Program PWSCF v.5.4.0 starts on 21Mar2017 at 15: 7:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 49 13 2400 1880 266 Max 59 50 14 2404 1902 271 Sum 4215 3583 977 172935 136277 19311 bravais-lattice index = 14 lattice parameter (alat) = 15.8892 a.u. unit-cell volume = 3341.7690 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 211.0000 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)= 15.889228 celldm(2)= 1.000000 celldm(3)= 0.904829 celldm(4)= 0.280999 celldm(5)= 0.280999 celldm(6)= 0.105227 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.105227 0.994448 0.000000 ) a(3) = ( 0.254256 0.228772 0.837695 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.105815 -0.274621 ) b(2) = ( 0.000000 1.005583 -0.274621 ) b(3) = ( 0.000000 0.000000 1.193752 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Tl read from file: /users/gautes/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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ge 4.00 72.64000 Ge( 1.00) Tl 13.00 204.38330 Tl( 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 and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3979173), wk = 0.0740741 k( 3) = ( 0.0000000 0.3351943 -0.0915405), wk = 0.0740741 k( 4) = ( 0.0000000 0.3351943 0.3063769), wk = 0.0740741 k( 5) = ( 0.0000000 0.3351943 -0.4894578), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0352716 -0.0915405), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0352716 0.3063769), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0352716 -0.4894578), wk = 0.0740741 k( 9) = ( 0.3333333 0.2999227 -0.1830809), wk = 0.0740741 k( 10) = ( 0.3333333 0.2999227 0.2148364), wk = 0.0740741 k( 11) = ( 0.3333333 0.2999227 -0.5809983), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3704659 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3704659 0.3979173), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3704659 -0.3979173), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 172935 G-vectors FFT dimensions: ( 75, 75, 72) Smooth grid: 136277 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.41 Mb ( 480, 192) NL pseudopotentials 2.09 Mb ( 240, 572) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.02 Mb ( 2401) G-vector shells 0.02 Mb ( 2384) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.62 Mb ( 480, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 3.35 Mb ( 572, 2, 192) Arrays for rho mixing 0.69 Mb ( 5625, 8) Initial potential from superposition of free atoms starting charge 159.98248, renormalised to 160.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 11.4 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.97E-04, avg # of iterations = 2.0 total cpu time spent up to now is 49.4 secs total energy = -1122.84145940 Ry Harris-Foulkes estimate = -1123.64875680 Ry estimated scf accuracy < 1.09481287 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-04, avg # of iterations = 5.1 total cpu time spent up to now is 77.3 secs total energy = -1122.56566929 Ry Harris-Foulkes estimate = -1123.62097056 Ry estimated scf accuracy < 3.85387015 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-04, avg # of iterations = 5.0 negative rho (up, down): 8.872E-02 0.000E+00 total cpu time spent up to now is 112.5 secs total energy = -1002.83969508 Ry Harris-Foulkes estimate = -1198.28944939 Ry estimated scf accuracy < 191641.93563713 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-04, avg # of iterations = 10.0 negative rho (up, down): 1.380E-04 0.000E+00 total cpu time spent up to now is 154.0 secs total energy = -1122.93526420 Ry Harris-Foulkes estimate = -1123.11253712 Ry estimated scf accuracy < 6.71618611 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-04, avg # of iterations = 2.0 total cpu time spent up to now is 173.7 secs total energy = -1123.23418213 Ry Harris-Foulkes estimate = -1123.12298592 Ry estimated scf accuracy < 1.78580761 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-04, avg # of iterations = 2.0 total cpu time spent up to now is 192.3 secs