Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:11:58 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 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 118 55 18 1712 556 102 Max 119 56 19 1715 558 104 Sum 475 223 73 6855 2229 411 bravais-lattice index = 2 lattice parameter (alat) = 7.4200 a.u. unit-cell volume = 102.1296 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 250.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.420000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Pt read from file: /home/pietro/espresso-svn/pseudo/Pt.rel-pz-n-rrkjus.UPF MD5 check sum: 4baafe8ec1942611396c7a5466f52249 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1277 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 2 l(4) = 2 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pt 10.00 195.07800 Pt( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 2 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000 Dense grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 2229 G-vectors FFT dimensions: ( 20, 20, 20) Estimated max dynamical RAM per process > 3.81Mb Estimated total allocated dynamical RAM > 15.22Mb Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 9.99989, renormalised to 10.00000 Starting wfc are 12 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 0.5 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.57E-05, avg # of iterations = 3.0 total cpu time spent up to now is 0.7 secs total energy = -69.50295795 Ry Harris-Foulkes estimate = -69.50457718 Ry estimated scf accuracy < 0.00286164 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.8 secs total energy = -69.50353153 Ry Harris-Foulkes estimate = -69.50383508 Ry estimated scf accuracy < 0.00052124 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-06, avg # of iterations = 2.0 total cpu time spent up to now is 0.9 secs total energy = -69.50364564 Ry Harris-Foulkes estimate = -69.50365148 Ry estimated scf accuracy < 0.00002195 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1.0 secs total energy = -69.50364750 Ry Harris-Foulkes estimate = -69.50364751 Ry estimated scf accuracy < 0.00000002 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1.0 secs End of self-consistent calculation k =-0.2500 0.2500 0.2500 ( 289 PWs) bands (ev): 9.3170 9.3170 13.3104 13.3104 13.5795 13.5795 14.7740 14.7740 16.0687 16.0687 16.6619 16.6619 31.1505 31.1505 35.9702 35.9702 39.8080 39.8081 k = 0.2500-0.2500 0.7500 ( 283 PWs) bands (ev): 11.2908 11.2908 12.4158 12.4158 13.9356 13.9356 15.5885 15.5885 17.8742 17.8742 20.6638 20.6638 25.0086 25.0086 31.6341 31.6341 33.8372 33.8372 the Fermi energy is 17.9726 ev ! total energy = -69.50364756 Ry Harris-Foulkes estimate = -69.50364757 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 17.02511136 Ry hartree contribution = 3.82830533 Ry xc contribution = -28.56280110 Ry ewald contribution = -61.79059399 Ry smearing contrib. (-TS) = -0.00366916 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 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -23.03 -0.00015656 0.00000000 0.00000000 -23.03 0.00 0.00 0.00000000 -0.00015656 0.00000000 0.00 -23.03 0.00 0.00000000 0.00000000 -0.00015656 0.00 0.00 -23.03 Writing output data file platinum.save init_run : 0.30s CPU 0.39s WALL ( 1 calls) electrons : 0.46s CPU 0.51s WALL ( 1 calls) forces : 0.03s CPU 0.04s WALL ( 1 calls) stress : 0.15s CPU 0.16s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.17s CPU 0.19s WALL ( 6 calls) sum_band : 0.13s CPU 0.15s WALL ( 6 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 6 calls) newd : 0.15s CPU 0.17s WALL ( 6 calls) mix_rho : 0.01s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.00s WALL ( 30 calls) cegterg : 0.17s CPU 0.18s WALL ( 12 calls) Called by sum_band: sum_band:bec : 0.01s CPU 0.02s WALL ( 12 calls) addusdens : 0.09s CPU 0.10s WALL ( 6 calls) Called by *egterg: h_psi : 0.07s CPU 0.09s WALL ( 46 calls) s_psi : 0.01s CPU 0.01s WALL ( 46 calls) g_psi : 0.00s CPU 0.00s WALL ( 32 calls) cdiaghg : 0.05s CPU 0.05s WALL ( 42 calls) Called by h_psi: h_psi:pot : 0.07s CPU 0.09s WALL ( 46 calls) h_psi:calbec : 0.00s CPU 0.01s WALL ( 46 calls) vloc_psi : 0.05s CPU 0.07s WALL ( 46 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 46 calls) General routines calbec : 0.00s CPU 0.02s WALL ( 68 calls) fft : 0.02s CPU 0.05s WALL ( 149 calls) ffts : 0.00s CPU 0.00s WALL ( 48 calls) fftw : 0.05s CPU 0.06s WALL ( 2864 calls) interpolate : 0.01s CPU 0.01s WALL ( 48 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls) Parallel routines fft_scatter : 0.04s CPU 0.04s WALL ( 3061 calls) PWSCF : 1.16s CPU 1.35s WALL This run was terminated on: 13:11:59 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=