Program PWSCF v.5.1.1 starts on 3Nov2015 at 5: 7:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 136 40 12 6019 958 159 Max 137 41 13 6025 984 162 Sum 6573 1939 581 289059 46785 7705 bravais-lattice index = 14 lattice parameter (alat) = 11.3198 a.u. unit-cell volume = 1042.5558 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.319760 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.517844 celldm(5)= -0.441622 celldm(6)= -0.040534 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.040534 0.999178 0.000000 ) a(3) = ( -0.441622 -0.536185 0.719357 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.040567 0.644149 ) b(2) = ( 0.000000 1.000823 0.745980 ) b(3) = ( 0.000000 0.000000 1.390129 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Tl read from file: /home/autes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 V read from file: /home/autes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) V 13.00 50.94150 V( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 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 = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.2316882), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.4633765), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.6950647), wk = 0.0066667 k( 5) = ( 0.0000000 0.2001645 0.1491960), wk = 0.0133333 k( 6) = ( 0.0000000 0.2001645 0.3808842), wk = 0.0133333 k( 7) = ( 0.0000000 0.2001645 0.6125725), wk = 0.0133333 k( 8) = ( 0.0000000 0.2001645 -0.5458687), wk = 0.0133333 k( 9) = ( 0.0000000 0.2001645 -0.3141805), wk = 0.0133333 k( 10) = ( 0.0000000 0.2001645 -0.0824922), wk = 0.0133333 k( 11) = ( 0.0000000 0.4003290 0.2983920), wk = 0.0133333 k( 12) = ( 0.0000000 0.4003290 0.5300802), wk = 0.0133333 k( 13) = ( 0.0000000 0.4003290 0.7617685), wk = 0.0133333 k( 14) = ( 0.0000000 0.4003290 -0.3966727), wk = 0.0133333 k( 15) = ( 0.0000000 0.4003290 -0.1649845), wk = 0.0133333 k( 16) = ( 0.0000000 0.4003290 0.0667037), wk = 0.0133333 k( 17) = ( 0.2000000 0.0081134 0.1288299), wk = 0.0133333 k( 18) = ( 0.2000000 0.0081134 0.3605181), wk = 0.0133333 k( 19) = ( 0.2000000 0.0081134 0.5922064), wk = 0.0133333 k( 20) = ( 0.2000000 0.0081134 -0.5662348), wk = 0.0133333 k( 21) = ( 0.2000000 0.0081134 -0.3345466), wk = 0.0133333 k( 22) = ( 0.2000000 0.0081134 -0.1028583), wk = 0.0133333 k( 23) = ( 0.2000000 0.2082779 0.2780259), wk = 0.0133333 k( 24) = ( 0.2000000 0.2082779 0.5097141), wk = 0.0133333 k( 25) = ( 0.2000000 0.2082779 0.7414024), wk = 0.0133333 k( 26) = ( 0.2000000 0.2082779 -0.4170388), wk = 0.0133333 k( 27) = ( 0.2000000 0.2082779 -0.1853506), wk = 0.0133333 k( 28) = ( 0.2000000 0.2082779 0.0463376), wk = 0.0133333 k( 29) = ( 0.2000000 0.4084424 0.4272219), wk = 0.0133333 k( 30) = ( 0.2000000 0.4084424 0.6589101), wk = 0.0133333 k( 31) = ( 0.2000000 0.4084424 0.8905983), wk = 0.0133333 k( 32) = ( 0.2000000 0.4084424 -0.2678428), wk = 0.0133333 k( 33) = ( 0.2000000 0.4084424 -0.0361546), wk = 0.0133333 k( 34) = ( 0.2000000 0.4084424 0.1955336), wk = 0.0133333 k( 35) = ( 0.2000000 -0.3922156 -0.1695621), wk = 0.0133333 k( 36) = ( 0.2000000 -0.3922156 0.0621261), wk = 0.0133333 k( 37) = ( 0.2000000 -0.3922156 0.2938144), wk = 0.0133333 k( 38) = ( 0.2000000 -0.3922156 -0.8646268), wk = 0.0133333 k( 39) = ( 0.2000000 -0.3922156 -0.6329386), wk = 0.0133333 k( 40) = ( 0.2000000 -0.3922156 -0.4012503), wk = 0.0133333 k( 41) = ( 0.2000000 -0.1920511 -0.0203661), wk = 0.0133333 k( 42) = ( 0.2000000 -0.1920511 0.2113221), wk = 0.0133333 k( 43) = ( 0.2000000 -0.1920511 0.4430104), wk = 0.0133333 k( 44) = ( 0.2000000 -0.1920511 -0.7154308), wk = 0.0133333 k( 45) = ( 0.2000000 -0.1920511 -0.4837426), wk = 0.0133333 k( 46) = ( 0.2000000 -0.1920511 -0.2520543), wk = 0.0133333 k( 47) = ( 0.4000000 0.0162269 0.2576598), wk = 0.0133333 k( 48) = ( 0.4000000 0.0162269 0.4893480), wk = 0.0133333 k( 49) = ( 0.4000000 0.0162269 0.7210362), wk = 0.0133333 k( 50) = ( 0.4000000 0.0162269 -0.4374049), wk = 0.0133333 k( 51) = ( 0.4000000 0.0162269 -0.2057167), wk = 0.0133333 k( 52) = ( 0.4000000 0.0162269 0.0259715), wk = 0.0133333 k( 53) = ( 0.4000000 0.2163914 0.4068558), wk = 0.0133333 k( 54) = ( 0.4000000 0.2163914 0.6385440), wk = 0.0133333 k( 55) = ( 0.4000000 0.2163914 0.8702322), wk = 0.0133333 k( 56) = ( 0.4000000 0.2163914 -0.2882089), wk = 0.0133333 k( 57) = ( 0.4000000 0.2163914 -0.0565207), wk = 0.0133333 k( 58) = ( 0.4000000 0.2163914 0.1751675), wk = 0.0133333 k( 59) = ( 0.4000000 0.4165559 0.5560518), wk = 0.0133333 k( 60) = ( 0.4000000 0.4165559 0.7877400), wk = 0.0133333 k( 61) = ( 0.4000000 0.4165559 1.0194282), wk = 0.0133333 k( 62) = ( 0.4000000 0.4165559 -0.1390129), wk = 0.0133333 k( 63) = ( 0.4000000 0.4165559 0.0926753), wk = 0.0133333 k( 64) = ( 0.4000000 0.4165559 0.3243635), wk = 0.0133333 k( 65) = ( 0.4000000 -0.3841021 -0.0407322), wk = 0.0133333 k( 66) = ( 0.4000000 -0.3841021 0.1909560), wk = 0.0133333 k( 67) = ( 0.4000000 -0.3841021 0.4226443), wk = 0.0133333 k( 68) = ( 0.4000000 -0.3841021 -0.7357969), wk = 0.0133333 k( 69) = ( 0.4000000 -0.3841021 -0.5041087), wk = 0.0133333 k( 70) = ( 