Program PWSCF v.5.2.0 starts on 13Jul2016 at 11:30:34 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 16 processors R & G space division: proc/nbgrp/npool/nimage = 16 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 IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE0 ( 6 4 8 4 0 0) EXX-fraction = 0.25 Any further DFT definition will be discarded Please, verify this is what you really want Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) EXX: setup a grid of 458 q-points centered on each k-point (k+q)-points: 0.0000000 0.0000000 0.0000000 1 1 0.0000000 0.0000000 0.0500000 2 1 0.0000000 0.0000000 0.1000000 3 1 0.0000000 0.0000000 0.1500000 4 1 0.0000000 0.0000000 0.2000000 5 1 0.0000000 0.0000000 0.2500000 6 1 0.0000000 0.0000000 0.3000000 7 1 0.0000000 0.0000000 0.3500000 8 1 0.0000000 0.0000000 0.4000000 9 1 0.0000000 0.0000000 0.4500000 10 1 0.0000000 0.0000000 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** 1 0.5125000 0.5125000 -0.4750000 ** 1 -0.5125000 -0.5125000 -0.4750000 ** 1 -0.5125000 0.5125000 -0.4750000 ** 1 0.4750000 -0.5125000 -0.5125000 ** 1 -0.4750000 -0.5125000 0.5125000 ** 1 0.4750000 0.5125000 0.5125000 ** 1 0.5000000 0.5000000 -0.5000000 ** 1 -0.5000000 -0.5000000 -0.5000000 ** 1 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 313 313 84 14725 14725 2046 Max 317 317 86 14726 14726 2048 Sum 5029 5029 1357 235601 235601 32743 bravais-lattice index = 2 lattice parameter (alat) = 24.6700 a.u. unit-cell volume = 3753.5954 (a.u.)^3 number of atoms/cell = 54 number of atomic types = 2 number of electrons = 216.00 number of Kohn-Sham states= 160 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry cutoff for Fock operator = 240.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE0 ( 6 4 8 4 0 0) EXX-fraction = 0.25 celldm(1)= 24.670000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for C read from file: /home/delta/workdir/qe/pseudo/C.pz-vbc.UPF MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 269 points, 1 beta functions with: l(1) = 0 PseudoPot. # 2 for Si read from file: /home/delta/workdir/qe/pseudo/Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential C 4.00 12.01000 C ( 1.00) Si 4.00 28.08600 Si( 1.00) 2 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0001670 -0.0002022 -0.0002022 ) 2 Si tau( 2) = ( 0.0838077 0.0834662 0.0834662 ) 3 C tau( 3) = ( -0.1671439 -0.0002534 0.1671087 ) 4 Si tau( 4) = ( -0.0835021 0.0834294 0.2507759 ) 5 C tau( 5) = ( -0.3344541 -0.0002914 0.3344188 ) 6 Si tau( 6) = ( -0.2508122 0.0833789 0.4180861 ) 7 C tau( 7) = ( 0.0001442 0.1671350 0.1671350 ) 8 Si tau( 8) = ( 0.0838563 0.2507746 0.2507746 ) 9 C tau( 9) = ( -0.1671668 0.1670838 0.3344459 ) 10 Si tau( 10) = ( -0.0834533 0.2507376 0.4180843 ) 11 C tau( 11) = ( -0.3344770 0.1670459 0.5017560 ) 12 Si tau( 12) = ( -0.2507633 0.2506869 0.5853943 ) 13 C tau( 13) = ( 0.0001936 0.3344441 0.3344441 ) 14 Si tau( 14) = ( 0.0838321 0.4181112 0.4181112 ) 15 C tau( 15) = ( -0.1671172 0.3343927 0.5017549 ) 16 Si tau( 16) = ( -0.0834776 0.4180744 0.5854209 ) 17 C tau( 17) = ( -0.3344272 0.3343545 0.6690649 ) 18 Si tau( 18) = ( -0.2507877 0.4180238 0.7527310 ) 19 C tau( 19) = ( -0.1671439 0.1671087 -0.0002534 ) 20 Si tau( 20) = ( -0.0835021 0.2507759 0.0834294 ) 21 C tau( 21) = ( -0.3344548 0.1670572 0.1670572 ) 22 Si tau( 22) = ( -0.2508119 0.2507391 0.2507391 ) 23 C tau( 23) = ( -0.5017648 0.1670190 0.3343671 ) 24 Si tau( 24) = ( -0.4181220 0.2506884 0.4180490 ) 25 C tau( 25) = ( -0.1671668 0.3344459 0.1670838 ) 26 Si tau( 26) = ( -0.0834533 0.4180843 0.2507376 ) 27 C tau( 27) = ( -0.3344778 0.3343945 0.3343945 ) 28 Si tau( 28) = ( -0.2507630 0.4180473 0.4180473 ) 29 C tau( 29) = ( -0.5017879 0.3343564 0.5017044 ) 30 Si tau( 30) = ( -0.4180729 0.4179964 0.5853571 ) 31 C tau( 31) = ( -0.1671172 0.5017549 0.3343927 ) 32 Si tau( 32) = ( -0.0834776 0.5854209 0.4180744 ) 33 C tau( 33) = ( -0.3344279 0.5017032 