total energy = -1123.25099725 Ry Harris-Foulkes estimate = -1123.30576682 Ry estimated scf accuracy < 5.00217728 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-04, avg # of iterations = 2.0 total cpu time spent up to now is 210.3 secs total energy = -1123.30722842 Ry Harris-Foulkes estimate = -1123.31196319 Ry estimated scf accuracy < 0.53499047 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-04, avg # of iterations = 2.0 total cpu time spent up to now is 229.7 secs total energy = -1123.28706160 Ry Harris-Foulkes estimate = -1123.33269932 Ry estimated scf accuracy < 2.56022748 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-04, avg # of iterations = 2.0 total cpu time spent up to now is 248.0 secs total energy = -1123.31061053 Ry Harris-Foulkes estimate = -1123.31255844 Ry estimated scf accuracy < 0.38209224 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 1.9 total cpu time spent up to now is 265.4 secs total energy = -1123.30673451 Ry Harris-Foulkes estimate = -1123.31576388 Ry estimated scf accuracy < 0.75566977 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 1.9 total cpu time spent up to now is 283.5 secs total energy = -1123.31115101 Ry Harris-Foulkes estimate = -1123.31171659 Ry estimated scf accuracy < 0.35433753 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-04, avg # of iterations = 1.0 total cpu time spent up to now is 300.3 secs total energy = -1123.15050697 Ry Harris-Foulkes estimate = -1123.31165028 Ry estimated scf accuracy < 0.34595883 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 5.0 negative rho (up, down): 7.406E-02 0.000E+00 total cpu time spent up to now is 339.4 secs total energy = -1017.04639944 Ry Harris-Foulkes estimate = -1168.72264896 Ry estimated scf accuracy < 164025.77554200 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 8.6 negative rho (up, down): 1.127E-04 0.000E+00 total cpu time spent up to now is 384.0 secs total energy = -1123.05258152 Ry Harris-Foulkes estimate = -1123.07459847 Ry estimated scf accuracy < 0.97274049 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 2.0 total cpu time spent up to now is 404.8 secs total energy = -1123.26314510 Ry Harris-Foulkes estimate = -1123.11704498 Ry estimated scf accuracy < 0.34184730 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-04, avg # of iterations = 1.0 total cpu time spent up to now is 424.1 secs total energy = -1123.30637571 Ry Harris-Foulkes estimate = -1123.26854695 Ry estimated scf accuracy < 0.28539449 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 1.0 total cpu time spent up to now is 440.9 secs total energy = -1123.31064737 Ry Harris-Foulkes estimate = -1123.30721070 Ry estimated scf accuracy < 0.29599193 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 1.0 total cpu time spent up to now is 457.6 secs total energy = -1123.31101137 Ry Harris-Foulkes estimate = -1123.31092037 Ry estimated scf accuracy < 0.30032122 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 1.0 total cpu time spent up to now is 474.8 secs total energy = -1123.31077303 Ry Harris-Foulkes estimate = -1123.31130056 Ry estimated scf accuracy < 0.30730404 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 1.0 total cpu time spent up to now is 491.7 secs total energy = -1123.30973780 Ry Harris-Foulkes estimate = -1123.31213915 Ry estimated scf accuracy < 0.39017094 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 1.0 total cpu time spent up to now is 508.7 secs total energy = -1123.31059087 Ry Harris-Foulkes estimate = -1123.31098595 Ry estimated scf accuracy < 0.27851224 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 2.0 total cpu time spent up to now is 526.8 secs total energy = -1123.15553465 Ry Harris-Foulkes estimate = -1123.31774604 Ry estimated scf accuracy < 0.96928773 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 5.0 negative rho (up, down): 8.669E-02 0.000E+00 total cpu time spent up to now is 565.8 secs total energy = -1013.93261752 Ry Harris-Foulkes estimate = -1202.96893971 Ry