0.4000000 -0.3841021 -0.2724204), wk = 0.0133333 k( 71) = ( 0.4000000 -0.1839376 0.1084638), wk = 0.0133333 k( 72) = ( 0.4000000 -0.1839376 0.3401520), wk = 0.0133333 k( 73) = ( 0.4000000 -0.1839376 0.5718403), wk = 0.0133333 k( 74) = ( 0.4000000 -0.1839376 -0.5866009), wk = 0.0133333 k( 75) = ( 0.4000000 -0.1839376 -0.3549127), wk = 0.0133333 k( 76) = ( 0.4000000 -0.1839376 -0.1232244), wk = 0.0133333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0133333 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0133333 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0133333 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0133333 k( 9) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0133333 k( 10) = ( 0.0000000 0.2000000 -0.1666667), wk = 0.0133333 k( 11) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0133333 k( 12) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0133333 k( 13) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0133333 k( 14) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0133333 k( 15) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0133333 k( 16) = ( 0.0000000 0.4000000 -0.1666667), wk = 0.0133333 k( 17) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0133333 k( 18) = ( 0.2000000 0.0000000 0.1666667), wk = 0.0133333 k( 19) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0133333 k( 20) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0133333 k( 21) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0133333 k( 22) = ( 0.2000000 0.0000000 -0.1666667), wk = 0.0133333 k( 23) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0133333 k( 24) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0133333 k( 25) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0133333 k( 26) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0133333 k( 27) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0133333 k( 28) = ( 0.2000000 0.2000000 -0.1666667), wk = 0.0133333 k( 29) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0133333 k( 30) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0133333 k( 31) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0133333 k( 32) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0133333 k( 33) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0133333 k( 34) = ( 0.2000000 0.4000000 -0.1666667), wk = 0.0133333 k( 35) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0133333 k( 36) = ( 0.2000000 -0.4000000 0.1666667), wk = 0.0133333 k( 37) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0133333 k( 38) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0133333 k( 39) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0133333 k( 40) = ( 0.2000000 -0.4000000 -0.1666667), wk = 0.0133333 k( 41) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0133333 k( 42) = ( 0.2000000 -0.2000000 0.1666667), wk = 0.0133333 k( 43) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0133333 k( 44) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0133333 k( 45) = ( 0.2000000 -0.2000000 -0.3333333), wk = 0.0133333 k( 46) = ( 0.2000000 -0.2000000 -0.1666667), wk = 0.0133333 k( 47) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0133333 k( 48) = ( 0.4000000 0.0000000 0.1666667), wk = 0.0133333 k( 49) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0133333 k( 50) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0133333 k( 51) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0133333 k( 52) = ( 0.4000000 0.0000000 -0.1666667), wk = 0.0133333 k( 53) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0133333 k( 54) = ( 0.4000000 0.2000000 0.1666667), wk = 0.0133333 k( 55) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0133333 k( 56) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0133333 k( 57) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0133333 k( 58) = ( 0.4000000 0.2000000 -0.1666667), wk = 0.0133333 k( 59) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0133333 k( 60) = ( 0.4000000 0.4000000 0.1666667), wk = 0.0133333 k( 61) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0133333 k( 62) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0133333 k( 63) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0133333 k( 64) = ( 0.4000000 0.4000000 -0.1666667), wk = 0.0133333 k( 65) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0133333 k( 66) = ( 0.4000000 -0.4000000 0.1666667), wk = 0.0133333 k( 67) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0133333 k( 68) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0133333 k( 69) = ( 0.4000000 -0.4000000 -0.3333333), wk = 0.0133333 k( 70) = ( 0.4000000 -0.4000000 -0.1666667), wk = 0.0133333 k( 71) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0133333 k( 72) = ( 0.4000000 -0.2000000 0.1666667), wk = 0.0133333 k( 73) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0133333 k( 74) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0133333 k( 75) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0133333 k( 76) = ( 0.4000000 -0.2000000 -0.1666667), wk = 0.0133333 Dense grid: 289059 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 46785 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 262, 92) NL pseudopotentials 0.38 Mb ( 131, 192) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.05 Mb ( 6021) G-vector shells 0.04 Mb ( 5681) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.47 Mb ( 262, 368) Each subspace H/S matrix 2.07 Mb ( 368, 368) Each matrix 0.54 Mb ( 192, 2, 92) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 75.99314, renormalised to 76.