Program PWSCF v.5.0.2 (svn rev. 9656) starts on 25Dec2014 at 15:33:35 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.php Parallel version (MPI & OpenMP), running on 32 processor cores Number of MPI processes: 32 Threads/MPI process: 1 R & G space division: proc/nbgrp/npool/nimage = 32 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 Waiting for input... Reading input from standard input file Si.pz-n-kjpaw_psl.0.1.UPF: wavefunction(s) 3S renormalized file C.pz-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Found symmetry operation: I + ( -0.5000 -0.5000 0.0000) This is a supercell, fractional translations are disabled Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 101 46 13 5345 1644 253 Max 102 47 14 5349 1664 258 Sum 3237 1473 423 171111 52921 8187 bravais-lattice index = 8 lattice parameter (alat) = 5.7819 a.u. unit-cell volume = 546.7010 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 700.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 nstep = 50 celldm(1)= 5.781870 celldm(2)= 1.732051 celldm(3)= 1.632993 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.732051 0.000000 ) a(3) = ( 0.000000 0.000000 1.632993 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 0.577350 0.000000 ) b(3) = ( 0.000000 0.000000 0.612372 ) PseudoPot. # 1 for Si read from file: /u/annakuz/espresso/pseudo/Si.pz-n-kjpaw_psl.0.1.UPF MD5 check sum: 39d85f6d7c0899aba58824f54593099f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1141 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /u/annakuz/espresso/pseudo/C.pz-n-kjpaw_psl.0.1.UPF MD5 check sum: 2161b746dfec4313d3d835e0c573a484 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.0000000 0.0000000 0.6123724 ) 3 Si tau( 3) = ( 0.5000000 0.8660254 0.0000000 ) 4 C tau( 4) = ( 0.5000000 0.8660254 0.6123724 ) 5 Si tau( 5) = ( 0.5000000 0.2886751 0.8164966 ) 6 C tau( 6) = ( 0.5000000 0.2886751 1.4288690 ) 7 Si tau( 7) = ( 1.0000000 1.1547005 0.8164966 ) 8 C tau( 8) = ( 1.0000000 1.1547005 1.4288690 ) number of k points= 288 gaussian smearing, width (Ry)= 0.0300 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 171111 G-vectors FFT dimensions: ( 50, 90, 80) Smooth grid: 52921 G-vectors FFT dimensions: ( 36, 60, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 219, 20) NL pseudopotentials 0.21 Mb ( 219, 64) Each V/rho on FFT grid 0.21 Mb ( 13500) Each G-vector array 0.04 Mb ( 5349) G-vector shells 0.04 Mb ( 5349) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.27 Mb ( 219, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.02 Mb ( 64, 20) Arrays for rho mixing 1.65 Mb ( 13500, 8) Initial potential from superposition of free atoms starting charge 31.99786, renormalised to 32.00000 Starting wfc are 32 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 11.4 secs per-process dynamical memory: 7.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 39.4 secs total energy = -249.32228159 Ry Harris-Foulkes estimate = -250.62190628 Ry estimated scf accuracy < 1.87336288 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-03, avg # of iterations = 3.1 total cpu time spent up to now is 66.1 secs total energy = -249.86351120 Ry Harris-Foulkes estimate = -250.30782846 Ry estimated scf accuracy < 0.82143967 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-03, avg # of iterations = 1.9 total cpu time spent up to now is 83.6 secs total energy = -249.90079792 Ry Harris-Foulkes estimate = -249.94888351 Ry estimated scf accuracy < 0.06718144 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 4.3 total cpu time spent up to now is 116.9 secs total energy = -250.03979720 Ry Harris-Foulkes estimate = -250.09653528 Ry estimated scf accuracy < 0.21029003 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 1.1 total cpu time spent up to now is 133.2 secs total energy = -249.97748005 Ry Harris-Foulkes estimate = -250.04360360 Ry estimated scf accuracy < 0.10107813 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 3.5 total cpu time spent up to now is 161.0 secs total energy = -250.02448186 Ry Harris-Foulkes estimate = -250.04013736 Ry estimated scf accuracy < 0.03907120 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 1.0 total cpu time spent up to now is 177.0 secs total energy = -250.02422411 Ry Harris-Foulkes estimate = -250.02628730 Ry estimated scf accuracy < 0.00987882 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-05, avg # of iterations = 3.2 total cpu time spent up to now is 199.0 secs total energy = -250.02585628 Ry Harris-Foulkes estimate = -250.02639585 Ry estimated scf accuracy < 0.00225458 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-06, avg # of iterations = 3.7 total cpu time spent up to now is 223.9 secs total energy = -250.02760200 Ry Harris-Foulkes estimate = -250.02722508 Ry estimated scf accuracy < 0.00007316 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.29E-07, avg # of iterations = 4.1 total cpu time spent up to now is 256.2 secs total energy = -250.02808255 Ry Harris-Foulkes estimate = -250.02780007 Ry estimated scf accuracy < 0.00168735 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-07, avg # of iterations = 3.1 total cpu time spent up to now is 276.6 secs total energy = -250.02728055 Ry Harris-Foulkes estimate = -250.02809545 Ry estimated scf accuracy < 0.00241621 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-07, avg # of iterations = 3.8 total cpu time spent up to now is 308.4 secs total energy = -250.02728695 Ry Harris-Foulkes estimate = -250.02740467 Ry estimated scf accuracy < 0.00051271 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-07, avg # of iterations = 1.8 total cpu time spent up to now is 325.8 secs total energy = -250.02725009 Ry Harris-Foulkes estimate = -250.02729427 Ry estimated scf accuracy < 0.00027092 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-07, avg # of iterations = 3.2 total cpu time spent up to now is 347.6 secs total energy = -250.02726394 Ry Harris-Foulkes estimate = -250.02726393 Ry estimated scf accuracy < 0.00011976 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-07, avg # of iterations = 1.0 total cpu time spent up to now is 363.6 secs total energy = -250.02728594 Ry Harris-Foulkes estimate = -250.02726555 Ry estimated scf accuracy < 0.00011397 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-07, avg # of iterations = 1.0 total cpu time spent up to now is 379.5 secs total energy = -250.02717442 Ry Harris-Foulkes estimate = -250.02728702 Ry estimated scf accuracy < 0.00015417 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-07, avg # of iterations = 3.8 total cpu time spent up to now is 409.1 secs total energy = -250.02721834 Ry Harris-Foulkes estimate = -250.02729051 Ry estimated scf accuracy < 0.00014544 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-07, avg # of iterations = 4.0 total cpu time spent up to now is 432.3 secs total energy = -250.02723577 Ry Harris-Foulkes estimate = -250.02723573 Ry estimated scf accuracy < 0.00000755 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-08, avg # of iterations = 4.0 total cpu time spent up to now is 457.6 secs total energy = -250.02724293 Ry Harris-Foulkes estimate = -250.02724150 Ry estimated scf accuracy < 0.00000193 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-09, avg # of iterations = 1.7 total cpu time spent up to now is 474.7 secs total energy = -250.02724291 Ry Harris-Foulkes estimate = -250.02724308 Ry estimated scf accuracy < 0.00000463 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-09, avg # of iterations = 1.0 total cpu time spent up to now is 490.7 secs total energy = -250.02724253 Ry Harris-Foulkes estimate = -250.02724294 Ry estimated scf accuracy < 0.00000428 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-09, avg # of iterations = 1.0 total cpu time spent up to now is 507.4 secs total energy = -250.02724283 Ry Harris-Foulkes estimate = -250.02724255 Ry estimated scf accuracy < 0.00000374 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-09, avg # of iterations = 1.0 total cpu time spent up to now is 523.3 secs total energy = -250.02725209 Ry Harris-Foulkes estimate = -250.02724284 Ry estimated scf accuracy < 0.00000427 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-09, avg # of iterations = 4.0 total cpu time spent up to now is 554.4 secs total energy = -250.02724215 Ry Harris-Foulkes estimate = -250.02725602 Ry estimated scf accuracy < 0.00004164 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-09, avg # of iterations = 3.7 total cpu time spent up to now is 583.8 secs total energy = -250.02724569 Ry Harris-Foulkes estimate = -250.02724476 Ry estimated scf accuracy < 0.00000789 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-09, avg # of iterations = 1.0 total cpu time spent up to now is 599.7 secs total energy = -250.02724542 Ry Harris-Foulkes estimate = -250.02724571 Ry estimated scf accuracy < 0.00000971 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-09, avg # of iterations = 1.0 total cpu time spent up to now is 615.6 secs total energy = -250.02724438 Ry Harris-Foulkes estimate = -250.02724542 Ry estimated scf accuracy < 0.00000913 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-09, avg # of iterations = 1.0 total cpu time spent up to now is 631.5 secs total energy = -250.02724559 Ry Harris-Foulkes estimate = -250.02724440 Ry estimated scf accuracy < 0.00000732 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-09, avg # of iterations = 1.0 total cpu time spent up to now is 647.4 secs total energy = -250.02724069 Ry Harris-Foulkes estimate = -250.02724567 Ry estimated scf accuracy < 0.00001156 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-09, avg # of iterations = 3.0 total cpu time spent up to now is 673.6 secs total energy = -250.02724062 Ry Harris-Foulkes estimate = -250.02724161 Ry estimated scf accuracy < 0.00000133 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-09, avg # of iterations = 3.4 total cpu time spent up to now is 702.0 secs total energy = -250.02724088 Ry Harris-Foulkes estimate = -250.02724197 Ry estimated scf accuracy < 0.00000214 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-09, avg # of iterations = 2.6 total cpu time spent up to now is 721.2 secs total energy = -250.02724099 Ry Harris-Foulkes estimate = -250.02724109 Ry estimated scf accuracy < 0.00000023 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-10, avg # of iterations = 4.0 total cpu time spent up to now is 748.9 secs total energy = -250.02724124 Ry Harris-Foulkes estimate = -250.02724125 Ry estimated scf accuracy < 0.00000006 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 1.4 total cpu time spent up to now is 765.6 secs total energy = -250.02724123 Ry Harris-Foulkes estimate = -250.02724125 Ry estimated scf accuracy < 0.00000005 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-10, avg # of iterations = 1.0 total cpu time spent up to now is 781.5 secs total energy = -250.02724123 Ry Harris-Foulkes estimate = -250.02724123 Ry estimated scf accuracy < 0.00000001 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-11, avg # of iterations = 2.8 total cpu time spent up to now is 801.1 secs total energy = -250.02724123 Ry Harris-Foulkes estimate = -250.02724123 Ry estimated scf accuracy < 7.1E-09 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-11, avg # of iterations = 1.1 total cpu time spent up to now is 817.3 secs total energy = -250.02724123 Ry Harris-Foulkes estimate = -250.02724123 Ry estimated scf accuracy < 7.3E-09 