0.5017032 ) 34 Si tau( 34) = ( -0.2507874 0.5853840 0.5853840 ) 35 C tau( 35) = ( -0.5017377 0.5016648 0.6690130 ) 36 Si tau( 36) = ( -0.4180975 0.5853332 0.7526938 ) 37 C tau( 37) = ( -0.3344541 0.3344188 -0.0002914 ) 38 Si tau( 38) = ( -0.2508122 0.4180861 0.0833789 ) 39 C tau( 39) = ( -0.5017648 0.3343671 0.1670190 ) 40 Si tau( 40) = ( -0.4181220 0.4180490 0.2506884 ) 41 C tau( 41) = ( -0.6690748 0.3343287 0.3343287 ) 42 Si tau( 42) = ( -0.5854320 0.4179981 0.4179981 ) 43 C tau( 43) = ( -0.3344770 0.5017560 0.1670459 ) 44 Si tau( 44) = ( -0.2507633 0.5853943 0.2506869 ) 45 C tau( 45) = ( -0.5017879 0.5017044 0.3343564 ) 46 Si tau( 46) = ( -0.4180729 0.5853571 0.4179964 ) 47 C tau( 47) = ( -0.6690979 0.5016661 0.5016661 ) 48 Si tau( 48) = ( -0.5853826 0.5853060 0.5853060 ) 49 C tau( 49) = ( -0.3344272 0.6690649 0.3343545 ) 50 Si tau( 50) = ( -0.2507877 0.7527310 0.4180238 ) 51 C tau( 51) = ( -0.5017377 0.6690130 0.5016648 ) 52 Si tau( 52) = ( -0.4180975 0.7526938 0.5853332 ) 53 C tau( 53) = ( -0.6690476 0.6689745 0.6689745 ) 54 Si tau( 54) = ( -0.5854074 0.7526429 0.7526429 ) number of k points= 458 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 235601 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.56 Mb ( 1869, 160) NL pseudopotentials 3.85 Mb ( 1869, 135) Each V/rho on FFT grid 0.74 Mb ( 48600) Each G-vector array 0.11 Mb ( 14726) G-vector shells 0.01 Mb ( 1223) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.33 Mb ( 135, 160) Arrays for rho mixing 5.93 Mb ( 48600, 8) Initial potential from superposition of free atoms starting charge 215.98584, renormalised to 216.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 953.7 secs per-process dynamical memory: 29.6 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 2828.9 secs iteration # 2 ecut= 60.00 Ry beta=0.70 CG style diagonalization ethr = 5.50E-03, avg # of iterations = 3.6 total cpu time spent up to now is 4604.1 secs iteration # 3 ecut= 60.00 Ry beta=0.70 CG style diagonalization ethr = 1.78E-03, avg # of iterations = 3.5 total cpu time spent up to now is 6339.0 secs iteration # 4 ecut= 60.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.20E-05, avg # of iterations = 9.0 total cpu time spent up to now is 10681.4 secs iteration # 5 ecut= 60.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.20E-05, avg # of iterations = 4.0 total cpu time spent up to now is 12704.1 secs iteration # 6 ecut= 60.00 Ry beta=0.70 CG style diagonalization c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 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 c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues 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not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 1.79E-06, avg # of iterations = 4.9 total cpu time spent up to now is 15225.4 secs iteration # 7 ecut= 60.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.36E-08, avg # of iterations = 3.6 total cpu time spent up to now is 16978.3 secs iteration # 8 ecut= 60.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.36E-08, avg # of iterations = 3.2 total cpu time spent up to now is 18606.2 secs iteration # 9 ecut= 60.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 3.70E-09, avg # of iterations = 3.5 total cpu time spent up to now is 20339.5 secs iteration # 10 ecut= 60.00 Ry beta=0.70 CG style diagonalization ethr = 7.75E-11, avg # of iterations = 3.8 total cpu time spent up to now is 22222.1 secs iteration # 11 ecut= 60.00 Ry beta=0.70 CG style diagonalization ethr = 6.51E-11, avg # of iterations = 3.3 total cpu time spent up to now is 23874.5 secs iteration # 12 ecut= 60.00 Ry beta=0.70 CG style diagonalization ethr = 6.24E-12, avg # of iterations = 3.4 total cpu time spent up to now is 25575.4 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied, lowest unoccupied level (ev): 9.3814 10.8579 convergence has been achieved in 12 iterations