Program PWSCF v.5.4.0 starts on 22Mar2017 at 6:53:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & 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 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 74 57 16 2209 1493 237 Max 75 58 17 2211 1516 241 Sum 5367 4139 1223 159113 108103 17261 bravais-lattice index = 14 lattice parameter (alat) = 16.8612 a.u. unit-cell volume = 2566.7042 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 16.861218 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.817059 celldm(5)= -0.296060 celldm(6)= 0.113119 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.113119 0.993581 0.000000 ) a(3) = ( -0.296060 -0.788631 0.538897 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.113850 0.382772 ) b(2) = ( 0.000000 1.006460 1.472871 ) b(3) = ( 0.000000 0.000000 1.855643 ) 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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) Fe 8.00 55.84500 Fe( 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= 38 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3711286), wk = 0.0266667 k( 3) = ( 0.0000000 0.0000000 0.7422573), wk = 0.0266667 k( 4) = ( 0.0000000 0.2012920 0.2945743), wk = 0.0266667 k( 5) = ( 0.0000000 0.2012920 0.6657029), wk = 0.0266667 k( 6) = ( 0.0000000 0.2012920 1.0368315), wk = 0.0266667 k( 7) = ( 0.0000000 0.2012920 -0.4476830), wk = 0.0266667 k( 8) = ( 0.0000000 0.2012920 -0.0765544), wk = 0.0266667 k( 9) = ( 0.0000000 0.4025840 0.5891485), wk = 0.0266667 k( 10) = ( 0.0000000 0.4025840 0.9602772), wk = 0.0266667 k( 11) = ( 0.0000000 0.4025840 1.3314058), wk = 0.0266667 k( 12) = ( 0.0000000 0.4025840 -0.1531087), wk = 0.0266667 k( 13) = ( 0.0000000 0.4025840 0.2180199), wk = 0.0266667 k( 14) = ( 0.3333333 -0.0379500 0.1275906), wk = 0.0266667 k( 15) = ( 0.3333333 -0.0379500 0.4987192), wk = 0.0266667 k( 16) = ( 0.3333333 -0.0379500 0.8698479), wk = 0.0266667 k( 17) = ( 0.3333333 -0.0379500 -0.6146667), wk = 0.0266667 k( 18) = ( 0.3333333 -0.0379500 -0.2435380), wk = 0.0266667 k( 19) = ( 0.3333333 0.1633420 0.4221649), wk = 0.0266667 k( 20) = ( 0.3333333 0.1633420 0.7932935), wk = 0.0266667 k( 21) = ( 0.3333333 0.1633420 1.1644221), wk = 0.0266667 k( 22) = ( 0.3333333 0.1633420 -0.3200924), wk = 0.0266667 k( 23) = ( 0.3333333 0.1633420 0.0510362), wk = 0.0266667 k( 24) = ( 0.3333333 0.3646340 0.7167391), wk = 0.0266667 k( 25) = ( 0.3333333 0.3646340 1.0878678), wk = 0.0266667 k( 26) = ( 0.3333333 0.3646340 1.4589964), wk = 0.0266667 k( 27) = ( 0.3333333 0.3646340 -0.0255181), wk = 0.0266667 k( 28) = ( 0.3333333 0.3646340 0.3456105), wk = 0.0266667 k( 29) = ( 0.3333333 -0.4405340 -0.4615579), wk = 0.0266667 k( 30) = ( 0.3333333 -0.4405340 -0.0904293), wk = 0.0266667 k( 31) = ( 0.3333333 -0.4405340 0.2806993), wk = 0.0266667 k( 32) = ( 0.3333333 -0.4405340 -1.2038152), wk = 0.0266667 k( 33) = ( 0.3333333 -0.4405340 -0.8326866), wk = 0.0266667 k( 34) = ( 0.3333333 -0.2392420 -0.1669837), wk = 0.0266667 k( 35) = ( 0.3333333 -0.2392420 0.2041450), wk = 0.0266667 k( 36) = ( 0.3333333 -0.2392420 0.5752736), wk = 0.0266667 k( 37) = ( 0.3333333 -0.2392420 -0.9092409), wk = 0.0266667 k( 38) = ( 0.3333333 -0.2392420 -0.5381123), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0266667 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0266667 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0266667 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0266667 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0266667 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0266667 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0266667 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0266667 k( 14) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0266667 k( 15) = ( 0.3333333 0.0000000 0.2000000), wk = 0.0266667 k( 16) = ( 0.3333333 0.0000000 0.4000000), wk = 0.0266667 k( 17) = ( 0.3333333 0.0000000 -0.4000000), wk = 0.0266667 k( 18) = ( 0.3333333 0.0000000 -0.2000000), wk = 0.0266667 k( 19) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0266667 k( 20) = ( 0.3333333 0.2000000 0.2000000), wk = 0.0266667 k( 21) = ( 0.3333333 0.2000000 0.4000000), wk = 0.0266667 k( 22) = ( 0.3333333 0.2000000 -0.4000000), wk = 0.0266667 k( 23) = ( 0.3333333 0.2000000 -0.2000000), wk = 0.0266667 k( 24) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0266667 k( 25) = ( 0.3333333 0.4000000 0.2000000), wk = 0.0266667 k( 26) = ( 0.3333333 0.4000000 0.4000000), wk = 0.0266667 k( 27) = ( 0.3333333 0.4000000 -0.4000000), wk = 0.0266667 k( 28) = ( 0.3333333 0.4000000 -0.2000000), wk = 0.0266667 k( 29) = ( 0.3333333 -0.4000000 0.0000000), wk = 0.0266667 k( 30) = ( 0.3333333 -0.4000000 0.2000000), wk = 0.0266667 k( 31) = ( 0.3333333 -0.4000000 0.4000000), wk = 0.0266667 k( 32) = ( 0.3333333 -0.4000000 -0.4000000), wk = 0.0266667 k( 33) = ( 0.3333333 -0.4000000 -0.2000000), wk = 0.0266667 k( 34) = ( 0.3333333 -0.2000000 0.0000000), wk = 0.0266667 k( 35) = ( 0.3333333 -0.2000000 0.2000000), wk = 0.0266667 k( 36) = ( 0.3333333 -0.2000000 0.4000000), wk = 0.0266667 k( 37) = ( 0.3333333 -0.2000000 -0.4000000), wk = 0.0266667 k( 38) = ( 0.3333333 -0.2000000 -0.2000000), wk = 0.0266667 Dense grid: 159113 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 108103 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.05 Mb ( 388, 178) NL pseudopotentials 1.81 Mb ( 194, 612) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 2210) G-vector shells 0.02 Mb ( 2111) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.22 Mb ( 388, 712) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 3.32 Mb ( 612, 2, 178) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 147.98860, renormalised to 148.00000 Starting wfc are 244 randomized atomic wfcs total cpu time spent up to now is 33.3 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 95.6 secs total energy = -1000.03837820 Ry Harris-Foulkes estimate = -1001.40987453 Ry estimated scf accuracy < 1.69669493 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 5.0 total cpu time spent up to now is 209.6 secs total energy = -994.03253367 Ry Harris-Foulkes estimate = -1006.62690119 Ry estimated scf accuracy < 93.65547933 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 5.1 total cpu time spent up to now is 321.3 secs total energy = -999.72983014 Ry Harris-Foulkes estimate = -1002.56844058 Ry estimated scf accuracy < 41.84889029 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 3.0 total cpu time spent up to now is 393.9 secs total energy = -1000.91278683 Ry Harris-Foulkes estimate = -1001.43477990 Ry estimated scf accuracy < 5.38983715 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 5.0 total cpu time spent up to now is 486.1 secs total energy = -987.11817175 Ry Harris-Foulkes estimate = -1003.91768153 Ry estimated scf accuracy < 11194.37045310 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 4.0 total cpu time spent up to now is 569.2 secs total energy = -1000.73471684 Ry Harris-Foulkes estimate = -1001.23531275 Ry estimated scf accuracy < 54.85536089 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 2.7 total cpu time spent up to now is 633.0 secs total energy = -1001.11319863 Ry Harris-Foulkes estimate = -1001.13576406 Ry estimated scf accuracy < 0.32455143 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 1.1 total cpu time spent up to now is 686.2 secs total energy = -1001.06059473 Ry Harris-Foulkes estimate = -1001.18576582 Ry estimated scf accuracy < 3.41026809 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 1.0 total cpu time spent up to now is 739.6 secs total energy = -1001.11387886 Ry Harris-Foulkes estimate = -1001.12470494 Ry estimated scf accuracy < 0.13105040 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-05, avg # of iterations = 2.0 total cpu time spent up to now is 801.0 secs total energy = -1001.09256641 Ry Harris-Foulkes estimate = -1001.14184877 Ry estimated scf accuracy < 2.55357084 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-05, avg # of iterations = 2.0 total cpu time spent up to now is 864.1 secs total energy = -1001.11540207 Ry Harris-Foulkes estimate = -1001.11786072 Ry estimated scf accuracy < 0.05097102 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-05, avg # of iterations = 2.0 total cpu time spent up to now is 922.8 secs total energy = -1001.11348352 Ry Harris-Foulkes estimate = -1001.11935837 Ry estimated scf accuracy < 0.27160691 