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-11, avg # of iterations = 1.7 total cpu time spent up to now is 834.5 secs total energy = -250.02724123 Ry Harris-Foulkes estimate = -250.02724123 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.99E-12, avg # of iterations = 3.0 total cpu time spent up to now is 858.8 secs total energy = -250.02724123 Ry Harris-Foulkes estimate = -250.02724123 Ry estimated scf accuracy < 6.9E-11 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-13, avg # of iterations = 3.9 total cpu time spent up to now is 884.5 secs total energy = -250.02724123 Ry Harris-Foulkes estimate = -250.02724123 Ry estimated scf accuracy < 2.8E-12 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.1 total cpu time spent up to now is 906.9 secs total energy = -250.02724123 Ry Harris-Foulkes estimate = -250.02724123 Ry estimated scf accuracy < 2.2E-11 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 922.9 secs total energy = -250.02724123 Ry Harris-Foulkes estimate = -250.02724123 Ry estimated scf accuracy < 8.9E-12 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 938.8 secs total energy = -250.02724123 Ry Harris-Foulkes estimate = -250.02724123 Ry estimated scf accuracy < 1.2E-11 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 954.7 secs total energy = -250.02724123 Ry Harris-Foulkes estimate = -250.02724123 Ry estimated scf accuracy < 6.7E-12 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 971.8 secs total energy = -250.02724123 Ry Harris-Foulkes estimate = -250.02724123 Ry estimated scf accuracy < 7.1E-12 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 987.7 secs total energy = -250.02724123 Ry Harris-Foulkes estimate = -250.02724123 Ry estimated scf accuracy < 3.5E-12 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 1003.6 secs total energy = -250.02724123 Ry Harris-Foulkes estimate = -250.02724123 Ry estimated scf accuracy < 4.0E-12 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 1019.4 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 10.7907 ev ! total energy = -250.02724123 Ry Harris-Foulkes estimate = -250.02724123 Ry estimated scf accuracy < 1.0E-13 Ry total all-electron energy = -2614.977838 Ry The total energy is the sum of the following terms: one-electron contribution = 25.07707300 Ry hartree contribution = 9.31663066 Ry xc contribution = -41.74460823 Ry ewald contribution = -84.20141854 Ry one-center paw contrib. = -158.47491791 Ry smearing contrib. (-TS) = -0.00000021 Ry convergence has been achieved in 48 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 -0.00000047 -0.00502154 atom 2 type 2 force = 0.00000000 -0.00000018 0.00502151 atom 3 type 1 force = 0.00000000 -0.00000046 -0.00502155 atom 4 type 2 force = 0.00000000 -0.00000018 0.00502151 atom 5 type 1 force = 0.00000000 0.00000047 -0.00502156 atom 6 type 2 force = 0.00000000 0.00000017 0.00502160 atom 7 type 1 force = 0.00000000 0.00000047 -0.00502155 atom 8 type 2 force = 0.00000000 0.00000019 0.00502158 Total force = 0.014203 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 3.85 -0.00005201 0.00000000 0.00000000 -7.65 0.00 0.00 0.00000000 -0.00005202 0.00000000 0.00 -7.65 0.00 0.00000000 0.00000000 0.00018262 0.00 0.00 26.86 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 enthalpy new = -250.0272412281 Ry new trust radius = 0.0213494509 bohr new conv_thr = 1.0E-12 Ry new unit-cell volume = 547.76961 a.u.^3 ( 81.17108 Ang^3 ) CELL_PARAMETERS (alat= 5.78186970) 0.998699765 0.000000000 0.000000000 0.000000000 1.729798411 0.000000001 0.000000000 0.000000001 1.640448479 ATOMIC_POSITIONS (crystal) Si 0.000000000 -0.000000047 -0.000531844 C 0.000000000 -0.000000018 0.375531840 Si 0.500000000 0.499999954 -0.000531845 C 0.500000000 0.499999982 0.375531841 Si 0.500000000 0.166666714 0.499468154 C 0.500000000 0.166666684 0.875531850 Si 1.000000000 0.666666714 0.499468155 C 1.000000000 0.666666686 0.875531848 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 32.06242, renormalised to 32.00000 total cpu time spent up to now is 1027.9 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.4 total cpu time spent up to now is 1062.3 secs total energy = -250.02741748 Ry Harris-Foulkes estimate = -250.06102444 Ry estimated scf accuracy < 0.00021410 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-07, avg # of iterations = 3.2 total cpu time spent up to now is 1089.6 secs total energy = -250.02750553 Ry Harris-Foulkes estimate = -250.02759885 Ry estimated scf accuracy < 0.00019608 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1107.4 secs total energy = -250.02749544 Ry Harris-Foulkes estimate = -250.02751877 Ry estimated scf accuracy < 0.00003351 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 4.0 total cpu time spent up to now is 1139.0 secs total energy = -250.02753373 Ry Harris-Foulkes estimate = -250.02754620 Ry estimated scf accuracy < 0.00004383 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1157.6 secs total energy = -250.02752308 Ry Harris-Foulkes estimate = -250.02753466 Ry estimated scf accuracy < 0.00001963 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1184.1 secs total energy = -250.02753231 Ry Harris-Foulkes estimate = -250.02753447 Ry estimated scf accuracy < 0.00000560 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 1.3 total cpu time spent up to now is 1200.7 secs total energy = -250.02753208 Ry Harris-Foulkes estimate = -250.02753261 Ry estimated scf accuracy < 0.00000201 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-09, avg # of iterations = 1.1 total cpu time spent up to now is 1216.9 secs total energy = -250.02753194 Ry Harris-Foulkes estimate = -250.02753220 Ry estimated scf accuracy < 0.00000096 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-09, avg # of