Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 30 8 2333 1019 159 Max 52 31 9 2339 1050 164 Sum 3729 2161 631 168257 74377 11653 bravais-lattice index = 14 lattice parameter (alat) = 12.0810 a.u. unit-cell volume = 1707.2902 (a.u.)^3 number of atoms/cell = 19 number of atomic types = 3 number of electrons = 156.00 number of Kohn-Sham states= 188 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 12.081006 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.138062 celldm(5)= -0.138062 celldm(6)= -0.138062 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.138062 0.990424 0.000000 ) a(3) = ( -0.138062 -0.158642 0.977636 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.139397 0.163840 ) b(2) = ( 0.000000 1.009669 0.163840 ) b(3) = ( 0.000000 0.000000 1.022876 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 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 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 O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) Te 6.00 127.60000 Te( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2557190), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5114380), wk = 0.0156250 k( 4) = ( 0.0000000 0.2524173 0.0409601), wk = 0.0312500 k( 5) = ( 0.0000000 0.2524173 0.2966791), wk = 0.0312500 k( 6) = ( 0.0000000 0.2524173 -0.4704779), wk = 0.0312500 k( 7) = ( 0.0000000 0.2524173 -0.2147589), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5048345 -0.0819202), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5048345 0.1737988), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5048345 -0.5933582), wk = 0.0156250 k( 11) = ( 0.2500000 0.0348492 0.0409601), wk = 0.0312500 k( 12) = ( 0.2500000 0.0348492 0.2966791), wk = 0.0312500 k( 13) = ( 0.2500000 0.0348492 -0.4704779), wk = 0.0312500 k( 14) = ( 0.2500000 0.0348492 -0.2147589), wk = 0.0312500 k( 15) = ( 0.2500000 0.2872665 0.0819202), wk = 0.0312500 k( 16) = ( 0.2500000 0.2872665 0.3376392), wk = 0.0312500 k( 17) = ( 0.2500000 0.2872665 -0.4295178), wk = 0.0312500 k( 18) = ( 0.2500000 0.2872665 -0.1737988), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4699853 -0.0409601), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4699853 0.2147589), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4699853 -0.5523981), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4699853 -0.2966791), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2175680 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2175680 0.2557190), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2175680 -0.5114380), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2175680 -0.2557190), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0696985 -0.0819202), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0696985 0.1737988), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0696985 -0.5933582), wk = 0.0156250 k( 30) = ( -0.5000000 0.1827188 -0.0409601), wk = 0.0312500 k( 31) = ( -0.5000000 0.1827188 0.2147589), wk = 0.0312500 k( 32) = ( -0.5000000 0.1827188 -0.5523981), wk = 0.0312500 k( 33) = ( -0.5000000 0.1827188 -0.2966791), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5745330 -0.1638404), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5745330 0.0918786), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5745330 -0.6752784), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 168257 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 74377 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 276, 188) NL pseudopotentials 0.85 Mb ( 138, 406) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2339) G-vector shells 0.02 Mb ( 2078) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.17 Mb ( 276, 752) Each subspace H/S matrix 0.24 Mb ( 125, 125) Each matrix 2.33 Mb ( 406, 2, 188) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 155.98787, renormalised to 156.00000 Starting wfc are 212 randomized atomic wfcs total cpu time spent up to now is 18.2 secs per-process dynamical memory: 80.