Program PWSCF v.6.1 (svn rev. 13369) starts on 3Mar2017 at 0: 2:50 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 xdm.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 file C.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized 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 PBX PBC ( 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-n-kjpaw_psl.0.1.UPF MD5 check sum: c849119b86527ef673bbe9c4f1f1b6ab Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: BESSEL 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 12.00000 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 > 11.60MB Check: negative/imaginary core charge= -0.000011 0.000000 Initial potential from superposition of free atoms starting charge 15.99983, renormalised to 16.00000 Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 0.4 secs per-process dynamical memory: 7.0 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 0.6 secs total energy = -70.75696246 Ry Harris-Foulkes estimate = -70.93981621 Ry estimated scf accuracy < 0.53772235 Ry iteration # 2 ecut= 18.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.36E-03, avg # of iterations = 1.0 total cpu time spent up to now is 0.7 secs total energy = -70.74797408 Ry Harris-Foulkes estimate = -70.77687693 Ry estimated scf accuracy < 0.08906399 Ry iteration # 3 ecut= 18.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.57E-04, avg # of iterations = 2.0 total cpu time spent up to now is 0.8 secs total energy = -70.75427887 Ry Harris-Foulkes estimate = -70.75473766 Ry estimated scf accuracy < 0.00241122 Ry iteration # 4 ecut= 18.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.9 secs total energy = -70.75443837 Ry Harris-Foulkes estimate = -70.75445713 Ry estimated scf accuracy < 0.00003810 Ry iteration # 5 ecut= 18.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.38E-07, avg # of iterations = 9.0 total cpu time spent up to now is 1.1 secs total energy = -70.74792325 Ry Harris-Foulkes estimate = -70.74792324 Ry estimated scf accuracy < 0.00000142 Ry iteration # 6 ecut= 18.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.85E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 144 PWs) bands (ev): -12.2285 -11.8060 -0.1530 1.9646 6.9306 6.9308 7.9258 7.9259 12.2469 18.3083 18.3089 18.9456 the Fermi energy is 8.1765 ev * XDM dispersion a1 = 0.327500 a2 (ang) = 2.767300 a2 (bohr) = 5.229439 + Volumes and moments # All results in atomic units (Hartree,bohr) # i V Vfree M1 M2 M3 1 3.502570E+01 3.899308E+01 3.018403E+00 3.883027E+01 7.140367E+02 2 3.502051E+01 3.899308E+01 3.030460E+00 3.886995E+01 7.135457E+02 3 3.502564E+01 3.899308E+01 3.018407E+00 3.883029E+01 7.140367E+02 4 3.502047E+01 3.899308E+01 3.030458E+00 3.886997E+01 7.135459E+02 + Dispersion coefficients # All results in atomic units (Hartree,bohr). # i j C6 C8 C10 Rc Rvdw 1 1 1.610111E+01 6.213985E+02 2.642716E+04 6.366254E+00 7.314387E+00 2 1 1.613200E+01 6.216692E+02 2.640908E+04 6.362124E+00 7.313035E+00 2 2 1.616303E+01 6.219413E+02 2.639104E+04 6.357992E+00 7.311682E+00 3 1 1.610111E+01 6.213981E+02 2.642714E+04 6.366253E+00 7.314387E+00 3 2 1.613200E+01 6.216689E+02 2.640906E+04 6.362123E+00 7.313034E+00 3 3 1.610111E+01 6.213978E+02 2.642712E+04 6.366252E+00 7.314387E+00 4 1 1.613199E+01 6.216690E+02 2.640907E+04 6.362126E+00 7.313035E+00 4 2 1.616301E+01 6.219411E+02 2.639103E+04 6.357994E+00 7.311682E+00 4 3 1.613199E+01 6.216686E+02 2.640905E+04 