iterations = 3.5 total cpu time spent up to now is 1242.6 secs total energy = -250.02753231 Ry Harris-Foulkes estimate = -250.02753232 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 4.0 total cpu time spent up to now is 1276.3 secs total energy = -250.02753234 Ry Harris-Foulkes estimate = -250.02753235 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1293.4 secs total energy = -250.02753233 Ry Harris-Foulkes estimate = -250.02753234 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1309.4 secs total energy = -250.02753234 Ry Harris-Foulkes estimate = -250.02753234 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1325.3 secs total energy = -250.02753233 Ry Harris-Foulkes estimate = -250.02753234 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 3.3 total cpu time spent up to now is 1351.3 secs total energy = -250.02753233 Ry Harris-Foulkes estimate = -250.02753233 Ry estimated scf accuracy < 4.6E-10 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-12, avg # of iterations = 3.5 total cpu time spent up to now is 1379.8 secs total energy = -250.02753233 Ry Harris-Foulkes estimate = -250.02753233 Ry estimated scf accuracy < 4.8E-09 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-12, avg # of iterations = 2.3 total cpu time spent up to now is 1398.7 secs total energy = -250.02753233 Ry Harris-Foulkes estimate = -250.02753233 Ry estimated scf accuracy < 7.0E-09 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-12, avg # of iterations = 3.1 total cpu time spent up to now is 1426.3 secs total energy = -250.02753233 Ry Harris-Foulkes estimate = -250.02753233 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-12, avg # of iterations = 4.0 total cpu time spent up to now is 1457.0 secs total energy = -250.02753233 Ry Harris-Foulkes estimate = -250.02753233 Ry estimated scf accuracy < 8.3E-10 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-12, avg # of iterations = 1.0 total cpu time spent up to now is 1472.9 secs total energy = -250.02753233 Ry Harris-Foulkes estimate = -250.02753233 Ry estimated scf accuracy < 3.0E-10 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-13, avg # of iterations = 3.0 total cpu time spent up to now is 1498.1 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 10.7665 ev ! total energy = -250.02753233 Ry Harris-Foulkes estimate = -250.02753233 Ry estimated scf accuracy < 8.6E-13 Ry total all-electron energy = -2614.978129 Ry The total energy is the sum of the following terms: one-electron contribution = 25.00772450 Ry hartree contribution = 9.31849673 Ry xc contribution = -41.73175213 Ry ewald contribution = -84.14801730 Ry one-center paw contrib. = -158.47398394 Ry smearing contrib. (-TS) = -0.00000019 Ry convergence has been achieved in 20 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 -0.00000053 0.00124949 atom 2 type 2 force = 0.00000000 0.00000018 -0.00124946 atom 3 type 1 force = 0.00000000 -0.00000053 0.00124946 atom 4 type 2 force = 0.00000000 0.00000011 -0.00124947 atom 5 type 1 force = 0.00000000 0.00000053 0.00124941 atom 6 type 2 force = 0.00000000 -0.00000011 -0.00124944 atom 7 type 1 force = 0.00000000 0.00000053 0.00124945 atom 8 type 2 force = 0.00000000 -0.00000017 -0.00124943 Total force = 0.003534 Total SCF correction = 0.000001 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.56 0.00001050 0.00000000 0.00000000 1.55 0.00 0.00 0.00000000 0.00001050 0.00000000 0.00 1.55 0.00 0.00000000 0.00000000 -0.00003236 0.00 0.00 -4.76 number of scf cycles = 2 number of bfgs steps = 1 enthalpy old = -250.0272412281 Ry enthalpy new = -250.0275323293 Ry CASE: enthalpy_new < enthalpy_old new trust radius = 0.0031196207 bohr new conv_thr = 1.2E-14 Ry new unit-cell volume = 547.64431 a.u.^3 ( 81.15251 Ang^3 ) CELL_PARAMETERS (alat= 5.78186970) 0.998918439 0.000000000 0.000000000 0.000000000 1.730177232 0.000000000 0.000000000 0.000000000 1.639355189 ATOMIC_POSITIONS (crystal) Si 0.000000000 -0.000000091 -0.000421399 C 0.000000000 -0.000000003 0.375421398 Si 0.500000000 0.499999909 -0.000421402 C 0.500000000 0.499999991 0.375421397 Si 0.500000000 0.166666758 0.499578593 C 0.500000000 0.166666675 0.875421409 Si 1.000000000 0.666666758 0.499578597 C 1.000000000 0.666666671 0.875421408 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential NEW k-points: (use verbosity='high' to print them) extrapolated charge 31.99268, renormalised to 32.00000 total cpu time spent up to now is 1506.3 secs per-process dynamical memory: 16.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 3.6 total cpu time spent up to now is 1552.8 secs total energy = -250.02754249 Ry Harris-Foulkes estimate = -250.02365037 Ry estimated scf accuracy < 0.00000514 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1581.1 secs total energy = -250.02754389 Ry Harris-Foulkes estimate = -250.02754534 Ry estimated scf accuracy < 0.00000270 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-09, avg # of iterations = 1.8 total cpu time spent up to now is 1598.4 secs total energy = -250.02754404 Ry Harris-Foulkes estimate = -250.02754418 Ry estimated scf accuracy < 0.00000020 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-10, avg # of iterations = 4.0 total cpu time spent up to now is 1630.0 secs total energy = -250.02754446 Ry Harris-Foulkes estimate = -250.02754458 Ry estimated scf accuracy < 0.00000044 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1646.6 secs total energy = -250.02754433 Ry Harris-Foulkes estimate = -250.02754447 Ry estimated scf accuracy < 0.00000021 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1672.4 secs total energy = -250.02754444 Ry Harris-Foulkes estimate = -250.02754445 Ry estimated scf accuracy < 0.00000006 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1688.3 