Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:31:53 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 72 processors 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 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 14 4 1544 584 101 Max 29 15 5 1553 607 112 Sum 2017 1069 337 111485 42871 7643 bravais-lattice index = 14 lattice parameter (alat) = 14.1818 a.u. unit-cell volume = 1753.9723 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 32.0000 Ry charge density cutoff = 242.0000 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)= 14.181810 celldm(2)= 1.000000 celldm(3)= 1.183231 celldm(4)= 0.072371 celldm(5)= 0.072371 celldm(6)= 0.853446 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.853446 0.521181 0.000000 ) a(3) = ( 0.085632 0.024079 1.179883 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.637522 -0.039158 ) b(2) = ( 0.000000 1.918718 -0.039158 ) b(3) = ( 0.000000 0.000000 0.847542 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Sb 5.00 121.76000 Sb( 1.00) Te 6.00 127.60000 Te( 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= 74 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.2825140), wk = 0.0136054 k( 3) = ( 0.0000000 0.2741025 -0.0055939), wk = 0.0136054 k( 4) = ( 0.0000000 0.2741025 0.2769201), wk = 0.0136054 k( 5) = ( 0.0000000 0.2741025 -0.2881079), wk = 0.0136054 k( 6) = ( 0.0000000 0.5482050 -0.0111879), wk = 0.0136054 k( 7) = ( 0.0000000 0.5482050 0.2713261), wk = 0.0136054 k( 8) = ( 0.0000000 0.5482050 -0.2937019), wk = 0.0136054 k( 9) = ( 0.0000000 0.8223075 -0.0167818), wk = 0.0136054 k( 10) = ( 0.0000000 0.8223075 0.2657322), wk = 0.0136054 k( 11) = ( 0.0000000 0.8223075 -0.2992958), wk = 0.0136054 k( 12) = ( 0.1428571 -0.2339317 -0.0055939), wk = 0.0136054 k( 13) = ( 0.1428571 -0.2339317 0.2769201), wk = 0.0136054 k( 14) = ( 0.1428571 -0.2339317 -0.2881079), wk = 0.0136054 k( 15) = ( 0.1428571 0.0401708 -0.0111879), wk = 0.0136054 k( 16) = ( 0.1428571 0.0401708 0.2713261), wk = 0.0136054 k( 17) = ( 0.1428571 0.0401708 -0.2937019), wk = 0.0136054 k( 18) = ( 0.1428571 0.3142734 -0.0167818), wk = 0.0136054 k( 19) = ( 0.1428571 0.3142734 0.2657322), wk = 0.0136054 k( 20) = ( 0.1428571 0.3142734 -0.2992958), wk = 0.0136054 k( 21) = ( 0.1428571 0.5883759 -0.0223757), wk = 0.0136054 k( 22) = ( 0.1428571 0.5883759 0.2601383), wk = 0.0136054 k( 23) = ( 0.1428571 0.5883759 -0.3048897), wk = 0.0136054 k( 24) = ( 0.1428571 -1.0562392 0.0111879), wk = 0.0136054 k( 25) = ( 0.1428571 -1.0562392 0.2937019), wk = 0.0136054 k( 26) = ( 0.1428571 -1.0562392 -0.2713261), wk = 0.0136054 k( 27) = ( 0.1428571 -0.7821367 0.0055939), wk = 0.0136054 k( 28) = ( 0.1428571 -0.7821367 0.2881079), wk = 0.0136054 k( 29) = ( 0.1428571 -0.7821367 -0.2769201), wk = 0.0136054 k( 30) = ( 0.1428571 -0.5080342 0.0000000), wk = 0.0136054 k( 31) = ( 0.1428571 -0.5080342 0.2825140), wk = 0.0136054 k( 32) = ( 0.1428571 -0.5080342 -0.2825140), wk = 0.0136054 k( 33) = ( 0.2857143 -0.4678633 -0.0111879), wk = 0.0136054 k( 34) = ( 0.2857143 -0.4678633 0.2713261), wk = 0.0136054 k( 35) = ( 0.2857143 -0.4678633 -0.2937019), wk = 0.0136054 k( 36) = ( 0.2857143 -0.1937608 -0.0167818), wk = 0.0136054 k( 37) = ( 0.2857143 -0.1937608 0.2657322), wk = 0.0136054 k( 38) = ( 0.2857143 -0.1937608 -0.2992958), wk = 0.0136054 k( 39) = ( 0.2857143 0.0803417 -0.0223757), wk = 0.0136054 k( 40) = ( 0.2857143 0.0803417 0.2601383), wk = 0.0136054 k( 41) = ( 0.2857143 0.0803417 -0.3048897), wk = 0.0136054 k( 42) = ( 0.2857143 0.3544442 -0.0279697), wk = 0.0136054 k( 43) = ( 0.2857143 0.3544442 0.2545443), wk = 0.0136054 k( 44) = ( 0.2857143 0.3544442 -0.3104837), wk = 0.0136054 k( 45) = ( 0.2857143 -1.2901709 0.0055939), wk = 0.0136054 k( 46) = ( 0.2857143 -1.2901709 0.2881079), wk = 0.0136054 k( 47) = ( 0.2857143 -1.2901709 -0.2769201), wk = 0.0136054 k( 48) = ( 0.2857143 -1.0160684 0.0000000), wk = 0.0136054 k( 49) = ( 0.2857143 -1.0160684 0.2825140), wk = 0.0136054 k( 50) = ( 0.2857143 -1.0160684 -0.2825140), wk = 0.0136054 k( 51) = ( 0.2857143 -0.7419658 -0.0055939), wk = 0.0136054 k( 52) = ( 0.2857143 -0.7419658 0.2769201), wk = 0.0136054 k( 53) = ( 0.2857143 -0.7419658 -0.2881079), wk = 0.0136054 k( 54) = ( 0.4285714 -0.7017950 -0.0167818), wk = 0.0136054 k( 55) = ( 0.4285714 -0.7017950 0.2657322), wk = 0.0136054 k( 56) = ( 0.4285714 -0.7017950 -0.2992958), wk = 0.0136054 k( 57) = ( 0.4285714 -0.4276925 -0.0223757), wk = 0.0136054 k( 58) = ( 0.4285714 -0.4276925 0.2601383), wk = 0.0136054 k( 59) = ( 0.4285714 -0.4276925 -0.3048897), wk = 0.0136054 k( 60) = ( 0.4285714 -0.1535900 -0.0279697), wk = 0.0136054 k( 61) = ( 0.4285714 -0.1535900 0.2545443), wk = 0.0136054 k( 62) = ( 0.4285714 -0.1535900 -0.3104837), wk = 0.0136054 k( 63) = ( 0.4285714 0.1205125 -0.0335636), wk = 0.0136054 k( 64) = ( 0.4285714 0.1205125 0.2489504), wk = 0.0136054 k( 65) = ( 0.4285714 0.1205125 -0.3160776), wk = 0.0136054 k( 66) = ( 0.4285714 -1.5241025 0.0000000), wk = 0.0136054 k( 67) = ( 0.4285714 -1.5241025 0.2825140), wk = 0.0136054 k( 68) = ( 0.4285714 -1.5241025 -0.2825140), wk = 0.0136054 k( 