Program PWSCF v.5.4.0 starts on 28Mar2017 at 16:38: 5 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 2378 1864 263 Max 59 50 14 2383 1890 270 Sum 4215 3591 977 171379 135069 19165 bravais-lattice index = 14 lattice parameter (alat) = 15.8968 a.u. unit-cell volume = 3312.0478 (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)= 15.896752 celldm(2)= 1.000000 celldm(3)= 0.899527 celldm(4)= 0.288327 celldm(5)= 0.288327 celldm(6)= 0.107186 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.107186 0.994239 0.000000 ) a(3) = ( 0.259357 0.232900 0.829241 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.107808 -0.282486 ) b(2) = ( 0.000000 1.005794 -0.282486 ) b(3) = ( 0.000000 0.000000 1.205922 ) 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 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 PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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) Tl 13.00 204.38330 Tl( 1.00) Si 4.00 28.08550 Si( 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 0.4019741), wk = 0.0740741 k( 3) = ( 0.0000000 0.3352648 -0.0941621), wk = 0.0740741 k( 4) = ( 0.0000000 0.3352648 0.3078121), wk = 0.0740741 k( 5) = ( 0.0000000 0.3352648 -0.4961362), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0359358 -0.0941621), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0359358 0.3078121), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0359358 -0.4961362), wk = 0.0740741 k( 9) = ( 0.3333333 0.2993290 -0.1883242), wk = 0.0740741 k( 10) = ( 0.3333333 0.2993290 0.2136500), wk = 0.0740741 k( 11) = ( 0.3333333 0.2993290 -0.5902983), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3712007 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3712007 0.4019741), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3712007 -0.4019741), 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: 171379 G-vectors FFT dimensions: ( 75, 75, 72) Smooth grid: 135069 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.40 Mb ( 478, 192) NL pseudopotentials 2.23 Mb ( 239, 612) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.02 Mb ( 2381) G-vector shells 0.02 Mb ( 2381) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.60 Mb ( 478, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 3.59 Mb ( 612, 2, 192) Arrays for rho mixing 0.69 Mb ( 5625, 8) Initial potential from superposition of free atoms starting charge 159.98278, renormalised to 160.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 14.1 secs per-process dynamical memory: 10.9 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 = 7.43E-04, avg # of iterations = 1.2 total cpu time spent up to now is 56.0 secs total energy = -1122.22114177 Ry Harris-Foulkes estimate = -1123.11352588 Ry estimated scf accuracy < 1.20209388 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-04, avg # of iterations = 5.3 total cpu time spent up to now is 89.1 secs total energy = -1121.68936561 Ry Harris-Foulkes estimate = -1123.15529544 Ry estimated scf accuracy < 6.73212241 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-04, avg # of iterations = 5.0 negative rho (up, down): 7.463E-02 0.000E+00 total cpu time spent up to now is 129.0 secs total energy = -1017.15633101 Ry Harris-Foulkes estimate = -1204.69033366 Ry estimated scf accuracy < 158435.29572568 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-04, avg # of iterations = 8.1 negative rho (up, down): 9.523E-05 0.000E+00 total cpu time spent up to now is 173.3 secs total energy = -1120.78837874 Ry Harris-Foulkes estimate = -1123.11619330 Ry estimated scf accuracy < 466.53885207 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-04, avg # of iterations = 3.1 total cpu time spent up to now is 202.6 secs total energy = -1122.62313657 Ry Harris-Foulkes estimate = -1122.61333445 Ry estimated scf accuracy < 2.87093373 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-04, avg # of iterations = 2.7 total cpu time spent up to now is 225.6 secs total energy = -1122.56227730 Ry Harris-Foulkes estimate = -1122.84934771 Ry estimated scf accuracy < 19.05101992 