estimated scf accuracy < 174288.26802979 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 9.4 negative rho (up, down): 1.189E-04 0.000E+00 total cpu time spent up to now is 618.1 secs total energy = -1123.01003040 Ry Harris-Foulkes estimate = -1123.11572160 Ry estimated scf accuracy < 4.42524813 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 5.0 total cpu time spent up to now is 649.5 secs total energy = -1121.61912650 Ry Harris-Foulkes estimate = -1123.62662403 Ry estimated scf accuracy < 563.38620182 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 4.0 total cpu time spent up to now is 676.1 secs total energy = -1123.29404081 Ry Harris-Foulkes estimate = -1123.26404477 Ry estimated scf accuracy < 1.21530660 Ry iteration # 27 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 2.0 total cpu time spent up to now is 694.5 secs total energy = -1123.30862157 Ry Harris-Foulkes estimate = -1123.30624222 Ry estimated scf accuracy < 0.35013641 Ry iteration # 28 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 1.0 total cpu time spent up to now is 711.3 secs total energy = -1123.30993759 Ry Harris-Foulkes estimate = -1123.31052360 Ry estimated scf accuracy < 0.26898910 Ry iteration # 29 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 2.0 total cpu time spent up to now is 729.1 secs total energy = -1123.30687232 Ry Harris-Foulkes estimate = -1123.31404859 Ry estimated scf accuracy < 0.58646364 Ry iteration # 30 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 2.0 total cpu time spent up to now is 746.5 secs total energy = -1123.29500326 Ry Harris-Foulkes estimate = -1123.31604442 Ry estimated scf accuracy < 0.78459893 Ry iteration # 31 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 4.0 total cpu time spent up to now is 771.5 secs total energy = -1122.14863621 Ry Harris-Foulkes estimate = -1123.82681886 Ry estimated scf accuracy < 254.97723467 Ry iteration # 32 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 3.4 total cpu time spent up to now is 795.2 secs total energy = -1123.11665433 Ry Harris-Foulkes estimate = -1123.34708976 Ry estimated scf accuracy < 5.75275095 Ry iteration # 33 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 5.0 negative rho (up, down): 9.161E-02 0.000E+00 total cpu time spent up to now is 833.0 secs total energy = -1017.38929987 Ry Harris-Foulkes estimate = -1200.39196592 Ry estimated scf accuracy < 172188.53109477 Ry iteration # 34 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 11.0 negative rho (up, down): 1.640E-04 0.000E+00 total cpu time spent up to now is 885.4 secs total energy = -1122.93925488 Ry Harris-Foulkes estimate = -1123.16880598 Ry estimated scf accuracy < 13.92875609 Ry iteration # 35 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 5.0 total cpu time spent up to now is 916.0 secs total energy = -1121.12276293 Ry Harris-Foulkes estimate = -1123.60578522 Ry estimated scf accuracy < 1016.07398149 Ry iteration # 36 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 4.0 total cpu time spent up to now is 942.7 secs total energy = -1123.19049301 Ry Harris-Foulkes estimate = -1123.33113100 Ry estimated scf accuracy < 12.52820364 Ry iteration # 37 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 3.3 total cpu time spent up to now is 965.3 secs total energy = -1122.85292020 Ry Harris-Foulkes estimate = -1123.53303971 Ry estimated scf accuracy < 53.95632461 Ry iteration # 38 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 5.0 negative rho (up, down): 1.974E-02 0.000E+00 total cpu time spent up to now is 1002.3 secs total energy = -1067.80542783 Ry Harris-Foulkes estimate = -1161.27723292 Ry estimated scf accuracy < 81374.97799873 Ry iteration # 39 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 5.3 negative rho (up, down): 1.522E-01 0.000E+00 total cpu time spent up to now is 1039.1 secs total energy = -1037.20486627 Ry Harris-Foulkes estimate = -1183.43277953 Ry estimated scf accuracy < 134176.54619027 Ry iteration # 40 