69) = ( 0.4285714 -1.2500000 -0.0055939), wk = 0.0136054 k( 70) = ( 0.4285714 -1.2500000 0.2769201), wk = 0.0136054 k( 71) = ( 0.4285714 -1.2500000 -0.2881079), wk = 0.0136054 k( 72) = ( 0.4285714 -0.9758975 -0.0111879), wk = 0.0136054 k( 73) = ( 0.4285714 -0.9758975 0.2713261), wk = 0.0136054 k( 74) = ( 0.4285714 -0.9758975 -0.2937019), wk = 0.0136054 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0136054 k( 5) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0136054 k( 6) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0136054 k( 7) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0136054 k( 8) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0136054 k( 9) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0136054 k( 10) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0136054 k( 11) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0136054 k( 12) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0136054 k( 13) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0136054 k( 14) = ( 0.1428571 0.0000000 -0.3333333), wk = 0.0136054 k( 15) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0136054 k( 16) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0136054 k( 17) = ( 0.1428571 0.1428571 -0.3333333), wk = 0.0136054 k( 18) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0136054 k( 19) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0136054 k( 20) = ( 0.1428571 0.2857143 -0.3333333), wk = 0.0136054 k( 21) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0136054 k( 23) = ( 0.1428571 0.4285714 -0.3333333), wk = 0.0136054 k( 24) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0136054 k( 25) = ( 0.1428571 -0.4285714 0.3333333), wk = 0.0136054 k( 26) = ( 0.1428571 -0.4285714 -0.3333333), wk = 0.0136054 k( 27) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0136054 k( 28) = ( 0.1428571 -0.2857143 0.3333333), wk = 0.0136054 k( 29) = ( 0.1428571 -0.2857143 -0.3333333), wk = 0.0136054 k( 30) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0136054 k( 31) = ( 0.1428571 -0.1428571 0.3333333), wk = 0.0136054 k( 32) = ( 0.1428571 -0.1428571 -0.3333333), wk = 0.0136054 k( 33) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0136054 k( 34) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0136054 k( 35) = ( 0.2857143 0.0000000 -0.3333333), wk = 0.0136054 k( 36) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0136054 k( 37) = ( 0.2857143 0.1428571 0.3333333), wk = 0.0136054 k( 38) = ( 0.2857143 0.1428571 -0.3333333), wk = 0.0136054 k( 39) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0136054 k( 40) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0136054 k( 41) = ( 0.2857143 0.2857143 -0.3333333), wk = 0.0136054 k( 42) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0136054 k( 43) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0136054 k( 44) = ( 0.2857143 0.4285714 -0.3333333), wk = 0.0136054 k( 45) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0136054 k( 46) = ( 0.2857143 -0.4285714 0.3333333), wk = 0.0136054 k( 47) = ( 0.2857143 -0.4285714 -0.3333333), wk = 0.0136054 k( 48) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0136054 k( 49) = ( 0.2857143 -0.2857143 0.3333333), wk = 0.0136054 k( 50) = ( 0.2857143 -0.2857143 -0.3333333), wk = 0.0136054 k( 51) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0136054 k( 52) = ( 0.2857143 -0.1428571 0.3333333), wk = 0.0136054 k( 53) = ( 0.2857143 -0.1428571 -0.3333333), wk = 0.0136054 k( 54) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0136054 k( 55) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0136054 k( 56) = ( 0.4285714 -0.0000000 -0.3333333), wk = 0.0136054 k( 57) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0136054 k( 58) = ( 0.4285714 0.1428571 0.3333333), wk = 0.0136054 k( 59) = ( 0.4285714 0.1428571 -0.3333333), wk = 0.0136054 k( 60) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0136054 k( 61) = ( 0.4285714 0.2857143 0.3333333), wk = 0.0136054 k( 62) = ( 0.4285714 0.2857143 -0.3333333), wk = 0.0136054 k( 63) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0136054 k( 64) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0136054 k( 65) = ( 0.4285714 0.4285714 -0.3333333), wk = 0.0136054 k( 66) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0136054 k( 67) = ( 0.4285714 -0.4285714 0.3333333), wk = 0.0136054 k( 68) = ( 0.4285714 -0.4285714 -0.3333333), wk = 0.0136054 k( 69) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0136054 k( 70) = ( 0.4285714 -0.2857143 0.3333333), wk = 0.0136054 k( 71) = ( 0.4285714 -0.2857143 -0.3333333), wk = 0.0136054 k( 72) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0136054 k( 73) = ( 0.4285714 -0.1428571 0.3333333), wk = 0.0136054 k( 74) = ( 0.4285714 -0.1428571 -0.3333333), wk = 0.0136054 Dense grid: 111485 G-vectors FFT dimensions: ( 72, 72, 90) Smooth grid: 42871 G-vectors FFT dimensions: ( 54, 54, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 154, 68) NL pseudopotentials 0.40 Mb ( 77, 340) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.01 Mb ( 1553) G-vector shells 0.01 Mb ( 1553) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 154, 272) Each subspace H/S matrix 0.03 Mb ( 45, 45) Each matrix 0.71 Mb ( 340, 2, 68) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 55.99636, renormalised to 56.