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-04, avg # of iterations = 2.3 total cpu time spent up to now is 248.6 secs total energy = -1122.59825666 Ry Harris-Foulkes estimate = -1122.86125705 Ry estimated scf accuracy < 16.65905666 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-04, avg # of iterations = 2.0 total cpu time spent up to now is 269.3 secs total energy = -1122.73746758 Ry Harris-Foulkes estimate = -1122.75029150 Ry estimated scf accuracy < 0.79278076 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-04, avg # of iterations = 2.0 total cpu time spent up to now is 290.3 secs total energy = -1122.63248129 Ry Harris-Foulkes estimate = -1122.83468682 Ry estimated scf accuracy < 14.21888325 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-04, avg # of iterations = 2.0 total cpu time spent up to now is 311.7 secs total energy = -1122.74277184 Ry Harris-Foulkes estimate = -1122.74697775 Ry estimated scf accuracy < 0.67399501 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-04, avg # of iterations = 1.9 total cpu time spent up to now is 330.8 secs total energy = -1122.73932545 Ry Harris-Foulkes estimate = -1122.75229399 Ry estimated scf accuracy < 1.21935441 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-04, avg # of iterations = 1.2 total cpu time spent up to now is 349.3 secs total energy = -1122.52886897 Ry Harris-Foulkes estimate = -1122.74616146 Ry estimated scf accuracy < 0.57225052 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 5.0 negative rho (up, down): 5.239E-02 0.000E+00 total cpu time spent up to now is 391.5 secs total energy = -1055.99950947 Ry Harris-Foulkes estimate = -1190.22867384 Ry estimated scf accuracy < 102146.54469208 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 5.9 negative rho (up, down): 9.250E-03 0.000E+00 total cpu time spent up to now is 431.2 secs total energy = -1094.04931429 Ry Harris-Foulkes estimate = -1135.50865401 Ry estimated scf accuracy < 44561.84634957 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 10.0 total cpu time spent up to now is 470.8 secs total energy = -1122.36016716 Ry Harris-Foulkes estimate = -1122.69309169 Ry estimated scf accuracy < 35.12202763 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 3.0 total cpu time spent up to now is 497.3 secs total energy = -1122.62269982 Ry Harris-Foulkes estimate = -1122.73076622 Ry estimated scf accuracy < 12.08343331 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 2.0 total cpu time spent up to now is 521.2 secs total energy = -1122.74162589 Ry Harris-Foulkes estimate = -1122.72969669 Ry estimated scf accuracy < 0.60198829 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 1.0 total cpu time spent up to now is 540.2 secs total energy = -1122.74082227 Ry Harris-Foulkes estimate = -1122.74555960 Ry estimated scf accuracy < 0.65931496 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 2.6 total cpu time spent up to now is 562.8 secs total energy = -1122.62061274 Ry Harris-Foulkes estimate = -1122.83453970 Ry estimated scf accuracy < 15.48259494 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 2.2 total cpu time spent up to now is 585.0 secs total energy = -1122.70736967 Ry Harris-Foulkes estimate = -1122.78014900 Ry estimated scf accuracy < 4.34308357 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 2.0 total cpu time spent up to now is 606.0 secs total energy = -1122.74172957 Ry Harris-Foulkes estimate = -1122.74565496 Ry estimated scf accuracy < 0.51380646 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 2.0 total cpu time spent up to now is 626.9 secs total energy = -1122.43652324 Ry Harris-Foulkes estimate = -1122.81023395 Ry estimated scf accuracy < 8.98498534 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 4.0 negative rho (up, down): 6.343E-02 0.000E+00 total cpu time spent up to now is 660.4 secs total energy = -1052.27773399 Ry Harris-Foulkes estimate = -1241.20286095 Ry estimated scf accuracy < 111713.02845140 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 8.7 negative rho (up, down): 1.256E-02 0.000E+00 