Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 17:17:25 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 Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input 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-DF2 ( 1 4 13 0 2 0) Any further DFT definition will be discarded Please, verify this is what you really want file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 65 46 15 2276 1235 259 Max 67 47 16 2279 1237 264 Sum 265 187 61 9111 4943 1045 bravais-lattice index = 4 lattice parameter (alat) = 4.6463 a.u. unit-cell volume = 224.3370 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 16.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 180.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = VDW-DF2 ( 1 4 13 0 2 0) celldm(1)= 4.646303 celldm(2)= 0.000000 celldm(3)= 2.582543 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 2.582543 ) 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 0.387215 ) PseudoPot. # 1 for C read from file: /home/pietro/espresso-svn/pseudo/C.pbe-rrkjus.UPF MD5 check sum: 00fb224312de0c5b6853bd333518df6f Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 627 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients 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) 24 Sym. Ops., with inversion, found (12 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( -0.0000000 0.5773503 0.0000000 ) 3 C tau( 3) = ( 0.0000000 0.0000000 1.2912714 ) 4 C tau( 4) = ( 0.5000000 0.2886751 1.2912714 ) number of k points= 6 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.2165064 0.0968038), wk = 0.2500000 k( 2) = ( 0.1250000 0.5051815 0.0968038), wk = 0.5000000 k( 3) = ( 0.1250000 -0.3608439 0.0968038), wk = 0.5000000 k( 4) = ( 0.1250000 -0.0721688 0.0968038), wk = 0.2500000 k( 5) = ( 0.3750000 0.6495191 0.0968038), wk = 0.2500000 k( 6) = ( 0.3750000 -0.2165064 0.0968038), wk = 0.2500000 Dense grid: 9111 G-vectors FFT dimensions: ( 20, 20, 54) Smooth grid: 4943 G-vectors FFT dimensions: ( 18, 18, 45) Estimated max dynamical RAM per process > 1.68Mb Estimated total allocated dynamical RAM > 6.74Mb Initial potential from superposition of free atoms starting charge 15.99979, 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 0.6 secs per-process dynamical memory: 15.3 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 0.7 secs total energy = -45.91519432 Ry Harris-Foulkes estimate = -46.17496379 Ry estimated scf accuracy < 0.45795420 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-03, avg # of iterations = 2.0 total cpu time spent up to now is 0.8 secs total energy = -45.98706255 Ry Harris-Foulkes estimate = -45.98625579 Ry estimated scf accuracy < 0.00652654 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-05, avg # of iterations = 2.3 total cpu time spent up to now is 0.9 secs total energy = -45.98799936 Ry Harris-Foulkes estimate = -45.98781236 Ry estimated scf accuracy < 0.00049065 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-06, avg # of iterations = 1.7 total cpu time spent up to now is 1.0 secs total energy = -45.98804714 Ry Harris-Foulkes estimate = -45.98804479 Ry estimated scf accuracy < 0.00000380 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-08, avg # of iterations = 3.3 total cpu time spent up to now is 1.1 secs total energy = -45.98805014 Ry Harris-Foulkes estimate = -45.98804999 Ry estimated scf accuracy < 0.00000039 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-09, avg # of iterations = 3.3 total cpu time spent up to now is 1.2 secs total energy = -45.98805017 Ry Harris-Foulkes estimate = -45.98805032 Ry estimated scf accuracy < 0.00000029 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-09, avg # of iterations = 2.7 total cpu time spent up to now is 1.4 secs total energy = -45.98805024 Ry Harris-Foulkes estimate = -45.98805025 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 2.7 total cpu time spent up to now is 1.5 secs total energy = -45.98805025 Ry Harris-Foulkes estimate = -45.98805025 Ry estimated scf accuracy < 2.4E-10 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-12, avg # of iterations = 2.8 total cpu time spent up to now is 1.6 secs total energy = -45.98805025 Ry Harris-Foulkes estimate = -45.98805025 Ry estimated scf accuracy < 1.0E-10 Ry iteration # 10 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-13, avg # of iterations = 2.0 total cpu time spent up to now is 1.7 secs total energy = -45.98805025 Ry Harris-Foulkes estimate = -45.98805025 Ry estimated scf accuracy < 2.3E-12 Ry iteration # 11 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.5 total cpu time spent up to now is 1.8 secs total energy = -45.98805025 Ry Harris-Foulkes estimate = -45.98805025 Ry estimated scf accuracy < 3.9E-12 Ry iteration # 12 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 1.9 secs End of self-consistent calculation k = 0.1250 0.2165 0.0968 ( 619 PWs) bands (ev): -10.9226 -10.6250 0.5417 1.2432 1.2925 2.2667 2.3411 2.3756 k = 0.1250 0.5052 0.0968 ( 628 PWs) bands (ev): -7.4172 -7.1934 -4.4918 -4.3229 0.0729 0.1613 4.5251 5.6480 k = 0.1250-0.3608 0.0968 ( 627 PWs) bands (ev): -9.4789 -9.2084 -1.5254 -1.4068 0.8392 0.9128 2.2610 3.8405 k = 0.1250-0.0722 0.0968 ( 606 PWs) bands (ev): -11.6567 -11.3454 -0.3473 1.4346 3.0140 3.0673 3.6834 3.7231 k = 0.3750 0.6495 0.0968 ( 630 PWs) bands (ev): -5.8295 -5.7180 -4.8644 -4.8222 -2.1580 -2.0523 6.2302 6.8631 k = 0.3750-0.2165 0.0968 ( 623 PWs) bands (ev): -8.7717 -8.5151 -3.1999 -3.0392 1.4121 1.4733 3.0530 4.5048 highest occupied level (ev): 6.8631 ! total energy = -45.98805025 Ry Harris-Foulkes estimate = -45.98805025 Ry estimated scf accuracy < 3.2E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -7.19711967 Ry hartree contribution = 12.04270733 Ry xc contribution = -14.56446051 Ry ewald contribution = -36.26917740 Ry convergence has been achieved in 12 iterations Writing output data file graphite.save init_run : 0.15s CPU 0.18s WALL ( 1 calls) electrons : 1.16s CPU 1.31s WALL ( 1 calls) Called by init_run: wfcinit : 0.03s CPU 0.04s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 0.60s CPU 0.69s WALL ( 12 calls) sum_band : 0.19s CPU 0.20s WALL ( 12 calls) v_of_rho : 0.35s CPU 0.37s WALL ( 13 calls) newd : 0.04s CPU 0.05s WALL ( 13 calls) mix_rho : 0.00s CPU 0.01s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 150 calls) cegterg : 0.58s CPU 0.66s WALL ( 72 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 72 calls) addusdens : 0.05s CPU 0.05s WALL ( 12 calls) Called by *egterg: h_psi : 0.47s CPU 0.52s WALL ( 248 calls) s_psi : 0.02s CPU 0.03s WALL ( 248 calls) g_psi : 0.00s CPU 0.00s WALL ( 170 calls) cdiaghg : 0.03s CPU 0.05s WALL ( 242 calls) Called by h_psi: h_psi:pot : 0.47s CPU 0.52s WALL ( 248 calls) h_psi:calbec : 0.05s CPU 0.04s WALL ( 248 calls) vloc_psi : 0.39s CPU 0.45s WALL ( 248 calls) add_vuspsi : 0.02s CPU 0.03s WALL ( 248 calls) General routines calbec : 0.07s CPU 0.07s WALL ( 320 calls) fft : 0.08s CPU 0.13s WALL ( 853 calls) ffts : 0.01s CPU 0.01s WALL ( 25 calls) fftw : 0.42s CPU 0.49s WALL ( 3988 calls) interpolate : 0.01s CPU 0.02s WALL ( 25 calls) davcio : 0.00s CPU 0.00s WALL ( 6 calls) Parallel routines fft_scatter : 0.10s CPU 0.17s WALL ( 4866 calls) PWSCF : 1.75s CPU 1.98s WALL This run was terminated on: 17:17:27 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=