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 81.6 secs per-process dynamical memory: 90.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 144.0 secs total energy = -624.19499112 Ry Harris-Foulkes estimate = -625.50780868 Ry estimated scf accuracy < 2.91328998 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.83E-03, avg # of iterations = 3.0 total cpu time spent up to now is 214.6 secs total energy = -624.43189196 Ry Harris-Foulkes estimate = -625.12082832 Ry estimated scf accuracy < 2.73922923 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-03, avg # of iterations = 5.0 total cpu time spent up to now is 295.0 secs total energy = -620.88212459 Ry Harris-Foulkes estimate = -625.81816006 Ry estimated scf accuracy < 1768.93476501 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-03, avg # of iterations = 3.3 total cpu time spent up to now is 361.4 secs total energy = -624.50673359 Ry Harris-Foulkes estimate = -625.02663839 Ry estimated scf accuracy < 20.99080884 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-03, avg # of iterations = 2.0 total cpu time spent up to now is 420.1 secs total energy = -624.74021788 Ry Harris-Foulkes estimate = -625.00468206 Ry estimated scf accuracy < 15.26410368 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-03, avg # of iterations = 2.0 total cpu time spent up to now is 474.5 secs total energy = -624.84339989 Ry Harris-Foulkes estimate = -624.90195861 Ry estimated scf accuracy < 3.34902049 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.60E-03, avg # of iterations = 1.7 total cpu time spent up to now is 525.3 secs total energy = -624.86414696 Ry Harris-Foulkes estimate = -624.87979330 Ry estimated scf accuracy < 0.36580287 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.81E-04, avg # of iterations = 1.1 total cpu time spent up to now is 573.9 secs total energy = -624.87405716 Ry Harris-Foulkes estimate = -624.87618863 Ry estimated scf accuracy < 0.15647500 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 2.0 negative rho (up, down): 9.638E-07 0.000E+00 total cpu time spent up to now is 627.3 secs total energy = -624.87304809 Ry Harris-Foulkes estimate = -624.87896081 Ry estimated scf accuracy < 0.28054409 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 1.0 negative rho (up, down): 2.333E-06 0.000E+00 total cpu time spent up to now is 675.5 secs total energy = -624.87502004 Ry Harris-Foulkes estimate = -624.87578035 Ry estimated scf accuracy < 0.06764448 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.90E-05, avg # of iterations = 1.5 negative rho (up, down): 5.874E-06 0.000E+00 total cpu time spent up to now is 726.7 secs total energy = -624.87447580 Ry Harris-Foulkes estimate = -624.87566643 Ry estimated scf accuracy < 0.06066819 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.98E-05, avg # of iterations = 1.8 negative rho (up, down): 2.804E-05 0.000E+00 total cpu time spent up to now is 778.3 secs total energy = -624.87254229 Ry Harris-Foulkes estimate = -624.87539964 Ry estimated scf accuracy < 0.05487230 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.22E-05, avg # of iterations = 2.6 negative rho (up, down): 8.529E-06 0.000E+00 total cpu time spent up to now is 836.7 secs total energy = -624.87174525 Ry Harris-Foulkes estimate = -624.87855200 Ry estimated scf accuracy < 0.30454466 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.22E-05, avg # of iterations = 2.0 negative rho (up, down): 8.845E-06 0.000E+00 total cpu time spent up to now is 891.0 secs total energy = -624.87494560 Ry Harris-Foulkes estimate = -624.87496164 Ry estimated scf accuracy < 0.00026908 Ry iteration # 15 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.54E-07, avg # of iterations = 7.0 negative rho (up, down): 8.415E-06 0.000E+00 total cpu time spent up to now is 996.9 secs total energy = -624.87495488 Ry Harris-Foulkes estimate = -624.87503935 Ry estimated scf accuracy < 0.00366759 Ry iteration # 16 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.54E-07, avg # of iterations = 2.0 negative rho (up, down): 8.853E-06 0.000E+00 total cpu time spent up to now is 1056.1 secs total energy = -624.87497857 Ry Harris-Foulkes estimate = -624.87501120 Ry estimated scf accuracy < 0.00078563 Ry iteration # 17 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.54E-07, avg # of iterations = 2.0 negative rho (up, down): 8.845E-06 0.000E+00 total cpu time spent up to now is 1112.3 secs total energy = -624.87497382 Ry Harris-Foulkes estimate = -624.87503218 Ry estimated scf accuracy < 0.00260042 Ry iteration # 18 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.54E-07, avg # of iterations = 2.0 negative rho (up, down): 9.086E-06 0.000E+00 total cpu time spent up to now is 1168.1 secs total energy = -624.87500329 Ry Harris-Foulkes estimate = -624.87500751 Ry estimated scf accuracy < 0.00029634 Ry iteration # 19 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.54E-07, avg # of iterations = 2.0 negative rho (up, down): 9.294E-06 0.000E+00 total cpu time spent up to now is 1221.6 secs total energy = -624.87500396 Ry Harris-Foulkes estimate = -624.87501106 Ry estimated scf accuracy < 0.00025520 Ry iteration # 20 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.36E-07, avg # of iterations = 2.0 negative rho (up, down): 9.288E-06 0.000E+00 total cpu time spent up to now is 1276.0 secs total energy = -624.87499884 Ry Harris-Foulkes estimate = -624.87501736 Ry estimated scf accuracy < 0.00078101 Ry iteration # 21 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.36E-07, avg # of iterations = 2.0 negative rho (up, down): 9.127E-06 0.000E+00 total cpu time spent up to now is 1333.3 secs total energy = -624.87499804 Ry Harris-Foulkes estimate = -624.87501346 Ry estimated scf accuracy < 0.00046611 Ry iteration # 22 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.36E-07, avg # of iterations = 2.0 negative rho (up, down): 9.268E-06 0.000E+00 total cpu time spent up to now is 1389.0 secs total energy = -624.87498545 Ry Harris-Foulkes estimate = -624.87503089 Ry estimated scf accuracy < 0.00228523 Ry iteration # 23 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.36E-07, avg # of iterations = 2.0 negative rho (up, down): 9.278E-06 0.000E+00 total cpu time spent up to now is 1444.7 secs total energy = -624.87500249 Ry Harris-Foulkes estimate = -624.87501581 Ry estimated scf accuracy < 0.00062275 Ry iteration # 24 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.36E-07, avg # of iterations = 2.0 negative rho (up, down): 9.257E-06 0.000E+00 total cpu time spent up to now is 1498.7 secs total energy = -624.87500781 Ry Harris-Foulkes estimate = -624.87501108 Ry estimated scf accuracy < 0.00009767 Ry iteration # 25 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 2.0 negative rho (up, down): 9.361E-06 0.000E+00 total cpu time spent up to now is 1551.8 secs total energy = -624.87500969 Ry Harris-Foulkes estimate = -624.87501050 Ry estimated scf accuracy < 0.00006344 Ry iteration # 26 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.35E-08, avg # of iterations = 2.0 negative rho (up, down): 9.382E-06 0.000E+00 total cpu time spent up to now is 1608.2 secs total energy = -624.87500887 Ry Harris-Foulkes estimate = -624.87501221 Ry estimated scf accuracy < 0.00013177 Ry iteration # 27 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.35E-08, avg # of iterations = 2.0 negative rho (up, down): 9.318E-06 0.000E+00 total cpu time spent up to now is 1662.2 secs total energy = -624.87500848 Ry Harris-Foulkes estimate = -624.87501240 Ry estimated scf accuracy < 0.00013763 Ry iteration # 28 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.35E-08, avg # of iterations = 2.0 negative rho (up, down): 9.361E-06 0.000E+00 total cpu time spent up to now is 1715.9 secs total energy = -624.87501065 Ry Harris-Foulkes estimate = -624.87501072 Ry estimated scf accuracy < 0.00002455 Ry iteration # 29 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.23E-08, avg # of iterations = 1.8 negative rho (up, down): 9.381E-06 0.000E+00 total cpu time spent up to now is 1767.3 secs total energy = -624.87501088 Ry Harris-Foulkes estimate = -624.87501102 Ry estimated scf accuracy < 0.00001178 Ry iteration # 30 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 2.0 negative rho (up, down): 9.371E-06 0.000E+00 total cpu time spent up to now is 1821.5 secs total energy = -624.87501048 Ry Harris-Foulkes estimate = -624.87501141 Ry estimated scf accuracy < 0.00002934 Ry iteration # 31 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 2.0 negative rho (up, down): 9.392E-06 0.000E+00 total cpu time spent up to now is 1876.6 secs total energy = -624.87501049 Ry Harris-Foulkes estimate = -624.87501146 Ry estimated scf accuracy < 0.00004450 Ry iteration # 32 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 2.0 negative rho (up, down): 9.384E-06 0.000E+00 total cpu time spent up to now is 1934.4 secs total energy = -624.87500891 Ry Harris-Foulkes estimate = -624.87501312 Ry estimated scf accuracy < 0.00018991 Ry iteration # 33 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 2.0 negative rho (up, down): 9.397E-06 0.000E+00 total cpu time spent up to now is 1991.3 secs total energy = -624.87500985 Ry Harris-Foulkes estimate = -624.87501238 Ry estimated scf accuracy < 0.00012351 Ry iteration # 34 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 2.0 negative rho (up, down): 9.398E-06 0.000E+00 total cpu time spent up to now is 2047.4 secs total energy = -624.87501095 Ry Harris-Foulkes estimate = -624.87501140 Ry estimated scf accuracy < 0.00001974 Ry iteration # 35 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 2.0 negative rho (up, down): 9.409E-06 