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 12.5 secs per-process dynamical memory: 48.5 Mb Self-consistent Calculation iteration # 1 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.88E-04, avg # of iterations = 2.5 total cpu time spent up to now is 75.3 secs total energy = -246.74100395 Ry Harris-Foulkes estimate = -246.87970817 Ry estimated scf accuracy < 0.19916783 Ry iteration # 2 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-04, avg # of iterations = 4.6 total cpu time spent up to now is 120.5 secs total energy = -246.56152013 Ry Harris-Foulkes estimate = -247.08813368 Ry estimated scf accuracy < 1.98700696 Ry iteration # 3 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-04, avg # of iterations = 3.4 negative rho (up, down): 7.038E-05 0.000E+00 total cpu time spent up to now is 160.4 secs total energy = -246.81856708 Ry Harris-Foulkes estimate = -246.85528636 Ry estimated scf accuracy < 0.11385189 Ry iteration # 4 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 2.7 negative rho (up, down): 3.185E-03 0.000E+00 total cpu time spent up to now is 190.5 secs total energy = -246.83437985 Ry Harris-Foulkes estimate = -246.85481060 Ry estimated scf accuracy < 0.09433864 Ry iteration # 5 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 2.0 negative rho (up, down): 1.553E-02 0.000E+00 total cpu time spent up to now is 218.0 secs total energy = -246.85002338 Ry Harris-Foulkes estimate = -246.84743627 Ry estimated scf accuracy < 0.00306367 Ry iteration # 6 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-06, avg # of iterations = 4.3 negative rho (up, down): 7.006E-03 0.000E+00 total cpu time spent up to now is 265.7 secs total energy = -246.83032169 Ry Harris-Foulkes estimate = -246.85343980 Ry estimated scf accuracy < 0.00370090 Ry iteration # 7 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-06, avg # of iterations = 2.0 negative rho (up, down): 8.197E-05 0.000E+00 total cpu time spent up to now is 299.5 secs total energy = -246.80781585 Ry Harris-Foulkes estimate = -246.83167430 Ry estimated scf accuracy < 0.00250829 Ry iteration # 8 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-06, avg # of iterations = 2.6 negative rho (up, down): 2.704E-05 0.000E+00 total cpu time spent up to now is 334.7 secs total energy = -246.83034672 Ry Harris-Foulkes estimate = -246.81328850 Ry estimated scf accuracy < 0.00061935 Ry iteration # 9 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 2.1 negative rho (up, down): 5.869E-05 0.000E+00 total cpu time spent up to now is 368.4 secs total energy = -246.83847552 Ry Harris-Foulkes estimate = -246.83099649 Ry estimated scf accuracy < 0.00039957 Ry iteration # 10 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-07, avg # of iterations = 2.0 total cpu time spent up to now is 399.5 secs total energy = -246.83830451 Ry Harris-Foulkes estimate = -246.83853659 Ry estimated scf accuracy < 0.00044650 Ry iteration # 11 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-07, avg # of iterations = 2.1 total cpu time spent up to now is 432.8 secs total energy = -246.83853376 Ry Harris-Foulkes estimate = -246.83898922 Ry estimated scf accuracy < 0.00086918 Ry iteration # 12 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-07, avg # of iterations = 2.0 total cpu time spent up to now is 464.9 secs total energy = -246.83926387 Ry Harris-Foulkes estimate = -246.83890276 Ry estimated scf accuracy < 0.00089146 Ry iteration # 13 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-07, avg # of iterations = 2.0 total cpu time spent up to now is 491.0 secs total energy = -246.83864267 Ry Harris-Foulkes estimate = -246.83930115 Ry estimated scf accuracy < 0.00093416 Ry iteration # 14 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-07, avg # of iterations = 2.0 total cpu time spent up to now is 520.8 secs total energy = -246.84008778 Ry Harris-Foulkes estimate = -246.83873965 Ry estimated scf accuracy < 0.00066700 Ry iteration # 15 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-07, avg # of iterations = 2.0 total cpu time spent up to now is 549.6 secs total energy = -246.84156405 Ry Harris-Foulkes estimate = -246.84012813 Ry estimated scf accuracy < 0.00080258 Ry iteration # 16 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-07, avg # of iterations = 2.3 total cpu time spent up to now is 582.8 secs total energy = -246.84026989 Ry Harris-Foulkes estimate = -246.84235561 Ry estimated scf accuracy < 0.00102751 Ry iteration # 17 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-07, avg # of iterations = 2.0 total cpu time spent up to now is 616.3 secs total energy = -246.83889061 Ry Harris-Foulkes estimate = -246.84081314 Ry estimated scf accuracy < 0.00076075 Ry iteration # 18 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-07, avg # of iterations = 2.0 