Program PWSCF v.6.1 (svn rev. 13369) starts on 3Mar2017 at 0: 1:35 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 Serial multi-threaded version, running on 4 processor cores Reading input from vdw-d.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of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Message from routine iosys: london is obsolete, use "vdw_corr='grimme-d2'" instead ------------------------------------- Parameters for Dispersion Correction: ------------------------------------- atom VdW radius C_6 C 2.744 60.710 gamma-point specific algorithms are 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 = 20 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 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: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/C.pbe-van_bm.UPF MD5 check sum: 1a69bf6b8db32088f5b2163dbdb77a27 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) 8 Sym. Ops., with inversion, found ( 4 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) = ( 0.5000050 0.2886722 1.9500000 ) 3 C tau( 3) = ( -0.5000000 0.8660254 0.6500000 ) 4 C tau( 4) = ( -0.0000050 0.5773532 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 > 6.88MB Initial potential from superposition of free atoms starting charge 15.99984, renormalised to 16.00000 Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 0.2 secs per-process dynamical memory: 9.0 Mb 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 0.4 secs total energy = -44.19114704 Ry Harris-Foulkes estimate = -44.45936134 Ry estimated scf accuracy < 0.67592667 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 0.5 secs total energy = -44.18909044 Ry Harris-Foulkes estimate = -44.22325934 Ry estimated scf accuracy < 0.09638600 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 0.5 secs total energy = -44.19767142 Ry Harris-Foulkes estimate = -44.19757279 Ry estimated scf accuracy < 0.00295108 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 0.5 secs total energy = -44.19780375 Ry Harris-Foulkes estimate = -44.19778832 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 0.6 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 5.7087 5.7092 5.8640 5.8644 12.1734 16.7937 16.7942 16.8275 the Fermi energy is 9.9672 ev ! total energy = -44.19781649 Ry Harris-Foulkes estimate = -44.19780837 Ry estimated scf accuracy < 0.00000051 Ry The total energy is the sum of the following terms: one-electron contribution = -6.74572088 Ry hartree contribution = 12.73926407 Ry xc contribution = -14.27893611 Ry ewald contribution = -35.87244982 Ry Dispersion Correction = -0.03997375 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 = 0.00011222 -0.00006479 0.00000000 atom 2 type 1 force = -0.00010251 0.00005918 -0.00000000 atom 3 type 1 force = -0.00011222 0.00006479 0.00000000 atom 4 type 1 force = 0.00010251 -0.00005918 0.00000000 Total force = 0.000248 Total SCF correction = 0.000113 SCF correction compared to forces is large: reduce conv_thr to get better values Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -382.73 -0.00277805 -0.00000055 0.00000000 -408.66 -0.08 0.00 -0.00000055 -0.00277868 0.00000000 -0.08 -408.76 0.00 0.00000000 0.00000000 -0.00224860 0.00 0.00 -330.78 Writing output data file pwscf.save init_run : 0.20s CPU 0.17s WALL ( 1 calls) electrons : 0.62s CPU 0.39s WALL ( 1 calls) forces : 0.22s CPU 0.20s WALL ( 1 calls) stress : 0.35s CPU 0.31s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.00s WALL ( 1 calls) potinit : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 0.05s CPU 0.02s WALL ( 5 calls) sum_band : 0.13s CPU 0.04s WALL ( 5 calls) v_of_rho : 0.19s CPU 0.13s WALL ( 6 calls) newd : 0.10s CPU 0.03s WALL ( 6 calls) mix_rho : 0.01s CPU 0.01s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 11 calls) regterg : 0.04s CPU 0.02s WALL ( 5 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 5 calls) addusdens : 0.08s CPU 0.02s WALL ( 5 calls) Called by *egterg: h_psi : 0.04s CPU 0.02s WALL ( 17 calls) s_psi : 0.00s CPU 0.00s WALL ( 17 calls) g_psi : 0.00s CPU 0.00s WALL ( 11 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 16 calls) Called by h_psi: h_psi:pot : 0.04s CPU 0.02s WALL ( 17 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 17 calls) vloc_psi : 0.03s CPU 0.01s WALL ( 17 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 17 calls) General routines calbec : 0.01s CPU 0.00s WALL ( 27 calls) fft : 0.16s CPU 0.07s WALL ( 100 calls) ffts : 0.00s CPU 0.00s WALL ( 11 calls) fftw : 0.04s CPU 0.01s WALL ( 196 calls) interpolate : 0.04s CPU 0.01s WALL ( 11 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) PWSCF : 1.44s CPU 1.13s WALL This run was terminated on: 0: 1:36 3Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=