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-05, avg # of iterations = 2.0 total cpu time spent up to now is 984.3 secs total energy = -1001.11204376 Ry Harris-Foulkes estimate = -1001.12041666 Ry estimated scf accuracy < 0.18158300 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1039.5 secs total energy = -1001.09350419 Ry Harris-Foulkes estimate = -1001.11899850 Ry estimated scf accuracy < 0.10643908 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-05, avg # of iterations = 5.9 negative rho (up, down): 1.907E-05 0.000E+00 total cpu time spent up to now is 1162.2 secs total energy = -976.73506881 Ry Harris-Foulkes estimate = -1006.95533603 Ry estimated scf accuracy < 37140.22522197 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-05, avg # of iterations = 7.2 total cpu time spent up to now is 1280.2 secs total energy = -1001.03243926 Ry Harris-Foulkes estimate = -1000.96878057 Ry estimated scf accuracy < 0.85538205 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-05, avg # of iterations = 5.6 total cpu time spent up to now is 1363.4 secs total energy = -1001.10842624 Ry Harris-Foulkes estimate = -1001.05452002 Ry estimated scf accuracy < 0.02717413 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1423.1 secs total energy = -1001.11479036 Ry Harris-Foulkes estimate = -1001.11057365 Ry estimated scf accuracy < 0.15770452 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1484.2 secs total energy = -1001.11566034 Ry Harris-Foulkes estimate = -1001.11728979 Ry estimated scf accuracy < 0.08333903 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1540.3 secs total energy = -1001.11600705 Ry Harris-Foulkes estimate = -1001.11786540 Ry estimated scf accuracy < 0.11471728 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1597.1 secs total energy = -1001.11686499 Ry Harris-Foulkes estimate = -1001.11703350 Ry estimated scf accuracy < 0.03054151 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 1.2 total cpu time spent up to now is 1650.3 secs total energy = -1001.11661347 Ry Harris-Foulkes estimate = -1001.11727984 Ry estimated scf accuracy < 0.05050750 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1706.2 secs total energy = -1001.11668769 Ry Harris-Foulkes estimate = -1001.11719069 Ry estimated scf accuracy < 0.04500641 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 1.9 total cpu time spent up to now is 1761.8 secs total energy = -1001.10468926 Ry Harris-Foulkes estimate = -1001.11713648 Ry estimated scf accuracy < 0.03784392 Ry iteration # 25 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 5.9 total cpu time spent up to now is 1876.3 secs total energy = -996.53670828 Ry Harris-Foulkes estimate = -1002.14105587 Ry estimated scf accuracy < 2238.09215400 Ry iteration # 26 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 5.0 total cpu time spent up to now is 1987.8 secs total energy = -1001.10834865 Ry Harris-Foulkes estimate = -1001.07338237 Ry estimated scf accuracy < 0.30496270 Ry iteration # 27 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 2.0 total cpu time spent up to now is 2047.4 secs total energy = -1001.11546784 Ry Harris-Foulkes estimate = -1001.11257658 Ry estimated scf accuracy < 0.04981115 Ry iteration # 28 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 2.0 total cpu time spent up to now is 2105.4 secs total energy = -1001.11623695 Ry Harris-Foulkes estimate = -1001.11697778 Ry estimated scf accuracy < 0.05777701 Ry iteration # 29 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 2.0 total cpu time spent up to now is 2162.1 secs total energy = -1001.11581858 Ry Harris-Foulkes estimate = -1001.11771664 Ry estimated scf accuracy < 0.07057454 Ry iteration # 30 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 2.0 total cpu time spent up to now is 2220.5 secs total energy = -1001.11592531 Ry Harris-Foulkes estimate = -1001.11781645 Ry estimated scf accuracy < 0.10500299 Ry iteration # 31 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 2.0 total cpu time spent up to now is 2279.3 secs total energy = -1001.11632772 Ry Harris-Foulkes estimate = -1001.11739567 Ry estimated scf accuracy < 0.03952375 Ry iteration # 32 