333 Ry estimated scf accuracy < 0.98397526 Ry iteration # 71 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 2.5 negative rho (up, down): 8.509E-02 0.000E+00 total cpu time spent up to now is 2713.9 secs total energy = -636.33387019 Ry Harris-Foulkes estimate = -636.55685525 Ry estimated scf accuracy < 30.68115065 Ry iteration # 72 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 5.0 negative rho (up, down): 1.140E-01 0.000E+00 total cpu time spent up to now is 2769.3 secs total energy = -608.17707375 Ry Harris-Foulkes estimate = -651.62034798 Ry estimated scf accuracy < 324856.14511841 Ry iteration # 73 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 4.0 negative rho (up, down): 8.634E-02 0.000E+00 total cpu time spent up to now is 2812.9 secs total energy = -604.27273624 Ry Harris-Foulkes estimate = -662.09840065 Ry estimated scf accuracy < 386955.01224807 Ry iteration # 74 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 4.0 total cpu time spent up to now is 2858.4 secs total energy = -603.57750377 Ry Harris-Foulkes estimate = -649.70890352 Ry estimated scf accuracy < 318400.46299039 Ry iteration # 75 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 9.9 total cpu time spent up to now is 2909.0 secs total energy = -636.45795496 Ry Harris-Foulkes estimate = -636.46493503 Ry estimated scf accuracy < 0.73802814 Ry iteration # 76 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 1.0 negative rho (up, down): 1.414E-01 0.000E+00 total cpu time spent up to now is 2937.3 secs total energy = -636.48673184 Ry Harris-Foulkes estimate = -636.46405780 Ry estimated scf accuracy < 0.86140510 Ry iteration # 77 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 4.1 negative rho (up, down): 6.694E-02 0.000E+00 total cpu time spent up to now is 2981.1 secs total energy = -600.75988810 Ry Harris-Foulkes estimate = -674.18283313 Ry estimated scf accuracy < 430386.57994920 Ry iteration # 78 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 4.0 total cpu time spent up to now is 3026.6 secs total energy = -609.20906008 Ry Harris-Foulkes estimate = -642.80486899 Ry estimated scf accuracy < 233843.48583635 Ry iteration # 79 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 9.6 total cpu time spent up to now is 3078.3 secs total energy = -636.45860096 Ry Harris-Foulkes estimate = -636.46821704 Ry estimated scf accuracy < 0.85191778 Ry iteration # 80 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 1.0 negative rho (up, down): 5.215E-02 0.000E+00 total cpu time spent up to now is 3105.7 secs total energy = -636.46445208 Ry Harris-Foulkes estimate = -636.46460805 Ry estimated scf accuracy < 0.74895136 Ry iteration # 81 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 4.1 negative rho (up, down): 4.152E-02 0.000E+00 total cpu time spent up to now is 3157.6 secs total energy = -618.18601863 Ry Harris-Foulkes estimate = -638.29711094 Ry estimated scf accuracy < 122397.49484482 Ry iteration # 82 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 5.0 negative rho (up, down): 7.269E-02 0.000E+00 total cpu time spent up to now is 3211.0 secs total energy = -619.92917840 Ry Harris-Foulkes estimate = -638.43442554 Ry estimated scf accuracy < 142464.53453234 Ry iteration # 83 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 4.0 negative rho (up, down): 1.052E-01 0.000E+00 total cpu time spent up to now is 3256.8 secs total energy = -610.69553290 Ry Harris-Foulkes estimate = -646.96701407 Ry estimated scf accuracy < 293886.69513903 Ry iteration # 84 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 4.0 negative rho (up, down): 8.163E-05 0.000E+00 total cpu time spent up to now is 3301.1 secs total energy = -601.02806382 Ry Harris-Foulkes estimate = -656.63855617 Ry estimated scf accuracy < 362900.29754343 Ry iteration # 85 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 9.7 negative rho (up, down): 3.307E-03 0.000E+00 total cpu time spent up to now is 3352.5 secs total energy = -636.50010120 Ry Harris-Foulkes estimate = -636.49434239 Ry estimated scf accuracy < 1.66405039 Ry iteration # 86 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 1.0 negative rho (up, down): 8.561E-02 0.000E+00 total cpu time spent up to now is 3379.6 secs total energy = -636.42708261 Ry Harris-Foulkes estimate = -636.50843219 Ry estimated scf accuracy < 4.18460620 Ry iteration # 87 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 4.9 negative rho (up, down): 8.513E-02 0.000E+00 total cpu time spent up to now is 3430.2 secs total energy = -607.78183677 Ry Harris-Foulkes estimate = -652.03252809 Ry estimated scf accuracy < 335476.90597922 Ry iteration # 88 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 4.0 total cpu time spent up to now is 3474.5 secs total energy = -604.99876610 Ry Harris-Foulkes estimate = -648.80276665 Ry estimated scf accuracy < 293131.37707235 Ry iteration # 89 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 9.9 total cpu time spent up to now is 3528.3 secs