total cpu time spent up to now is 711.7 secs total energy = -1091.21668540 Ry Harris-Foulkes estimate = -1150.81115963 Ry estimated scf accuracy < 51286.48584105 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 11.6 negative rho (up, down): 1.518E-07 0.000E+00 total cpu time spent up to now is 756.6 secs total energy = -1122.20756816 Ry Harris-Foulkes estimate = -1122.72291653 Ry estimated scf accuracy < 70.65609534 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 3.0 total cpu time spent up to now is 782.5 secs total energy = -1122.66281285 Ry Harris-Foulkes estimate = -1122.68864350 Ry estimated scf accuracy < 6.19061481 Ry iteration # 27 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 3.0 total cpu time spent up to now is 808.0 secs total energy = -1122.36661373 Ry Harris-Foulkes estimate = -1122.98955121 Ry estimated scf accuracy < 44.25147333 Ry iteration # 28 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 4.0 total cpu time spent up to now is 836.7 secs total energy = -1121.22489737 Ry Harris-Foulkes estimate = -1123.31887851 Ry estimated scf accuracy < 404.61911216 Ry iteration # 29 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 3.3 total cpu time spent up to now is 863.5 secs total energy = -1122.66310013 Ry Harris-Foulkes estimate = -1122.79053952 Ry estimated scf accuracy < 9.15770187 Ry iteration # 30 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 2.0 negative rho (up, down): 4.305E-02 0.000E+00 total cpu time spent up to now is 885.5 secs total energy = -1121.95204001 Ry Harris-Foulkes estimate = -1122.78790851 Ry estimated scf accuracy < 5.41214017 Ry iteration # 31 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 5.0 negative rho (up, down): 1.436E-01 0.000E+00 total cpu time spent up to now is 926.2 secs total energy = -991.32109931 Ry Harris-Foulkes estimate = -1430.17133556 Ry estimated scf accuracy < 202193.28950455 Ry iteration # 32 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 7.1 negative rho (up, down): 1.017E-01 0.000E+00 total cpu time spent up to now is 972.7 secs total energy = -1023.35096151 Ry Harris-Foulkes estimate = -1301.05409320 Ry estimated scf accuracy < 156458.52020392 Ry iteration # 33 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 5.0 negative rho (up, down): 1.036E-01 0.000E+00 total cpu time spent up to now is 1013.1 secs total energy = -1019.57171345 Ry Harris-Foulkes estimate = -1316.98496278 Ry estimated scf accuracy < 160041.00093056 Ry iteration # 34 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 8.2 negative rho (up, down): 6.294E-03 0.000E+00 total cpu time spent up to now is 1070.4 secs total energy = -1096.56029169 Ry Harris-Foulkes estimate = -1141.26937526 Ry estimated scf accuracy < 35677.18040537 Ry iteration # 35 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 7.6 negative rho (up, down): 5.357E-02 0.000E+00 total cpu time spent up to now is 1120.8 secs total energy = -1104.37189779 Ry Harris-Foulkes estimate = -1152.78017874 Ry estimated scf accuracy < 27997.15185620 Ry iteration # 36 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 5.0 negative rho (up, down): 1.637E-01 0.000E+00 total cpu time spent up to now is 1164.2 secs total energy = -981.62647690 Ry Harris-Foulkes estimate = -1432.35557850 Ry estimated scf accuracy < 218948.34977974 Ry iteration # 37 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 6.6 negative rho (up, down): 1.271E-01 0.000E+00 total cpu time spent up to now is 1214.8 secs total energy = -1020.51055970 Ry Harris-Foulkes estimate = -1224.59555035 Ry estimated scf accuracy < 155037.44781907 Ry iteration # 38 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 8.5 negative rho (up, down): 2.312E-01 0.000E+00 total cpu time spent up to now is 1265.8 secs total energy = -1076.80438260 Ry Harris-Foulkes estimate = -1157.59605116 Ry estimated scf accuracy < 70439.34420530 Ry iteration # 39 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 5.0 negative rho (up, down): 1.660E+02 0.000E+00 total cpu time spent up to now is 1308.5 secs total energy = 