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 54.7 secs total energy = -1112.23393590 Ry Harris-Foulkes estimate = -1116.59258538 Ry estimated scf accuracy < 5.67834523 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 3.5 total cpu time spent up to now is 110.1 secs total energy = -1113.64926871 Ry Harris-Foulkes estimate = -1117.93266336 Ry estimated scf accuracy < 9.55511610 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 4.0 total cpu time spent up to now is 161.0 secs total energy = -1114.81539875 Ry Harris-Foulkes estimate = -1115.68445951 Ry estimated scf accuracy < 31.33368259 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 2.0 total cpu time spent up to now is 199.8 secs total energy = -1115.24234046 Ry Harris-Foulkes estimate = -1115.52575462 Ry estimated scf accuracy < 4.34549757 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-03, avg # of iterations = 2.0 total cpu time spent up to now is 235.2 secs total energy = -1115.05193908 Ry Harris-Foulkes estimate = -1115.63806814 Ry estimated scf accuracy < 25.20586924 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-03, avg # of iterations = 2.0 total cpu time spent up to now is 269.9 secs total energy = -1115.44994648 Ry Harris-Foulkes estimate = -1115.45795937 Ry estimated scf accuracy < 0.12374833 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-05, avg # of iterations = 4.5 total cpu time spent up to now is 322.4 secs total energy = -1115.46017401 Ry Harris-Foulkes estimate = -1115.47975167 Ry estimated scf accuracy < 0.31730095 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-05, avg # of iterations = 2.0 total cpu time spent up to now is 361.9 secs total energy = -1115.46487667 Ry Harris-Foulkes estimate = -1115.47960303 Ry estimated scf accuracy < 0.32535043 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-05, avg # of iterations = 2.0 total cpu time spent up to now is 396.9 secs total energy = -1115.46955965 Ry Harris-Foulkes estimate = -1115.47115640 Ry estimated scf accuracy < 0.01501274 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 9.62E-06, avg # of iterations = 8.4 total cpu time spent up to now is 460.3 secs total energy = -1115.46812960 Ry Harris-Foulkes estimate = -1115.47239238 Ry estimated scf accuracy < 0.11537151 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-06, avg # of iterations = 2.0 total cpu time spent up to now is 498.1 secs total energy = -1115.46994348 Ry Harris-Foulkes estimate = -1115.47045720 Ry estimated scf accuracy < 0.00352491 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-06, avg # of iterations = 4.4 total cpu time spent up to now is 542.2 secs total energy = -1115.47008448 Ry Harris-Foulkes estimate = -1115.47045371 Ry estimated scf accuracy < 0.00230503 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 2.4 total cpu time spent up to now is 580.2 secs total energy = -1115.46989676 Ry Harris-Foulkes estimate = -1115.47062598 Ry estimated scf accuracy < 0.01656487 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 4.1 total cpu time spent up to now is 634.3 secs total energy = -1115.46861716 Ry Harris-Foulkes estimate = -1115.47190957 Ry estimated scf accuracy < 0.09184550 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 3.0 total cpu time spent up to now is 682.8 secs total energy = -1115.46968799 Ry Harris-Foulkes estimate = -1115.47093237 Ry estimated scf accuracy < 0.03393147 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 2.0 total cpu time spent up to now is 723.8 secs total energy = -1115.47027793 Ry Harris-Foulkes estimate = -1115.47033369 Ry estimated scf accuracy < 0.00038091 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 2.0 total cpu time spent up to now is 756.4 secs total energy = -1115.47030034 Ry Harris-Foulkes estimate = -1115.47030531 Ry estimated scf accuracy < 0.00003421 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-08, avg # of iterations = 3.0 total cpu time spent up to now is 804.0 secs total energy = -1115.47029021 Ry Harris-Foulkes estimate = -1115.47032230 Ry estimated scf accuracy < 0.00084442 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-08, avg # of iterations = 2.5 total cpu time spent up to now is 847.4 secs total energy = -1115.47030012 Ry Harris-Foulkes estimate = -1115.47030907 Ry estimated scf accuracy < 0.00015955 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-08, avg # of iterations = 2.6 total cpu time spent up to now is 887.2 secs total energy = -1115.47029550 Ry Harris-Foulkes estimate = -1115.47031416 Ry estimated scf accuracy < 0.00032089 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-08, avg # of iterations = 2.0 total cpu time spent up to now is 925.6 secs total energy = -1115.47030094 Ry Harris-Foulkes estimate = -1115.47031147 Ry estimated scf accuracy < 0.00022671 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-08, avg # of iterations = 2.0 total cpu time spent up to now is 963.7 secs total energy = -1115.47030561 Ry Harris-Foulkes