total energy = -636.45880545 Ry Harris-Foulkes estimate = -636.46330487 Ry estimated scf accuracy < 0.70576643 Ry iteration # 90 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 1.0 negative rho (up, down): 1.208E-01 0.000E+00 total cpu time spent up to now is 3555.6 secs total energy = -636.48170830 Ry Harris-Foulkes estimate = -636.46586969 Ry estimated scf accuracy < 0.69859536 Ry iteration # 91 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 4.0 negative rho (up, down): 5.910E-02 0.000E+00 total cpu time spent up to now is 3599.9 secs total energy = -599.62924498 Ry Harris-Foulkes estimate = -660.84369423 Ry estimated scf accuracy < 378074.27013978 Ry iteration # 92 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 4.0 negative rho (up, down): 8.004E-02 0.000E+00 total cpu time spent up to now is 3645.2 secs total energy = -613.31907855 Ry Harris-Foulkes estimate = -643.65923795 Ry estimated scf accuracy < 257881.12536418 Ry iteration # 93 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 4.0 negative rho (up, down): 1.153E-01 0.000E+00 total cpu time spent up to now is 3689.2 secs total energy = -609.25744973 Ry Harris-Foulkes estimate = -649.64469896 Ry estimated scf accuracy < 316687.37114933 Ry iteration # 94 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 4.0 total cpu time spent up to now is 3734.0 secs total energy = -599.96435420 Ry Harris-Foulkes estimate = -660.94400287 Ry estimated scf accuracy < 384093.09717744 Ry iteration # 95 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 12.7 negative rho (up, down): 1.341E-04 0.000E+00 total cpu time spent up to now is 3792.3 secs total energy = -636.46143775 Ry Harris-Foulkes estimate = -636.46295102 Ry estimated scf accuracy < 0.66719122 Ry iteration # 96 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 1.0 negative rho (up, down): 7.354E-02 0.000E+00 total cpu time spent up to now is 3821.8 secs total energy = -636.46342966 Ry Harris-Foulkes estimate = -636.47139320 Ry estimated scf accuracy < 1.45308579 Ry iteration # 97 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 4.0 negative rho (up, down): 8.128E-02 0.000E+00 total cpu time spent up to now is 3866.2 secs total energy = -609.75111591 Ry Harris-Foulkes estimate = -648.20280230 Ry estimated scf accuracy < 306221.15632739 Ry iteration # 98 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 4.0 total cpu time spent up to now is 3911.1 secs total energy = -605.37179189 Ry Harris-Foulkes estimate = -647.48157026 Ry estimated scf accuracy < 285548.98259140 Ry iteration # 99 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 12.2 total cpu time spent up to now is 3968.9 secs total energy = -636.45927892 Ry Harris-Foulkes estimate = -636.46533297 Ry estimated scf accuracy < 0.72748614 Ry iteration #100 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 1.0 negative rho (up, down): 1.575E-01 0.000E+00 total cpu time spent up to now is 3996.1 secs total energy = -636.49279282 Ry Harris-Foulkes estimate = -636.46196578 Ry estimated scf accuracy < 0.69445496 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Li2WO4.save init_run : 31.86s CPU 16.96s WALL ( 1 calls) electrons : 6134.21s CPU 3974.80s WALL ( 1 calls) Called by init_run: wfcinit : 30.47s CPU 16.13s WALL ( 1 calls) potinit : 0.30s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 5225.47s CPU 3489.27s WALL ( 100 calls) sum_band : 887.27s CPU 473.36s WALL ( 100 calls) v_of_rho : 1.19s CPU 0.64s WALL ( 101 calls) v_h : 0.17s CPU 0.08s WALL ( 101 calls) v_xc : 1.02s CPU 0.55s WALL ( 101 calls) newd : 17.45s CPU 9.83s WALL ( 101 calls) mix_rho : 2.53s CPU 1.42s WALL ( 100 calls) Called by c_bands: init_us_2 : 15.55s CPU 8.18s WALL ( 12663 calls) cegterg : 5088.98s CPU 3418.16s WALL ( 6300 calls) Called by sum_band: sum_band:bec : 77.94s CPU 39.61s WALL ( 6300 calls) addusdens : 7.58s CPU 4.82s WALL ( 100 calls) Called by *egterg: h_psi : 3288.66s CPU 2001.00s WALL ( 31205 calls) s_psi : 195.73s CPU 119.47s WALL ( 31205 calls) g_psi : 5.67s CPU 3.62s WALL ( 24842 calls) cdiaghg : 981.10s CPU 850.10s WALL ( 31142 calls) cegterg:over : 204.24s CPU 166.81s WALL ( 24842 calls) cegterg:upda : 192.08s CPU 134.85s WALL ( 24842 calls) cegterg:last : 43.00s CPU 38.78s WALL ( 6300 calls) cdiaghg:chol : 41.54s CPU 37.68s WALL ( 31142 calls) cdiaghg:inve : 28.12s CPU 26.22s WALL ( 31142 calls) cdiaghg:para : 60.79s CPU 55.51s WALL ( 62284 calls) Called by h_psi: h_psi:vloc : 2812.52s CPU 1707.55s WALL ( 31205 calls) h_psi:vnl : 464.15s CPU 286.57s WALL ( 31205 calls) add_vuspsi : 230.63s CPU 140.61s WALL ( 31205 calls) General routines calbec : 346.79s CPU 203.84s WALL ( 37505 calls) fft : 4.09s CPU 2.24s WALL ( 1919 calls) fftw : 3332.12s CPU 1980.29s WALL ( 8525408 calls) davcio : 0.04s CPU 0.45s WALL ( 81 calls) Parallel routines fft_scatter : 2130.92s CPU 1297.99s WALL ( 8527327 calls) PWSCF : 1h42m CPU 1h 6m WALL This run was terminated on: 7:51:27 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=