Program PWSCF v.7.3.1 starts on 15May2024 at 13: 0: 0 Git branch: HEAD Last git commit: 7fd60c9bc9fe7a7d1fe6f1049f4afba0eab9aeef Last git commit date: Thu Feb 29 10:18:05 2024 +0000 Last git commit subject: Merge branch 'master_qe_7.3.1' into 'master' 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); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); 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 5 processors MPI processes distributed on 1 nodes 410335 MiB available memory on the printing compute node when the environment starts Reading input from Dst01_01.in 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) = 4 file C.pbe-n-rrkjus_psl.0.1.UPF: wavefunction(s) 2S 2P renormalized Message from routine cell_base_init: DEPRECATED: use true lattice parameter, not A to a.u. conversion factor Found identity + ( -0.0000 -0.5000 -0.5000) symmetry This is a supercell, fractional translations are disabled Message from routine setup: using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead K-points division: npool = 5 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 89 37 21 619 179 81 Using Slab Decomposition bravais-lattice index = 0 lattice parameter (alat) = 1.8896 a.u. unit-cell volume = 5.3813 (a.u.)^3 number of atoms/cell = 64 number of atomic types = 1 number of electrons = 256.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 360.0000 Ry scf convergence threshold = 1.0E-06 mixing beta = 0.3000 number of iterations used = 8 plain mixing energy convergence thresh.= 1.0E-04 force convergence thresh. = 3.8E-04 Exchange-correlation= SLA PW PBX PBC ( 1 4 3 4 0 0 0) nstep = 99 celldm(1)= 1.889645 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) = ( 0.927362 0.000000 0.000000 ) a(2) = ( 0.000000 0.927362 0.000000 ) a(3) = ( 0.000000 0.000000 0.927362 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.078328 0.000000 0.000000 ) b(2) = ( 0.000000 1.078328 0.000000 ) b(3) = ( 0.000000 0.000000 1.078328 ) PseudoPot. # 1 for C read from file: ./C.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d 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) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.3282143 0.3282143 0.3282143 ) 2 C tau( 2) = ( 0.3282143 0.1354663 0.1354663 ) 3 C tau( 3) = ( 0.1354663 0.1354663 0.3282143 ) 4 C tau( 4) = ( 0.1354663 0.3282143 0.1354663 ) 5 C tau( 5) = ( 0.2318401 0.0000000 0.2318401 ) 6 C tau( 6) = ( 0.0000000 0.0000000 0.0000000 ) 7 C tau( 7) = ( 0.0000000 0.2318401 0.2318401 ) 8 C tau( 8) = ( 0.2318401 0.2318401 0.0000000 ) 9 C tau( 9) = ( 0.3282143 0.3282143 0.5991475 ) 10 C tau( 10) = ( 0.3282143 0.1354663 0.7918956 ) 11 C tau( 11) = ( 0.1354663 0.1354663 0.5991476 ) 12 C tau( 12) = ( 0.1354663 0.3282143 0.7918956 ) 13 C tau( 13) = ( 0.2318401 0.0000000 0.6955218 ) 14 C tau( 14) = ( 0.0000000 0.0000000 0.4636809 ) 15 C tau( 15) = ( 0.0000000 0.2318401 0.6955218 ) 16 C tau( 16) = ( 0.2318398 0.2318398 0.4636809 ) 17 C tau( 17) = ( 0.3282143 0.5991475 0.3282143 ) 18 C tau( 18) = ( 0.3282143 0.7918956 0.1354663 ) 19 C tau( 19) = ( 0.1354663 0.7918956 0.3282143 ) 20 C tau( 20) = ( 0.1354663 0.5991476 0.1354663 ) 21 C tau( 21) = ( 0.2318398 