secs total energy = -250.02754442 Ry Harris-Foulkes estimate = -250.02754444 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-11, avg # of iterations = 2.8 total cpu time spent up to now is 1711.7 secs total energy = -250.02754443 Ry Harris-Foulkes estimate = -250.02754443 Ry estimated scf accuracy < 4.9E-09 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-11, avg # of iterations = 1.8 total cpu time spent up to now is 1729.1 secs total energy = -250.02754443 Ry Harris-Foulkes estimate = -250.02754443 Ry estimated scf accuracy < 2.9E-09 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-12, avg # of iterations = 2.2 total cpu time spent up to now is 1747.7 secs total energy = -250.02754443 Ry Harris-Foulkes estimate = -250.02754443 Ry estimated scf accuracy < 5.4E-10 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-12, avg # of iterations = 2.8 total cpu time spent up to now is 1767.5 secs total energy = -250.02754443 Ry Harris-Foulkes estimate = -250.02754443 Ry estimated scf accuracy < 5.7E-10 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-12, avg # of iterations = 1.0 total cpu time spent up to now is 1783.4 secs total energy = -250.02754443 Ry Harris-Foulkes estimate = -250.02754443 Ry estimated scf accuracy < 1.0E-09 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-12, avg # of iterations = 1.0 total cpu time spent up to now is 1799.4 secs total energy = -250.02754443 Ry Harris-Foulkes estimate = -250.02754443 Ry estimated scf accuracy < 6.1E-10 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-12, avg # of iterations = 3.0 total cpu time spent up to now is 1826.3 secs total energy = -250.02754443 Ry Harris-Foulkes estimate = -250.02754443 Ry estimated scf accuracy < 7.5E-10 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-12, avg # of iterations = 1.0 total cpu time spent up to now is 1842.2 secs total energy = -250.02754443 Ry Harris-Foulkes estimate = -250.02754443 Ry estimated scf accuracy < 6.9E-10 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-12, avg # of iterations = 1.0 total cpu time spent up to now is 1858.2 secs total energy = -250.02754443 Ry Harris-Foulkes estimate = -250.02754443 Ry estimated scf accuracy < 7.8E-10 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-12, avg # of iterations = 1.0 total cpu time spent up to now is 1874.1 secs total energy = -250.02754443 Ry Harris-Foulkes estimate = -250.02754443 Ry estimated scf accuracy < 6.5E-10 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-12, avg # of iterations = 1.0 total cpu time spent up to now is 1890.1 secs total energy = -250.02754443 Ry Harris-Foulkes estimate = -250.02754443 Ry estimated scf accuracy < 1.7E-10 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-13, avg # of iterations = 3.2 total cpu time spent up to now is 1917.4 secs total energy = -250.02754443 Ry Harris-Foulkes estimate = -250.02754443 Ry estimated scf accuracy < 5.2E-11 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-13, avg # of iterations = 1.0 total cpu time spent up to now is 1933.5 secs total energy = -250.02754443 Ry Harris-Foulkes estimate = -250.02754443 Ry estimated scf accuracy < 1.3E-10 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-13, avg # of iterations = 2.0 total cpu time spent up to now is 1951.8 secs total energy = -250.02754443 Ry Harris-Foulkes estimate = -250.02754443 Ry estimated scf accuracy < 2.5E-11 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 1971.9 secs total energy = -250.02754443 Ry Harris-Foulkes estimate = -250.02754443 Ry estimated scf accuracy < 3.5E-12 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 1987.8 secs total energy = -250.02754443 Ry Harris-Foulkes estimate = -250.02754443 Ry estimated scf accuracy < 1.5E-12 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 2003.8 secs total energy = -250.02754443 Ry Harris-Foulkes estimate = -250.02754443 Ry estimated scf accuracy < 5.3E-13 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 2021.3 secs total energy = -250.02754443 Ry Harris-Foulkes estimate = -250.02754443 Ry estimated scf accuracy < 4.3E-12 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 2037.2 secs total energy = -250.02754443 Ry Harris-Foulkes estimate = -250.02754443 Ry estimated scf accuracy < 3.0E-12 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 2053.1 secs total energy = -250.02754443 Ry Harris-Foulkes estimate = -250.02754443 Ry estimated scf accuracy < 2.3E-14 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 2069.1 secs total energy = -250.02754443 Ry Harris-Foulkes estimate = -250.02754443 Ry estimated scf accuracy < 6.9E-14 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 2085.1 secs total energy = -250.02754443 Ry Harris-Foulkes estimate = -250.02754443 Ry estimated scf accuracy < 3.8E-14 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 2101.1 secs total energy = -250.02754443 Ry Harris-Foulkes estimate = -250.02754443 Ry estimated scf accuracy < 5.6E-14 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 2116.8 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 10.7691 ev ! total energy = -250.02754443 Ry Harris-Foulkes estimate = -250.02754443 Ry estimated scf accuracy < 1.0E-14 Ry total all-electron energy = -2614.978141 Ry The total energy is the sum of the following terms: one-electron contribution = 25.01632865 Ry hartree contribution = 9.31808429 Ry xc contribution = -41.73319866 Ry ewald contribution = -84.15468199 Ry one-center paw contrib. = -158.47407653 Ry smearing contrib. (-TS) = -0.00000019 Ry convergence has been achieved in 31 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 -0.00000037 0.00011491 atom 2 type 2 force = 0.00000000 0.00000026 -0.00011491 atom 3 type 1 force = 0.00000000 -0.00000037 0.00011493 atom 4 type 2 force = 0.00000000 0.00000030 -0.00011491 atom 5 type 1 force = 0.00000000 0.00000037 0.00011498 atom 6 type 2 force = 0.00000000 -0.00000029 -0.00011498 atom 7 type 1 force = 0.00000000 0.00000036 0.00011495 atom 8 type 2 force = 0.00000000 -0.00000027 -0.00011497 Total force = 0.000325 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.09 -0.00000088 0.00000000 0.00000000 -0.13 0.00 0.00 0.00000000 -0.00000088 0.00000000 0.00 -0.13 0.00 0.00000000 0.00000000 0.00000001 0.00 0.00 0.00 bfgs converged in 3 scf cycles and 2 bfgs steps (criteria: energy < 0.10E-03, force < 0.10E-02, cell < 0.50E+00) End of BFGS Geometry Optimization Final enthalpy = -250.0275444323 Ry Begin final coordinates new unit-cell volume = 547.64431 a.u.