Program PW4GWW v.4.3.2 starts on 16Sep2011 at 15:24:28 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), running on 2 processors R & G space division: proc/pool = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want file H.pz-vbc.UPF: wavefunction(s) 1S renormalized ATT1.1.1 ATT1.1.2 ATT1.1.3 ATT1.1.4 ATT1.1.5 ATT1.1.6 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1434 1434 357 57654 57654 7179 Max 1435 1435 360 57659 57659 7184 Sum 2869 2869 717 115313 115313 14363 Tot 1435 1435 359 IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want EXX fraction changed: 0.00 EXX Screening parameter changed: 0.0000000 nkstot= 1 after first init after g stuff after wfc waves after davcio bravais-lattice index = 1 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 3375.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 5 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 15.000000 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for H read from file: ./H.pz-vbc.UPF MD5 check sum: 90becb985b714f09656c73597998d266 Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: PseudoPot. # 2 for C read from file: ./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 atomic species valence mass pseudopotential H 1.00 1.00000 H ( 1.00) C 4.00 12.00000 C ( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 H tau( 1) = ( 0.0798803 0.0798803 0.0798803 ) 2 H tau( 2) = ( -0.0798803 -0.0798803 0.0798803 ) 3 H tau( 3) = ( 0.0798803 -0.0798803 -0.0798803 ) 4 H tau( 4) = ( -0.0798803 0.0798803 -0.0798803 ) 5 C tau( 5) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 57657 G-vectors FFT dimensions: ( 64, 64, 64) k = 0.0000 0.0000 0.0000 band energies (ev): -16.6118 -9.1110 -9.1110 -9.1110 -0.5651 highest occupied, lowest unoccupied level (ev): -9.1110 -0.5651 MAX_NGM: 3590 28830 KS energy: 1 -16.612458104558677 KS energy: 2 -9.111608390881141 KS energy: 3 -9.111608391016569 KS energy: 4 -9.111608391090758 KS energy: 5 -0.5651693753102617 Routine energies_xc : 1 -14.31029927641566 Routine energies_xc : 2 -13.427202235642545 Routine energies_xc : 3 -13.427202235993297 Routine energies_xc : 4 -13.427202235772315 Routine energies_xc : 5 -2.0960479151122957 Routine energies_h : 1 67.23563581947754 Routine energies_h : 2 61.094752506545284 Routine energies_h : 3 61.094752508792766 Routine energies_h : 4 61.094752507441406 Routine energies_h : 5 4.9260709082213605 stop_clock: clock # 12 for h_psi not running Transform to real wfcs MATRIX BIG1 NRS 64 64 64 NRXS 64 64 64 Calculate grid MATRIX BIG2 MATRIX IIW 1 MATRIX JJW 1 Calculate US Out of matrix_wannier_gamma_big LOCALIZING WANNIER FUNCTIONS: 212.29991707558295 Spread 233.24633419566493 212.29991707558295 5 4 Spread 234.8634536752529 233.24633419566493 5 4 Spread 234.8646232632614 234.8634536752529 5 4 Spread 234.86463119300876 234.8646232632614 5 4 Spread 234.86463119688253 234.86463119300876 5 4 Spread 234.86463119693542 234.86463119688253 5 4 Center Wannier: 0.7945510000164457 0.7945509529358443 0.7945509529358443 Center Wannier: 0.7945508943176969 14.205449042173475 14.205449042173475 Center Wannier: 14.205449059102676 14.205449063312946 14.205449063312946 Center Wannier: 14.205449048421887 0.7945509394245194 0.7945509394245194 USE RESTART: 1 Call initialize_fft_custom ATT1 ATT2 ATT1.0 ATT1.1 ATT1.2 ATT1.3 ATT1.1.1 ATT1.1.2 ATT1.1.3 ATT1.1.4 ATT1.1.5 ATT1.1.6 ATT1.3.1 ATT1.5 ATT1.6 Planes per process (custom) : nr3t = 32 npp = 16 ncplane = 1024 Proc/ planes cols G 1 16 357 7179 2 16 360 7184 tot 32 717 14363 ATT3 ATT4 Number of projected orthonormalized plane waves: 305 FK state: 1 16384 3590 305 FK GS 140 FK state: 2 16384 3590 305 FK GS 74 FK state: 3 16384 3590 305 FK GS 39 FK state: 4 16384 3590 305 FK GS 26 Calculate FK matrix ATT1 279 ATT2 279 ATT3 279 ATT4 279 ATT5 279 POLARIZABILITY eigen: 1 2.7548602709571997 POLARIZABILITY eigen: 2 2.7566456570222195 POLARIZABILITY eigen: 3 2.759885197491636 POLARIZABILITY eigen: 4 3.0593021032510643 POLARIZABILITY eigen: 5 3.0612483265937582 POLARIZABILITY eigen: 6 3.0631616516434566 POLARIZABILITY eigen: 7 3.521842954060495 