Program PWSCF v.6.4.1 starts on 20Sep2019 at 15:25:29 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 1 processors MPI processes distributed on 1 nodes Reading input from vdw-d3.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) = 3 -------------------------------------------- Parameters for DFT-D3 Dispersion Correction: -------------------------------------------- Reference C6 values for interpolation: atom Coordination number C6 C 0.000 98.23 C 0.987 86.49 C 1.998 58.72 C 2.999 51.56 C 3.984 36.41 Values used: atom Coordination number R0_AB[au] C6 C8 C 3.329 2.750 47.98 1387.67 C 3.328 2.750 48.00 1388.19 C 3.329 2.750 47.98 1387.67 C 3.328 2.750 48.00 1388.19 Molecular C6 ( Ry / a.u.^6 ) = 767.83 gamma-point specific algorithms are used 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 301 109 31 10915 2349 287 bravais-lattice index = 4 lattice parameter (alat) = 4.6600 a.u. unit-cell volume = 227.8567 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 16.00 number of Kohn-Sham states= 12 kinetic-energy cutoff = 18.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation= SLA PW PBE PBE ( 1 4 3 4 0 0 0) celldm(1)= 4.660000 celldm(2)= 0.000000 celldm(3)= 2.600000 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) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.600000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.384615 ) PseudoPot. # 1 for C read from file: /benchmarks/test-suite/..//pseudo/C.pbe-van_bm.UPF MD5 check sum: 221bd0865b555dfe45f643e49cead3b6 Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 721 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential C 4.00 12.00000 C ( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( -0.5000000 0.8660254 1.9500000 ) 2 C tau( 2) = ( 0.5000005 0.2886748 1.9500000 ) 3 C tau( 3) = ( -0.5000000 0.8660254 0.6500000 ) 4 C tau( 4) = ( -0.0000005 0.5773506 0.6500000 ) number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 5458 G-vectors FFT dimensions: ( 24, 24, 60) Smooth grid: 1175 G-vectors FFT dimensions: ( 15, 15, 36) Estimated max dynamical RAM per process > 9.41 MB Initial potential from superposition of free atoms starting charge 15.99984, renormalised to 16.00000 Starting wfcs are 16 randomized atomic wfcs total cpu time spent up to now is 0.2 secs Self-consistent Calculation iteration # 1 ecut= 18.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 1.2 secs total energy = -44.17811611 Ry Harris-Foulkes estimate = -44.44632956 Ry estimated scf accuracy < 0.67592845 Ry iteration # 2 ecut= 18.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 4.22E-03, avg # of iterations = 2.0 total cpu time spent up to now is 1.2 secs total energy = -44.17605980 Ry Harris-Foulkes estimate = -44.21022851 Ry estimated scf accuracy < 0.09638631 Ry iteration # 3 ecut= 18.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 6.02E-04, avg # of iterations = 2.0 total cpu time spent up to now is 1.2 secs total energy = -44.18464086 Ry Harris-Foulkes estimate = -44.18454221 Ry estimated scf accuracy < 0.00295111 Ry iteration # 4 ecut= 18.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1.2 secs total energy = -44.18477320 Ry Harris-Foulkes estimate = -44.18475777 Ry estimated scf accuracy < 0.00001563 Ry iteration # 5 ecut= 18.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 9.77E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 144 PWs) bands (ev): -11.7021 -11.2390 -0.8842 1.6711 5.7089 5.7090 5.8642 5.8642 12.1734 16.7939 16.7939 16.8277 the Fermi energy is 9.9674 ev ! total energy = -44.18478593 Ry Harris-Foulkes estimate = -44.18477781 Ry estimated scf accuracy < 0.00000051 Ry The total energy is the sum of the following terms: one-electron contribution = -6.74572555 Ry hartree contribution = 12.73927070 Ry xc contribution = -14.27895272 Ry ewald contribution = -35.87244982 Ry DFT-D3 Dispersion = -0.02692854 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 2 type 1 force = -0.00000000 0.00000000 0.00000000 atom 3 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000112 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -360.46 -0.00267842 0.00000000 0.00000000 -394.01 0.00 0.00 0.00000000 -0.00267842 0.00000000 0.00 -394.01 0.00 0.00000000 0.00000000 -0.00199430 0.00 0.00 -293.37 Writing output data file ./pwscf.save/