Program PWSCF v.5.4.0 starts on 29Mar2017 at 7:28:25 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 47 40 11 2509 1967 303 Max 49 41 12 2514 1994 312 Sum 3387 2885 831 180835 142465 22129 bravais-lattice index = 14 lattice parameter (alat) = 18.2646 a.u. unit-cell volume = 3494.6487 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 152.00 number of Kohn-Sham states= 182 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)= 18.264628 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.101978 celldm(5)= -0.101978 celldm(6)= -0.796043 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.796043 0.605240 0.000000 ) a(3) = ( -0.101978 -0.302620 0.947640 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.315252 0.527627 ) b(2) = ( 0.000000 1.652237 0.527627 ) b(3) = ( 0.000000 0.000000 1.055253 ) PseudoPot. # 1 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. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Te 6.00 127.60000 Te( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.1019785 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.3026200 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.1019785 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.3026200 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 36 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 0.3517510), wk = 0.0266667 k( 3) = ( 0.0000000 0.3304474 0.1055253), wk = 0.0266667 k( 4) = ( 0.0000000 0.3304474 0.4572763), wk = 0.0266667 k( 5) = ( 0.0000000 0.3304474 -0.2462257), wk = 0.0266667 k( 6) = ( 0.0000000 0.6608948 0.2110506), wk = 0.0266667 k( 7) = ( 0.0000000 0.6608948 0.5628016), wk = 0.0266667 k( 8) = ( 0.0000000 0.6608948 -0.1407004), wk = 0.0266667 k( 9) = ( 0.2000000 0.2630504 0.1055253), wk = 0.0266667 k( 10) = ( 0.2000000 0.2630504 0.4572763), wk = 0.0266667 k( 11) = ( 0.2000000 0.2630504 -0.2462257), wk = 0.0266667 k( 12) = ( 0.2000000 0.5934978 0.2110506), wk = 0.0266667 k( 13) = ( 0.2000000 0.5934978 0.5628016), wk = 0.0266667 k( 14) = ( 0.2000000 0.5934978 -0.1407004), wk = 0.0266667 k( 15) = ( 0.2000000 0.9239452 0.3165759), wk = 0.0266667 k( 16) = ( 0.2000000 0.9239452 0.6683270), wk = 0.0266667 k( 17) = ( 0.2000000 0.9239452 -0.0351751), wk = 0.0266667 k( 18) = ( 0.2000000 -0.3978445 -0.1055253), wk = 0.0266667 k( 19) = ( 0.2000000 -0.3978445 0.2462257), wk = 0.0266667 k( 20) = ( 0.2000000 -0.3978445 -0.4572763), wk = 0.0266667 k( 21) = ( 0.2000000 -0.0673971 0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.0673971 0.3517510), wk = 0.0533333 k( 23) = ( 0.4000000 0.5261007 0.2110506), wk = 0.0266667 k( 24) = ( 0.4000000 0.5261007 0.5628016), wk = 0.0266667 k( 25) = ( 0.4000000 0.5261007 -0.1407004), wk = 0.0266667 k( 26) = ( 0.4000000 0.8565481 0.3165759), wk = 0.0266667 k( 27) = ( 0.4000000 0.8565481 0.6683270), wk = 0.0266667 k( 28) = ( 0.4000000 0.8565481 -0.0351751), wk = 0.0266667 k( 29) = ( 0.4000000 1.1869955 0.4221012), wk = 0.0266667 k( 30) = ( 0.4000000 1.1869955 0.7738523), wk = 0.0266667 k( 31) = ( 0.4000000 1.1869955 0.0703502), wk = 0.0266667 k( 32) = ( 0.4000000 -0.1347941 0.0000000), wk = 0.0266667 k( 33) = ( 0.4000000 -0.1347941 0.3517510), wk = 0.0533333 k( 34) = ( 0.4000000 0.1956533 0.1055253), wk = 0.0266667 k( 35) = ( 0.4000000 0.1956533 0.4572763), wk = 0.0266667 k( 36) = ( 0.4000000 0.1956533 -0.2462257), wk = 0.0266667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0266667 k( 9) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0266667 k( 11) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0266667 k( 12) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 13) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 14) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0266667 k( 15) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0266667 k( 17) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0266667 k( 18) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667 k( 19) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0266667 k( 20) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 21) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0266667 k( 25) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0266667 k( 26) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0266667 k( 27) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0266667 k( 28) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0266667 k( 29) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 30) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0266667 k( 31) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0266667 k( 32) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 33) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 34) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 35) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0266667 k( 36) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0266667 Dense grid: 180835 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 142465 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.39 Mb ( 500, 182) NL pseudopotentials 2.08 Mb ( 250, 544) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 2512) G-vector shells 0.01 Mb ( 1211) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.55 Mb ( 500, 728) Each subspace H/S matrix 0.22 Mb ( 121, 121) Each matrix 3.02 Mb ( 544, 2, 182) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 151.98239, renormalised to 152.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 24.6 secs per-process dynamical memory: 11.4 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 = 1.47E-04, avg # of iterations = 6.6 total cpu time spent up to now is 157.9 secs total energy = -1160.32260385 Ry Harris-Foulkes estimate = -1160.46995760 Ry estimated scf accuracy < 0.21591519 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 4.3 total cpu time spent up to now is 233.2 secs total energy = -1160.33872371 Ry Harris-Foulkes estimate = -1160.46753607 Ry estimated scf accuracy < 0.26144937 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 3.6 total cpu time spent up to now is 296.7 secs total energy = -1160.32097866 Ry Harris-Foulkes estimate = -1160.49066206 Ry estimated scf accuracy < 4.54306039 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 2.6 total cpu time spent up to now is 354.8 secs total energy = -1160.34389403 Ry Harris-Foulkes estimate = -1160.46951290 Ry estimated scf accuracy < 3.56477026 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 2.4 total cpu time spent up to now is 411.3 secs total energy = -1160.40280024 Ry Harris-Foulkes estimate = -1160.41000402 Ry estimated scf accuracy < 0.03418709 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-05, avg # of iterations = 3.5 total cpu time spent up to now is 476.5 secs total energy = -1160.36039141 Ry Harris-Foulkes estimate = -1160.45325863 Ry estimated scf accuracy < 4.62549491 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-05, avg # of iterations = 3.1 total cpu time spent up to now is 539.8 secs total energy = -1160.40660937 Ry Harris-Foulkes estimate = -1160.41035730 Ry estimated scf accuracy < 0.02079533 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 1.1 total cpu time spent up to now is 588.9 secs total energy = -1160.40801471 Ry Harris-Foulkes estimate = -1160.40828291 Ry estimated scf accuracy < 0.00859990 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-06, avg # of iterations = 2.0 total cpu time spent up to now is 639.7 secs total energy = -1160.40811849 Ry Harris-Foulkes estimate = -1160.40828249 Ry estimated scf accuracy < 0.00417339 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-06, avg # of iterations = 2.8 total cpu time spent up to now is 692.3 secs total energy = -1160.40815771 Ry Harris-Foulkes estimate = -1160.40825030 Ry estimated scf accuracy < 0.00212397 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 2.0 total cpu time spent up to now is 743.7 secs total energy = -1160.40817015 Ry Harris-Foulkes estimate = -1160.40828177 Ry estimated scf accuracy < 0.00397714 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 2.8 total cpu time spent up to now is 796.6 secs total energy = -1160.40821541 Ry Harris-Foulkes estimate = -1160.40823332 Ry estimated scf accuracy < 0.00011763 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-08, avg # of iterations = 2.1 total cpu time spent up to now is 848.4 secs total energy = -1160.40822063 Ry Harris-Foulkes estimate = -1160.40822450 Ry estimated scf accuracy < 0.00007934 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 2.0 total cpu time spent up to now is 902.8 secs total energy = -1160.40821656 Ry Harris-Foulkes estimate = -1160.40823004 Ry estimated scf accuracy < 0.00052207 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 2.0 total cpu time spent up to now is 957.2 secs total energy = -1160.40822111 Ry Harris-Foulkes estimate = -1160.40822704 Ry estimated scf accuracy < 0.00025827 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1008.3 secs total energy = -1160.40821881 Ry Harris-Foulkes estimate = -1160.40822880 Ry estimated scf accuracy < 0.00043386 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1060.7 secs total energy = -1160.40822327 Ry Harris-Foulkes estimate = -1160.40822472 Ry estimated scf accuracy < 0.00001100 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1112.4 secs total energy = -1160.40822350 Ry Harris-Foulkes estimate = -1160.40822476 Ry estimated scf accuracy < 0.00001661 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1166.5 secs total energy = -1160.40822289 Ry Harris-Foulkes estimate = -1160.40822532 Ry estimated scf accuracy < 0.00009977 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1220.2 secs total energy = -1160.40822349 Ry Harris-Foulkes estimate = -1160.40822473 Ry estimated scf accuracy < 0.00005562 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1273.9 secs total energy = -1160.40822332 Ry Harris-Foulkes estimate = -1160.40822493 Ry estimated scf accuracy < 0.00007509 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1324.9 secs total energy = -1160.40822413 Ry Harris-Foulkes estimate = -1160.40822417 Ry estimated scf accuracy < 0.00000070 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1373.9 secs total energy = -1160.40822409 Ry Harris-Foulkes estimate = -1160.40822419 Ry estimated scf accuracy < 0.00000049 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1435.6 secs total energy = -1160.40822339 Ry Harris-Foulkes estimate = -1160.40822491 Ry estimated scf accuracy < 0.00007104 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1498.0 secs total energy = -1160.40822391 Ry Harris-Foulkes estimate = -1160.40822440 Ry estimated scf accuracy < 0.00002294 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-10, avg # of iterations = 2.2 total cpu time spent up to now is 1554.7 secs total energy = -1160.40822413 Ry Harris-Foulkes estimate = -1160.40822418 Ry estimated scf accuracy < 0.00000146 Ry iteration # 27 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1606.9 secs total energy = -1160.40822414 Ry Harris-Foulkes estimate = -1160.40822417 Ry estimated scf accuracy < 0.00000081 Ry iteration # 28 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1656.7 secs total energy = -1160.40822413 Ry Harris-Foulkes estimate = -1160.40822418 Ry estimated scf accuracy < 0.00000045 Ry iteration # 29 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1712.1 secs total energy = -1160.40822403 Ry Harris-Foulkes estimate = -1160.40822428 Ry estimated scf accuracy < 0.00001068 Ry iteration # 30 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1767.5 secs total energy = -1160.40822403 Ry Harris-Foulkes estimate = -1160.40822428 Ry estimated scf accuracy < 0.00001105 Ry iteration # 31 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1821.8 secs total energy = -1160.40822406 Ry Harris-Foulkes estimate = -1160.40822425 Ry estimated scf accuracy < 0.00000852 Ry iteration # 32 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1877.2 