^3 ( 81.15251 Ang^3 ) CELL_PARAMETERS (alat= 5.78186970) 0.998918439 0.000000000 0.000000000 0.000000000 1.730177232 0.000000000 0.000000000 0.000000000 1.639355189 ATOMIC_POSITIONS (crystal) Si 0.000000000 -0.000000091 -0.000421399 C 0.000000000 -0.000000003 0.375421398 Si 0.500000000 0.499999909 -0.000421402 C 0.500000000 0.499999991 0.375421397 Si 0.500000000 0.166666758 0.499578593 C 0.500000000 0.166666675 0.875421409 Si 1.000000000 0.666666758 0.499578597 C 1.000000000 0.666666671 0.875421408 End final coordinates A final scf calculation at the relaxed structure. The G-vectors are recalculated for the final unit cell Results may differ from those at the preceding step. Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 100 46 13 5350 1642 255 Max 101 47 14 5357 1660 260 Sum 3221 1473 423 171343 52949 8239 bravais-lattice index = 8 lattice parameter (alat) = 5.7819 a.u. unit-cell volume = 547.6443 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 700.0000 Ry convergence threshold = 1.2E-14 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 5.781870 celldm(2)= 1.732051 celldm(3)= 1.632993 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.998918 0.000000 0.000000 ) a(2) = ( 0.000000 1.730177 0.000000 ) a(3) = ( 0.000000 0.000000 1.639355 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.001083 0.000000 0.000000 ) b(2) = ( 0.000000 0.577975 0.000000 ) b(3) = ( 0.000000 0.000000 0.609996 ) PseudoPot. # 1 for Si read from file: /u/annakuz/espresso/pseudo/Si.pz-n-kjpaw_psl.0.1.UPF MD5 check sum: 39d85f6d7c0899aba58824f54593099f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1141 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /u/annakuz/espresso/pseudo/C.pz-n-kjpaw_psl.0.1.UPF MD5 check sum: 2161b746dfec4313d3d835e0c573a484 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 -0.0000002 -0.0006908 ) 2 C tau( 2) = ( 0.0000000 0.0000000 0.6154490 ) 3 Si tau( 3) = ( 0.4994592 0.8650885 -0.0006908 ) 4 C tau( 4) = ( 0.4994592 0.8650886 0.6154490 ) 5 Si tau( 5) = ( 0.4994592 0.2883630 0.8189868 ) 6 C tau( 6) = ( 0.4994592 0.2883629 1.4351266 ) 7 Si tau( 7) = ( 0.9989184 1.1534516 0.8189868 ) 8 C tau( 8) = ( 0.9989184 1.1534515 1.4351266 ) number of k points= 288 gaussian smearing, width (Ry)= 0.0300 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 171343 G-vectors FFT dimensions: ( 50, 90, 80) Smooth grid: 52949 G-vectors FFT dimensions: ( 36, 60, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 214, 20) NL pseudopotentials 0.21 Mb ( 214, 64) Each V/rho on FFT grid 0.21 Mb ( 13500) Each G-vector array 0.04 Mb ( 5352) G-vector shells 0.04 Mb ( 4665) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 214, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.02 Mb ( 64, 20) Arrays for rho mixing 1.65 Mb ( 13500, 8) Initial potential from superposition of free atoms starting charge 31.99786, renormalised to 32.00000 Starting wfc are 32 randomized atomic wfcs Checking if some PAW data can be deallocated... Writing output data file pwscf.save total cpu time spent up to now is 2133.7 secs per-process dynamical memory: 16.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap 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: 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: 2 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: 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: 2 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: 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: 2 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: 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: 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: 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: 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: 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 ethr = 1.00E-06, avg # of iterations = 18.4 total cpu time spent up to now is 2217.2 secs total energy = -249.33815823 Ry Harris-Foulkes estimate = -250.63658829 Ry estimated scf accuracy < 1.87201376 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-03, avg # of iterations = 3.0 total cpu time spent up to now is 2243.7 secs total energy = -249.86363556 Ry Harris-Foulkes estimate = -250.30975209 Ry estimated scf accuracy < 0.82590973 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-03, avg # of iterations = 1.9 total cpu time spent up to now is 2261.3 secs total energy = -249.90028703 Ry Harris-Foulkes estimate = -249.94892042 Ry estimated scf accuracy < 0.06781034 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 4.0 total cpu time spent up to now is 2293.4 secs total energy = -250.04003202 Ry Harris-Foulkes estimate = -250.09840438 Ry estimated scf accuracy < 0.21511976 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 1.0 total cpu time spent up to now is 2309.4 secs total energy = -249.97969949 Ry Harris-Foulkes estimate = -250.04394117 Ry estimated scf accuracy < 0.10320628 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 3.2 total