0.000E+00 total cpu time spent up to now is 2101.0 secs total energy = -624.87501115 Ry Harris-Foulkes estimate = -624.87501132 Ry estimated scf accuracy < 0.00001020 Ry iteration # 36 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 2.0 negative rho (up, down): 9.418E-06 0.000E+00 total cpu time spent up to now is 2153.7 secs total energy = -624.87501122 Ry Harris-Foulkes estimate = -624.87501136 Ry estimated scf accuracy < 0.00000755 Ry iteration # 37 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.93E-09, avg # of iterations = 2.0 negative rho (up, down): 9.404E-06 0.000E+00 total cpu time spent up to now is 2210.6 secs total energy = -624.87501100 Ry Harris-Foulkes estimate = -624.87501147 Ry estimated scf accuracy < 0.00001331 Ry iteration # 38 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.93E-09, avg # of iterations = 2.0 negative rho (up, down): 9.421E-06 0.000E+00 total cpu time spent up to now is 2265.4 secs total energy = -624.87501108 Ry Harris-Foulkes estimate = -624.87501150 Ry estimated scf accuracy < 0.00002395 Ry iteration # 39 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.93E-09, avg # of iterations = 2.0 negative rho (up, down): 9.425E-06 0.000E+00 total cpu time spent up to now is 2320.5 secs total energy = -624.87501100 Ry Harris-Foulkes estimate = -624.87501166 Ry estimated scf accuracy < 0.00003029 Ry iteration # 40 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.93E-09, avg # of iterations = 2.0 negative rho (up, down): 9.426E-06 0.000E+00 total cpu time spent up to now is 2376.4 secs total energy = -624.87501094 Ry Harris-Foulkes estimate = -624.87501177 Ry estimated scf accuracy < 0.00003978 Ry iteration # 41 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.93E-09, avg # of iterations = 2.0 negative rho (up, down): 9.428E-06 0.000E+00 total cpu time spent up to now is 2431.1 secs total energy = -624.87501128 Ry Harris-Foulkes estimate = -624.87501142 Ry estimated scf accuracy < 0.00000496 Ry iteration # 42 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 2.0 negative rho (up, down): 9.430E-06 0.000E+00 total cpu time spent up to now is 2485.7 secs total energy = -624.87501115 Ry Harris-Foulkes estimate = -624.87501158 Ry estimated scf accuracy < 0.00001935 Ry iteration # 43 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 2.0 negative rho (up, down): 9.433E-06 0.000E+00 total cpu time spent up to now is 2543.7 secs total energy = -624.87501116 Ry Harris-Foulkes estimate = -624.87501158 Ry estimated scf accuracy < 0.00001856 Ry iteration # 44 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 2.0 negative rho (up, down): 9.435E-06 0.000E+00 total cpu time spent up to now is 2599.5 secs total energy = -624.87501104 Ry Harris-Foulkes estimate = -624.87501175 Ry estimated scf accuracy < 0.00003441 Ry iteration # 45 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 2.0 negative rho (up, down): 9.439E-06 0.000E+00 total cpu time spent up to now is 2655.6 secs total energy = -624.87501114 Ry Harris-Foulkes estimate = -624.87501160 Ry estimated scf accuracy < 0.00001869 Ry iteration # 46 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 2.0 negative rho (up, down): 9.441E-06 0.000E+00 total cpu time spent up to now is 2712.4 secs total energy = -624.87501032 Ry Harris-Foulkes estimate = -624.87501243 Ry estimated scf accuracy < 0.00009810 Ry iteration # 47 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 2.0 negative rho (up, down): 9.442E-06 0.000E+00 total cpu time spent up to now is 2769.6 secs total energy = -624.87501032 Ry Harris-Foulkes estimate = -624.87501252 Ry estimated scf accuracy < 0.00010690 Ry iteration # 48 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 2.0 negative rho (up, down): 9.443E-06 0.000E+00 total cpu time spent up to now is 2827.8 secs total energy = -624.87501126 Ry Harris-Foulkes estimate = -624.87501156 Ry estimated scf accuracy < 0.00001266 Ry iteration # 49 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 2.0 negative rho (up, down): 9.444E-06 0.000E+00 total cpu time spent up to now is 2883.5 secs total energy = -624.87501100 Ry Harris-Foulkes estimate = -624.87501182 Ry estimated scf accuracy < 0.00003802 Ry iteration # 50 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 2.0 negative rho (up, down): 9.447E-06 0.000E+00 total cpu time spent up to now is 2939.9 secs total energy = -624.87501066 Ry Harris-Foulkes estimate = -624.87501186 Ry estimated scf accuracy < 0.00004165 Ry iteration # 51 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 3.0 negative rho (up, down): 9.448E-06 0.000E+00 total cpu time spent up to now is 3002.9 secs total energy = -624.87500748 Ry Harris-Foulkes estimate = -624.87501528 Ry estimated scf accuracy < 0.00037628 Ry iteration # 52 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 3.0 negative rho (up, down): 9.450E-06 0.000E+00 total cpu time spent up to now is 3066.4 secs total energy = -624.87500932 Ry Harris-Foulkes estimate = -624.87501335 Ry estimated scf accuracy < 0.00018694 Ry iteration # 53 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 