secs total energy = -1160.40822412 Ry Harris-Foulkes estimate = -1160.40822420 Ry estimated scf accuracy < 0.00000140 Ry iteration # 33 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1930.4 secs total energy = -1160.40822415 Ry Harris-Foulkes estimate = -1160.40822417 Ry estimated scf accuracy < 0.00000013 Ry iteration # 34 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1985.4 secs total energy = -1160.40822409 Ry Harris-Foulkes estimate = -1160.40822422 Ry estimated scf accuracy < 0.00000592 Ry iteration # 35 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2045.9 secs total energy = -1160.40822409 Ry Harris-Foulkes estimate = -1160.40822422 Ry estimated scf accuracy < 0.00000577 Ry iteration # 36 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2105.5 secs total energy = -1160.40822407 Ry Harris-Foulkes estimate = -1160.40822424 Ry estimated scf accuracy < 0.00000599 Ry iteration # 37 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2165.3 secs total energy = -1160.40822413 Ry Harris-Foulkes estimate = -1160.40822419 Ry estimated scf accuracy < 0.00000150 Ry iteration # 38 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2221.1 secs total energy = -1160.40822413 Ry Harris-Foulkes estimate = -1160.40822419 Ry estimated scf accuracy < 0.00000061 Ry iteration # 39 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 2.4 total cpu time spent up to now is 2279.1 secs total energy = -1160.40822410 Ry Harris-Foulkes estimate = -1160.40822421 Ry estimated scf accuracy < 0.00000442 Ry iteration # 40 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2339.4 secs total energy = -1160.40822406 Ry Harris-Foulkes estimate = -1160.40822426 Ry estimated scf accuracy < 0.00000871 Ry iteration # 41 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2400.4 secs total energy = -1160.40822404 Ry Harris-Foulkes estimate = -1160.40822427 Ry estimated scf accuracy < 0.00001035 Ry iteration # 42 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2460.0 secs total energy = -1160.40822413 Ry Harris-Foulkes estimate = -1160.40822418 Ry estimated scf accuracy < 0.00000087 Ry iteration # 43 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 2.1 total cpu time spent up to now is 2514.5 secs total energy = -1160.40822412 Ry Harris-Foulkes estimate = -1160.40822419 Ry estimated scf accuracy < 0.00000040 Ry iteration # 44 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2576.1 secs total energy = -1160.40822389 Ry Harris-Foulkes estimate = -1160.40822442 Ry estimated scf accuracy < 0.00002377 Ry iteration # 45 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2643.1 secs total energy = -1160.40822381 Ry Harris-Foulkes estimate = -1160.40822450 Ry estimated scf accuracy < 0.00003200 Ry iteration # 46 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2706.1 secs total energy = -1160.40822411 Ry Harris-Foulkes estimate = -1160.40822420 Ry estimated scf accuracy < 0.00000259 Ry iteration # 47 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2759.9 secs total energy = -1160.40822413 Ry Harris-Foulkes estimate = -1160.40822418 Ry estimated scf accuracy < 0.00000127 Ry iteration # 48 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 2.0 total cpu time spent up to now is 2814.3 secs total energy = -1160.40822412 Ry Harris-Foulkes estimate = -1160.40822419 Ry estimated scf accuracy < 0.00000070 Ry iteration # 49 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2875.7 secs total energy = -1160.40822396 Ry Harris-Foulkes estimate = -1160.40822435 Ry estimated scf accuracy < 0.00001739 Ry iteration # 50 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2937.2 secs total energy = -1160.40822394 Ry Harris-Foulkes estimate = -1160.40822437 Ry estimated scf accuracy < 0.00001879 Ry iteration # 51 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3000.9 secs total energy = -1160.40822392 Ry Harris-Foulkes estimate = -1160.40822439 Ry estimated scf accuracy < 0.00002155 Ry iteration # 52 