cpu time spent up to now is 2336.4 secs total energy = -250.02687001 Ry Harris-Foulkes estimate = -250.03641160 Ry estimated scf accuracy < 0.02697584 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-05, avg # of iterations = 1.0 total cpu time spent up to now is 2352.4 secs total energy = -250.02693902 Ry Harris-Foulkes estimate = -250.02785435 Ry estimated scf accuracy < 0.00868540 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-05, avg # of iterations = 1.0 total cpu time spent up to now is 2368.3 secs total energy = -250.02518514 Ry Harris-Foulkes estimate = -250.02730809 Ry estimated scf accuracy < 0.00699049 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-05, avg # of iterations = 3.0 total cpu time spent up to now is 2390.1 secs total energy = -250.02698758 Ry Harris-Foulkes estimate = -250.02678029 Ry estimated scf accuracy < 0.00062123 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 4.1 total cpu time spent up to now is 2417.0 secs total energy = -250.02826852 Ry Harris-Foulkes estimate = -250.02764770 Ry estimated scf accuracy < 0.00030373 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-07, avg # of iterations = 3.1 total cpu time spent up to now is 2444.4 secs total energy = -250.02652986 Ry Harris-Foulkes estimate = -250.02855436 Ry estimated scf accuracy < 0.00304940 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-07, avg # of iterations = 4.0 total cpu time spent up to now is 2477.5 secs total energy = -250.02739770 Ry Harris-Foulkes estimate = -250.02776133 Ry estimated scf accuracy < 0.00062638 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2504.0 secs total energy = -250.02754255 Ry Harris-Foulkes estimate = -250.02754638 Ry estimated scf accuracy < 0.00000900 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-08, avg # of iterations = 3.2 total cpu time spent up to now is 2532.4 secs total energy = -250.02755209 Ry Harris-Foulkes estimate = -250.02754669 Ry estimated scf accuracy < 0.00000283 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2559.3 secs total energy = -250.02756032 Ry Harris-Foulkes estimate = -250.02755449 Ry estimated scf accuracy < 0.00002512 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-09, avg # of iterations = 1.4 total cpu time spent up to now is 2575.8 secs total energy = -250.02756944 Ry Harris-Foulkes estimate = -250.02756056 Ry estimated scf accuracy < 0.00003768 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2601.0 secs total energy = -250.02751152 Ry Harris-Foulkes estimate = -250.02757119 Ry estimated scf accuracy < 0.00007547 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-09, avg # of iterations = 4.9 total cpu time spent up to now is 2637.1 secs total energy = -250.02752538 Ry Harris-Foulkes estimate = -250.02756442 Ry estimated scf accuracy < 0.00006225 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2669.1 secs total energy = -250.02754608 Ry Harris-Foulkes estimate = -250.02754873 Ry estimated scf accuracy < 0.00001034 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2685.0 secs total energy = -250.02754418 Ry Harris-Foulkes estimate = -250.02754623 Ry estimated scf accuracy < 0.00000552 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2708.8 secs total energy = -250.02754553 Ry Harris-Foulkes estimate = -250.02754496 Ry estimated scf accuracy < 0.00000055 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 1.6 total cpu time spent up to now is 2725.7 secs total energy = -250.02754548 Ry Harris-Foulkes estimate = -250.02754558 Ry estimated scf accuracy < 0.00000143 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2741.7 secs total energy = -250.02754479 Ry Harris-Foulkes estimate = -250.02754549 Ry estimated scf accuracy < 0.00000126 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2759.8 secs total energy = -250.02754475 Ry Harris-Foulkes estimate = -250.02754485 Ry estimated scf accuracy < 0.00000030 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.28E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2780.8 secs total energy = -250.02754477 Ry Harris-Foulkes estimate = -250.02754479 Ry estimated scf accuracy < 0.00000005 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 4.0 total cpu time spent up to now is 2809.0 secs total energy = -250.02754480 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 0.00000001 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-11, avg # of iterations = 3.0 total cpu time spent up to now is 2836.2 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 0.00000001 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-11, avg # of iterations = 1.0 total cpu time spent up to now is 2852.1 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 0.00000001 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-11, avg # of iterations = 1.0 total cpu time spent up to now is 2868.0 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 2.9E-09 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-12, avg # of iterations = 3.9 total cpu time spent up to now is 2894.1 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 3.1E-10 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-13, avg # of iterations = 3.4 total cpu time spent up to now is 2915.6 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 1.5E-10 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-13, avg # of iterations = 1.0 total cpu time spent up to now is 2931.5 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 1.5E-10 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-13, avg # of iterations = 1.9 total cpu time spent up to now is 2949.4 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 1.5E-11 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 3.2 total cpu time spent up to now is 2973.6 