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 5.0 negative rho (up, down): 1.772E-01 0.000E+00 total cpu time spent up to now is 1077.5 secs total energy = -971.01340860 Ry Harris-Foulkes estimate = -1612.56176203 Ry estimated scf accuracy < 233568.96202464 Ry iteration # 41 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 10.0 negative rho (up, down): 1.991E-01 0.000E+00 total cpu time spent up to now is 1119.7 secs total energy = -1086.99258260 Ry Harris-Foulkes estimate = -1151.49491945 Ry estimated scf accuracy < 51508.75557675 Ry iteration # 42 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 6.0 negative rho (up, down): 1.700E-01 0.000E+00 total cpu time spent up to now is 1155.4 secs total energy = -971.91394215 Ry Harris-Foulkes estimate = -1613.68064170 Ry estimated scf accuracy < 231287.62864143 Ry iteration # 43 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 5.9 negative rho (up, down): 2.880E-01 0.000E+00 total cpu time spent up to now is 1195.1 secs total energy = -994.36174396 Ry Harris-Foulkes estimate = -1302.40455099 Ry estimated scf accuracy < 202359.33851128 Ry iteration # 44 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 5.0 negative rho (up, down): 1.891E-01 0.000E+00 total cpu time spent up to now is 1231.9 secs total energy = -976.76369626 Ry Harris-Foulkes estimate = -1516.81511611 Ry estimated scf accuracy < 223556.75169165 Ry iteration # 45 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 10.9 negative rho (up, down): 3.929E+00 0.000E+00 total cpu time spent up to now is 1287.7 secs total energy = -1021.66739922 Ry Harris-Foulkes estimate = -1247.03864734 Ry estimated scf accuracy < 136363.93700137 Ry iteration # 46 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 6.0 negative rho (up, down): 1.991E+02 0.000E+00 total cpu time spent up to now is 1327.4 secs total energy = 11003.95416416 Ry Harris-Foulkes estimate = -3263.46502017 Ry estimated scf accuracy < 240615.62413042 Ry iteration # 47 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 22.0 negative rho (up, down): 1.052E+02 0.000E+00 total cpu time spent up to now is 1458.8 secs total energy = -8418.50094860 Ry Harris-Foulkes estimate = -76765.37326034 Ry estimated scf accuracy < 330233.34553529 Ry iteration # 48 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 35.6 negative rho (up, down): 3.587E+01 0.000E+00 total cpu time spent up to now is 1648.7 secs total energy = -7337.94449878 Ry Harris-Foulkes estimate = -42142.46714389 Ry estimated scf accuracy < 292265.11351815 Ry iteration # 49 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.68E-04, avg # of iterations = 17.9 negative rho (up, down): 7.806E+01 0.000E+00 total cpu time spent up to now is 1723.4 secs total energy = -6309.64246793 Ry Harris-Foulkes estimate = -16926.57929792 Ry estimated scf accuracy < 262173.00165076 Ry iteration # 50 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.68E-04, avg # of iterations = 39.5 negative rho (up, down): 1.402E+02 0.000E+00 total cpu time spent up to now is 1927.3 secs total energy = 195.63145152 Ry Harris-Foulkes estimate = -32227.36695395 Ry estimated scf accuracy < 281409.93339905 Ry iteration # 51 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 33.3 negative rho (up, down): 1.041E+02 0.000E+00 total cpu time spent up to now is 2123.0 secs total energy = -5419.04866060 Ry Harris-Foulkes estimate = -55082.20769818 Ry estimated scf accuracy < 305883.82696881 Ry iteration # 52 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 1.68E-04, avg # of iterations = 20.1 negative rho (up, down): 1.071E+02 0.000E+00 total cpu time spent up to now is 2224.3 secs total energy = -3611.25558012 Ry Harris-Foulkes estimate = -41895.47628334 Ry estimated scf accuracy < 292585.53780516 Ry iteration # 53 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 16.6 negative rho (up, down): 1.399E+02 0.000E+00 total cpu time spent up to now is 2318.8 secs total energy = 1582.32371772 Ry Harris-Foulkes estimate = -43114.81094012 Ry estimated scf