negative rho (up, down): 1.848E-05 0.000E+00 total cpu time spent up to now is 646.9 secs total energy = -246.82577725 Ry Harris-Foulkes estimate = -246.83902226 Ry estimated scf accuracy < 0.00074909 Ry iteration # 19 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-07, avg # of iterations = 3.0 negative rho (up, down): 2.552E-08 0.000E+00 total cpu time spent up to now is 688.3 secs total energy = -246.83643677 Ry Harris-Foulkes estimate = -246.82957179 Ry estimated scf accuracy < 0.00013916 Ry iteration # 20 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-07, avg # of iterations = 3.0 negative rho (up, down): 3.434E-05 0.000E+00 total cpu time spent up to now is 729.5 secs total energy = -246.83911613 Ry Harris-Foulkes estimate = -246.83692791 Ry estimated scf accuracy < 0.00004774 Ry iteration # 21 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-08, avg # of iterations = 2.0 negative rho (up, down): 4.587E-05 0.000E+00 total cpu time spent up to now is 764.5 secs total energy = -246.83978463 Ry Harris-Foulkes estimate = -246.83916495 Ry estimated scf accuracy < 0.00004063 Ry iteration # 22 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-08, avg # of iterations = 2.0 negative rho (up, down): 2.175E-05 0.000E+00 total cpu time spent up to now is 798.4 secs total energy = -246.83983258 Ry Harris-Foulkes estimate = -246.83983697 Ry estimated scf accuracy < 0.00006578 Ry iteration # 23 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-08, avg # of iterations = 2.0 negative rho (up, down): 3.838E-05 0.000E+00 total cpu time spent up to now is 832.2 secs total energy = -246.83979923 Ry Harris-Foulkes estimate = -246.83984332 Ry estimated scf accuracy < 0.00006250 Ry iteration # 24 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-08, avg # of iterations = 2.0 negative rho (up, down): 8.516E-05 0.000E+00 total cpu time spent up to now is 865.6 secs total energy = -246.83980092 Ry Harris-Foulkes estimate = -246.83981145 Ry estimated scf accuracy < 0.00005199 Ry iteration # 25 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-08, avg # of iterations = 2.0 negative rho (up, down): 1.092E-04 0.000E+00 total cpu time spent up to now is 899.1 secs total energy = -246.83986611 Ry Harris-Foulkes estimate = -246.83981561 Ry estimated scf accuracy < 0.00005115 Ry iteration # 26 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-08, avg # of iterations = 2.0 negative rho (up, down): 8.331E-05 0.000E+00 total cpu time spent up to now is 931.3 secs total energy = -246.83978868 Ry Harris-Foulkes estimate = -246.83987292 Ry estimated scf accuracy < 0.00004553 Ry iteration # 27 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-08, avg # of iterations = 2.0 negative rho (up, down): 4.585E-05 0.000E+00 total cpu time spent up to now is 966.4 secs total energy = -246.83944944 Ry Harris-Foulkes estimate = -246.83983096 Ry estimated scf accuracy < 0.00003273 Ry iteration # 28 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-08, avg # of iterations = 2.5 negative rho (up, down): 1.942E-04 0.000E+00 total cpu time spent up to now is 1003.2 secs total energy = -246.83929972 Ry Harris-Foulkes estimate = -246.83952302 Ry estimated scf accuracy < 0.00001611 Ry iteration # 29 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-08, avg # of iterations = 3.1 negative rho (up, down): 3.177E-04 0.000E+00 total cpu time spent up to now is 1045.0 secs total energy = -246.83977346 Ry Harris-Foulkes estimate = -246.83943687 Ry estimated scf accuracy < 0.00002569 Ry iteration # 30 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-08, avg # of iterations = 2.9 negative rho (up, down): 4.421E-04 0.000E+00 total cpu time spent up to now is 1083.7 secs total energy = -246.83984363 Ry Harris-Foulkes estimate = -246.83981290 Ry estimated scf accuracy < 0.00000556 Ry iteration # 31 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-09, avg # of iterations = 2.6 negative rho (up, down): 9.965E-04 0.000E+00 total cpu time spent up to now is 1119.6 secs total energy = -246.83988980 Ry Harris-Foulkes estimate = -246.83985483 Ry estimated scf accuracy < 0.00000466 Ry iteration # 32 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-09, avg # of iterations = 3.0 negative rho (up, down): 1.801E-03 0.000E+00 total cpu time spent up to now is 1160.0 secs total energy = -246.83991445 Ry Harris-Foulkes estimate = -246.83990987 Ry estimated scf accuracy < 0.00000452 Ry iteration # 33 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 3.0 negative rho (up, down): 6.455E-03 0.000E+00 total cpu time spent up to now is 1201.6 secs total energy = -246.83928005 Ry Harris-Foulkes estimate = -246.83994624 Ry estimated scf accuracy < 0.00000454 Ry iteration # 34 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 4.6 negative rho (up, down): 2.642E-04 0.000E+00 total cpu time spent up to now is 1254.8 secs total energy = -246.83598961 Ry Harris-Foulkes estimate = -246.83966347 Ry estimated scf accuracy < 0.00000774 Ry iteration # 35 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 5.1 