POLARIZABILITY eigen: 8 5.069714078148258 POLARIZABILITY eigen: 9 5.072475185260758 POLARIZABILITY eigen: 10 5.591566186360086 POLARIZABILITY eigen: 11 5.8776025666501335 POLARIZABILITY eigen: 12 5.882553592682455 POLARIZABILITY eigen: 13 5.883106218240038 POLARIZABILITY eigen: 14 6.721031134643045 POLARIZABILITY eigen: 15 6.72491831484368 POLARIZABILITY eigen: 16 6.728955809959694 POLARIZABILITY eigen: 17 7.705671241891559 POLARIZABILITY eigen: 18 7.707358993799592 POLARIZABILITY eigen: 19 8.987550889624615 POLARIZABILITY eigen: 20 9.446006130967866 POLARIZABILITY eigen: 21 9.45278460069272 POLARIZABILITY eigen: 22 9.459739266949885 POLARIZABILITY eigen: 23 11.80639278796411 POLARIZABILITY eigen: 24 11.811788123926434 POLARIZABILITY eigen: 25 11.816259427824601 POLARIZABILITY eigen: 26 15.262051658754341 POLARIZABILITY eigen: 27 15.264487728822733 POLARIZABILITY eigen: 28 15.266555489692806 POLARIZABILITY eigen: 29 18.211632031111254 POLARIZABILITY eigen: 30 22.995074344532238 POLARIZABILITY eigen: 31 22.999376680718555 POLARIZABILITY eigen: 32 23.001204744933457 POLARIZABILITY eigen: 33 25.339181925892746 POLARIZABILITY eigen: 34 25.34046836954088 POLARIZABILITY eigen: 35 29.155812572512545 POLARIZABILITY eigen: 36 29.162551535646305 POLARIZABILITY eigen: 37 29.16902653810903 POLARIZABILITY eigen: 38 32.81599012295253 POLARIZABILITY eigen: 39 32.8177970151562 POLARIZABILITY eigen: 40 32.82130231952408 POLARIZABILITY eigen: 41 39.901509242398205 POLARIZABILITY eigen: 42 39.90875835978045 POLARIZABILITY eigen: 43 50.446579636890604 POLARIZABILITY eigen: 44 50.454514892909245 POLARIZABILITY eigen: 45 50.46247032916405 POLARIZABILITY eigen: 46 51.608682895206954 POLARIZABILITY eigen: 47 100.3827687763671 POLARIZABILITY eigen: 48 100.38545650803488 POLARIZABILITY eigen: 49 100.39512972523767 POLARIZABILITY eigen: 50 155.73065220564922 NGM MAX: 3590 28830 Routine wannier_uterms : start NGM MAX: 3590 28830 uterms iiw 1 uterms jjw 1 USE RESTART: 1 LANCZOS RESTART:0 Routine pola_basis_lanczos ATT1 ATT2 ATT1.0 ATT1.1 ATT1.2 ATT1.3 ATT1.1.1 ATT1.1.2 ATT1.1.3 ATT1.1.4 ATT1.1.5 ATT1.1.6 ATT1.3.1 ATT1.5 ATT1.6 Planes per process (custom) : nr3t = 32 npp = 16 ncplane = 1024 Proc/ planes cols G 1 16 357 7179 2 16 360 7184 tot 32 717 14363 ATT3 ATT4 pola_basis update merge-split 1 1 pola_basis update merge-split 2 1 pola_basis update merge-split 3 3 pola_basis update merge-split 4 3 USE RESTART: 1 LANCZOS_RESTART:1 EIGEN: 1 0.006445886408227394 EIGEN: 50 53369.774892709924 orthonormalize_two_manifolds: basis dimension: 86 EIGEN: 1 0.0026621714995799317 EIGEN: 50 38249.09073478801 orthonormalize_two_manifolds: basis dimension: 115 EIGEN: 1 0.0016581425556961827 EIGEN: 50 27278.87726392915 orthonormalize_two_manifolds: basis dimension: 137 lanczos_state: 1 1 lanczos_state: 1 1 USE RESTART: 1 LANCZOS_RESTART:2 Routine self_basis_lanczos ATT1 ATT2 ATT1.0 ATT1.1 ATT1.2 ATT1.3 ATT1.1.1 ATT1.1.2 ATT1.1.3 ATT1.1.4 ATT1.1.5 ATT1.1.6 ATT1.3.1 ATT1.5 ATT1.6 Planes per process (custom) : nr3t = 32 npp = 16 ncplane = 1024 Proc/ planes cols G 1 16 357 7179 2 16 360 7184 tot 32 717 14363 ATT3 ATT4 do merge split 1 1 do merge split 2 1 do merge split 3 3 do merge split 4 3 do merge split 5 5 USE RESTART: 1 LANCZOS_RESTART:3 EIGEN: 1 6.8975019676562E-13 EIGEN: 50 2.956373994133227E-7 orthonormalize_two_manifolds: basis dimension: 99 EIGEN: 1 9.147885175697577E-14 EIGEN: 50 5.739285214937278E-8 orthonormalize_two_manifolds: basis dimension: 145 EIGEN: 1 2.173527214610195E-14 EIGEN: 50 2.1157371170768474E-8 orthonormalize_two_manifolds: basis dimension: 179 EIGEN: 1 2.714282167662945E-13 EIGEN: 50 6.563138828937006E-8 orthonormalize_two_manifolds: basis dimension: 221 lanczos_state: 1 1 lanczos_state: 1 1 Total number of s vectors: 221 USE RESTART: 4 LANCZOS_RESTART /=3 Exchange energy 1 1 -1.6915500334996363 Exchange energy 2 1 -1.3772671108061427 Exchange energy 3 1 -1.377267110841976 Exchange energy 4 1 -1.3772671108166437 Exchange energy 5 1 -0.04633261007090452 USE RESTART: 5 LANCZOS_RESTART /=3 USE RESTART: 6 LANCZOS_RESTART /=3 PW4GWW COMPLETED