Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:11:29 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 version Reading input from noncolin-1.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 Atomic positions and unit cell read from directory: /home/giannozz/trunk/espresso/test-suite/..//tempdir/pwscf.save/ file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 307 155 55 3367 1205 249 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/giannozz/trunk/espresso/test-suite/..//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) 48 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= 14 (tetrahedron method) cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 2) = ( 0.0000000 -0.1666667 0.3333333), wk = 0.1111111 k( 3) = ( 0.0000000 -0.3333333 0.5000000), wk = 0.1111111 k( 4) = ( -0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 5) = ( -0.1666667 -0.1666667 0.5000000), wk = 0.1111111 k( 6) = ( -0.1666667 0.6666667 -0.3333333), wk = 0.1111111 k( 7) = ( -0.3333333 0.3333333 0.1666667), wk = 0.1111111 k( 8) = ( 0.5000000 -0.5000000 0.1666667), wk = 0.0555556 k( 9) = ( 0.5000000 -0.6666667 0.3333333), wk = 0.1111111 k( 10) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0277778 k( 11) = ( 0.0000000 -0.1666667 0.6666667), wk = 0.1111111 k( 12) = ( -0.1666667 0.8333333 -0.1666667), wk = 0.0370370 k( 13) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0092593 k( 14) = ( 0.0000000 0.0000000 0.8333333), wk = 0.0277778 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 > 13.90 MB 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/giannozz/trunk/espresso/test-suite/..//tempdir/pwscf.save/charge-density.dat Starting wfc are 12 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 15.7 total cpu time spent up to now is 1.8 secs End of band structure calculation k = 0.0000 0.0000 0.1667 ( 148 PWs) bands (ev): 6.0457 6.8219 11.7338 11.7338 11.9057 13.2007 13.6189 14.7118 14.7118 14.9315 16.1886 16.7144 37.3534 38.1243 39.2166 39.2166 k = 0.0000-0.1667 0.3333 ( 154 PWs) bands (ev): 8.0596 8.9643 11.2683 11.6432 12.8902 13.0762 13.8441 14.1393 14.2679 15.8741 16.2341 16.9394 31.2369 32.6216 35.7738 36.5906 k = 0.0000-0.3333 0.5000 ( 150 PWs) bands (ev): 9.1488 10.7823 10.9967 12.4584 13.2931 13.5545 14.3812 14.5189 15.2101 16.3458 17.5700 17.8981 24.0802 25.9915 33.4202 34.1613 k =-0.1667 0.1667 0.1667 ( 150 PWs) bands (ev): 7.1579 7.9665 11.3212 11.3212 12.9407 13.4066 13.4066 14.1787 14.1787 16.0339 16.4702 16.4702 34.7073 34.7073 35.8036 35.8036 k =-0.1667-0.1667 0.5000 ( 151 PWs) bands (ev): 9.7109 10.8528 11.1835 11.5367 12.9078 13.3065 13.8856 14.1537 15.6525 15.9338 17.0689 18.3430 27.9458 28.7616 29.5508 30.1080 k =-0.1667 0.6667-0.3333 ( 146 PWs) bands (ev): 9.9371 10.9342 11.3543 12.0842 13.2769 13.4303 13.5784 14.1756 16.3458 17.3843 19.2158 21.1692 22.6606 24.6363 27.1612 28.5666 k =-0.3333 0.3333 0.1667 ( 148 PWs) bands (ev): 9.2305 10.5624 10.7147 11.4718 13.4050 13.4384 13.6463 13.7267 15.0013 16.5155 16.7770 18.0180 27.5107 29.0808 31.9483 33.0642 k = 0.5000-0.5000 0.1667 ( 156 PWs) bands (ev): 9.3521 10.4640 11.3980 12.8941 13.1391 13.5283 13.7392 14.7332 16.6628 16.8989 17.3446 19.6643 22.4934 24.6105 30.8465 31.9171 k = 0.5000-0.6667 0.3333 ( 150 PWs) bands (ev): 10.1172 10.6778 11.3083 12.3541 13.0356 13.4526 13.5852 13.7680 16.7322 16.9301 18.7833 21.0985 24.7460 25.9552 26.4675 27.4037 k = 0.0000 0.0000 0.5000 ( 144 PWs) bands (ev): 9.4491 10.5968 11.2674 12.2381 12.2381 13.0672 13.8033 14.9150 15.1545 15.1545 16.2430 17.6649 32.4507 32.4507 32.7002 33.8749 k = 0.0000-0.1667 0.6667 ( 144 PWs) bands (ev): 9.9232 10.4676 11.9055 12.2093 12.6597 12.8780 14.3590 15.1258 15.8127 17.7102 18.1918 20.0794 25.2051 26.8352 29.4434 30.7570 k =-0.1667 0.8333-0.1667 ( 143 PWs) bands (ev): 9.9257 9.9257 12.0969 12.0969 12.2839 14.0811 14.0812 15.1109 17.3070 17.3070 22.9816 22.9816 24.5480 24.5480 24.6954 26.1135 k = 0.5000-0.5000 0.5000 ( 152 PWs) bands (ev): 10.7357 10.7357 10.7357 13.0633 13.0633 13.0633 13.7713 13.7714 16.9400 16.9400 23.5806 23.5806 23.5806 25.3545 25.3545 25.3545 k = 0.0000 0.0000 0.8333 ( 144 PWs) bands (ev): 9.4277 9.4287 11.5483 11.6342 13.9816 13.9816 14.2879 17.1870 17.1870 17.6398 21.8296 23.1234 25.9461 25.9461 27.0511 27.0511 the Fermi energy is 14.8214 ev Writing output data file pwscf.save init_run : 0.45s CPU 0.45s WALL ( 1 calls) electrons : 1.20s CPU 1.22s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 1.18s CPU 1.19s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 14 calls) cegterg : 1.10s CPU 1.12s WALL ( 15 calls) Called by sum_band: Called by *egterg: h_psi : 0.53s CPU 0.56s WALL ( 249 calls) s_psi : 0.05s CPU 0.03s WALL ( 249 calls) g_psi : 0.01s CPU 0.01s WALL ( 220 calls) cdiaghg : 0.31s CPU 0.29s WALL ( 234 calls) Called by h_psi: h_psi:pot : 0.53s CPU 0.56s WALL ( 249 calls) h_psi:calbec : 0.03s CPU 0.03s WALL ( 249 calls) vloc_psi : 0.46s CPU 0.50s WALL ( 249 calls) add_vuspsi : 0.04s CPU 0.03s WALL ( 249 calls) General routines calbec : 0.03s CPU 0.03s WALL ( 249 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 0.35s CPU 0.37s WALL ( 9904 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.00s CPU 0.00s WALL ( 28 calls) PWSCF : 1.92s CPU 1.96s WALL This run was terminated on: 10:11:31 12Jul2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=