negative rho (up, down): 2.578E-03 0.000E+00 total cpu time spent up to now is 1312.6 secs total energy = -246.83514895 Ry Harris-Foulkes estimate = -246.83774670 Ry estimated scf accuracy < 0.00001088 Ry iteration # 36 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 5.0 negative rho (up, down): 5.915E-04 0.000E+00 total cpu time spent up to now is 1368.2 secs total energy = -246.83926236 Ry Harris-Foulkes estimate = -246.83618526 Ry estimated scf accuracy < 0.00001824 Ry iteration # 37 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 4.1 negative rho (up, down): 5.210E-04 0.000E+00 total cpu time spent up to now is 1419.3 secs total energy = -246.83933557 Ry Harris-Foulkes estimate = -246.83940200 Ry estimated scf accuracy < 0.00001982 Ry iteration # 38 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 4.0 negative rho (up, down): 3.905E-04 0.000E+00 total cpu time spent up to now is 1470.6 secs total energy = -246.83964306 Ry Harris-Foulkes estimate = -246.83959897 Ry estimated scf accuracy < 0.00001375 Ry iteration # 39 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 3.0 negative rho (up, down): 4.789E-04 0.000E+00 total cpu time spent up to now is 1509.0 secs total energy = -246.83927160 Ry Harris-Foulkes estimate = -246.83965596 Ry estimated scf accuracy < 0.00001212 Ry iteration # 40 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 3.4 negative rho (up, down): 2.688E-04 0.000E+00 total cpu time spent up to now is 1553.6 secs total energy = -246.83946768 Ry Harris-Foulkes estimate = -246.83934473 Ry estimated scf accuracy < 0.00001518 Ry iteration # 41 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 4.0 negative rho (up, down): 2.728E-04 0.000E+00 total cpu time spent up to now is 1603.3 secs total energy = -246.83974403 Ry Harris-Foulkes estimate = -246.83964994 Ry estimated scf accuracy < 0.00001203 Ry iteration # 42 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 3.0 negative rho (up, down): 3.562E-03 0.000E+00 total cpu time spent up to now is 1647.4 secs total energy = -246.83799036 Ry Harris-Foulkes estimate = -246.83977674 Ry estimated scf accuracy < 0.00001028 Ry iteration # 43 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 5.0 negative rho (up, down): 7.964E-03 0.000E+00 total cpu time spent up to now is 1701.6 secs total energy = -246.83938115 Ry Harris-Foulkes estimate = -246.83891176 Ry estimated scf accuracy < 0.00000829 Ry iteration # 44 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 4.4 negative rho (up, down): 2.884E-03 0.000E+00 total cpu time spent up to now is 1756.0 secs total energy = -246.83940036 Ry Harris-Foulkes estimate = -246.83958981 Ry estimated scf accuracy < 0.00001001 Ry iteration # 45 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 4.3 negative rho (up, down): 1.813E-03 0.000E+00 total cpu time spent up to now is 1808.5 secs total energy = -246.83959422 Ry Harris-Foulkes estimate = -246.83972816 Ry estimated scf accuracy < 0.00000796 Ry iteration # 46 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-09, avg # of iterations = 3.8 negative rho (up, down): 2.601E-03 0.000E+00 total cpu time spent up to now is 1857.5 secs total energy = -246.83996744 Ry Harris-Foulkes estimate = -246.83966751 Ry estimated scf accuracy < 0.00000402 Ry iteration # 47 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 3.0 negative rho (up, down): 1.824E-03 0.000E+00 total cpu time spent up to now is 1899.3 secs total energy = -246.83986501 Ry Harris-Foulkes estimate = -246.83999008 Ry estimated scf accuracy < 0.00000458 Ry iteration # 48 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 3.0 negative rho (up, down): 2.139E-03 0.000E+00 total cpu time spent up to now is 1940.0 secs total energy = -246.83996382 Ry Harris-Foulkes estimate = -246.83988795 Ry estimated scf accuracy < 0.00000412 Ry iteration # 49 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 2.2 negative rho (up, down): 1.307E-03 0.000E+00 total cpu time spent up to now is 1978.8 secs total energy = -246.83973550 Ry Harris-Foulkes estimate = -246.83996765 Ry estimated scf accuracy < 0.00000472 Ry iteration # 50 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 3.3 negative rho (up, down): 3.584E-04 0.000E+00 total cpu time spent up to now is 2027.7 secs total energy = -246.83911031 Ry Harris-Foulkes estimate = -246.83978778 Ry estimated scf accuracy < 0.00000426 Ry iteration # 51 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 4.0 negative rho (up, down): 5.273E-04 0.000E+00 total cpu time spent up to now is 2075.6 secs total energy = -246.83956278 Ry Harris-Foulkes estimate = -246.83930760 Ry estimated scf accuracy < 0.00000673 Ry iteration # 52 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 3.0 negative rho (up, down): 2.537E-03 0.000E+00 total cpu time spent up to now is 2109.8 secs total energy = -246.83896681 Ry Harris-Foulkes estimate = -246.83957982 Ry estimated scf accuracy < 0.00000815 Ry iteration # 53 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 4.8 negative rho (up, down): 2.823E-03 0.000E+00 total cpu