Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15:20:35 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 Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in ATOMIC_POSITIONS card Message from routine read_cards : ATOMIC_POSITIONS: units set to alat 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 21 1712 556 132 Max 119 56 22 1715 558 135 Sum 475 223 85 6855 2229 531 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= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500 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 > 4.11Mb Estimated total allocated dynamical RAM > 16.45Mb 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 0.6 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 = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.30E-05, avg # of iterations = 2.6 total cpu time spent up to now is 1.1 secs total energy = -69.48988637 Ry Harris-Foulkes estimate = -69.49433857 Ry estimated scf accuracy < 0.00670942 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1.3 secs total energy = -69.49164225 Ry Harris-Foulkes estimate = -69.49266681 Ry estimated scf accuracy < 0.00172714 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-05, avg # of iterations = 1.9 total cpu time spent up to now is 1.5 secs total energy = -69.49202894 Ry Harris-Foulkes estimate = -69.49202888 Ry estimated scf accuracy < 0.00002132 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-07, avg # of iterations = 2.3 total cpu time spent up to now is 1.7 secs total energy = -69.49203227 Ry Harris-Foulkes estimate = -69.49203228 Ry estimated scf accuracy < 0.00000005 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-10, avg # of iterations = 2.8 total cpu time spent up to now is 1.9 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 289 PWs) bands (ev): 7.8773 7.8773 13.2285 13.2285 13.4257 13.4257 14.4368 14.4368 15.9218 15.9218 16.1356 16.1356 35.3888 35.3888 36.0588 36.0588 39.4167 39.4167 k =-0.3750 0.3750-0.1250 ( 290 PWs) bands (ev): 10.2485 10.2485 12.9949 12.9949 13.5526 13.5526 14.7273 14.7273 15.8278 15.8278 17.6672 17.6672 29.6952 29.6952 34.5989 34.5989 37.2965 37.2965 k = 0.3750-0.3750 0.6250 ( 280 PWs) bands (ev): 10.6350 10.6350 13.0653 13.0653 14.2333 14.2333 15.0188 15.0188 17.6444 17.6444 19.5042 19.5042 23.6869 23.6869 34.1691 34.1691 35.7959 35.7959 k = 0.1250-0.1250 0.3750 ( 293 PWs) bands (ev): 9.3017 9.3017 12.6953 12.6953 13.7320 13.7320 14.9237 14.9237 15.6310 15.6310 16.6854 16.6854 33.0449 33.0449 36.5818 36.5818 37.3440 37.3440 k =-0.1250 0.6250 0.1250 ( 287 PWs) bands (ev): 10.8906 10.8906 11.8393 11.8393 14.0052 14.0052 15.7853 15.7853 17.0471 17.0471 17.7776 17.7776 29.8170 29.8170 33.2622 33.2622 34.5893 34.5893 k = 0.6250-0.1250 0.8750 ( 282 PWs) bands (ev): 11.6201 11.6201 12.1710 12.1710 13.7375 13.7375 15.9938 15.9938 17.6833 17.6833 22.8382 22.8382 24.6333 24.6333 28.6989 28.6989 31.3277 31.3277 k = 0.3750 0.1250 0.6250 ( 283 PWs) bands (ev): 11.4014 11.4014 12.7861 12.7861 13.1471 13.1471 15.2392 15.2392 16.8789 16.8789 19.5396 19.5396 26.7744 26.7744 31.9764 31.9764 34.7571 34.7571 k =-0.1250-0.8750 0.1250 ( 282 PWs) bands (ev): 10.7840 10.7840 11.2344 11.2344 15.8000 15.8000 16.9101 16.9101 17.9860 17.9860 20.3552 20.3552 26.3672 26.3672 29.2333 29.2333 31.0472 31.0472 k =-0.3750 0.3750 0.3750 ( 281 PWs) bands (ev): 10.1221 10.1221 13.2690 13.2690 14.3333 14.3333 14.8702 14.8702 16.8990 16.8990 17.4666 17.4666 26.2479 26.2479 34.5192 34.5192 38.0605 38.0606 k = 0.3750-0.3750 1.1250 ( 280 PWs) bands (ev): 11.5834 11.5834 12.6785 12.6785 13.7598 13.7598 15.1958 15.1958 17.0709 17.0709 21.4660 21.4660 24.6723 24.6723 29.9113 29.9113 35.7350 35.7351 the Fermi energy is 17.7097 ev ! total energy = -69.49203230 Ry Harris-Foulkes estimate = -69.49203230 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 17.06731152 Ry hartree contribution = 3.77047362 Ry xc contribution = -28.53653475 Ry ewald contribution = -61.79059399 Ry smearing contrib. (-TS) = -0.00268870 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= -22.58 -0.00015347 -0.00000000 0.00000000 -22.58 -0.00 0.00 -0.00000000 -0.00015347 -0.00000000 -0.00 -22.58 -0.00 0.00000000 -0.00000000 -0.00015347 0.00 -0.00 -22.58 Writing output data file Pt.save init_run : 0.33s CPU 0.41s WALL ( 1 calls) electrons : 1.30s CPU 1.36s WALL ( 1 calls) forces : 0.06s CPU 0.06s WALL ( 1 calls) stress : 0.18s CPU 0.19s WALL ( 1 calls) Called by init_run: wfcinit : 0.04s CPU 0.04s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.88s CPU 0.92s WALL ( 6 calls) sum_band : 0.27s CPU 0.28s WALL ( 6 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 6 calls) newd : 0.16s CPU 0.16s WALL ( 6 calls) mix_rho : 0.00s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 150 calls) cegterg : 0.85s CPU 0.89s WALL ( 60 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.08s WALL ( 60 calls) addusdens : 0.10s CPU 0.10s WALL ( 6 calls) Called by *egterg: h_psi : 0.40s CPU 0.44s WALL ( 233 calls) s_psi : 0.05s CPU 0.06s WALL ( 233 calls) g_psi : 0.00s CPU 0.00s WALL ( 163 calls) cdiaghg : 0.22s CPU 0.22s WALL ( 213 calls) Called by h_psi: h_psi:pot : 0.40s CPU 0.44s WALL ( 233 calls) h_psi:calbec : 0.04s CPU 0.05s WALL ( 233 calls) vloc_psi : 0.30s CPU 0.33s WALL ( 233 calls) add_vuspsi : 0.06s CPU 0.05s WALL ( 233 calls) General routines calbec : 0.06s CPU 0.08s WALL ( 343 calls) fft : 0.04s CPU 0.03s WALL ( 149 calls) ffts : 0.00s CPU 0.00s WALL ( 48 calls) fftw : 0.27s CPU 0.30s WALL ( 14084 calls) interpolate : 0.01s CPU 0.01s WALL ( 48 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) Parallel routines fft_scatter : 0.14s CPU 0.13s WALL ( 14281 calls) PWSCF : 2.09s CPU 2.26s WALL This run was terminated on: 15:20:37 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=