7351.46259472 Ry Harris-Foulkes estimate = -1596.28802215 Ry estimated scf accuracy < 224138.67184836 Ry iteration # 40 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 16.0 negative rho (up, down): 5.802E+01 0.000E+00 total cpu time spent up to now is 1411.5 secs total energy = -7775.72614491 Ry Harris-Foulkes estimate = -63544.86987663 Ry estimated scf accuracy < 316801.68323961 Ry iteration # 41 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 14.3 negative rho (up, down): 5.639E+01 0.000E+00 total cpu time spent up to now is 1501.3 secs total energy = -3299.84019241 Ry Harris-Foulkes estimate = -24543.12058788 Ry estimated scf accuracy < 271868.13549778 Ry iteration # 42 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 8.3 negative rho (up, down): 7.464E+01 0.000E+00 total cpu time spent up to now is 1566.9 secs total energy = -3156.83818249 Ry Harris-Foulkes estimate = -24000.77276569 Ry estimated scf accuracy < 271295.96047101 Ry iteration # 43 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 32.0 negative rho (up, down): 7.603E+01 0.000E+00 total cpu time spent up to now is 1728.3 secs total energy = -1753.06944253 Ry Harris-Foulkes estimate = -30608.70110447 Ry estimated scf accuracy < 279443.77677681 Ry iteration # 44 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 14.3 negative rho (up, down): 1.209E+02 0.000E+00 total cpu time spent up to now is 1804.0 secs total energy = 1956.48704202 Ry Harris-Foulkes estimate = -31068.26900067 Ry estimated scf accuracy < 279339.53923237 Ry iteration # 45 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 22.2 negative rho (up, down): 1.195E+02 0.000E+00 total cpu time spent up to now is 1951.5 secs total energy = -3047.22405987 Ry Harris-Foulkes estimate = -48278.39107852 Ry estimated scf accuracy < 298397.35040094 Ry iteration # 46 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 22.4 negative rho (up, down): 9.321E+01 0.000E+00 total cpu time spent up to now is 2097.3 secs total energy = -2843.72887528 Ry Harris-Foulkes estimate = -47094.02309472 Ry estimated scf accuracy < 297993.23410812 Ry iteration # 47 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.21E-04, avg # of iterations = 16.8 negative rho (up, down): 1.685E+02 0.000E+00 total cpu time spent up to now is 2180.9 secs total energy = 7085.52457562 Ry Harris-Foulkes estimate = -37970.95969847 Ry estimated scf accuracy < 287199.16141968 Ry iteration # 48 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 15.8 negative rho (up, down): 1.833E+02 0.000E+00 total cpu time spent up to now is 2276.5 secs total energy = 8288.34895008 Ry Harris-Foulkes estimate = -66516.30506476 Ry estimated scf accuracy < 318777.34983981 Ry iteration # 49 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 34.4 negative rho (up, down): 4.571E+01 0.000E+00 total cpu time spent up to now is 2461.0 secs total energy = -2598.54423161 Ry Harris-Foulkes estimate = -71957.29807504 Ry estimated scf accuracy < 325198.36526550 Ry iteration # 50 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 15.1 negative rho (up, down): 6.796E+01 0.000E+00 total cpu time spent up to now is 2551.9 secs total energy = 1224.45482288 Ry Harris-Foulkes estimate = -21708.69587549 Ry estimated scf accuracy < 267502.70425812 Ry iteration # 51 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 13.1 negative rho (up, down): 2.832E+01 0.000E+00 total cpu time spent up to now is 2627.5 secs total energy = 1052.56974416 Ry Harris-Foulkes estimate = -30049.69779287 Ry estimated scf accuracy < 277529.09448116 Ry iteration # 52 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 8.9 negative rho (up, down): 8.426E+01 0.000E+00 total cpu time spent up to now is 2695.9 secs total energy = 4156.33612395 Ry Harris-Foulkes estimate = -15246.84992838 Ry estimated scf accuracy < 259811.27610712 Ry iteration # 53 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 22.2 negative rho (up, down): 1.145E+02 0.000E+00 total cpu time spent up to now is 2849.5 secs total energy = 4765.44736946 Ry Harris-Foulkes estimate = -35394.95921002 