time spent up to now is 2153.7 secs total energy = -246.83985475 Ry Harris-Foulkes estimate = -246.83955342 Ry estimated scf accuracy < 0.00000665 Ry iteration # 54 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 3.3 negative rho (up, down): 6.733E-04 0.000E+00 total cpu time spent up to now is 2190.9 secs total energy = -246.83944211 Ry Harris-Foulkes estimate = -246.83989789 Ry estimated scf accuracy < 0.00000698 Ry iteration # 55 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 4.1 negative rho (up, down): 4.674E-03 0.000E+00 total cpu time spent up to now is 2233.7 secs total energy = -246.83930938 Ry Harris-Foulkes estimate = -246.83963554 Ry estimated scf accuracy < 0.00000719 Ry iteration # 56 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 4.6 negative rho (up, down): 2.063E-03 0.000E+00 total cpu time spent up to now is 2277.5 secs total energy = -246.83963958 Ry Harris-Foulkes estimate = -246.83976600 Ry estimated scf accuracy < 0.00000698 Ry iteration # 57 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 4.1 negative rho (up, down): 2.033E-03 0.000E+00 total cpu time spent up to now is 2318.9 secs total energy = -246.83989737 Ry Harris-Foulkes estimate = -246.83980730 Ry estimated scf accuracy < 0.00000467 Ry iteration # 58 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 2.6 negative rho (up, down): 1.398E-03 0.000E+00 total cpu time spent up to now is 2349.9 secs total energy = -246.83982904 Ry Harris-Foulkes estimate = -246.83990505 Ry estimated scf accuracy < 0.00000582 Ry iteration # 59 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 3.0 negative rho (up, down): 3.730E-04 0.000E+00 total cpu time spent up to now is 2381.9 secs total energy = -246.83890406 Ry Harris-Foulkes estimate = -246.83984490 Ry estimated scf accuracy < 0.00000819 Ry iteration # 60 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 4.0 negative rho (up, down): 8.319E-04 0.000E+00 total cpu time spent up to now is 2423.8 secs total energy = -246.83979311 Ry Harris-Foulkes estimate = -246.83917790 Ry estimated scf accuracy < 0.00000861 Ry iteration # 61 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 4.0 negative rho (up, down): 3.383E-04 0.000E+00 total cpu time spent up to now is 2463.1 secs total energy = -246.83945154 Ry Harris-Foulkes estimate = -246.83990733 Ry estimated scf accuracy < 0.00000986 Ry iteration # 62 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 3.9 negative rho (up, down): 2.791E-04 0.000E+00 total cpu time spent up to now is 2504.1 secs total energy = -246.83937645 Ry Harris-Foulkes estimate = -246.83955986 Ry estimated scf accuracy < 0.00000820 Ry iteration # 63 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 3.4 negative rho (up, down): 2.989E-04 0.000E+00 total cpu time spent up to now is 2540.7 secs total energy = -246.83972209 Ry Harris-Foulkes estimate = -246.83943070 Ry estimated scf accuracy < 0.00000959 Ry iteration # 64 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 3.1 negative rho (up, down): 3.614E-04 0.000E+00 total cpu time spent up to now is 2576.5 secs total energy = -246.83899229 Ry Harris-Foulkes estimate = -246.83976792 Ry estimated scf accuracy < 0.00001254 Ry iteration # 65 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 4.0 negative rho (up, down): 5.434E-04 0.000E+00 total cpu time spent up to now is 2618.5 secs total energy = -246.83899626 Ry Harris-Foulkes estimate = -246.83918964 Ry estimated scf accuracy < 0.00001228 Ry iteration # 66 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 4.6 negative rho (up, down): 5.194E-03 0.000E+00 total cpu time spent up to now is 2662.1 secs total energy = -246.83847713 Ry Harris-Foulkes estimate = -246.83956860 Ry estimated scf accuracy < 0.00000816 Ry iteration # 67 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 4.9 negative rho (up, down): 3.980E-03 0.000E+00 total cpu time spent up to now is 2710.0 secs total energy = -246.83998954 Ry Harris-Foulkes estimate = -246.83910499 Ry estimated scf accuracy < 0.00000974 Ry iteration # 68 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 3.2 negative rho (up, down): 2.982E-03 0.000E+00 total cpu time spent up to now is 2744.9 secs total energy = -246.83992150 Ry Harris-Foulkes estimate = -246.84001938 Ry estimated scf accuracy < 0.00000811 Ry iteration # 69 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 3.0 negative rho (up, down): 5.093E-03 0.000E+00 total cpu time spent up to now is 2777.0 secs total energy = -246.83998105 Ry Harris-Foulkes estimate = -246.83994150 Ry estimated scf accuracy < 0.00000458 Ry iteration # 70 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 3.7 negative rho (up, down): 5.570E-03 0.000E+00 total cpu time spent up to now is 2816.0 secs total energy = -246.84005612 Ry Harris-Foulkes estimate = -246.84005188 Ry estimated scf accuracy < 0.00000768 Ry iteration # 71 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 3.0 negative rho (up, down): 3.701E-03 0.000E+00 total cpu time spent up to now is 2847.1 secs total energy = -246.83989066 Ry