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 2.0 total cpu time spent up to now is 2337.7 secs total energy = -1001.11382926 Ry Harris-Foulkes estimate = -1001.11954059 Ry estimated scf accuracy < 0.24534632 Ry iteration # 33 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 2.0 total cpu time spent up to now is 2398.0 secs total energy = -1001.11144679 Ry Harris-Foulkes estimate = -1001.12154276 Ry estimated scf accuracy < 0.45121604 Ry iteration # 34 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 2.0 total cpu time spent up to now is 2458.4 secs total energy = -1001.10008777 Ry Harris-Foulkes estimate = -1001.12153817 Ry estimated scf accuracy < 0.32218992 Ry iteration # 35 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 5.0 total cpu time spent up to now is 2574.6 secs total energy = -991.50611253 Ry Harris-Foulkes estimate = -1002.88559240 Ry estimated scf accuracy < 7801.12065501 Ry iteration # 36 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 5.1 total cpu time spent up to now is 2688.5 secs total energy = -1001.09617378 Ry Harris-Foulkes estimate = -1001.01794495 Ry estimated scf accuracy < 0.22382655 Ry iteration # 37 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 2.0 total cpu time spent up to now is 2745.8 secs total energy = -1001.11035563 Ry Harris-Foulkes estimate = -1001.10296762 Ry estimated scf accuracy < 0.19270421 Ry iteration # 38 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 3.0 total cpu time spent up to now is 2811.0 secs total energy = -1001.09616685 Ry Harris-Foulkes estimate = -1001.13522655 Ry estimated scf accuracy < 1.71169079 Ry iteration # 39 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 3.6 total cpu time spent up to now is 2891.2 secs total energy = -1001.05462145 Ry Harris-Foulkes estimate = -1001.17993285 Ry estimated scf accuracy < 3.56062489 Ry iteration # 40 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 3.6 total cpu time spent up to now is 2978.5 secs total energy = -1001.03441358 Ry Harris-Foulkes estimate = -1001.18839442 Ry estimated scf accuracy < 8.68181705 Ry iteration # 41 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 3.0 total cpu time spent up to now is 3056.9 secs total energy = -1001.09453684 Ry Harris-Foulkes estimate = -1001.12973828 Ry estimated scf accuracy < 0.41834468 Ry iteration # 42 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 4.0 total cpu time spent up to now is 3158.9 secs total energy = -1000.74116586 Ry Harris-Foulkes estimate = -1001.37170680 Ry estimated scf accuracy < 44.23121373 Ry iteration # 43 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 5.0 total cpu time spent up to now is 3283.2 secs total energy = -1000.23836864 Ry Harris-Foulkes estimate = -1001.47587304 Ry estimated scf accuracy < 172.44877857 Ry iteration # 44 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 4.3 total cpu time spent up to now is 3398.3 secs total energy = -1000.83369292 Ry Harris-Foulkes estimate = -1001.37159402 Ry estimated scf accuracy < 19.31088302 Ry iteration # 45 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 5.0 total cpu time spent up to now is 3512.9 secs total energy = -999.61765448 Ry Harris-Foulkes estimate = -1001.59904317 Ry estimated scf accuracy < 381.19153053 Ry iteration # 46 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 6.0 negative rho (up, down): 8.331E-04 0.000E+00 total cpu time spent up to now is 3636.7 secs total energy = -972.78460123 Ry Harris-Foulkes estimate = -1016.32945498 Ry estimated scf accuracy < 46932.29009958 Ry iteration # 47 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 8.7 total cpu time spent up to now is 3759.2 secs total energy = -1000.51142811 Ry Harris-Foulkes estimate = -1001.45374288 Ry estimated scf accuracy < 36.78270278 Ry iteration # 48 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 5.9 total cpu time spent up to now is 3882.8 secs total energy = -1000.48871493 Ry Harris-Foulkes estimate = -1001.54732955 Ry estimated scf accuracy < 53.98994987 Ry iteration # 49 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 5.3 total cpu time spent up to now is 3996.1 secs total energy = -1000.25990476 Ry Harris-Foulkes estimate = -1002.33364689 Ry