0.4636809 0.2318398 ) 22 C tau( 22) = ( 0.0000000 0.4636809 0.0000000 ) 23 C tau( 23) = ( 0.0000000 0.6955218 0.2318401 ) 24 C tau( 24) = ( 0.2318401 0.6955218 0.0000000 ) 25 C tau( 25) = ( 0.3282143 0.5991475 0.5991475 ) 26 C tau( 26) = ( 0.3282143 0.7918956 0.7918956 ) 27 C tau( 27) = ( 0.1354663 0.7918956 0.5991476 ) 28 C tau( 28) = ( 0.1354663 0.5991476 0.7918956 ) 29 C tau( 29) = ( 0.2318398 0.4636809 0.6955220 ) 30 C tau( 30) = ( 0.0000000 0.4636809 0.4636809 ) 31 C tau( 31) = ( 0.0000000 0.6955218 0.6955218 ) 32 C tau( 32) = ( 0.2318398 0.6955220 0.4636809 ) 33 C tau( 33) = ( 0.5991475 0.3282143 0.3282143 ) 34 C tau( 34) = ( 0.5991476 0.1354663 0.1354663 ) 35 C tau( 35) = ( 0.7918956 0.1354663 0.3282143 ) 36 C tau( 36) = ( 0.7918956 0.3282143 0.1354663 ) 37 C tau( 37) = ( 0.6955218 0.0000000 0.2318401 ) 38 C tau( 38) = ( 0.4636809 0.0000000 0.0000000 ) 39 C tau( 39) = ( 0.4636809 0.2318398 0.2318398 ) 40 C tau( 40) = ( 0.6955218 0.2318401 0.0000000 ) 41 C tau( 41) = ( 0.5991475 0.3282143 0.5991475 ) 42 C tau( 42) = ( 0.5991476 0.1354663 0.7918956 ) 43 C tau( 43) = ( 0.7918956 0.1354663 0.5991476 ) 44 C tau( 44) = ( 0.7918956 0.3282143 0.7918956 ) 45 C tau( 45) = ( 0.6955218 0.0000000 0.6955218 ) 46 C tau( 46) = ( 0.4636809 0.0000000 0.4636809 ) 47 C tau( 47) = ( 0.4636809 0.2318398 0.6955220 ) 48 C tau( 48) = ( 0.6955220 0.2318398 0.4636809 ) 49 C tau( 49) = ( 0.5991475 0.5991475 0.3282143 ) 50 C tau( 50) = ( 0.5991476 0.7918956 0.1354663 ) 51 C tau( 51) = ( 0.7918956 0.7918956 0.3282143 ) 52 C tau( 52) = ( 0.7918956 0.5991476 0.1354663 ) 53 C tau( 53) = ( 0.6955220 0.4636809 0.2318398 ) 54 C tau( 54) = ( 0.4636809 0.4636809 0.0000000 ) 55 C tau( 55) = ( 0.4636809 0.6955220 0.2318398 ) 56 C tau( 56) = ( 0.6955218 0.6955218 0.0000000 ) 57 C tau( 57) = ( 0.5991475 0.5991475 0.5991475 ) 58 C tau( 58) = ( 0.5991476 0.7918956 0.7918956 ) 59 C tau( 59) = ( 0.7918956 0.7918956 0.5991476 ) 60 C tau( 60) = ( 0.7918956 0.5991476 0.7918956 ) 61 C tau( 61) = ( 0.6955220 0.4636809 0.6955220 ) 62 C tau( 62) = ( 0.4636809 0.4636809 0.4636809 ) 63 C tau( 63) = ( 0.4636809 0.6955220 0.6955220 ) 64 C tau( 64) = ( 0.6955220 0.6955220 0.4636809 ) number of k points= 10 Gaussian smearing, width (Ry)= 0.0022 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0160000 k( 2) = ( 0.0000000 0.0000000 0.2156655), wk = 0.0960000 k( 3) = ( 0.0000000 0.0000000 0.4313311), wk = 0.0960000 k( 4) = ( 0.0000000 0.2156655 0.2156655), wk = 0.1920000 k( 5) = ( 0.0000000 0.2156655 0.4313311), wk = 0.3840000 k( 6) = ( 0.0000000 0.4313311 0.4313311), wk = 0.1920000 k( 7) = ( 0.2156655 0.2156655 0.2156655), wk = 0.1280000 k( 8) = ( 0.2156655 0.2156655 0.4313311), wk = 0.3840000 k( 9) = ( 0.2156655 0.4313311 0.4313311), wk = 0.3840000 k( 10) = ( 0.4313311 0.4313311 0.4313311), wk = 0.1280000 Dense grid: 619 G-vectors FFT dimensions: ( 12, 12, 12) Smooth grid: 179 G-vectors FFT dimensions: ( 8, 8, 8) Estimated max dynamical RAM per process > 7.02 MB Estimated total dynamical RAM > 34.49 MB %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine memory_report (1): more bands than PWs! %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...