3.0 negative rho (up, down): 9.451E-06 0.000E+00 total cpu time spent up to now is 3130.4 secs total energy = -624.87500873 Ry Harris-Foulkes estimate = -624.87501406 Ry estimated scf accuracy < 0.00025388 Ry iteration # 54 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 2.1 negative rho (up, down): 9.452E-06 0.000E+00 total cpu time spent up to now is 3188.6 secs total energy = -624.87500968 Ry Harris-Foulkes estimate = -624.87501291 Ry estimated scf accuracy < 0.00014316 Ry iteration # 55 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 3.0 negative rho (up, down): 9.453E-06 0.000E+00 total cpu time spent up to now is 3252.4 secs total energy = -624.87500785 Ry Harris-Foulkes estimate = -624.87501504 Ry estimated scf accuracy < 0.00034877 Ry iteration # 56 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 3.0 negative rho (up, down): 9.453E-06 0.000E+00 total cpu time spent up to now is 3315.6 secs total energy = -624.87501036 Ry Harris-Foulkes estimate = -624.87501248 Ry estimated scf accuracy < 0.00009957 Ry iteration # 57 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 2.0 negative rho (up, down): 9.455E-06 0.000E+00 total cpu time spent up to now is 3372.7 secs total energy = -624.87500930 Ry Harris-Foulkes estimate = -624.87501237 Ry estimated scf accuracy < 0.00008920 Ry iteration # 58 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 3.0 negative rho (up, down): 9.456E-06 0.000E+00 total cpu time spent up to now is 3442.1 secs total energy = -624.87499689 Ry Harris-Foulkes estimate = -624.87502514 Ry estimated scf accuracy < 0.00133893 Ry iteration # 59 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 3.1 negative rho (up, down): 9.458E-06 0.000E+00 total cpu time spent up to now is 3511.5 secs total energy = -624.87499724 Ry Harris-Foulkes estimate = -624.87502353 Ry estimated scf accuracy < 0.00117598 Ry iteration # 60 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 3.0 negative rho (up, down): 9.459E-06 0.000E+00 total cpu time spent up to now is 3583.9 secs total energy = -624.87498567 Ry Harris-Foulkes estimate = -624.87503722 Ry estimated scf accuracy < 0.00252608 Ry iteration # 61 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 3.1 negative rho (up, down): 9.459E-06 0.000E+00 total cpu time spent up to now is 3654.1 secs total energy = -624.87500589 Ry Harris-Foulkes estimate = -624.87501618 Ry estimated scf accuracy < 0.00046341 Ry iteration # 62 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 3.0 negative rho (up, down): 9.460E-06 0.000E+00 total cpu time spent up to now is 3722.0 secs total energy = -624.87500091 Ry Harris-Foulkes estimate = -624.87502144 Ry estimated scf accuracy < 0.00097840 Ry iteration # 63 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 3.0 negative rho (up, down): 9.460E-06 0.000E+00 total cpu time spent up to now is 3789.6 secs total energy = -624.87500201 Ry Harris-Foulkes estimate = -624.87501949 Ry estimated scf accuracy < 0.00078179 Ry iteration # 64 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 3.1 negative rho (up, down): 9.461E-06 0.000E+00 total cpu time spent up to now is 3859.3 secs total energy = -624.87499435 Ry Harris-Foulkes estimate = -624.87502813 Ry estimated scf accuracy < 0.00162566 Ry iteration # 65 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 3.1 negative rho (up, down): 9.461E-06 0.000E+00 total cpu time spent up to now is 3928.8 secs total energy = -624.87499978 Ry Harris-Foulkes estimate = -624.87501932 Ry estimated scf accuracy < 0.00076281 Ry iteration # 66 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 3.1 negative rho (up, down): 9.463E-06 0.000E+00 total cpu time spent up to now is 4004.7 secs total energy = -624.87495126 Ry Harris-Foulkes estimate = -624.87505468 Ry estimated scf accuracy < 0.00420703 Ry iteration # 67 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 4.0 negative rho (up, down): 9.464E-06 0.000E+00 total cpu time spent up to now is 4097.7 secs total energy = -624.87481924 Ry Harris-Foulkes estimate = -624.87520337 Ry estimated scf accuracy < 0.01872297 Ry iteration # 68 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 4.0 negative rho (up, down): 9.464E-06 0.000E+00 total cpu time spent up to now is 4187.9 secs total energy = -624.87497329 Ry Harris-Foulkes estimate = -624.87504632 Ry estimated scf accuracy < 0.00341090 Ry iteration # 69 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 3.1 negative rho (up, down): 9.465E-06 0.000E+00 total cpu time spent up to now is 4266.2 secs total energy = -624.87496858 Ry Harris-Foulkes estimate = -624.87505315 Ry estimated scf accuracy < 0.00406537 Ry iteration # 70 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 3.1 negative rho (up, down): 9.465E-06 0.000E+00 total cpu time spent up to now is 4345.7 secs total energy = -624.87497818 Ry Harris-Foulkes estimate = -624.87503156 Ry estimated scf accuracy < 0.00197230 Ry iteration # 71 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 4.0 negative rho (up, down): 9.465E-06 0.000E+00 total cpu