Harris-Foulkes estimate = -246.84006320 Ry estimated scf accuracy < 0.00000625 Ry iteration # 72 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.17E-09, avg # of iterations = 3.2 negative rho (up, down): 3.144E-03 0.000E+00 total cpu time spent up to now is 2882.0 secs total energy = -246.83994683 Ry Harris-Foulkes estimate = -246.83993087 Ry estimated scf accuracy < 0.00000378 Ry iteration # 73 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 2.6 negative rho (up, down): 4.588E-03 0.000E+00 total cpu time spent up to now is 2910.8 secs total energy = -246.84002221 Ry Harris-Foulkes estimate = -246.83995404 Ry estimated scf accuracy < 0.00000380 Ry iteration # 74 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 3.2 negative rho (up, down): 1.581E-03 0.000E+00 total cpu time spent up to now is 2946.2 secs total energy = -246.83942771 Ry Harris-Foulkes estimate = -246.84005726 Ry estimated scf accuracy < 0.00000496 Ry iteration # 75 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 4.2 negative rho (up, down): 1.060E-03 0.000E+00 total cpu time spent up to now is 2987.2 secs total energy = -246.83970642 Ry Harris-Foulkes estimate = -246.83962933 Ry estimated scf accuracy < 0.00000498 Ry iteration # 76 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 3.1 negative rho (up, down): 9.088E-04 0.000E+00 total cpu time spent up to now is 3021.6 secs total energy = -246.83980223 Ry Harris-Foulkes estimate = -246.83973568 Ry estimated scf accuracy < 0.00000416 Ry iteration # 77 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 3.0 negative rho (up, down): 4.345E-04 0.000E+00 total cpu time spent up to now is 3054.5 secs total energy = -246.83968141 Ry Harris-Foulkes estimate = -246.83981413 Ry estimated scf accuracy < 0.00000447 Ry iteration # 78 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 3.0 negative rho (up, down): 1.423E-03 0.000E+00 total cpu time spent up to now is 3088.6 secs total energy = -246.83984687 Ry Harris-Foulkes estimate = -246.83971462 Ry estimated scf accuracy < 0.00000519 Ry iteration # 79 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 3.9 negative rho (up, down): 1.324E-03 0.000E+00 total cpu time spent up to now is 3129.4 secs total energy = -246.83993168 Ry Harris-Foulkes estimate = -246.83994161 Ry estimated scf accuracy < 0.00000902 Ry iteration # 80 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 2.0 negative rho (up, down): 1.614E-03 0.000E+00 total cpu time spent up to now is 3155.9 secs total energy = -246.83985276 Ry Harris-Foulkes estimate = -246.83993312 Ry estimated scf accuracy < 0.00000922 Ry iteration # 81 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 3.1 negative rho (up, down): 1.290E-03 0.000E+00 total cpu time spent up to now is 3193.1 secs total energy = -246.83989446 Ry Harris-Foulkes estimate = -246.83990117 Ry estimated scf accuracy < 0.00000435 Ry iteration # 82 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 3.0 negative rho (up, down): 8.964E-04 0.000E+00 total cpu time spent up to now is 3226.6 secs total energy = -246.83981825 Ry Harris-Foulkes estimate = -246.83991540 Ry estimated scf accuracy < 0.00000536 Ry iteration # 83 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 3.0 negative rho (up, down): 6.688E-04 0.000E+00 total cpu time spent up to now is 3260.6 secs total energy = -246.83985033 Ry Harris-Foulkes estimate = -246.83983665 Ry estimated scf accuracy < 0.00000585 Ry iteration # 84 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 2.2 negative rho (up, down): 1.387E-03 0.000E+00 total cpu time spent up to now is 3289.3 secs total energy = -246.83985946 Ry Harris-Foulkes estimate = -246.83985501 Ry estimated scf accuracy < 0.00000618 Ry iteration # 85 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 3.2 negative rho (up, down): 1.943E-03 0.000E+00 total cpu time spent up to now is 3325.2 secs total energy = -246.83993852 Ry Harris-Foulkes estimate = -246.83991547 Ry estimated scf accuracy < 0.00000551 Ry iteration # 86 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 3.0 negative rho (up, down): 1.451E-03 0.000E+00 total cpu time spent up to now is 3360.1 secs total energy = -246.83990403 Ry Harris-Foulkes estimate = -246.83996553 Ry estimated scf accuracy < 0.00000586 Ry iteration # 87 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 3.0 negative rho (up, down): 2.094E-03 0.000E+00 total cpu time spent up to now is 3394.6 secs total energy = -246.83996866 Ry Harris-Foulkes estimate = -246.83991956 Ry estimated scf accuracy < 0.00000520 Ry iteration # 88 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 3.0 negative rho (up, down): 1.428E-03 0.000E+00 total cpu time spent up to now is 3428.6 secs total energy = -246.83986686 Ry Harris-Foulkes estimate = -246.83999375 Ry estimated scf accuracy < 0.00000578 Ry iteration # 89 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 3.0 negative rho (up, down): 1.921E-03 0.000E+00 total cpu time spent up to now is 3463.9 secs total energy = -246.83992610 Ry Harris-Foulkes estimate = -246.83988997 Ry estimated