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3064.6 secs total energy = -1160.40822406 Ry Harris-Foulkes estimate = -1160.40822426 Ry estimated scf accuracy < 0.00000285 Ry iteration # 53 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 2.7 total cpu time spent up to now is 3121.6 secs total energy = -1160.40822413 Ry Harris-Foulkes estimate = -1160.40822418 Ry estimated scf accuracy < 0.00000036 Ry iteration # 54 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3181.2 secs total energy = -1160.40822404 Ry Harris-Foulkes estimate = -1160.40822428 Ry estimated scf accuracy < 0.00001122 Ry iteration # 55 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3243.4 secs total energy = -1160.40822405 Ry Harris-Foulkes estimate = -1160.40822425 Ry estimated scf accuracy < 0.00000829 Ry iteration # 56 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3304.3 secs total energy = -1160.40822398 Ry Harris-Foulkes estimate = -1160.40822433 Ry estimated scf accuracy < 0.00001298 Ry iteration # 57 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3364.7 secs total energy = -1160.40822410 Ry Harris-Foulkes estimate = -1160.40822421 Ry estimated scf accuracy < 0.00000229 Ry iteration # 58 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3423.5 secs total energy = -1160.40822407 Ry Harris-Foulkes estimate = -1160.40822424 Ry estimated scf accuracy < 0.00000191 Ry iteration # 59 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3484.0 secs total energy = -1160.40822401 Ry Harris-Foulkes estimate = -1160.40822429 Ry estimated scf accuracy < 0.00001158 Ry iteration # 60 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3547.6 secs total energy = -1160.40822389 Ry Harris-Foulkes estimate = -1160.40822442 Ry estimated scf accuracy < 0.00002366 Ry iteration # 61 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3611.0 secs total energy = -1160.40822390 Ry Harris-Foulkes estimate = -1160.40822441 Ry estimated scf accuracy < 0.00002316 Ry iteration # 62 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3672.2 secs total energy = -1160.40822410 Ry Harris-Foulkes estimate = -1160.40822420 Ry estimated scf accuracy < 0.00000145 Ry iteration # 63 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 2.8 total cpu time spent up to now is 3728.6 secs total energy = -1160.40822409 Ry Harris-Foulkes estimate = -1160.40822421 Ry estimated scf accuracy < 0.00000075 Ry iteration # 64 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3795.7 secs total energy = -1160.40822358 Ry Harris-Foulkes estimate = -1160.40822470 Ry estimated scf accuracy < 0.00004965 Ry iteration # 65 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3869.4 secs total energy = -1160.40822292 Ry Harris-Foulkes estimate = -1160.40822541 Ry estimated scf accuracy < 0.00011635 Ry iteration # 66 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3939.5 secs total energy = -1160.40822403 Ry Harris-Foulkes estimate = -1160.40822427 Ry estimated scf accuracy < 0.00000823 Ry iteration # 67 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 4000.2 secs total energy = -1160.40822410 Ry Harris-Foulkes estimate = -1160.40822422 Ry estimated scf accuracy < 0.00000255 Ry iteration # 68 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 2.9 total cpu time spent up to now is 4058.2 secs total energy = -1160.40822408 Ry Harris-Foulkes estimate = -1160.40822422 Ry estimated scf accuracy < 0.00000138 Ry iteration # 69 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 4120.2 secs total energy = -1160.40822376 Ry Harris-Foulkes estimate = -1160.40822454 Ry estimated scf accuracy < 0.00003442 Ry iteration # 70 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 4187.0 secs total energy = -1160.40822377 Ry Harris-Foulkes estimate = -1160.40822454 Ry estimated scf accuracy < 0.00003449 Ry iteration # 71 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 4251.8 secs total energy = -1160.40822371 Ry Harris-Foulkes estimate = -1160.40822459 Ry estimated scf