Program PWSCF v.6.1 (svn rev. 13369) starts on 3Mar2017 at 0: 1:38 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 vdw1.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 IMPORTANT: XC functional enforced from input : Exchange-correlation = VDW-DF ( 1 4 4 0 1 0) Any further DFT definition will be discarded Please, verify this is what you really want 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 = VDW-DF ( 1 4 4 0 1 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 vdW kernel table read from file vdW_kernel_table MD5 check sum: 48e77a2e26edf626eeb0eaa751ad5cac 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 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % % % You are using vdW-DF, which was implemented by the Thonhauser group. % % Please cite the following two papers that made this development % % possible and the two reviews that describe the various versions: % % % % T. Thonhauser et al., PRL 115, 136402 (2015). % % T. Thonhauser et al., PRB 76, 125112 (2007). % % K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). % % D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). % % % % % % If you are calculating the stress with vdW-DF, please also cite: % % % % R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). % % % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 0.5 secs per-process dynamical memory: 14.2 Mb Self-consistent Calculation iteration # 1 ecut= 18.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 0.6 secs total energy = -44.45696836 Ry Harris-Foulkes estimate = -44.69576598 Ry estimated scf accuracy < 0.71123631 Ry iteration # 2 ecut= 18.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.45E-03, avg # of iterations = 2.0 total cpu time spent up to now is 0.7 secs total energy = -44.46599905 Ry Harris-Foulkes estimate = -44.49235110 Ry estimated scf accuracy < 0.10305673 Ry iteration # 3 ecut= 18.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.44E-04, avg # of iterations = 2.0 total cpu time spent up to now is 0.9 secs total energy = -44.47719952 Ry Harris-Foulkes estimate = -44.47620508 Ry estimated scf accuracy < 0.00382419 Ry iteration # 4 ecut= 18.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.39E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1.0 secs total energy = -44.47742475 Ry Harris-Foulkes estimate = -44.47739012 Ry estimated scf accuracy < 0.00004220 Ry iteration # 5 ecut= 18.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.64E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1.1 secs total energy = -44.47744802 Ry Harris-Foulkes estimate = -44.47743322 Ry estimated scf accuracy < 0.00000138 Ry iteration # 6 ecut= 18.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.63E-09, 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): -11.7188 -11.2671 -0.7862 1.7467 5.4241 5.4246 5.5816 5.5820 12.3744 16.8406 16.8411 16.8790 the Fermi energy is 10.0017 ev ! total energy = -44.47745313 Ry Harris-Foulkes estimate = -44.47744847 Ry estimated scf accuracy < 0.00000011 Ry The total energy is the sum of the following terms: one-electron contribution = -6.80578636 Ry hartree contribution = 12.83432181 Ry xc contribution = -14.63353876 Ry ewald contribution = -35.87244982 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 6 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00005330 -0.00003077 0.00000000 atom 2 type 1 force = -0.00005407 0.00003121 -0.00000000 atom 3 type 1 force = -0.00005330 0.00003077 -0.00000000 atom 4 type 1 force = 0.00005407 -0.00003121 0.00000000 Total force = 0.000124 Total SCF correction = 0.000051 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= -376.81 -0.00293411 -0.00000019 0.00000000 -431.62 -0.03 0.00 -0.00000019 -0.00293433 0.00000000 -0.03 -431.66 0.00 0.00000000 0.00000000 -0.00181608 0.00 0.00 -267.16 Writing output data file pwscf.save init_run : 0.29s CPU 0.26s WALL ( 1 calls) electrons : 1.06s CPU 0.80s WALL ( 1 calls) forces : 0.05s CPU 0.03s WALL ( 1 calls) stress : 0.28s CPU 0.24s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.00s WALL ( 1 calls) potinit : 0.13s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 0.05s CPU 0.03s WALL ( 6 calls) sum_band : 0.16s CPU 0.04s WALL ( 6 calls) v_of_rho : 0.83s CPU 0.79s WALL ( 7 calls) newd : 0.12s CPU 0.03s WALL ( 7 calls) mix_rho : 0.01s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 13 calls) regterg : 0.05s CPU 0.03s WALL ( 6 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 6 calls) addusdens : 0.09s CPU 0.02s WALL ( 6 calls) Called by *egterg: h_psi : 0.05s CPU 0.02s WALL ( 21 calls) s_psi : 0.00s CPU 0.00s WALL ( 21 calls) g_psi : 0.00s CPU 0.00s WALL ( 14 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 20 calls) Called by h_psi: h_psi:pot : 0.05s CPU 0.02s WALL ( 21 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 21 calls) vloc_psi : 0.04s CPU 0.02s WALL ( 21 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 21 calls) General routines calbec : 0.01s CPU 0.00s WALL ( 32 calls) fft : 0.48s CPU 0.37s WALL ( 510 calls) ffts : 0.00s CPU 0.00s WALL ( 13 calls) fftw : 0.04s CPU 0.02s WALL ( 230 calls) interpolate : 0.04s CPU 0.01s WALL ( 13 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) PWSCF : 1.98s CPU 1.69s WALL This run was terminated on: 0: 1:39 3Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=