scf accuracy < 0.00000471 Ry iteration # 90 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 3.0 negative rho (up, down): 2.383E-03 0.000E+00 total cpu time spent up to now is 3500.1 secs total energy = -246.83996752 Ry Harris-Foulkes estimate = -246.83995989 Ry estimated scf accuracy < 0.00000648 Ry iteration # 91 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 3.0 negative rho (up, down): 1.419E-03 0.000E+00 total cpu time spent up to now is 3532.0 secs total energy = -246.83977066 Ry Harris-Foulkes estimate = -246.83998505 Ry estimated scf accuracy < 0.00000565 Ry iteration # 92 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 3.3 negative rho (up, down): 8.465E-04 0.000E+00 total cpu time spent up to now is 3568.4 secs total energy = -246.83972730 Ry Harris-Foulkes estimate = -246.83982095 Ry estimated scf accuracy < 0.00000427 Ry iteration # 93 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 3.0 negative rho (up, down): 8.882E-04 0.000E+00 total cpu time spent up to now is 3604.0 secs total energy = -246.83987878 Ry Harris-Foulkes estimate = -246.83976024 Ry estimated scf accuracy < 0.00000420 Ry iteration # 94 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 2.0 negative rho (up, down): 8.724E-04 0.000E+00 total cpu time spent up to now is 3632.7 secs total energy = -246.83989136 Ry Harris-Foulkes estimate = -246.83988087 Ry estimated scf accuracy < 0.00000551 Ry iteration # 95 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 2.0 negative rho (up, down): 8.919E-04 0.000E+00 total cpu time spent up to now is 3660.6 secs total energy = -246.83990118 Ry Harris-Foulkes estimate = -246.83989233 Ry estimated scf accuracy < 0.00000601 Ry iteration # 96 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 2.0 negative rho (up, down): 9.382E-04 0.000E+00 total cpu time spent up to now is 3689.1 secs total energy = -246.83990495 Ry Harris-Foulkes estimate = -246.83990271 Ry estimated scf accuracy < 0.00000570 Ry iteration # 97 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 2.0 negative rho (up, down): 1.505E-03 0.000E+00 total cpu time spent up to now is 3716.8 secs total energy = -246.83992468 Ry Harris-Foulkes estimate = -246.83990794 Ry estimated scf accuracy < 0.00000532 Ry iteration # 98 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 3.0 negative rho (up, down): 1.596E-03 0.000E+00 total cpu time spent up to now is 3752.9 secs total energy = -246.83995861 Ry Harris-Foulkes estimate = -246.83995023 Ry estimated scf accuracy < 0.00000445 Ry iteration # 99 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 2.0 negative rho (up, down): 2.016E-03 0.000E+00 total cpu time spent up to now is 3780.4 secs total energy = -246.83997645 Ry Harris-Foulkes estimate = -246.83996039 Ry estimated scf accuracy < 0.00000425 Ry iteration #100 ecut= 32.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 3.0 negative rho (up, down): 1.960E-03 0.000E+00 total cpu time spent up to now is 3812.6 secs total energy = -246.83997191 Ry Harris-Foulkes estimate = -246.83998471 Ry estimated scf accuracy < 0.00000437 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Sb2Te3.save init_run : 10.05s CPU 10.21s WALL ( 1 calls) electrons : 3769.14s CPU 3801.96s WALL ( 1 calls) Called by init_run: wfcinit : 9.56s CPU 9.67s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 3321.55s CPU 3349.02s WALL ( 101 calls) sum_band : 431.02s CPU 434.50s WALL ( 101 calls) v_of_rho : 1.44s CPU 1.41s WALL ( 101 calls) v_h : 0.16s CPU 0.14s WALL ( 101 calls) v_xc : 1.28s CPU 1.28s WALL ( 101 calls) newd : 13.39s CPU 13.41s WALL ( 101 calls) mix_rho : 1.05s CPU 1.06s WALL ( 101 calls) Called by c_bands: init_us_2 : 2.99s CPU 3.03s WALL ( 15022 calls) cegterg : 3267.10s CPU 3291.51s WALL ( 7474 calls) Called by sum_band: sum_band:bec : 82.73s CPU 82.74s WALL ( 7474 calls) addusdens : 5.60s CPU 5.63s WALL ( 101 calls) Called by *egterg: h_psi : 2083.71s CPU 2105.73s WALL ( 30575 calls) s_psi : 100.88s CPU 100.83s WALL ( 30575 calls) g_psi : 1.00s CPU 1.06s WALL ( 23027 calls) cdiaghg : 878.79s CPU 880.65s WALL ( 30427 calls) cegterg:over : 103.07s CPU 103.32s WALL ( 23027 calls) cegterg:upda : 43.33s CPU 43.55s WALL ( 23027 calls) cegterg:last : 19.30s CPU 19.58s WALL ( 8205 calls) cdiaghg:chol : 31.76s CPU 31.45s WALL ( 30427 calls) cdiaghg:inve : 22.36s CPU 22.91s WALL ( 30427 calls) cdiaghg:para : 85.33s CPU 85.39s WALL ( 60854 calls) Called by h_psi: h_psi:vloc : 1841.76s CPU 1862.71s WALL ( 30575 calls) h_psi:vnl : 240.64s CPU 241.69s WALL ( 30575 calls) add_vuspsi : 121.22s CPU 121.52s WALL ( 30575 calls) General routines calbec : 156.14s CPU 157.06s WALL ( 38049 calls) fft : 3.90s CPU 3.95s WALL ( 3133 calls) ffts : 0.47s CPU 0.41s WALL ( 808 calls) fftw : 2070.76s CPU 2093.83s WALL ( 7675152 calls) interpolate : 1.37s CPU 1.36s WALL ( 808 calls) davcio : 0.01s CPU 0.03s WALL ( 92 calls) Parallel routines fft_scatter : 1669.89s CPU 1688.76s WALL ( 7679093 calls) PWSCF : 1h 3m CPU 1h 3m WALL This run was terminated on: 10:35:29 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=