accuracy < 293662.17332301 Ry iteration # 54 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.68E-04, avg # of iterations = 25.2 negative rho (up, down): 1.794E+02 0.000E+00 total cpu time spent up to now is 2463.5 secs total energy = 7022.22909758 Ry Harris-Foulkes estimate = -55272.82303738 Ry estimated scf accuracy < 307482.68971507 Ry iteration # 55 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.68E-04, avg # of iterations = 38.1 negative rho (up, down): 2.210E+02 0.000E+00 total cpu time spent up to now is 2703.4 secs total energy = 10468.46528881 Ry Harris-Foulkes estimate = -70554.64614436 Ry estimated scf accuracy < 323071.61914223 Ry iteration # 56 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 1.68E-04, avg # of iterations = 20.0 negative rho (up, down): 2.723E+01 0.000E+00 total cpu time spent up to now is 2820.9 secs total energy = -3903.78338834 Ry Harris-Foulkes estimate = -86215.16991522 Ry estimated scf accuracy < 340585.58498758 Ry iteration # 57 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.68E-04, avg # of iterations = 18.6 negative rho (up, down): 7.524E+01 0.000E+00 total cpu time spent up to now is 2918.2 secs total energy = -4852.76993489 Ry Harris-Foulkes estimate = -15178.26908207 Ry estimated scf accuracy < 259229.13252908 Ry iteration # 58 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 33.9 negative rho (up, down): 8.189E+01 0.000E+00 total cpu time spent up to now is 3124.1 secs total energy = 2356.29437644 Ry Harris-Foulkes estimate = -32563.71970601 Ry estimated scf accuracy < 280544.54621615 Ry iteration # 59 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 14.1 negative rho (up, down): 1.420E+02 0.000E+00 total cpu time spent up to now is 3214.8 secs total energy = 7770.66728832 Ry Harris-Foulkes estimate = -35376.71472772 Ry estimated scf accuracy < 283478.61178691 Ry iteration # 60 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.68E-04, avg # of iterations = 39.6 negative rho (up, down): 8.329E+01 0.000E+00 total cpu time spent up to now is 3440.6 secs total energy = -332.11264742 Ry Harris-Foulkes estimate = -57161.30417630 Ry estimated scf accuracy < 308572.86992696 Ry iteration # 61 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.68E-04, avg # of iterations = 22.3 negative rho (up, down): 7.935E+01 0.000E+00 total cpu time spent up to now is 3586.8 secs total energy = 2712.12695619 Ry Harris-Foulkes estimate = -35770.65447795 Ry estimated scf accuracy < 284440.21487846 Ry iteration # 62 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 15.2 negative rho (up, down): 1.330E+02 0.000E+00 total cpu time spent up to now is 3677.3 secs total energy = 7682.61740578 Ry Harris-Foulkes estimate = -34159.39373437 Ry estimated scf accuracy < 282808.76390221 Ry iteration # 63 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 22.2 negative rho (up, down): 9.583E+01 0.000E+00 total cpu time spent up to now is 3793.2 secs total energy = 2937.94300419 Ry Harris-Foulkes estimate = -53513.57942207 Ry estimated scf accuracy < 305337.38626454 Ry iteration # 64 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 22.0 negative rho (up, down): 5.409E+01 0.000E+00 total cpu time spent up to now is 3931.7 secs total energy = 2732.37573122 Ry Harris-Foulkes estimate = -39821.59579989 Ry estimated scf accuracy < 289815.83745366 Ry iteration # 65 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.68E-04, avg # of iterations = 19.9 negative rho (up, down): 3.336E+01 0.000E+00 total cpu time spent up to now is 4013.8 secs total energy = -79.74298940 Ry Harris-Foulkes estimate = -24521.25996187 Ry estimated scf accuracy < 271836.46254115 Ry iteration # 66 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 13.6 negative rho (up, down): 3.552E+01 0.000E+00 total cpu time spent up to now is 4105.8 secs total energy = -1505.17696842 Ry Harris-Foulkes estimate = -16356.99406140 Ry estimated scf accuracy < 261866.09604205 Ry iteration # 67 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.68E-04, avg # of iterations = 19.9 negative rho (up, down): 1.087E+02 0.000E+00 total cpu time spent up to now is 4210.2 secs total energy = 3186.59514265 Ry Harris-Foulkes estimate = -17383.21098255 Ry estimated scf accuracy < 263013.86405497 Ry iteration # 68 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 22.9 negative rho (up, down): 1.251E+02 0.000E+00 total cpu time spent up to now is 4373.1 secs total energy = 4010.68453695 Ry Harris-Foulkes estimate = -43822.10534168 Ry estimated scf accuracy < 294801.58743002 Ry iteration # 69 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 1.68E-04, avg # of iterations = 20.2 negative rho (up, down): 5.733E+01 0.000E+00 total cpu time spent up to now is 4480.3 secs total energy = -1779.80321663 Ry Harris-Foulkes estimate = -49911.83721153 Ry estimated scf accuracy < 301373.48673974 Ry iteration # 70 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 32.6 negative rho (up, down): 1.047E+02 0.000E+00 total cpu time spent up to now is 4658.0 secs total energy = 1808.32454206 Ry Harris-Foulkes estimate = -25666.41152115 Ry estimated scf accuracy < 273063.91958837 Ry iteration # 71 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 34.5 negative rho (up, down): 1.153E+02 0.000E+00 total cpu time spent up to now is 4854.5 secs total energy = 2655.18610627 Ry Harris-Foulkes estimate = -42582.44834113 Ry estimated scf accuracy < 293060.25083201 Ry iteration # 72 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 15.6 negative rho (up, down): 5.468E+01 0.000E+00 total cpu time spent up to now is 4946.0 secs total energy = -466.70058024 Ry Harris-Foulkes estimate = -46475.01564696 Ry estimated scf accuracy < 297497.92951373 Ry iteration # 73 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 15.7 negative rho (up, down): 1.211E+02 0.000E+00 total cpu time spent up to now is 5035.8 secs total energy = 3691.73556658 Ry Harris-Foulkes estimate = -24803.10387355 Ry estimated scf accuracy < 272128.40491493 Ry iteration # 74 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 22.0 negative rho (up, down): 1.038E+02 0.000E+00 total cpu time spent up to now is 5187.0 secs total energy = 234.60135402 Ry Harris-Foulkes estimate = -48251.70526603 Ry estimated scf accuracy < 299829.40022822 Ry iteration # 75 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.68E-04, avg # of iterations = 21.0 negative rho (up, down): 8.930E+01 0.000E+00 total cpu time spent up to now is 5299.8 secs total energy = 1468.13481905 Ry Harris-Foulkes estimate = -42199.97510271 Ry estimated scf accuracy < 292598.51094197 Ry iteration # 76 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.68E-04, avg # of iterations = 20.6 negative rho (up, down): 1.297E+02 0.000E+00 total cpu time spent up to now is 5440.7 secs total energy = 4471.39477415 Ry Harris-Foulkes estimate = -37273.41862503 Ry estimated scf accuracy < 286750.58080140 Ry iteration # 77 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 35.4 negative rho (up, down): 9.869E+01 0.000E+00 total cpu time spent up to now is 5649.3 secs total energy = 2133.60791181 Ry Harris-Foulkes estimate = -51752.07533613 Ry estimated scf accuracy < 303256.60920002 Ry iteration # 78 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 22.0 negative rho (up, down): 5.641E+01 0.000E+00 total cpu time spent up to now is 5808.2 secs total energy = 103.17679470 Ry Harris-Foulkes estimate = -40633.75967445 Ry estimated scf accuracy < 290656.39031155 Ry iteration # 79 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 14.9 negative rho (up, down): 9.087E+01 0.000E+00 total cpu time spent up to now is 5909.1 secs total energy = 2377.45628577 Ry Harris-Foulkes estimate = -25518.42723187 Ry estimated scf accuracy < 272998.27364497 Ry iteration # 80 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 32.0 negative rho (up, down): 7.236E+01 0.000E+00 total cpu time spent up to now is 6114.8 secs total energy = 1957.42274441 Ry Harris-Foulkes estimate = -37864.29802964 Ry