estimate = -1115.47030656 Ry estimated scf accuracy < 0.00000333 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1007.5 secs total energy = -1115.47030565 Ry Harris-Foulkes estimate = -1115.47030683 Ry estimated scf accuracy < 0.00002887 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1045.1 secs total energy = -1115.47030586 Ry Harris-Foulkes estimate = -1115.47030652 Ry estimated scf accuracy < 0.00001479 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 2.2 total cpu time spent up to now is 1085.1 secs total energy = -1115.47030498 Ry Harris-Foulkes estimate = -1115.47030750 Ry estimated scf accuracy < 0.00006875 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 2.3 total cpu time spent up to now is 1122.3 secs total energy = -1115.47030559 Ry Harris-Foulkes estimate = -1115.47030652 Ry estimated scf accuracy < 0.00001519 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1168.9 secs total energy = -1115.47030471 Ry Harris-Foulkes estimate = -1115.47030782 Ry estimated scf accuracy < 0.00007058 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1217.0 secs total energy = -1115.47030504 Ry Harris-Foulkes estimate = -1115.47030739 Ry estimated scf accuracy < 0.00006429 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 2.9 total cpu time spent up to now is 1258.3 secs total energy = -1115.47030551 Ry Harris-Foulkes estimate = -1115.47030701 Ry estimated scf accuracy < 0.00003677 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1295.8 secs total energy = -1115.47030619 Ry Harris-Foulkes estimate = -1115.47030628 Ry estimated scf accuracy < 0.00000087 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1334.2 secs total energy = -1115.47030605 Ry Harris-Foulkes estimate = -1115.47030646 Ry estimated scf accuracy < 0.00001062 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1369.1 secs total energy = -1115.47030623 Ry Harris-Foulkes estimate = -1115.47030627 Ry estimated scf accuracy < 0.00000018 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1419.9 secs total energy = -1115.47030608 Ry Harris-Foulkes estimate = -1115.47030643 Ry estimated scf accuracy < 0.00000841 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1470.1 secs total energy = -1115.47030618 Ry Harris-Foulkes estimate = -1115.47030633 Ry estimated scf accuracy < 0.00000325 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 2.9 total cpu time spent up to now is 1513.3 secs total energy = -1115.47030622 Ry Harris-Foulkes estimate = -1115.47030629 Ry estimated scf accuracy < 0.00000146 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 2.9 total cpu time spent up to now is 1556.0 secs total energy = -1115.47030618 Ry Harris-Foulkes estimate = -1115.47030634 Ry estimated scf accuracy < 0.00000428 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 2.5 total cpu time spent up to now is 1600.6 secs total energy = -1115.47030625 Ry Harris-Foulkes estimate = -1115.47030627 Ry estimated scf accuracy < 0.00000065 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1635.9 secs total energy = -1115.47030624 Ry Harris-Foulkes estimate = -1115.47030628 Ry estimated scf accuracy < 0.00000120 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1673.9 secs total energy = -1115.47030622 Ry Harris-Foulkes estimate = -1115.47030628 Ry estimated scf accuracy < 0.00000109 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1724.4 secs total energy = -1115.47030607 Ry Harris-Foulkes estimate = -1115.47030644 Ry estimated scf accuracy < 0.00000978 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1773.3 secs total energy = -1115.47030622 Ry Harris-Foulkes estimate = -1115.47030630 Ry estimated scf accuracy < 0.00000174 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1809.9 secs total energy = -1115.47030624 Ry Harris-Foulkes estimate = -1115.47030628 Ry estimated scf accuracy < 0.00000070 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1848.7 secs total energy = -1115.47030625 Ry Harris-Foulkes estimate = -1115.47030627 Ry estimated scf accuracy < 0.00000039 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1883.5 secs total energy = -1115.47030624 Ry Harris-Foulkes estimate = -1115.47030628 Ry estimated scf accuracy < 0.00000074 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 2.2 total cpu time spent up to now is 1923.8 secs total energy = -1115.47030618 Ry Harris-Foulkes estimate = -1115.47030634 Ry estimated scf accuracy < 0.00000405 Ry iteration # 46 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 