estimated scf accuracy < 45.21527816 Ry iteration # 50 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 7.0 negative rho (up, down): 1.807E-03 0.000E+00 total cpu time spent up to now is 4139.8 secs total energy = -946.99837834 Ry Harris-Foulkes estimate = -1026.21085828 Ry estimated scf accuracy < 82334.38818621 Ry iteration # 51 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 14.3 negative rho (up, down): 3.453E-03 0.000E+00 total cpu time spent up to now is 4337.3 secs total energy = -969.86662125 Ry Harris-Foulkes estimate = -1014.91660696 Ry estimated scf accuracy < 40295.17378810 Ry iteration # 52 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 10.6 negative rho (up, down): 7.163E-03 0.000E+00 total cpu time spent up to now is 4493.3 secs total energy = -926.30638104 Ry Harris-Foulkes estimate = -1177.60593079 Ry estimated scf accuracy < 114756.15999124 Ry iteration # 53 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 19.6 negative rho (up, down): 2.408E-03 0.000E+00 total cpu time spent up to now is 4665.7 secs total energy = -955.35222704 Ry Harris-Foulkes estimate = -1103.93077145 Ry estimated scf accuracy < 60455.39676476 Ry iteration # 54 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 12.6 total cpu time spent up to now is 4884.0 secs total energy = -977.84897764 Ry Harris-Foulkes estimate = -1013.64573623 Ry estimated scf accuracy < 28237.65616579 Ry iteration # 55 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 17.7 total cpu time spent up to now is 5078.6 secs total energy = -967.72398491 Ry Harris-Foulkes estimate = -1018.43544963 Ry estimated scf accuracy < 40130.68366945 Ry iteration # 56 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 11.9 negative rho (up, down): 7.587E-04 0.000E+00 total cpu time spent up to now is 5297.2 secs total energy = -968.30234332 Ry Harris-Foulkes estimate = -1041.84609772 Ry estimated scf accuracy < 53795.03291997 Ry iteration # 57 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 14.7 total cpu time spent up to now is 5468.2 secs total energy = -993.34387614 Ry Harris-Foulkes estimate = -1009.38470434 Ry estimated scf accuracy < 98.86354606 Ry iteration # 58 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 10.0 total cpu time spent up to now is 5665.0 secs total energy = -961.27012918 Ry Harris-Foulkes estimate = -1037.70065656 Ry estimated scf accuracy < 5227.86345627 Ry iteration # 59 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 20.8 negative rho (up, down): 1.158E-01 0.000E+00 total cpu time spent up to now is 5962.3 secs total energy = -907.78549834 Ry Harris-Foulkes estimate = -1169.53404908 Ry estimated scf accuracy < 56442.22355729 Ry iteration # 60 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 15.5 negative rho (up, down): 3.559E-03 0.000E+00 total cpu time spent up to now is 6166.1 secs total energy = -855.01333952 Ry Harris-Foulkes estimate = -1478.36106843 Ry estimated scf accuracy < 120208.94271054 Ry iteration # 61 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 15.3 negative rho (up, down): 3.041E-03 0.000E+00 total cpu time spent up to now is 6414.0 secs total energy = -973.26502568 Ry Harris-Foulkes estimate = -1032.83634135 Ry estimated scf accuracy < 46346.13866116 Ry iteration # 62 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 8.6 negative rho (up, down): 4.652E-01 0.000E+00 total cpu time spent up to now is 6559.3 secs total energy = -934.64398540 Ry Harris-Foulkes estimate = -1126.27942726 Ry estimated scf accuracy < 109875.62786637 Ry iteration # 63 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 12.7 negative rho (up, down): 3.875E-02 0.000E+00 total cpu time spent up to now is 6753.2 secs total energy = -911.84513999 Ry Harris-Foulkes estimate = -1491.11431483 Ry estimated scf accuracy < 117157.02005041 Ry iteration # 64 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 16.7 negative rho (up, down): 1.163E-02 0.000E+00 total cpu time spent up to now is 7005.2 secs total energy = -950.21804616 Ry Harris-Foulkes estimate = -1136.65691824 Ry estimated scf accuracy < 60093.94410403 Ry iteration # 65 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 15.7 negative rho (up, down): 1.142E+00 0.000E+00 total cpu time spent up to now is 7184.1 secs total energy = -948.66219797 Ry Harris-Foulkes estimate = -1143.68048675 Ry estimated scf accuracy < 58598.56830145 Ry iteration # 66 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 16.6 negative rho (up, down): 9.048E-04 0.000E+00 total cpu time spent up to now is 7459.8 secs total energy = -798.18698734 Ry Harris-Foulkes estimate = -1737.75834198 Ry estimated scf accuracy < 117470.47055508 Ry iteration # 67 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 18.4 negative rho (up, down): 1.067E-03 0.000E+00 total cpu time spent up to now is 7788.2 secs total energy = -821.34486463 Ry Harris-Foulkes estimate = -1192.37537236 Ry estimated scf accuracy < 49230.78131164 Ry iteration # 68 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 15.8 negative rho (up, down): 1.884E-02 0.000E+00 total cpu time spent up to now is 8071.8 secs total energy = -833.97295437 Ry Harris-Foulkes estimate = -1148.05145950 Ry estimated scf accuracy < 57854.19804965 Ry iteration # 69 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 16.2 negative rho (up, down): 1.053E-03 0.000E+00 total cpu time spent up to now is 8308.3 secs total energy = -926.06755985 Ry Harris-Foulkes estimate = -1178.20917697 Ry estimated scf accuracy < 100844.63124603 Ry iteration # 70 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 16.6 negative rho (up, down): 2.467E-01 0.000E+00 total cpu time spent up to now is 8531.1 secs total energy = -848.85534069 Ry Harris-Foulkes estimate = -1017.77500309 Ry estimated scf accuracy < 21444.32433349 Ry iteration # 71 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 18.8 negative rho (up, down): 4.872E+00 0.000E+00 total cpu time spent up to now is 8839.6 secs total energy = -553.68496046 Ry Harris-Foulkes estimate = -1775.19856899 Ry estimated scf accuracy < 120828.23495351 Ry iteration # 72 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 12.8 negative rho (up, down): 5.324E-04 0.000E+00 total cpu time spent up to now is 9100.9 secs total energy = -1013.49298170 Ry Harris-Foulkes estimate = -3498.65232358 Ry estimated scf accuracy < 124688.46430575 Ry iteration # 73 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 16.7 negative rho (up, down): 7.686E-01 0.000E+00 total cpu time spent up to now is 9302.1 secs total energy = -1485.67048246 Ry Harris-Foulkes estimate = -1069.68349257 Ry estimated scf accuracy < 101934.74587410 Ry iteration # 74 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 14.7 negative rho (up, down): 5.653E+00 0.000E+00 total cpu time spent up to now is 9512.9 secs total energy = -1376.66802820 Ry Harris-Foulkes estimate = -1575.36859951 Ry estimated scf accuracy < 118562.95669916 Ry iteration # 75 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 30.1 negative rho (up, down): 3.755E-01 0.000E+00 total cpu time spent up to now is 9880.5 secs total energy = -813.03175430 Ry Harris-Foulkes estimate = -3927.57105132 Ry estimated scf accuracy < 126197.21418794 Ry iteration # 76 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 15.0 negative rho (up, down): 1.201E-03 0.000E+00 total cpu time spent up to now is 10148.6 secs total energy = -852.32010070 Ry Harris-Foulkes estimate = -1573.29894859 Ry estimated scf accuracy < 120553.60887769 Ry iteration # 77 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 18.4 negative rho (up, down): 1.568E+00 0.000E+00 total cpu time spent up to now is 10387.7 secs total energy = -243.80025036 Ry Harris-Foulkes estimate = -1098.62587926 Ry estimated scf accuracy < 104962.70739351 Ry iteration # 78 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 20.6 negative rho (up, down): 1.247E-01 0.000E+00 total cpu time spent up to now is 10702.0 secs total energy = -828.87899913 Ry Harris-Foulkes estimate = -2101.19006974 Ry estimated scf accuracy < 122795.14458201 Ry iteration # 79 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 16.9 negative rho (up, down): 2.633E+01 0.000E+00 total cpu time spent up to now is 11039.3 secs total energy = -1752.74829552 Ry Harris-Foulkes estimate = -1303.80602444 Ry estimated scf accuracy < 118333.16205191 Ry iteration # 80 