Ry estimated scf accuracy < 284215.83125631 Ry iteration # 54 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 3.21E-04, avg # of iterations = 21.5 negative rho (up, down): 6.010E+01 0.000E+00 total cpu time spent up to now is 3001.1 secs total energy = -152.48620309 Ry Harris-Foulkes estimate = -46094.65979232 Ry estimated scf accuracy < 296828.45717925 Ry iteration # 55 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 3.21E-04, avg # of iterations = 18.5 negative rho (up, down): 9.357E+01 0.000E+00 total cpu time spent up to now is 3120.2 secs total energy = 4289.76195000 Ry Harris-Foulkes estimate = -26559.67346580 Ry estimated scf accuracy < 273912.88406442 Ry iteration # 56 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 12.6 negative rho (up, down): 1.109E+02 0.000E+00 total cpu time spent up to now is 3194.4 secs total energy = 2386.88753603 Ry Harris-Foulkes estimate = -38583.72498309 Ry estimated scf accuracy < 288364.18672891 Ry iteration # 57 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 12.0 negative rho (up, down): 6.713E+01 0.000E+00 total cpu time spent up to now is 3289.7 secs total energy = -1617.36329706 Ry Harris-Foulkes estimate = -44492.19433685 Ry estimated scf accuracy < 295296.98738876 Ry iteration # 58 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 14.3 negative rho (up, down): 7.159E+01 0.000E+00 total cpu time spent up to now is 3382.9 secs total energy = -2105.07959879 Ry Harris-Foulkes estimate = -28684.86368568 Ry estimated scf accuracy < 276827.87986532 Ry iteration # 59 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 8.9 negative rho (up, down): 6.062E+01 0.000E+00 total cpu time spent up to now is 3447.6 secs total energy = -3166.80813449 Ry Harris-Foulkes estimate = -30052.16753220 Ry estimated scf accuracy < 278812.31584793 Ry iteration # 60 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 8.8 negative rho (up, down): 1.144E+02 0.000E+00 total cpu time spent up to now is 3516.7 secs total energy = 4094.07077306 Ry Harris-Foulkes estimate = -26455.25626010 Ry estimated scf accuracy < 274394.59963377 Ry iteration # 61 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 22.0 negative rho (up, down): 1.392E+02 0.000E+00 total cpu time spent up to now is 3656.3 secs total energy = 5842.69204679 Ry Harris-Foulkes estimate = -45733.40888232 Ry estimated scf accuracy < 297056.31889521 Ry iteration # 62 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 13.3 negative rho (up, down): 8.858E+01 0.000E+00 total cpu time spent up to now is 3739.8 secs total energy = 1507.63909375 Ry Harris-Foulkes estimate = -55150.04851246 Ry estimated scf accuracy < 307194.44059684 Ry iteration # 63 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 33.3 negative rho (up, down): 8.126E+01 0.000E+00 total cpu time spent up to now is 3935.4 secs total energy = 1738.16274005 Ry Harris-Foulkes estimate = -37402.37965869 Ry estimated scf accuracy < 286601.95268704 Ry iteration # 64 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 22.0 negative rho (up, down): 1.264E+02 0.000E+00 total cpu time spent up to now is 4076.3 secs total energy = 3841.22650316 Ry Harris-Foulkes estimate = -34543.23606353 Ry estimated scf accuracy < 283532.47687955 Ry iteration # 65 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 32.6 negative rho (up, down): 9.116E+01 0.000E+00 total cpu time spent up to now is 4281.5 secs total energy = 1941.33033970 Ry Harris-Foulkes estimate = -50767.20962455 Ry estimated scf accuracy < 302143.95282808 Ry iteration # 66 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 14.9 negative rho (up, down): 8.861E+01 0.000E+00 total cpu time spent up to now is 4382.6 secs total energy = 924.63682660 Ry Harris-Foulkes estimate = -38165.15311725 Ry estimated scf accuracy < 287379.41374216 Ry iteration # 67 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.21E-04, avg # of iterations = 16.1 negative rho (up, down): 6.870E+01 0.000E+00 total cpu time spent up to now is 4468.6 secs total energy = -94.51148393 Ry Harris-Foulkes estimate = -37074.47114286 Ry estimated scf accuracy < 286494.51850023 Ry iteration # 68 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 15.0 negative rho (up, down): 4.453E+01 0.000E+00 total cpu time spent up to now is 4570.1 secs total energy = 918.74219084 Ry Harris-Foulkes estimate = -30081.80082679 Ry estimated scf accuracy < 278235.12073754 Ry iteration # 69 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 14.7 negative rho (up, down): 1.237E+02 0.000E+00 total cpu time spent up to now is 4661.7 secs total energy = 5119.22968084 Ry Harris-Foulkes estimate = -21198.72579722 Ry estimated scf accuracy < 267569.63919572 Ry iteration # 70 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 18.9 negative rho (up, down): 8.367E+01 0.000E+00 total cpu time spent up to now is 4782.1 secs total energy = 1806.91428719 Ry Harris-Foulkes estimate = -49544.50344743 Ry estimated scf accuracy < 301134.00485930 Ry iteration # 71 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged ethr = 3.21E-04, avg # of iterations = 21.6 negative rho (up, down): 7.906E+01 0.000E+00 total cpu time spent up to now is 4908.6 secs total energy = 1557.30106046 Ry Harris-Foulkes estimate = -35167.72287555 Ry estimated scf accuracy < 284389.45189349 Ry iteration # 72 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 8.1 negative rho (up, down): 1.067E+02 0.000E+00 total cpu time spent up to now is 4971.4 secs total energy = 2305.09941037 Ry Harris-Foulkes estimate = -33369.32700411 Ry estimated scf accuracy < 282506.16399991 Ry iteration # 73 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 22.0 negative rho (up, down): 9.902E+01 0.000E+00 total cpu time spent up to now is 5129.2 secs total energy = 2039.57472016 Ry Harris-Foulkes estimate = -43336.76399888 Ry estimated scf accuracy < 294018.08914682 Ry iteration # 74 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 22.0 negative rho (up, down): 8.241E+01 0.000E+00 total cpu time spent up to now is 5258.8 secs total energy = 1207.17432533 Ry Harris-Foulkes estimate = -40583.41169852 Ry estimated scf accuracy < 290684.88110309 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 ethr = 3.21E-04, avg # of iterations = 21.7 negative rho (up, down): 7.708E+01 0.000E+00 total cpu time spent up to now is 5409.1 secs total energy = 544.75074886 Ry Harris-Foulkes estimate = -34549.63985755 Ry estimated scf accuracy < 283761.96756926 Ry iteration # 76 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 15.1 negative rho (up, down): 8.128E+01 0.000E+00 total cpu time spent up to now is 5502.5 secs total energy = 1333.85987980 Ry Harris-Foulkes estimate = -32689.68622409 Ry estimated scf accuracy < 281521.37376097 Ry iteration # 77 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 15.9 negative rho (up, down): 9.030E+01 0.000E+00 total cpu time spent up to now is 5578.1 secs total energy = 1594.78861133 Ry Harris-Foulkes estimate = -34136.07276555 Ry estimated scf accuracy < 283318.55412722 Ry iteration # 78 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 14.9 negative rho (up, down): 1.017E+02 0.000E+00 total cpu time spent up to now is 5659.4 secs total energy = 3963.86645038 Ry Harris-Foulkes estimate = -37538.48828229 Ry estimated scf accuracy < 287208.60651736 Ry iteration # 79 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged ethr = 3.21E-04, avg # of iterations = 18.7 negative rho (up, down): 7.722E+01 0.000E+00 total cpu time spent up to now is 5775.2 secs total energy = 2359.33010560 Ry Harris-Foulkes estimate = -41821.61380174 Ry estimated scf accuracy < 292058.50269436 Ry iteration # 80 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 12.1 negative rho (up, down): 9.367E+01 0.000E+00 total cpu time spent up to now is 5867.9 secs total energy = 1756.20296053 Ry Harris-Foulkes estimate = -32971.41701090 Ry estimated scf accuracy < 281898.76086441 Ry iteration # 81 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 12.1 negative rho (up, down): 8.462E+01 0.000E+00 total cpu time spent up to now is 5956.7 secs total energy = 1382.99068871 Ry Harris-Foulkes