time spent up to now is 4434.4 secs total energy = -624.87485571 Ry Harris-Foulkes estimate = -624.87515901 Ry estimated scf accuracy < 0.01449334 Ry iteration # 72 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 4.0 negative rho (up, down): 9.466E-06 0.000E+00 total cpu time spent up to now is 4524.9 secs total energy = -624.87487967 Ry Harris-Foulkes estimate = -624.87512462 Ry estimated scf accuracy < 0.01109824 Ry iteration # 73 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 4.0 negative rho (up, down): 9.466E-06 0.000E+00 total cpu time spent up to now is 4617.8 secs total energy = -624.87477849 Ry Harris-Foulkes estimate = -624.87523232 Ry estimated scf accuracy < 0.02153952 Ry iteration # 74 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 4.0 negative rho (up, down): 9.467E-06 0.000E+00 total cpu time spent up to now is 4709.9 secs total energy = -624.87477598 Ry Harris-Foulkes estimate = -624.87517730 Ry estimated scf accuracy < 0.01621899 Ry iteration # 75 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 4.0 negative rho (up, down): 9.468E-06 0.000E+00 total cpu time spent up to now is 4809.0 secs total energy = -624.87420978 Ry Harris-Foulkes estimate = -624.87579477 Ry estimated scf accuracy < 0.07674510 Ry iteration # 76 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 4.0 negative rho (up, down): 9.468E-06 0.000E+00 total cpu time spent up to now is 4909.3 secs total energy = -624.87470491 Ry Harris-Foulkes estimate = -624.87531568 Ry estimated scf accuracy < 0.02969713 Ry iteration # 77 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 4.0 negative rho (up, down): 9.468E-06 0.000E+00 total cpu time spent up to now is 5001.9 secs total energy = -624.87489929 Ry Harris-Foulkes estimate = -624.87508326 Ry estimated scf accuracy < 0.00701836 Ry iteration # 78 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 4.0 negative rho (up, down): 9.468E-06 0.000E+00 total cpu time spent up to now is 5096.2 secs total energy = -624.87451932 Ry Harris-Foulkes estimate = -624.87546146 Ry estimated scf accuracy < 0.04411392 Ry iteration # 79 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 4.0 negative rho (up, down): 9.469E-06 0.000E+00 total cpu time spent up to now is 5195.2 secs total energy = -624.87421498 Ry Harris-Foulkes estimate = -624.87554179 Ry estimated scf accuracy < 0.05193363 Ry iteration # 80 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 4.6 negative rho (up, down): 9.469E-06 0.000E+00 total cpu time spent up to now is 5319.9 secs total energy = -624.87193437 Ry Harris-Foulkes estimate = -624.87800661 Ry estimated scf accuracy < 0.29802756 Ry iteration # 81 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 4.8 negative rho (up, down): 9.469E-06 0.000E+00 total cpu time spent up to now is 5444.3 secs total energy = -624.87383441 Ry Harris-Foulkes estimate = -624.87603422 Ry estimated scf accuracy < 0.10114658 Ry iteration # 82 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 4.3 negative rho (up, down): 9.469E-06 0.000E+00 total cpu time spent up to now is 5561.5 secs total energy = -624.87311623 Ry Harris-Foulkes estimate = -624.87680779 Ry estimated scf accuracy < 0.17821031 Ry iteration # 83 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 4.3 negative rho (up, down): 9.468E-06 0.000E+00 total cpu time spent up to now is 5678.6 secs total energy = -624.87362502 Ry Harris-Foulkes estimate = -624.87622137 Ry estimated scf accuracy < 0.11881338 Ry iteration # 84 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 4.5 negative rho (up, down): 9.469E-06 0.000E+00 total cpu time spent up to now is 5800.3 secs total energy = -624.87292442 Ry Harris-Foulkes estimate = -624.87706739 Ry estimated scf accuracy < 0.20263421 Ry iteration # 85 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 4.2 negative rho (up, down): 9.470E-06 0.000E+00 total cpu time spent up to now is 5916.8 secs total energy = -624.87440055 Ry Harris-Foulkes estimate = -624.87550972 Ry estimated scf accuracy < 0.04868844 Ry iteration # 86 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 4.3 negative rho (up, down): 9.471E-06 0.000E+00 total cpu time spent up to now is 6027.4 secs total energy = -624.87226631 Ry Harris-Foulkes estimate = -624.87630493 Ry estimated scf accuracy < 0.12695059 Ry iteration # 87 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 5.0 negative rho (up, down): 9.473E-06 0.000E+00 total cpu time spent up to now is 6147.0 secs total energy = -624.85717761 Ry Harris-Foulkes estimate = -624.89134911 Ry estimated scf accuracy < 1.72293080 Ry iteration # 88 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 5.0 negative rho (up, down): 9.473E-06 0.000E+00 total cpu time spent up to now is 6264.6 secs total energy = -624.86470609 Ry Harris-Foulkes estimate = -624.88404939 Ry estimated scf accuracy < 0.92121753 Ry iteration # 89 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 5.0 negative rho (up, down): 9.475E-06 0.000E+00 total cpu time spent up to now is 6381.1 secs total energy = -624.86150935 Ry Harris-Foulkes estimate = -624.88766266 Ry estimated scf accuracy < 1.34171853 Ry iteration # 90 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 5.0 negative rho (up, down): 9.474E-06 0.000E+00 total cpu time spent up to now is 6497.7 secs total energy = -624.87127771 Ry Harris-Foulkes estimate = -624.87788835 Ry estimated scf accuracy < 0.28751888 Ry iteration # 91 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 5.0 negative rho (up, down): 9.473E-06 0.000E+00 total cpu time spent up to now is 6611.0 secs total energy = -624.86435555 Ry Harris-Foulkes estimate = -624.88468550 Ry estimated scf accuracy < 1.02696644 Ry iteration # 92 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 5.0 negative rho (up, down): 9.472E-06 0.000E+00 total cpu time spent up to now is 6727.8 secs total energy = -624.86751205 Ry Harris-Foulkes estimate = -624.88141586 Ry estimated scf accuracy < 0.65194160 Ry iteration # 93 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 5.0 negative rho (up, down): 9.470E-06 0.000E+00 total cpu time spent up to now is 6844.1 secs total energy = -624.86272671 Ry Harris-Foulkes estimate = -624.88634886 Ry estimated scf accuracy < 1.17010029 Ry iteration # 94 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 5.0 negative rho (up, down): 9.472E-06 0.000E+00 total cpu time spent up to now is 6960.8 secs total energy = -624.86072378 Ry Harris-Foulkes estimate = -624.88240224 Ry estimated scf accuracy < 0.74951859 Ry iteration # 95 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 8.7 negative rho (up, down): 9.478E-06 0.000E+00 total cpu time spent up to now is 7114.2 secs total energy = -624.74349108 Ry Harris-Foulkes estimate = -624.96210138 Ry estimated scf accuracy < 14.07783003 Ry iteration # 96 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 8.4 negative rho (up, down): 9.488E-06 0.000E+00 total cpu time spent up to now is 7264.3 secs total energy = -624.65882366 Ry Harris-Foulkes estimate = -625.02063632 Ry estimated scf accuracy < 26.10072693 Ry iteration # 97 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 9.0 negative rho (up, down): 9.487E-06 0.000E+00 total cpu time spent up to now is 7429.7 secs total energy = -624.85102549 Ry Harris-Foulkes estimate = -624.89495755 Ry estimated scf accuracy < 2.15251538 Ry iteration # 98 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 5.4 negative rho (up, down): 9.486E-06 0.000E+00 total cpu time spent up to now is 7552.9 secs total energy = -624.83423026 Ry Harris-Foulkes estimate = -624.91019572 Ry estimated scf accuracy < 4.03717231 Ry iteration # 99 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 5.4 negative rho (up, down): 9.489E-06 0.000E+00 total cpu time spent up to now is 7677.0 secs total energy = -624.83115032 Ry Harris-Foulkes estimate = -624.90001131 Ry estimated scf accuracy < 2.90175316 Ry iteration #100 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 9.2 negative rho (up, down): 9.488E-06 0.000E+00 total cpu time spent up to now is 7851.8 secs total energy = -624.38069875 Ry Harris-Foulkes estimate = -625.12560004 Ry estimated scf accuracy < 75.90817117 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Tl3VO4.save init_run : 23.63s CPU 40.58s WALL ( 1 calls) electrons : 7664.52s CPU 7770.80s WALL ( 1 calls) Called by init_run: wfcinit : 18.48s CPU 20.32s WALL ( 1 calls) potinit : 1.14s CPU 3.48s WALL ( 1 calls) Called by electrons: c_bands : 6666.72s CPU 6764.25s WALL ( 100 calls) sum_band : 896.14s CPU 902.40s WALL ( 100 calls) v_of_rho : 3.73s CPU 5.00s WALL ( 101 calls) v_h : 0.39s CPU 0.51s WALL ( 101 calls) v_xc : 3.33s CPU 4.15s WALL ( 101 calls) newd : 94.57s CPU 95.01s WALL ( 101 calls) mix_rho : 2.60s CPU 3.77s WALL ( 100 calls) Called by c_bands: init_us_2 : 6.09s CPU 8.64s WALL ( 15276 calls) cegterg : 6538.51s CPU 6634.65s WALL ( 7600 calls) Called by sum_band: sum_band:bec : 63.70s CPU 65.06s WALL ( 7600 calls) addusdens : 52.79s CPU 52.84s WALL ( 100 calls) Called by *egterg: h_psi : 3482.66s CPU 3516.83s WALL ( 32113 calls) s_psi : 291.28s CPU 292.01s WALL ( 32113 calls) g_psi : 4.69s CPU 5.03s WALL ( 24437 calls) cdiaghg : 1758.51s CPU 1756.31s WALL ( 32037 calls) cegterg:over : 470.08s CPU 467.37s WALL ( 24437 calls) cegterg:upda : 125.28s CPU 130.29s WALL ( 24437 calls) cegterg:last : 80.71s CPU 82.64s WALL ( 8683 calls) Called by h_psi: h_psi:vloc : 2914.50s CPU 2936.79s WALL ( 32113 calls) h_psi:vnl : 564.44s CPU 573.85s WALL ( 32113 calls) add_vuspsi : 217.66s CPU 230.56s WALL ( 32113 calls) General routines calbec : 466.19s CPU 462.37s WALL ( 39713 calls) fft : 7.58s CPU 8.89s WALL ( 3123 calls) ffts : 0.50s CPU 0.97s WALL ( 804 calls) fftw : 3107.44s CPU 3128.51s WALL ( 9405144 calls) interpolate : 2.37s CPU 2.87s WALL ( 804 calls) davcio : 0.00s CPU 1.99s WALL ( 94 calls) Parallel routines fft_scatter : 1858.66s CPU 1867.36s WALL ( 9409071 calls) PWSCF : 2h 8m CPU 2h10m WALL This run was terminated on: 7:18:52 3Nov2015 =------------------------------------------------------------------------------= JOB DONE. 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