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 39.7 negative rho (up, down): 1.410E+00 0.000E+00 total cpu time spent up to now is 11579.9 secs total energy = -1680.22141242 Ry Harris-Foulkes estimate = -11846.06670703 Ry estimated scf accuracy < 135970.38570035 Ry iteration # 81 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 19.1 negative rho (up, down): 5.065E-01 0.000E+00 total cpu time spent up to now is 11915.6 secs total energy = -1376.31604967 Ry Harris-Foulkes estimate = -2202.38467245 Ry estimated scf accuracy < 122572.90515479 Ry iteration # 82 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 20.6 negative rho (up, down): 6.719E-01 0.000E+00 total cpu time spent up to now is 12249.9 secs total energy = -1430.05273327 Ry Harris-Foulkes estimate = -1635.11762220 Ry estimated scf accuracy < 120779.51384857 Ry iteration # 83 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 12.7 negative rho (up, down): 1.411E+00 0.000E+00 total cpu time spent up to now is 12461.8 secs total energy = -641.07578943 Ry Harris-Foulkes estimate = -1739.57242933 Ry estimated scf accuracy < 121304.06597956 Ry iteration # 84 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 16.1 negative rho (up, down): 4.253E-02 0.000E+00 total cpu time spent up to now is 12757.0 secs total energy = -868.96508451 Ry Harris-Foulkes estimate = -1861.50221479 Ry estimated scf accuracy < 122034.12862957 Ry iteration # 85 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 18.9 negative rho (up, down): 9.863E-01 0.000E+00 total cpu time spent up to now is 12997.8 secs total energy = -1406.69716861 Ry Harris-Foulkes estimate = -1166.95204615 Ry estimated scf accuracy < 112706.52380361 Ry iteration # 86 ecut= 46.00 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: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 20.8 negative rho (up, down): 1.402E+01 0.000E+00 total cpu time spent up to now is 13300.6 secs total energy = -4440.75233409 Ry Harris-Foulkes estimate = -2201.08022223 Ry estimated scf accuracy < 123400.28483327 Ry iteration # 87 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 27.6 negative rho (up, down): 2.198E+00 0.000E+00 total cpu time spent up to now is 13736.0 secs total energy = -1986.85296111 Ry Harris-Foulkes estimate = -6119.86732990 Ry estimated scf accuracy < 129176.36236300 Ry iteration # 88 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 19.0 negative rho (up, down): 2.317E+00 0.000E+00 total cpu time spent up to now is 14062.1 secs total energy = -1899.75791406 Ry Harris-Foulkes estimate = -2475.85652154 Ry estimated scf accuracy < 123648.68690343 Ry iteration # 89 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 14.0 negative rho (up, down): 1.819E+00 0.000E+00 total cpu time spent up to now is 14328.3 secs total energy = -1902.03534833 Ry Harris-Foulkes estimate = -2214.73261414 Ry estimated scf accuracy < 120117.80240464 Ry iteration # 90 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 15.4 negative rho (up, down): 1.355E+00 0.000E+00 total cpu time spent up to now is 14519.4 secs total energy = -1767.19540552 Ry Harris-Foulkes estimate = -1934.02327450 Ry estimated scf accuracy < 111941.99708829 Ry iteration # 91 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 14.0 negative rho (up, down): 1.988E+00 0.000E+00 total cpu time spent up to now is 14727.9 secs total energy = -1717.92216339 Ry Harris-Foulkes estimate = -1811.53675937 Ry estimated scf accuracy < 120115.63032225 Ry iteration # 92 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 20.6 negative rho (up, down): 1.173E+00 0.000E+00 total cpu time spent up to now is 15068.2 secs total energy = -1344.29223281 Ry Harris-Foulkes estimate = -2574.93391502 Ry estimated scf accuracy < 123866.03696734 Ry iteration # 93 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 12.7 negative rho (up, down): 2.724E+02 0.000E+00 total cpu time spent up to now is 15375.8 secs total energy = 34563.31879144 Ry Harris-Foulkes estimate = -1689.14868617 Ry estimated scf accuracy < 117560.07414911 Ry iteration # 94 ecut= 46.00 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: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 41.2 negative