estimate = -38728.46212603 Ry estimated scf accuracy < 288571.11647547 Ry iteration # 82 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 9.0 negative rho (up, down): 8.921E+01 0.000E+00 total cpu time spent up to now is 6021.5 secs total energy = 1667.66324996 Ry Harris-Foulkes estimate = -35546.48769535 Ry estimated scf accuracy < 284893.05756702 Ry iteration # 83 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 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: 3 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 c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 3.21E-04, avg # of iterations = 19.9 negative rho (up, down): 8.842E+01 0.000E+00 total cpu time spent up to now is 6166.8 secs total energy = 769.70521744 Ry Harris-Foulkes estimate = -37060.56511086 Ry estimated scf accuracy < 286724.79133293 Ry iteration # 84 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 22.0 negative rho (up, down): 8.897E+01 0.000E+00 total cpu time spent up to now is 6301.4 secs total energy = 1149.44548198 Ry Harris-Foulkes estimate = -36735.74953564 Ry estimated scf accuracy < 286317.62445035 Ry iteration # 85 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 22.6 negative rho (up, down): 9.680E+01 0.000E+00 total cpu time spent up to now is 6455.9 secs total energy = 1931.69514046 Ry Harris-Foulkes estimate = -36927.23391637 Ry estimated scf accuracy < 286533.13839011 Ry iteration # 86 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 19.1 negative rho (up, down): 8.324E+01 0.000E+00 total cpu time spent up to now is 6548.1 secs total energy = 1417.69840990 Ry Harris-Foulkes estimate = -39830.11311047 Ry estimated scf accuracy < 289909.13091941 Ry iteration # 87 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 16.8 negative rho (up, down): 9.660E+01 0.000E+00 total cpu time spent up to now is 6642.9 secs total energy = 2829.09610047 Ry Harris-Foulkes estimate = -35064.79386563 Ry estimated scf accuracy < 284345.67684470 Ry iteration # 88 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: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 3.21E-04, avg # of iterations = 19.3 negative rho (up, down): 9.987E+01 0.000E+00 total cpu time spent up to now is 6736.2 secs total energy = 2392.69167621 Ry Harris-Foulkes estimate = -39884.68616590 Ry estimated scf accuracy < 289937.05050869 Ry iteration # 89 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.21E-04, avg # of iterations = 19.6 negative rho (up, down): 9.151E+01 0.000E+00 total cpu time spent up to now is 6859.8 secs total energy = 1764.87769768 Ry Harris-Foulkes estimate = -40969.02431575 Ry estimated scf accuracy < 291195.17707498 Ry iteration # 90 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.21E-04, avg # of iterations = 15.1 negative rho (up, down): 8.494E+01 0.000E+00 total cpu time spent up to now is 6955.2 secs total energy = 1697.01245714 Ry Harris-Foulkes estimate = -38044.29470825 Ry estimated scf accuracy < 287765.71632379 Ry iteration # 91 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 ethr = 3.21E-04, avg # of iterations = 18.6 negative rho (up, down): 8.819E+01 0.000E+00 total cpu time spent up to now is 7054.1 secs total energy = 2050.40158199 Ry Harris-Foulkes estimate = -35664.60445803 Ry estimated scf accuracy < 285012.89782553 Ry iteration # 92 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 8.0 negative rho (up, down): 8.538E+01 0.000E+00 total cpu time spent up to now is 7122.9 secs total energy = 2014.90608077 Ry Harris-Foulkes estimate = -36862.41461240 Ry estimated scf accuracy < 286401.74424898 Ry iteration # 93 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 3.21E-04, avg # of iterations = 20.8 negative rho (up, down): 8.974E+01 0.000E+00 total cpu time spent up to now is 7274.4 secs total energy = 1741.41842289 Ry Harris-Foulkes estimate = -35817.16504890 Ry estimated scf accuracy < 285208.00456741 Ry iteration # 94 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged 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: 4 eigenvalues not converged ethr = 