Program PWSCF v.6.5 starts on 25Dec2020 at 23:51:43 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 32 processors MPI processes distributed on 1 nodes K-points division: npool = 4 R & G space division: proc/nbgrp/npool/nimage = 8 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 Atomic positions and unit cell read from directory: ./outdir/pha.save/ file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used custom distributed-memory algorithm (size of sub-group: 2* 2 procs) Message from routine setup: using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead [opt_tetra] Optimized tetrahedron method is used. Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 763 383 104 122617 43349 6186 Max 765 384 105 122620 43354 6194 Sum 6111 3071 833 980947 346817 49517 bravais-lattice index = 0 lattice parameter (alat) = 15.2966 a.u. unit-cell volume = 7261.0960 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 1 number of electrons = 80.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 400.0000 Ry Exchange-correlation= SLA PW PBX PBC ( 1 4 3 4 0 0 0) celldm(1)= 15.296563 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) = ( 1.001399 0.000012 0.000000 ) a(2) = ( 0.000010 0.820119 0.000000 ) a(3) = ( 0.000000 0.000000 2.470228 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.998603 -0.000012 0.000000 ) b(2) = ( -0.000015 1.219336 0.000000 ) b(3) = ( 0.000000 0.000000 0.404821 ) PseudoPot. # 1 for C read from file: ./C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: ecdf03482cb4269f2fcfa842d572f30f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ 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 C 4.00 12.01070 C ( 1.00) 2 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.1847150 0.6905513 1.2351141 ) 2 C tau( 2) = ( 0.0105501 0.6202130 1.2351141 ) 3 C tau( 3) = ( 0.1498646 0.3464971 1.2351141 ) 4 C tau( 4) = ( 0.0972320 0.1777547 1.2351141 ) 5 C tau( 5) = ( 0.0105514 0.4491691 1.2351141 ) 6 C tau( 6) = ( 0.2113547 0.0464633 1.2351141 ) 7 C tau( 7) = ( 0.8377359 0.6905369 1.2351141 ) 8 C tau( 8) = ( 0.5111945 0.6537766 1.2351141 ) 9 C tau( 9) = ( 0.3371315 0.5834054 1.2351141 ) 10 C tau( 10) = ( 0.6852774 0.5833897 1.2351141 ) 11 C tau( 11) = ( 0.6504841 0.1073383 1.2351141 ) 12 C tau( 12) = ( 0.8725996 0.3465353 1.2351141 ) 13 C tau( 13) = ( 0.3719163 0.1073533 1.2351141 ) 14 C tau( 14) = ( 0.4245265 0.2760847 1.2351141 ) 15 C tau( 15) = ( 0.5979041 0.2760759 1.2351141 ) 16 C tau( 16) = ( 0.9251825 0.1777779 1.2351141 ) 17 C tau( 17) = ( 0.5112059 0.0046883 1.2351141 ) 18 C tau( 18) = ( 0.3104177 0.4073755 1.2351141 ) 19 C tau( 19) = ( 0.8110780 0.0464591 1.2351141 ) 20 C tau( 20) = ( 0.7120157 0.4073663 1.2351141 ) number of k points= 452 (tetrahedron method) Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 980947 G-vectors FFT dimensions: ( 100, 80, 243) Smooth grid: 346817 G-vectors FFT dimensions: ( 72, 60, 180) Estimated max dynamical RAM per process > 100.19 MB Estimated total dynamical RAM > 3.13 GB Check: negative core charge= -0.000002 The potential is recalculated from file : ./outdir/pha.save/charge-density negative rho (up, down): 1.284E-03 0.000E+00 Starting wfcs are 80 randomized atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap