Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 8:40 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 Atomic positions and unit cell read from directory: /home/pietro/espresso-svn/tempdir/fe.save/ file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S 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 76 38 16 841 301 91 Max 78 39 17 842 302 93 Sum 307 155 67 3367 1205 369 bravais-lattice index = 3 lattice parameter (alat) = 5.2170 a.u. unit-cell volume = 70.9958 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 200.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Noncollinear calculation without spin-orbit celldm(1)= 5.217000 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 0.500000 0.500000 ) a(2) = ( -0.500000 0.500000 0.500000 ) a(3) = ( -0.500000 -0.500000 0.500000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 1.000000 ) b(2) = ( -1.000000 1.000000 0.000000 ) b(3) = ( 0.000000 -1.000000 1.000000 ) PseudoPot. # 1 for Fe read from file: /home/pietro/espresso-svn/pseudo/Fe.pz-nd-rrkjus.UPF MD5 check sum: 2e083728ad07023434bc1cc596eb954d Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated by new atomic code, or converted to UPF format Using radial grid of 957 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84700 Fe( 1.00) 16 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 28 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0357143 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0357143 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0357143 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0357143 k( 7) = ( 0.0000000 0.0000000 0.6000000), wk = 0.0357143 k( 8) = ( 0.0000000 0.0000000 0.7000000), wk = 0.0357143 k( 9) = ( 0.0000000 0.0000000 0.8000000), wk = 0.0357143 k( 10) = ( 0.0000000 0.0000000 0.9000000), wk = 0.0357143 k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0357143 k( 12) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143 k( 13) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0357143 k( 14) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0357143 k( 15) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0357143 k( 16) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0357143 k( 17) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0357143 k( 18) = ( 0.0000000 0.6000000 0.6000000), wk = 0.0357143 k( 19) = ( 0.0000000 0.7000000 0.7000000), wk = 0.0357143 k( 20) = ( 0.0000000 0.8000000 0.8000000), wk = 0.0357143 k( 21) = ( 0.0000000 0.9000000 0.9000000), wk = 0.0357143 k( 22) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0357143 k( 23) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0357143 k( 24) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0357143 k( 25) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0357143 k( 26) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0357143 k( 27) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0357143 k( 28) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0357143 Dense grid: 3367 G-vectors FFT dimensions: ( 24, 24, 24) Smooth grid: 1205 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 1.06Mb Estimated total allocated dynamical RAM > 4.26Mb Generating pointlists ... new r_m : 0.3572 (alat units) 1.8637 (a.u.) for type 1 Check: negative/imaginary core charge= -0.000013 0.000000 The potential is recalculated from file : /home/pietro/espresso-svn/tempdir/fe.save/charge-density.dat Starting wfc are 12 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 24.8 total cpu time spent up to now is 2.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 141 PWs) bands (ev): 5.4382 6.2099 11.7312 11.7313 11.7313 13.5024 13.5024 14.7362 14.7362 14.7362 16.5711 16.5711 39.7154 39.7154 39.7154 40.2525 k = 0.0000 0.0000 0.1000 ( 145 PWs) bands (ev): 5.6601 6.4331 11.7300 11.7300 11.7949 13.3924 13.5454 14.7246 14.7246 14.8075 16.4313 16.6250 38.6082 39.2626 39.6020 39.6020 k = 0.0000 0.0000 0.2000 ( 148 PWs) bands (ev): 6.3036 7.0833 11.7407 11.7407 11.9804 13.0723 13.6680 14.7090 14.7090 15.0156 16.0269 16.7723 36.7279 37.5581 38.8513 38.8513 k = 0.0000 0.0000 0.3000 ( 148 PWs) bands (ev): 7.2917 8.0976 11.8007 11.8007 12.2725 12.5742 13.8672 14.7382 14.7382 15.3442 15.4033 16.9806 35.0348 36.0467 37.0955 37.0955 k = 0.0000 0.0000 0.4000 ( 152 PWs) bands (ev): 8.4527 9.3487 11.9503 11.9546 11.9546 12.6461 14.2041 14.6329 14.8707 14.8707 15.7658 17.2413 33.6942 34.8195 34.8195 34.8894 k = 0.0000 0.0000 0.5000 ( 144 PWs) bands (ev): 9.4491 10.5969 11.2675 12.2381 12.2382 13.0673 13.8035 14.9150 15.1548 15.1548 16.2433 17.6651 32.4506 32.4506 32.7002 33.8750 k = 0.0000 0.0000 0.6000 ( 152 PWs) bands (ev): 9.9021 10.5972 11.4732 12.6639 12.6639 13.0028 13.4959 15.6146 15.6146 16.3272 16.7317 18.5595 30.1681 30.1682 31.5542 31.5542 k = 0.0000 0.0000 0.7000 ( 144 PWs) bands (ev): 9.8286 10.0054 11.7508 12.3060 13.2093 13.2094 13.8893 16.2378 16.2378 17.1818 18.4379 20.1751 28.1104 28.1104 29.4065 29.4065 k = 0.0000 0.0000 0.8000 ( 144 PWs) bands (ev): 9.5311 9.5450 11.6227 11.7701 13.7985 13.7985 14.2058 16.9537 16.9537 17.5455 20.9600 22.3495 26.4056 26.4056 27.5642 27.5642 k = 0.0000 0.0000 0.9000 ( 148 PWs) bands (ev): 9.2540 9.2598 11.4112 11.4337 14.2864 14.2864 14.4112 17.5914 17.5914 17.7822 23.4738 24.5844 25.2367 25.2367 26.2379 26.2379 k = 0.0000 0.0000 1.0000 ( 164 PWs) bands (ev): 9.1545 9.1545 11.3192 11.3193 14.4821 14.4822 14.4822 17.8642 17.8643 17.8643 24.8114 24.8114 24.8114 25.7334 25.7334 25.7334 k = 0.0000 0.0000 0.0000 ( 141 PWs) bands (ev): 5.4382 6.2099 11.7312 11.7313 11.7313 13.5024 13.5024 14.7362 14.7362 14.7362 16.5711 16.5711 39.7154 39.7154 39.7154 40.2525 k = 0.0000 0.1000 0.1000 ( 146 PWs) bands (ev): 5.8774 6.6526 11.6056 11.7187 11.9803 13.3798 13.5132 14.5800 14.6938 15.0113 16.4189 16.5845 37.6143 38.4548 39.1853 39.5874 k = 0.0000 0.2000 0.2000 ( 152 PWs) bands (ev): 7.0755 7.8897 11.2861 11.6486 12.6666 13.2221 13.5514 14.1869 14.4463 15.7754 16.2586 16.6349 33.3778 34.6115 37.3445 38.0461 k = 0.0000 0.3000 0.3000 ( 156 PWs) bands (ev): 8.4475 9.5457 10.9090 11.9261 13.2784 13.5985 13.6206 13.7293 14.1832 16.3724 16.7304 16.8303 28.7064 30.2417 35.2436 35.9136 k = 0.0000 0.4000 0.4000 ( 152 PWs) bands (ev): 8.9393 10.6170 10.6917 13.2987 13.3791 13.6559 13.6953 14.4418 14.7946 16.5522 16.8371 17.8077 24.5234 26.4017 33.7639 34.3764 k = 0.0000 0.5000 0.5000 ( 150 PWs) bands (ev): 8.9469 10.5083 10.9321 13.2496 13.4555 