3.21E-04, avg # of iterations = 18.6 negative rho (up, down): 9.044E+01 0.000E+00 total cpu time spent up to now is 7393.6 secs total energy = 1737.53116995 Ry Harris-Foulkes estimate = -37290.15100501 Ry estimated scf accuracy < 286912.74111032 Ry iteration # 95 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 32.3 negative rho (up, down): 9.165E+01 0.000E+00 total cpu time spent up to now is 7564.6 secs total energy = 1926.85708743 Ry Harris-Foulkes estimate = -37528.08319385 Ry estimated scf accuracy < 287205.90221453 Ry iteration # 96 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.21E-04, avg # of iterations = 16.1 negative rho (up, down): 9.625E+01 0.000E+00 total cpu time spent up to now is 7641.0 secs total energy = 1693.46660041 Ry Harris-Foulkes estimate = -37960.90740502 Ry estimated scf accuracy < 287708.18687496 Ry iteration # 97 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 15.1 negative rho (up, down): 8.801E+01 0.000E+00 total cpu time spent up to now is 7736.1 secs total energy = 1951.47756673 Ry Harris-Foulkes estimate = -39651.09344096 Ry estimated scf accuracy < 289671.59351880 Ry iteration # 98 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 17.4 negative rho (up, down): 8.378E+01 0.000E+00 total cpu time spent up to now is 7831.1 secs total energy = 1634.78470905 Ry Harris-Foulkes estimate = -36789.45905668 Ry estimated scf accuracy < 286371.23487150 Ry iteration # 99 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: 4 eigenvalues not converged ethr = 3.21E-04, avg # of iterations = 19.3 negative rho (up, down): 8.989E+01 0.000E+00 total cpu time spent up to now is 7941.5 secs total energy = 1900.62992753 Ry Harris-Foulkes estimate = -35216.42300497 Ry estimated scf accuracy < 284553.21152782 Ry iteration #100 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 14.2 negative rho (up, down): 9.216E+01 0.000E+00 total cpu time spent up to now is 8035.1 secs total energy = 1956.13644553 Ry Harris-Foulkes estimate = -37344.47459875 Ry estimated scf accuracy < 287026.84686580 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Tl4SiS4.save init_run : 14.28s CPU 9.80s WALL ( 1 calls) electrons : 9015.46s CPU 8021.33s WALL ( 1 calls) Called by init_run: wfcinit : 12.08s CPU 8.29s WALL ( 1 calls) potinit : 0.27s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 8247.73s CPU 7613.75s WALL ( 101 calls) sum_band : 674.86s CPU 355.01s WALL ( 101 calls) v_of_rho : 3.08s CPU 1.66s WALL ( 101 calls) v_h : 0.19s CPU 0.09s WALL ( 101 calls) v_xc : 2.89s CPU 1.57s WALL ( 101 calls) newd : 81.05s CPU 44.70s WALL ( 101 calls) mix_rho : 4.92s CPU 2.62s WALL ( 101 calls) Called by c_bands: init_us_2 : 7.76s CPU 4.09s WALL ( 2842 calls) cegterg : 8121.27s CPU 7548.48s WALL ( 1660 calls) Called by sum_band: sum_band:bec : 106.76s CPU 54.17s WALL ( 1414 calls) addusdens : 20.09s CPU 12.38s WALL ( 101 calls) Called by *egterg: h_psi : 4274.62s CPU 3698.22s WALL ( 19265 calls) s_psi : 488.61s CPU 487.73s WALL ( 19265 calls) g_psi : 5.80s CPU 5.91s WALL ( 17591 calls) cdiaghg : 2291.96s CPU 2302.06s WALL ( 19237 calls) cegterg:over : 447.59s CPU 447.11s WALL ( 17591 calls) cegterg:upda : 292.30s CPU 294.20s WALL ( 17591 calls) cegterg:last : 211.35s CPU 212.20s WALL ( 4310 calls) cdiaghg:chol : 97.83s CPU 98.92s WALL ( 19237 calls) cdiaghg:inve : 81.63s CPU 82.85s WALL ( 19237 calls) cdiaghg:para : 183.26s CPU 186.56s WALL ( 38474 calls) Called by h_psi: h_psi:vloc : 3449.86s CPU 2886.93s WALL ( 19265 calls) h_psi:vnl : 815.04s CPU 802.17s WALL ( 19265 calls) add_vuspsi : 411.04s CPU 410.22s WALL ( 19265 calls) General routines calbec : 524.63s CPU 453.55s WALL ( 20679 calls) fft : 11.35s CPU 6.20s WALL ( 3133 calls) ffts : 1.57s CPU 0.83s WALL ( 808 calls) fftw : 3769.92s CPU 3025.30s WALL ( 9493080 calls) interpolate : 3.58s CPU 1.87s WALL ( 808 calls) davcio : 0.01s CPU 0.20s WALL ( 32 calls) Parallel routines fft_scatter : 2572.93s CPU 2305.00s WALL ( 9497021 calls) PWSCF : 2h30m CPU 2h13m WALL This run was terminated on: 18:52: 1 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=