2.6 total cpu time spent up to now is 1967.0 secs total energy = -1115.47030621 Ry Harris-Foulkes estimate = -1115.47030630 Ry estimated scf accuracy < 0.00000216 Ry iteration # 47 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2016.6 secs total energy = -1115.47030595 Ry Harris-Foulkes estimate = -1115.47030657 Ry estimated scf accuracy < 0.00001744 Ry iteration # 48 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2067.4 secs total energy = -1115.47030604 Ry Harris-Foulkes estimate = -1115.47030648 Ry estimated scf accuracy < 0.00001220 Ry iteration # 49 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2117.0 secs total energy = -1115.47030617 Ry Harris-Foulkes estimate = -1115.47030635 Ry estimated scf accuracy < 0.00000483 Ry iteration # 50 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 2.2 total cpu time spent up to now is 2160.6 secs total energy = -1115.47030625 Ry Harris-Foulkes estimate = -1115.47030627 Ry estimated scf accuracy < 0.00000054 Ry iteration # 51 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2194.7 secs total energy = -1115.47030624 Ry Harris-Foulkes estimate = -1115.47030628 Ry estimated scf accuracy < 0.00000068 Ry iteration # 52 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2232.0 secs total energy = -1115.47030620 Ry Harris-Foulkes estimate = -1115.47030631 Ry estimated scf accuracy < 0.00000246 Ry iteration # 53 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2278.7 secs total energy = -1115.47030619 Ry Harris-Foulkes estimate = -1115.47030632 Ry estimated scf accuracy < 0.00000247 Ry iteration # 54 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 2.8 total cpu time spent up to now is 2321.0 secs total energy = -1115.47030622 Ry Harris-Foulkes estimate = -1115.47030630 Ry estimated scf accuracy < 0.00000166 Ry iteration # 55 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2357.4 secs total energy = -1115.47030621 Ry Harris-Foulkes estimate = -1115.47030630 Ry estimated scf accuracy < 0.00000206 Ry iteration # 56 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2405.1 secs total energy = -1115.47030615 Ry Harris-Foulkes estimate = -1115.47030638 Ry estimated scf accuracy < 0.00000642 Ry iteration # 57 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2450.4 secs total energy = -1115.47030623 Ry Harris-Foulkes estimate = -1115.47030629 Ry estimated scf accuracy < 0.00000161 Ry iteration # 58 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2485.7 secs total energy = -1115.47030622 Ry Harris-Foulkes estimate = -1115.47030629 Ry estimated scf accuracy < 0.00000196 Ry iteration # 59 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2523.6 secs total energy = -1115.47030618 Ry Harris-Foulkes estimate = -1115.47030630 Ry estimated scf accuracy < 0.00000215 Ry iteration # 60 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2576.4 secs total energy = -1115.47030566 Ry Harris-Foulkes estimate = -1115.47030685 Ry estimated scf accuracy < 0.00003260 Ry iteration # 61 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2627.7 secs total energy = -1115.47030604 Ry Harris-Foulkes estimate = -1115.47030647 Ry estimated scf accuracy < 0.00001025 Ry iteration # 62 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2676.6 secs total energy = -1115.47030611 Ry Harris-Foulkes estimate = -1115.47030641 Ry estimated scf accuracy < 0.00000752 Ry iteration # 63 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2726.9 secs total energy = -1115.47030621 Ry Harris-Foulkes estimate = -1115.47030630 Ry estimated scf accuracy < 0.00000187 Ry iteration # 64 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 2.7 total cpu time spent up to now is 2766.8 secs total energy = -1115.47030619 Ry Harris-Foulkes estimate = -1115.47030632 Ry estimated scf accuracy < 0.00000247 Ry iteration # 65 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2816.4 secs total energy = -1115.47030600 Ry Harris-Foulkes estimate = -1115.47030652 Ry estimated scf accuracy < 0.00001400 Ry iteration # 66 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2867.5 secs total energy = -1115.47030610 Ry Harris-Foulkes estimate = -1115.47030638 Ry estimated scf accuracy < 0.00000677 Ry iteration # 67 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2922.7 secs total energy = -1115.47030542 Ry Harris-Foulkes estimate = -1115.47030706 Ry estimated scf accuracy < 0.00004502 Ry iteration # 68 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2976.2 secs total