6.362124E+00 7.313035E+00 4 4 1.616300E+01 6.219408E+02 2.639103E+04 6.357995E+00 7.311682E+00 + van der Waals energies, forces and stresses (Ry,bohr) Evdw(total,Ry) = -3.716185694922E-02 Evdw(C6,Ry) = -1.857211334123E-02 Evdw(C8,Ry) = -1.079408362251E-02 Evdw(C10,Ry) = -7.795659985485E-03 Fvdw (001,Ry/bohr) = 1.076050516163E-09 -6.212580412317E-10 4.723204726666E-19 Fvdw (002,Ry/bohr) = -8.314769487548E-10 4.800534397290E-10 3.039146901424E-19 Fvdw (003,Ry/bohr) = -1.008476748011E-09 5.822443122440E-10 -7.504372976073E-20 Fvdw (004,Ry/bohr) = 7.639031782511E-10 -4.410397078332E-10 -1.095062592223E-21 sigma_vdw (Ry/bohr**3) = -1.671678619646E-04 3.653079667697E-11 3.867881785660E-22 3.653079667697E-11 -1.671678197825E-04 9.854642345207E-22 3.867881785660E-22 9.854642345207E-22 -1.954498798975E-04 sigma_vdw (GPa) = -2.459123736448E+00 5.373864818508E-07 5.689849590171E-18 5.373864818508E-07 -2.459123115928E+00 1.449667694526E-17 5.689849590171E-18 1.449667694526E-17 -2.875166514025E+00 ! total energy = -70.78508555 Ry Harris-Foulkes estimate = -70.78508533 Ry estimated scf accuracy < 0.00000024 Ry total all-electron energy = -301.841492 Ry The total energy is the sum of the following terms: one-electron contribution = -4.01450216 Ry hartree contribution = 12.15493336 Ry xc contribution = -16.66359122 Ry ewald contribution = -35.87244982 Ry Dispersion XDM Correction = -0.03716186 Ry one-center paw contrib. = -26.35883785 Ry smearing contrib. (-TS) = 0.00652398 Ry convergence has been achieved in 6 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00002656 -0.00001534 0.00000000 atom 2 type 1 force = -0.00002956 0.00001707 0.00000000 atom 3 type 1 force = -0.00002656 0.00001534 0.00000000 atom 4 type 1 force = 0.00002956 -0.00001707 0.00000000 Total force = 0.000065 Total SCF correction = 0.000080 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=-2730.14 -0.01813130 -0.00000035 0.00000000 -2667.21 -0.05 0.00 -0.00000035 -0.01813170 0.00000000 -0.05 -2667.26 0.00 0.00000000 0.00000000 -0.01941433 0.00 0.00 -2855.95 Writing output data file pwscf.save init_run : 0.58s CPU 0.33s WALL ( 1 calls) electrons : 6.05s CPU 3.75s WALL ( 1 calls) forces : 0.11s CPU 0.09s WALL ( 1 calls) stress : 0.19s CPU 0.14s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.00s WALL ( 1 calls) potinit : 0.33s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 0.06s CPU 0.03s WALL ( 6 calls) sum_band : 0.22s CPU 0.07s WALL ( 6 calls) v_of_rho : 0.23s CPU 0.15s WALL ( 7 calls) newd : 0.12s CPU 0.03s WALL ( 7 calls) PAW_pot : 1.92s CPU 0.55s WALL ( 7 calls) mix_rho : 0.02s CPU 0.02s 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 : 0.04s CPU 0.02s WALL ( 26 calls) s_psi : 0.00s CPU 0.00s WALL ( 26 calls) g_psi : 0.00s CPU 0.00s WALL ( 19 calls) rdiaghg : 0.01s CPU 0.01s WALL ( 25 calls) Called by h_psi: h_psi:pot : 0.04s CPU 0.02s WALL ( 26 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 26 calls) vloc_psi : 0.04s CPU 0.02s WALL ( 26 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 26 calls) General routines calbec : 0.01s CPU 0.00s WALL ( 37 calls) fft : 0.24s CPU 0.13s WALL ( 171 calls) ffts : 0.01s CPU 0.00s WALL ( 19 calls) fftw : 0.07s CPU 0.02s WALL ( 350 calls) interpolate : 0.05s CPU 0.02s WALL ( 19 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) PWSCF : 7.05s CPU 4.44s WALL This run was terminated on: 0: 2:54 3Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=