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 1.9E-12 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 2989.7 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 2.5E-12 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 3005.6 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 7.9E-12 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 3021.5 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 1.6E-11 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 3037.4 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 9.7E-12 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 3053.5 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 3.9E-13 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 3071.1 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 3.0E-14 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 3087.1 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 7.8E-14 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 3103.0 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 2.2E-14 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 3118.9 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 5.7E-14 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 3134.9 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 9.2E-14 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 3150.8 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 1.8E-13 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 3166.7 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 2.1E-13 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 3182.6 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 2.7E-13 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 3198.5 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 2.9E-13 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 3214.6 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 3.4E-13 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 3230.6 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 3.3E-13 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 3246.5 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 3.4E-13 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 3262.4 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 1.8E-13 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 3278.3 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 1.0E-13 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 3296.2 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 2.6E-14 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 3312.1 secs total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 1.7E-14 Ry iteration # 56 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 3327.9 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 10.7691 ev ! total energy = -250.02754481 Ry Harris-Foulkes estimate = -250.02754481 Ry estimated scf accuracy < 1.6E-15 Ry total all-electron energy = -2614.978141 Ry The total energy is the sum of the following terms: one-electron contribution = 25.01632799 Ry hartree contribution = 9.31808464 Ry xc contribution = -41.73319861 Ry ewald contribution = -84.15468199 Ry one-center paw contrib. = -158.47407665 Ry smearing contrib. (-TS) = -0.00000019 Ry convergence has been achieved in 56 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 -0.00000037 0.00011487 atom 2 type 2 force = 0.00000000 0.00000026 -0.00011485 atom 3 type 1 force = 0.00000000 -0.00000037 0.00011487 atom 4 type 2 force = 0.00000000 0.00000030 -0.00011485 atom 5 type 1 force = 0.00000000 0.00000037 0.00011491 atom 6 type 2 force = 0.00000000 -0.00000028 -0.00011493 atom 7 type 1 force = 0.00000000 0.00000037 0.00011489 atom 8 type 2 force = 0.00000000 -0.00000027 -0.00011492 Total force = 0.000325 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.09 -0.00000088 0.00000000 0.00000000 -0.13 0.00 0.00 0.00000000 -0.00000088 0.00000000 0.00 -0.13 0.00 0.00000000 0.00000000 0.00000001 0.00 0.00 0.00 Writing output data file pwscf.save init_run : 18.92s CPU 19.59s WALL ( 2 calls) electrons : 3042.40s CPU 3283.01s WALL ( 4 calls) update_pot : 2.10s CPU 2.21s WALL ( 2 calls) forces : 6.22s CPU 6.30s WALL ( 4 calls) stress : 11.95s CPU 12.03s WALL ( 4 calls) Called by init_run: wfcinit : 17.09s CPU 17.65s WALL ( 2 calls) potinit : 0.62s CPU 0.62s WALL ( 2 calls) Called by electrons: c_bands : 2653.84s CPU 2881.24s WALL ( 156 calls) sum_band : 367.59s CPU 373.44s WALL ( 156 calls) v_of_rho : 0.76s CPU 0.76s WALL ( 159 calls) newd : 5.68s CPU 5.63s WALL ( 159 calls) mix_rho : 11.50s CPU 11.58s WALL ( 156 calls) Called by c_bands: init_us_2 : 7.28s CPU 19.08s WALL ( 93312 calls) cegterg : 2621.54s CPU 2628.85s WALL ( 44928 calls) Called by *egterg: h_psi : 1786.66s CPU 1785.88s WALL ( 144144 calls) s_psi : 19.99s CPU 43.58s WALL ( 144144 calls) g_psi : 2.03s CPU 5.07s WALL ( 98640 calls) cdiaghg : 677.56s CPU 573.25s WALL ( 142704 calls) Called by h_psi: add_vuspsi : 17.59s CPU 49.02s WALL ( 144144 calls) General routines calbec : 86.69s CPU 95.83s WALL ( 191952 calls) fft : 2.74s CPU 2.67s WALL ( 1453 calls) ffts : 0.27s CPU 0.20s WALL ( 315 calls) fftw : 1981.53s CPU 1797.96s WALL ( 5573560 calls) interpolate : 0.58s CPU 0.77s WALL ( 315 calls) davcio : 6.28s CPU 214.69s WALL ( 138240 calls) Parallel routines fft_scatter : 1721.30s CPU 931.29s WALL ( 5575328 calls) PAW routines PAW_pot : 1.48s CPU 1.37s WALL ( 161 calls) PAW_ddot : 10.86s CPU 10.65s WALL ( 5840 calls) PAW_symme : 0.03s CPU 0.02s WALL ( 317 calls) PWSCF : 51m26.16s CPU 55m34.51s WALL This run was terminated on: 16:29: 9 25Dec2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Application 29212004 resources: utime ~99133s, stime ~7363s, Rss ~33800, inblocks ~6339796762, outblocks ~198123117