energy = -1115.47030536 Ry Harris-Foulkes estimate = -1115.47030713 Ry estimated scf accuracy < 0.00004779 Ry iteration # 69 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3030.0 secs total energy = -1115.47030588 Ry Harris-Foulkes estimate = -1115.47030665 Ry estimated scf accuracy < 0.00001824 Ry iteration # 70 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3083.6 secs total energy = -1115.47030612 Ry Harris-Foulkes estimate = -1115.47030639 Ry estimated scf accuracy < 0.00000678 Ry iteration # 71 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3132.0 secs total energy = -1115.47030618 Ry Harris-Foulkes estimate = -1115.47030632 Ry estimated scf accuracy < 0.00000279 Ry iteration # 72 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3178.9 secs total energy = -1115.47030608 Ry Harris-Foulkes estimate = -1115.47030639 Ry estimated scf accuracy < 0.00000641 Ry iteration # 73 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3235.3 secs total energy = -1115.47030578 Ry Harris-Foulkes estimate = -1115.47030670 Ry estimated scf accuracy < 0.00002020 Ry iteration # 74 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3287.5 secs total energy = -1115.47030594 Ry Harris-Foulkes estimate = -1115.47030657 Ry estimated scf accuracy < 0.00001242 Ry iteration # 75 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3341.2 secs total energy = -1115.47030586 Ry Harris-Foulkes estimate = -1115.47030660 Ry estimated scf accuracy < 0.00001759 Ry iteration # 76 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3394.9 secs total energy = -1115.47030550 Ry Harris-Foulkes estimate = -1115.47030704 Ry estimated scf accuracy < 0.00004037 Ry iteration # 77 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3451.3 secs total energy = -1115.47030591 Ry Harris-Foulkes estimate = -1115.47030660 Ry estimated scf accuracy < 0.00001946 Ry iteration # 78 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3502.0 secs total energy = -1115.47030601 Ry Harris-Foulkes estimate = -1115.47030650 Ry estimated scf accuracy < 0.00001328 Ry iteration # 79 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3552.4 secs total energy = -1115.47030599 Ry Harris-Foulkes estimate = -1115.47030645 Ry estimated scf accuracy < 0.00000949 Ry iteration # 80 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.2 total cpu time spent up to now is 3606.8 secs total energy = -1115.47030437 Ry Harris-Foulkes estimate = -1115.47030794 Ry estimated scf accuracy < 0.00009500 Ry iteration # 81 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.8 total cpu time spent up to now is 3672.3 secs total energy = -1115.47030295 Ry Harris-Foulkes estimate = -1115.47030944 Ry estimated scf accuracy < 0.00016973 Ry iteration # 82 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 4.0 total cpu time spent up to now is 3736.8 secs total energy = -1115.47030406 Ry Harris-Foulkes estimate = -1115.47030852 Ry estimated scf accuracy < 0.00011539 Ry iteration # 83 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 4.0 total cpu time spent up to now is 3802.2 secs total energy = -1115.47030571 Ry Harris-Foulkes estimate = -1115.47030675 Ry estimated scf accuracy < 0.00002288 Ry iteration # 84 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3855.9 secs total energy = -1115.47030574 Ry Harris-Foulkes estimate = -1115.47030666 Ry estimated scf accuracy < 0.00001664 Ry iteration # 85 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3910.8 secs total energy = -1115.47030474 Ry Harris-Foulkes estimate = -1115.47030777 Ry estimated scf accuracy < 0.00007954 Ry iteration # 86 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3965.2 secs total energy = -1115.47030546 Ry Harris-Foulkes estimate = -1115.47030689 Ry estimated scf accuracy < 0.00003309 Ry iteration # 87 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.2 total cpu time spent up to now is 4026.4 secs total energy = -1115.47030241 Ry Harris-Foulkes estimate = -1115.47030984 Ry estimated scf accuracy < 0.00020153 Ry iteration # 88 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 4.0 total cpu time spent up to now is 4094.8 secs total energy = -1115.47030087 Ry Harris-Foulkes estimate = -1115.47031136 Ry estimated scf accuracy < 0.00027775 Ry iteration # 89 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 4.0 total cpu time spent up to now is 4163.1 secs total energy = -1115.47030409 Ry Harris-Foulkes estimate = -1115.47030838 Ry estimated scf accuracy < 0.00008070 Ry