accuracy < 0.00004002 Ry iteration # 72 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 4317.2 secs total energy = -1160.40822396 Ry Harris-Foulkes estimate = -1160.40822436 Ry estimated scf accuracy < 0.00000544 Ry iteration # 73 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 4387.4 secs total energy = -1160.40822408 Ry Harris-Foulkes estimate = -1160.40822423 Ry estimated scf accuracy < 0.00000112 Ry iteration # 74 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 4450.1 secs total energy = -1160.40822387 Ry Harris-Foulkes estimate = -1160.40822444 Ry estimated scf accuracy < 0.00002610 Ry iteration # 75 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 4512.4 secs total energy = -1160.40822396 Ry Harris-Foulkes estimate = -1160.40822433 Ry estimated scf accuracy < 0.00001606 Ry iteration # 76 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 4578.4 secs total energy = -1160.40822380 Ry Harris-Foulkes estimate = -1160.40822450 Ry estimated scf accuracy < 0.00002646 Ry iteration # 77 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 4641.2 secs total energy = -1160.40822405 Ry Harris-Foulkes estimate = -1160.40822424 Ry estimated scf accuracy < 0.00000345 Ry iteration # 78 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 4703.4 secs total energy = -1160.40822393 Ry Harris-Foulkes estimate = -1160.40822438 Ry estimated scf accuracy < 0.00000557 Ry iteration # 79 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 4768.9 secs total energy = -1160.40822378 Ry Harris-Foulkes estimate = -1160.40822451 Ry estimated scf accuracy < 0.00003052 Ry iteration # 80 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 4838.5 secs total energy = -1160.40822340 Ry Harris-Foulkes estimate = -1160.40822491 Ry estimated scf accuracy < 0.00006718 Ry iteration # 81 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 4912.5 secs total energy = -1160.40822340 Ry Harris-Foulkes estimate = -1160.40822492 Ry estimated scf accuracy < 0.00006969 Ry iteration # 82 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 4979.0 secs total energy = -1160.40822403 Ry Harris-Foulkes estimate = -1160.40822427 Ry estimated scf accuracy < 0.00000295 Ry iteration # 83 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 5049.0 secs total energy = -1160.40822403 Ry Harris-Foulkes estimate = -1160.40822425 Ry estimated scf accuracy < 0.00000142 Ry iteration # 84 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 5118.6 secs total energy = -1160.40822294 Ry Harris-Foulkes estimate = -1160.40822529 Ry estimated scf accuracy < 0.00010461 Ry iteration # 85 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.9 total cpu time spent up to now is 5196.8 secs total energy = -1160.40822105 Ry Harris-Foulkes estimate = -1160.40822731 Ry estimated scf accuracy < 0.00029284 Ry iteration # 86 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.3 total cpu time spent up to now is 5274.6 secs total energy = -1160.40822379 Ry Harris-Foulkes estimate = -1160.40822447 Ry estimated scf accuracy < 0.00002449 Ry iteration # 87 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 5338.3 secs total energy = -1160.40822401 Ry Harris-Foulkes estimate = -1160.40822431 Ry estimated scf accuracy < 0.00000573 Ry iteration # 88 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 5401.8 secs total energy = -1160.40822399 Ry Harris-Foulkes estimate = -1160.40822430 Ry estimated scf accuracy < 0.00000334 Ry iteration # 89 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 5468.7 secs total energy = -1160.40822332 Ry Harris-Foulkes estimate = -1160.40822498 Ry estimated scf accuracy < 0.00007359 Ry iteration # 90 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 5540.7 secs total energy = -1160.40822344 Ry Harris-Foulkes estimate = -1160.40822487 Ry estimated scf accuracy < 0.00006522 Ry iteration # 91 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 5609.1 secs total energy = -1160.40822348 Ry Harris-Foulkes estimate = -1160.40822480 