13.7286 14.7912 14.9239 15.6592 16.5749 16.8856 18.2210 22.4226 24.6180 33.2384 33.8247 k = 0.0000 0.6000 0.6000 ( 152 PWs) bands (ev): 8.9393 10.6170 10.6917 13.2987 13.3791 13.6559 13.6953 14.4418 14.7946 16.5522 16.8371 17.8077 24.5234 26.4017 33.7639 34.3764 k = 0.0000 0.7000 0.7000 ( 156 PWs) bands (ev): 8.4475 9.5457 10.9090 11.9261 13.2784 13.5985 13.6206 13.7293 14.1832 16.3724 16.7304 16.8303 28.7064 30.2417 35.2436 35.9136 k = 0.0000 0.8000 0.8000 ( 152 PWs) bands (ev): 7.0755 7.8897 11.2861 11.6486 12.6666 13.2221 13.5514 14.1869 14.4463 15.7754 16.2586 16.6349 33.3778 34.6115 37.3445 38.0461 k = 0.0000 0.9000 0.9000 ( 146 PWs) bands (ev): 5.8774 6.6526 11.6056 11.7187 11.9803 13.3798 13.5132 14.5800 14.6938 15.0113 16.4189 16.5845 37.6143 38.4548 39.1853 39.5874 k = 0.0000 1.0000 1.0000 ( 141 PWs) bands (ev): 5.4382 6.2099 11.7312 11.7313 11.7313 13.5024 13.5024 14.7362 14.7362 14.7362 16.5711 16.5711 39.7154 39.7154 39.7154 40.2525 k = 0.0000 0.0000 0.0000 ( 141 PWs) bands (ev): 5.4382 6.2099 11.7312 11.7313 11.7313 13.5024 13.5024 14.7362 14.7362 14.7362 16.5711 16.5711 39.7154 39.7154 39.7154 40.2525 k = 0.1000 0.1000 0.1000 ( 153 PWs) bands (ev): 6.0909 6.8690 11.5880 11.5880 12.1716 13.4320 13.4320 14.5434 14.5434 15.2169 16.4862 16.4862 37.4580 37.4580 38.3295 38.3295 k = 0.2000 0.2000 0.2000 ( 150 PWs) bands (ev): 7.8190 8.6657 11.1532 11.1532 13.4255 13.4255 13.4647 13.9491 13.9491 16.5037 16.5037 16.5702 33.3006 33.3006 34.4832 34.4833 k = 0.3000 0.3000 0.3000 ( 153 PWs) bands (ev): 9.8520 10.6937 10.6937 11.0281 13.3030 13.3031 13.5679 13.5680 15.6666 16.6975 16.6976 18.6046 29.3737 29.3737 30.7751 30.7751 k = 0.4000 0.4000 0.4000 ( 149 PWs) bands (ev): 10.5408 10.5408 10.9578 12.8249 12.9948 12.9948 13.7144 13.7144 16.8760 16.8760 19.1006 21.4175 26.0966 26.0966 27.6929 27.6968 k = 0.5000 0.5000 0.5000 ( 152 PWs) bands (ev): 10.7357 10.7357 10.7357 13.0635 13.0635 13.0635 13.7714 13.7714 16.9403 16.9403 23.5806 23.5806 23.5806 25.3546 25.3546 25.3546 Writing output data file fe.save init_run : 0.13s CPU 0.16s WALL ( 1 calls) electrons : 1.82s CPU 1.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 1.82s CPU 1.97s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.00s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.00s WALL ( 28 calls) cegterg : 1.74s CPU 1.90s WALL ( 48 calls) Called by sum_band: Called by *egterg: h_psi : 0.56s CPU 0.60s WALL ( 771 calls) s_psi : 0.04s CPU 0.04s WALL ( 771 calls) g_psi : 0.00s CPU 0.00s WALL ( 695 calls) cdiaghg : 0.80s CPU 0.87s WALL ( 723 calls) Called by h_psi: h_psi:pot : 0.56s CPU 0.60s WALL ( 771 calls) h_psi:calbec : 0.05s CPU 0.05s WALL ( 771 calls) vloc_psi : 0.46s CPU 0.50s WALL ( 771 calls) add_vuspsi : 0.05s CPU 0.05s WALL ( 771 calls) General routines calbec : 0.05s CPU 0.05s WALL ( 771 calls) fft : 0.01s CPU 0.01s WALL ( 15 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 0.34s CPU 0.37s WALL ( 27272 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.00s CPU 0.00s WALL ( 28 calls) Parallel routines fft_scatter : 0.14s CPU 0.15s WALL ( 27291 calls) PWSCF : 2.31s CPU 2.54s WALL This run was terminated on: 15: 8:43 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=