iteration # 90 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.7 total cpu time spent up to now is 4228.0 secs total energy = -1115.47030391 Ry Harris-Foulkes estimate = -1115.47030861 Ry estimated scf accuracy < 0.00012632 Ry iteration # 91 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4283.7 secs total energy = -1115.47030555 Ry Harris-Foulkes estimate = -1115.47030692 Ry estimated scf accuracy < 0.00003342 Ry iteration # 92 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 4339.7 secs total energy = -1115.47030534 Ry Harris-Foulkes estimate = -1115.47030685 Ry estimated scf accuracy < 0.00002827 Ry iteration # 93 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 4.0 total cpu time spent up to now is 4411.6 secs total energy = -1115.47030184 Ry Harris-Foulkes estimate = -1115.47031033 Ry estimated scf accuracy < 0.00020650 Ry iteration # 94 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 4.0 total cpu time spent up to now is 4482.1 secs total energy = -1115.47030313 Ry Harris-Foulkes estimate = -1115.47030925 Ry estimated scf accuracy < 0.00012809 Ry iteration # 95 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 4.0 total cpu time spent up to now is 4552.7 secs total energy = -1115.47030258 Ry Harris-Foulkes estimate = -1115.47030930 Ry estimated scf accuracy < 0.00015718 Ry iteration # 96 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 4.0 total cpu time spent up to now is 4627.0 secs total energy = -1115.47029991 Ry Harris-Foulkes estimate = -1115.47031263 Ry estimated scf accuracy < 0.00031257 Ry iteration # 97 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 4.0 total cpu time spent up to now is 4702.7 secs total energy = -1115.47030008 Ry Harris-Foulkes estimate = -1115.47031242 Ry estimated scf accuracy < 0.00035093 Ry iteration # 98 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 4.0 total cpu time spent up to now is 4773.0 secs total energy = -1115.47030327 Ry Harris-Foulkes estimate = -1115.47030914 Ry estimated scf accuracy < 0.00016066 Ry iteration # 99 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.2 total cpu time spent up to now is 4834.6 secs total energy = -1115.47030473 Ry Harris-Foulkes estimate = -1115.47030752 Ry estimated scf accuracy < 0.00005720 Ry iteration #100 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 4.0 total cpu time spent up to now is 4904.8 secs total energy = -1115.47029924 Ry Harris-Foulkes estimate = -1115.47031186 Ry estimated scf accuracy < 0.00031400 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Tl6TeO12.save init_run : 14.63s CPU 14.90s WALL ( 1 calls) electrons : 4850.28s CPU 4886.64s WALL ( 1 calls) Called by init_run: wfcinit : 14.05s CPU 14.25s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 4338.41s CPU 4369.99s WALL ( 100 calls) sum_band : 495.92s CPU 500.61s WALL ( 100 calls) v_of_rho : 0.90s CPU 0.89s WALL ( 101 calls) v_h : 0.10s CPU 0.10s WALL ( 101 calls) v_xc : 0.79s CPU 0.79s WALL ( 101 calls) newd : 13.51s CPU 13.54s WALL ( 101 calls) mix_rho : 0.95s CPU 0.95s WALL ( 100 calls) Called by c_bands: init_us_2 : 3.10s CPU 3.13s WALL ( 7236 calls) cegterg : 4288.51s CPU 4318.54s WALL ( 3600 calls) Called by sum_band: sum_band:bec : 39.26s CPU 39.41s WALL ( 3600 calls) addusdens : 8.46s CPU 8.47s WALL ( 100 calls) Called by *egterg: h_psi : 2369.18s CPU 2395.60s WALL ( 14204 calls) s_psi : 192.17s CPU 192.19s WALL ( 14204 calls) g_psi : 2.01s CPU 2.07s WALL ( 10568 calls) cdiaghg : 1359.29s CPU 1362.84s WALL ( 14168 calls) cegterg:over : 164.12s CPU 164.22s WALL ( 10568 calls) cegterg:upda : 89.71s CPU 89.51s WALL ( 10568 calls) cegterg:last : 37.30s CPU 37.36s WALL ( 3600 calls) cdiaghg:chol : 44.81s CPU 45.14s WALL ( 14168 calls) cdiaghg:inve : 38.28s CPU 38.13s WALL ( 14168 calls) cdiaghg:para : 85.48s CPU 86.19s WALL ( 28336 calls) Called by h_psi: h_psi:vloc : 2036.18s CPU 2062.17s WALL ( 14204 calls) h_psi:vnl : 330.01s CPU 330.41s WALL ( 14204 calls) add_vuspsi : 159.25s CPU 158.98s WALL ( 14204 calls) General routines calbec : 234.20s CPU 234.91s WALL ( 17804 calls) fft : 2.65s CPU 2.71s WALL ( 3123 calls) ffts : 0.54s CPU 0.48s WALL ( 804 calls) fftw : 2362.58s CPU 2391.81s WALL ( 8687468 calls) interpolate : 1.18s CPU 1.17s WALL ( 804 calls) davcio : 0.00s CPU 0.07s WALL ( 54 calls) Parallel routines fft_scatter : 1888.45s CPU 1912.55s WALL ( 8691395 calls) PWSCF : 1h21m CPU 1h21m WALL This run was terminated on: 9:54:57 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=