estimated scf accuracy < 287488.07721800 Ry iteration # 81 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 22.0 negative rho (up, down): 9.005E+01 0.000E+00 total cpu time spent up to now is 6256.6 secs total energy = 2700.16911799 Ry Harris-Foulkes estimate = -31301.13993461 Ry estimated scf accuracy < 279930.93736971 Ry iteration # 82 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.68E-04, avg # of iterations = 16.6 negative rho (up, down): 1.174E+02 0.000E+00 total cpu time spent up to now is 6332.8 secs total energy = 2680.76523465 Ry Harris-Foulkes estimate = -37301.80947991 Ry estimated scf accuracy < 286952.98465941 Ry iteration # 83 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 15.0 negative rho (up, down): 7.542E+01 0.000E+00 total cpu time spent up to now is 6425.8 secs total energy = 785.09426480 Ry Harris-Foulkes estimate = -47290.55956986 Ry estimated scf accuracy < 298355.80932544 Ry iteration # 84 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.68E-04, avg # of iterations = 19.9 negative rho (up, down): 9.564E+01 0.000E+00 total cpu time spent up to now is 6541.3 secs total energy = 1875.38554189 Ry Harris-Foulkes estimate = -32279.77776582 Ry estimated scf accuracy < 281068.15837284 Ry iteration # 85 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 16.6 negative rho (up, down): 8.887E+01 0.000E+00 total cpu time spent up to now is 6624.9 secs total energy = 1422.22026332 Ry Harris-Foulkes estimate = -39273.23754297 Ry estimated scf accuracy < 289203.29324410 Ry iteration # 86 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 22.0 negative rho (up, down): 7.520E+01 0.000E+00 total cpu time spent up to now is 6754.5 secs total energy = 1587.94753152 Ry Harris-Foulkes estimate = -37020.75068543 Ry estimated scf accuracy < 286655.76494871 Ry iteration # 87 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.68E-04, avg # of iterations = 20.2 negative rho (up, down): 7.401E+01 0.000E+00 total cpu time spent up to now is 6887.3 secs total energy = 771.90429992 Ry Harris-Foulkes estimate = -31987.23282686 Ry estimated scf accuracy < 280841.38386599 Ry iteration # 88 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged ethr = 1.68E-04, avg # of iterations = 20.1 negative rho (up, down): 1.022E+02 0.000E+00 total cpu time spent up to now is 7018.8 secs total energy = 2520.18711363 Ry Harris-Foulkes estimate = -31533.90441501 Ry estimated scf accuracy < 280339.29495811 Ry iteration # 89 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 12.2 negative rho (up, down): 9.589E+01 0.000E+00 total cpu time spent up to now is 7105.2 secs total energy = 2155.32736044 Ry Harris-Foulkes estimate = -41773.54993646 Ry estimated scf accuracy < 292158.73629209 Ry iteration # 90 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.68E-04, avg # of iterations = 40.0 negative rho (up, down): 1.086E+02 0.000E+00 total cpu time spent up to now is 7315.8 secs total energy = 2752.30904267 Ry Harris-Foulkes estimate = -39515.28763593 Ry estimated scf accuracy < 289504.28953471 Ry iteration # 91 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.68E-04, avg # of iterations = 20.0 negative rho (up, down): 7.910E+01 0.000E+00 total cpu time spent up to now is 7450.5 secs total energy = 1116.21366672 Ry Harris-Foulkes estimate = -44083.09005862 Ry estimated scf accuracy < 294774.97947805 Ry iteration # 92 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 17.9 negative rho (up, down): 8.037E+01 0.000E+00 total cpu time spent up to now is 7538.6 secs total energy = 1561.73501038 Ry Harris-Foulkes estimate = -33603.23041976 Ry estimated scf accuracy < 282592.16227946 Ry iteration # 93 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 8.0 negative rho (up, down): 9.213E+01 0.000E+00 total cpu time spent up to now is 7603.8 secs total energy = 1686.67915610 Ry Harris-Foulkes estimate = -34011.09755481 Ry estimated scf accuracy < 283123.39641503 Ry iteration # 94 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.68E-04, avg # of iterations = 20.6 negative rho (up, down): 8.244E+01 0.000E+00 total cpu time spent up to now is 7725.0 secs total energy = 1298.61557858 Ry Harris-Foulkes estimate = -38215.41144403 Ry estimated scf accuracy < 287982.87962382 Ry iteration # 95 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 17.4 negative rho (up, down): 1.004E+02 0.000E+00 total cpu time spent up to now is 7814.1 secs total energy = 2211.48561681 Ry Harris-Foulkes estimate = -34629.06804657 Ry estimated scf accuracy < 283859.11873180 Ry iteration # 96 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.68E-04, avg # of iterations = 19.9 negative rho (up, down): 9.880E+01 0.000E+00 total cpu time spent up to now is 7932.5 secs total energy = 1768.48010662 Ry Harris-Foulkes estimate = -41052.28596576 Ry estimated scf accuracy < 291366.51638650 Ry iteration # 97 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 22.0 negative rho (up, down): 9.908E+01 0.000E+00 total cpu time spent up to now is 8089.5 secs total energy = 2314.81254461 Ry Harris-Foulkes estimate = -40468.06106752 Ry estimated scf accuracy < 290605.76396321 Ry iteration # 98 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 26.6 negative rho (up, down): 8.930E+01 0.000E+00 total cpu time spent up to now is 8256.3 secs total energy = 1899.18961567 Ry Harris-Foulkes estimate = -40666.64329971 Ry estimated scf accuracy < 290770.34164630 Ry iteration # 99 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 16.4 negative rho (up, down): 8.778E+01 0.000E+00 total cpu time spent up to now is 8358.8 secs total energy = 1676.79687521 Ry Harris-Foulkes estimate = -37237.50778721 Ry estimated scf accuracy < 286834.96453579 Ry iteration #100 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 33.5 negative rho (up, down): 8.058E+01 0.000E+00 total cpu time spent up to now is 8543.3 secs total energy = 1364.62617110 Ry Harris-Foulkes estimate = -36675.79708618 Ry estimated scf accuracy < 286205.10103289 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Tl4GeS4.save init_run : 12.92s CPU 8.56s WALL ( 1 calls) electrons : 9476.42s CPU 8532.05s WALL ( 1 calls) Called by init_run: wfcinit : 11.00s CPU 7.27s WALL ( 1 calls) potinit : 0.25s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 8779.99s CPU 8160.08s WALL ( 101 calls) sum_band : 612.89s CPU 323.49s WALL ( 101 calls) v_of_rho : 2.30s CPU 1.25s WALL ( 101 calls) v_h : 0.54s CPU 0.29s WALL ( 101 calls) v_xc : 1.77s CPU 0.97s WALL ( 101 calls) newd : 75.16s CPU 42.75s WALL ( 101 calls) mix_rho : 2.38s CPU 1.20s WALL ( 101 calls) Called by c_bands: init_us_2 : 7.18s CPU 3.80s WALL ( 2842 calls) cegterg : 8665.69s CPU 8068.49s WALL ( 1772 calls) Called by sum_band: sum_band:bec : 96.80s CPU 49.10s WALL ( 1414 calls) addusdens : 16.87s CPU 10.62s WALL ( 101 calls) Called by *egterg: h_psi : 4472.24s CPU 3868.27s WALL ( 21591 calls) s_psi : 496.94s CPU 495.23s WALL ( 21591 calls) g_psi : 6.47s CPU 6.66s WALL ( 19805 calls) cdiaghg : 2513.21s CPU 2525.42s WALL ( 21563 calls) cegterg:over : 483.98s CPU 483.02s WALL ( 19805 calls) cegterg:upda : 320.98s CPU 323.26s WALL ( 19805 calls) cegterg:last : 238.94s CPU 240.09s WALL ( 4832 calls) cdiaghg:chol : 104.31s CPU 106.07s WALL ( 21563 calls) cdiaghg:inve : 88.18s CPU 89.37s WALL ( 21563 calls) cdiaghg:para : 194.42s CPU 198.49s WALL ( 43126 calls) Called by h_psi: h_psi:vloc : 3612.80s CPU 3029.47s WALL ( 21591 calls) h_psi:vnl : 847.90s CPU 828.23s WALL ( 21591 calls) add_vuspsi : 420.29s CPU 416.02s WALL ( 21591 calls) General routines calbec : 540.21s CPU 469.54s WALL ( 23005 calls) fft : 8.86s CPU 4.80s WALL ( 3133 calls) ffts : 1.50s CPU 0.75s WALL ( 808 calls) fftw : 3884.78s CPU 3140.76s WALL (10473312 calls) interpolate : 2.96s CPU 1.57s WALL ( 808 calls) davcio : 0.08s CPU 0.25s WALL ( 32 calls) Parallel routines fft_scatter : 2567.62s CPU 2347.44s WALL (10477253 calls) PWSCF : 2h38m CPU 2h22m WALL This run was terminated on: 17:29:34 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=