rho (up, down): 9.102E+01 0.000E+00 total cpu time spent up to now is 16022.4 secs total energy = -22516.87018296 Ry Harris-Foulkes estimate = -92139.41262771 Ry estimated scf accuracy < 223195.73008975 Ry iteration # 95 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 39.0 negative rho (up, down): 4.249E+01 0.000E+00 total cpu time spent up to now is 16623.3 secs total energy = -10550.93130114 Ry Harris-Foulkes estimate = -27461.71662794 Ry estimated scf accuracy < 154885.48223261 Ry iteration # 96 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 47.8 negative rho (up, down): 2.419E+01 0.000E+00 total cpu time spent up to now is 17354.2 secs total energy = -9188.83208006 Ry Harris-Foulkes estimate = -18123.77630341 Ry estimated scf accuracy < 142355.09387031 Ry iteration # 97 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 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: 2 eigenvalues not converged c_bands: 2 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 ethr = 1.84E-05, avg # of iterations = 25.2 negative rho (up, down): 1.630E+01 0.000E+00 total cpu time spent up to now is 17788.1 secs total energy = 1654.69716103 Ry Harris-Foulkes estimate = -10412.34995039 Ry estimated scf accuracy < 133533.64449330 Ry iteration # 98 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 19.2 negative rho (up, down): 2.810E+01 0.000E+00 total cpu time spent up to now is 18216.5 secs total energy = 4672.27100445 Ry Harris-Foulkes estimate = -7855.28566807 Ry estimated scf accuracy < 131266.39221960 Ry iteration # 99 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 18.8 negative rho (up, down): 4.428E+01 0.000E+00 total cpu time spent up to now is 18646.5 secs total energy = -11311.44974372 Ry Harris-Foulkes estimate = -11950.54044287 Ry estimated scf accuracy < 135730.25644713 Ry iteration #100 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.84E-05, avg # of iterations = 24.5 negative rho (up, down): 8.968E+00 0.000E+00 total cpu time spent up to now is 19061.3 secs total energy = -1876.36672005 Ry Harris-Foulkes estimate = -18585.71266109 Ry estimated scf accuracy < 143426.31562533 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Tl2Fe3S4.save init_run : 42.40s CPU 28.61s WALL ( 1 calls) electrons : 23249.12s CPU 19028.12s WALL ( 1 calls) Called by init_run: wfcinit : 40.14s CPU 27.20s WALL ( 1 calls) potinit : 0.31s CPU 0.25s WALL ( 1 calls) Called by electrons: c_bands : 20966.19s CPU 17849.87s WALL ( 100 calls) sum_band : 2186.79s CPU 1124.09s WALL ( 100 calls) v_of_rho : 5.23s CPU 2.73s WALL ( 101 calls) v_h : 0.36s CPU 0.18s WALL ( 101 calls) v_xc : 4.86s CPU 2.54s WALL ( 101 calls) newd : 79.63s CPU 43.96s WALL ( 101 calls) mix_rho : 5.67s CPU 2.95s WALL ( 100 calls) Called by c_bands: init_us_2 : 16.77s CPU 8.75s WALL ( 7638 calls) cegterg : 20693.00s CPU 17708.97s WALL ( 4225 calls) Called by sum_band: sum_band:bec : 282.54s CPU 143.26s WALL ( 3800 calls) addusdens : 18.79s CPU 11.44s WALL ( 100 calls) Called by *egterg: h_psi : 13499.78s CPU 10513.53s WALL ( 46997 calls) s_psi : 904.20s CPU 904.05s WALL ( 46997 calls) g_psi : 9.22s CPU 9.56s WALL ( 42734 calls) cdiaghg : 4585.24s CPU 4600.13s WALL ( 46959 calls) cegterg:over : 702.96s CPU 701.73s WALL ( 42734 calls) cegterg:upda : 469.90s CPU 469.98s WALL ( 42734 calls) cegterg:last : 297.04s CPU 297.03s WALL ( 9304 calls) cdiaghg:chol : 176.24s CPU 178.92s WALL ( 46959 calls) cdiaghg:inve : 150.87s CPU 151.65s WALL ( 46959 calls) cdiaghg:para : 320.15s CPU 324.56s WALL ( 93918 calls) Called by h_psi: h_psi:vloc : 12042.16s CPU 9057.62s WALL ( 46997 calls) h_psi:vnl : 1444.00s CPU 1444.29s WALL ( 46997 calls) add_vuspsi : 756.21s CPU 758.22s WALL ( 46997 calls) General routines calbec : 949.20s CPU 819.21s WALL ( 50797 calls) fft : 15.39s CPU 8.13s WALL ( 3123 calls) ffts : 2.67s CPU 1.35s WALL ( 804 calls) fftw : 13197.56s CPU 9517.19s WALL (19276540 calls) interpolate : 5.60s CPU 2.89s WALL ( 804 calls) davcio : 0.03s CPU 0.41s WALL ( 56 calls) Parallel routines fft_scatter : 7398.70s CPU 6417.69s WALL (19280467 calls) PWSCF : 6h28m CPU 5h17m WALL This run was terminated on: 12:11:40 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=