Ry estimated scf accuracy < 0.00005887 Ry iteration # 92 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 5682.6 secs total energy = -1160.40822378 Ry Harris-Foulkes estimate = -1160.40822453 Ry estimated scf accuracy < 0.00000935 Ry iteration # 93 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.5 total cpu time spent up to now is 5758.5 secs total energy = -1160.40822393 Ry Harris-Foulkes estimate = -1160.40822438 Ry estimated scf accuracy < 0.00000352 Ry iteration # 94 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 5829.3 secs total energy = -1160.40822339 Ry Harris-Foulkes estimate = -1160.40822493 Ry estimated scf accuracy < 0.00007090 Ry iteration # 95 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 5901.6 secs total energy = -1160.40822367 Ry Harris-Foulkes estimate = -1160.40822459 Ry estimated scf accuracy < 0.00004101 Ry iteration # 96 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 5972.0 secs total energy = -1160.40822340 Ry Harris-Foulkes estimate = -1160.40822488 Ry estimated scf accuracy < 0.00005747 Ry iteration # 97 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 6042.5 secs total energy = -1160.40822396 Ry Harris-Foulkes estimate = -1160.40822430 Ry estimated scf accuracy < 0.00000517 Ry iteration # 98 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.1 total cpu time spent up to now is 6117.2 secs total energy = -1160.40822364 Ry Harris-Foulkes estimate = -1160.40822467 Ry estimated scf accuracy < 0.00001392 Ry iteration # 99 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 6187.1 secs total energy = -1160.40822322 Ry Harris-Foulkes estimate = -1160.40822502 Ry estimated scf accuracy < 0.00007516 Ry iteration #100 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-11, avg # of iterations = 3.0 total cpu time spent up to now is 6261.7 secs total energy = -1160.40822224 Ry Harris-Foulkes estimate = -1160.40822601 Ry estimated scf accuracy < 0.00016752 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file TlTe.save init_run : 33.12s CPU 21.29s WALL ( 1 calls) electrons : 9001.97s CPU 6237.28s WALL ( 1 calls) Called by init_run: wfcinit : 31.44s CPU 20.30s WALL ( 1 calls) potinit : 0.23s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 6874.96s CPU 5140.88s WALL ( 101 calls) sum_band : 2040.02s CPU 1048.05s WALL ( 101 calls) v_of_rho : 4.07s CPU 2.08s WALL ( 101 calls) v_h : 0.24s CPU 0.12s WALL ( 101 calls) v_xc : 3.83s CPU 1.96s WALL ( 101 calls) newd : 72.89s CPU 39.45s WALL ( 101 calls) mix_rho : 4.70s CPU 2.42s WALL ( 101 calls) Called by c_bands: init_us_2 : 18.16s CPU 9.69s WALL ( 7308 calls) cegterg : 6579.92s CPU 4988.68s WALL ( 3636 calls) Called by sum_band: sum_band:bec : 240.87s CPU 122.21s WALL ( 3636 calls) addusdens : 14.87s CPU 9.71s WALL ( 101 calls) Called by *egterg: h_psi : 4953.12s CPU 3374.01s WALL ( 13780 calls) s_psi : 365.50s CPU 365.08s WALL ( 13780 calls) g_psi : 3.02s CPU 3.28s WALL ( 10108 calls) cdiaghg : 766.08s CPU 768.60s WALL ( 13708 calls) cegterg:over : 188.74s CPU 188.19s WALL ( 10108 calls) cegterg:upda : 126.39s CPU 125.83s WALL ( 10108 calls) cegterg:last : 53.88s CPU 53.72s WALL ( 3636 calls) cdiaghg:chol : 32.92s CPU 34.46s WALL ( 13708 calls) cdiaghg:inve : 26.90s CPU 26.78s WALL ( 13708 calls) cdiaghg:para : 59.29s CPU 60.22s WALL ( 27416 calls) Called by h_psi: h_psi:vloc : 4381.14s CPU 2817.46s WALL ( 13780 calls) h_psi:vnl : 560.67s CPU 548.67s WALL ( 13780 calls) add_vuspsi : 279.66s CPU 279.06s WALL ( 13780 calls) General routines calbec : 545.32s CPU 404.09s WALL ( 17416 calls) fft : 12.35s CPU 6.41s WALL ( 3133 calls) ffts : 2.14s CPU 1.09s WALL ( 808 calls) fftw : 5600.30s CPU 3403.81s WALL ( 8068420 calls) interpolate : 4.31s CPU 2.24s WALL ( 808 calls) davcio : 0.04s CPU 0.45s WALL ( 54 calls) Parallel routines fft_scatter : 2664.10s CPU 1857.83s WALL ( 8072361 calls) PWSCF : 2h30m CPU 1h44m WALL This run was terminated on: 9:12:51 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=