Program PWSCF v.6.3 starts on 20Apr2019 at 11:23:48 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 12 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 12 Reading input from espresso.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 IMPORTANT: XC functional enforced from input : Exchange-correlation = SCAN ( 0 0 0 0 0 5) Any further DFT definition will be discarded Please, verify this is what you really want Message from routine read_upf:: Pseudo file /home/shoaib/.burai/.pseudopot/Ni.pbe-n-nc.UPF has been successfully fixed on the fly. To avoid this message in the future you can permanently fix your pseudo files following instructions given in: https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md 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 35 11 4 466 88 22 Max 36 12 5 469 90 25 Sum 421 139 55 5601 1067 283 Title: lsda_6.3(SCF) bravais-lattice index = 2 lattice parameter (alat) = 6.4800 a.u. unit-cell volume = 68.0245 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 24.0000 Ry charge density cutoff = 288.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.4000 number of iterations used = 8 plain mixing Exchange-correlation = SCAN ( 0 0 0 0 0 5) celldm(1)= 6.480003 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 Ni read from file: /pseudopotentials/Ni.pbe-n-nc.UPF MD5 check sum: 6e9bff8029b02a3549034f70dac3666e Pseudo is Norm-conserving + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Using radial grid of 1195 points, 2 beta functions with: l(1) = 1 l(2) = 2 atomic species valence mass pseudopotential Ni 10.00 58.69000 Ni( 1.00) Starting magnetic structure atomic species magnetization Ni 0.700 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 60 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.0625000 0.0625000 0.0625000), wk = 0.0039062 k( 2) = ( -0.1875000 0.1875000 -0.0625000), wk = 0.0117188 k( 3) = ( -0.3125000 0.3125000 -0.1875000), wk = 0.0117188 k( 4) = ( -0.4375000 0.4375000 -0.3125000), wk = 0.0117188 k( 5) = ( 0.4375000 -0.4375000 0.5625000), wk = 0.0117188 k( 6) = ( 0.3125000 -0.3125000 0.4375000), wk = 0.0117188 k( 7) = ( 0.1875000 -0.1875000 0.3125000), wk = 0.0117188 k( 8) = ( 0.0625000 -0.0625000 0.1875000), wk = 0.0117188 k( 9) = ( -0.0625000 0.3125000 0.0625000), wk = 0.0117188 k( 10) = ( -0.1875000 0.4375000 -0.0625000), wk = 0.0234375 k( 11) = ( -0.3125000 0.5625000 -0.1875000), wk = 0.0234375 k( 12) = ( 0.5625000 -0.3125000 0.6875000), wk = 0.0234375 k( 13) = ( 0.4375000 -0.1875000 0.5625000), wk = 0.0234375 k( 14) = ( 0.3125000 -0.0625000 0.4375000), wk = 0.0234375 k( 15) = ( 0.1875000 0.0625000 0.3125000), wk = 0.0234375 k( 16) = ( -0.0625000 0.5625000 0.0625000), wk = 0.0117188 k( 17) = ( -0.1875000 0.6875000 -0.0625000), wk = 0.0234375 k( 18) = ( 0.6875000 -0.1875000 0.8125000), wk = 0.0234375 k( 19) = ( 0.5625000 -0.0625000 0.6875000), wk = 0.0234375 k( 20) = ( 0.4375000 0.0625000 0.5625000), wk = 0.0234375 k( 21) = ( 0.3125000 0.1875000 0.4375000), wk = 0.0234375 k( 22) = ( -0.0625000 0.8125000 0.0625000), wk = 0.0117188 k( 23) = ( 0.8125000 -0.0625000 0.9375000), wk = 0.0234375 k( 24) = ( 0.6875000 0.0625000 0.8125000), wk = 0.0234375 k( 25) = ( 0.5625000 0.1875000 0.6875000), wk = 0.0234375 k( 26) = ( 0.4375000 0.3125000 0.5625000), wk = 0.0234375 k( 27) = ( -0.0625000 -0.9375000 0.0625000), wk = 0.0117188 k( 28) = ( -0.1875000 -0.8125000 -0.0625000), wk = 0.0234375 k( 29) = ( -0.3125000 -0.6875000 -0.1875000), wk = 0.0234375 k( 30) = ( -0.0625000 -0.6875000 0.0625000), wk = 0.0117188 k( 31) = ( -0.1875000 -0.5625000 -0.0625000), wk = 0.0234375 k( 32) = ( -0.0625000 -0.4375000 0.0625000), wk = 0.0117188 k( 33) = ( -0.1875000 0.1875000 0.1875000), wk = 0.0039062 k( 34) = ( -0.3125000 0.3125000 0.0625000), wk = 0.0117188 k( 35) = ( -0.4375000 0.4375000 -0.0625000), wk = 0.0117188 k( 36) = ( 0.4375000 -0.4375000 0.8125000), wk = 0.0117188 k( 37) = ( 0.3125000 -0.3125000 0.6875000), wk = 0.0117188 k( 38) = ( 0.1875000 -0.1875000 0.5625000), wk = 0.0117188 k( 39) = ( -0.1875000 0.4375000 0.1875000), wk = 0.0117188 k( 40) = ( -0.3125000 0.5625000 0.0625000), wk = 0.0234375 k( 41) = ( 0.5625000 -0.3125000 0.9375000), wk = 0.0234375 k( 42) = ( 0.4375000 -0.1875000 0.8125000), wk = 0.0234375 k( 43) = ( 0.3125000 -0.0625000 0.6875000), wk = 0.0234375 k( 44) = ( -0.1875000 0.6875000 0.1875000), wk = 0.0117188 k( 45) = ( 0.6875000 -0.1875000 1.0625000), wk = 0.0234375 k( 46) = ( 0.5625000 -0.0625000 0.9375000), wk = 0.0234375 k( 47) = ( 0.4375000 0.0625000 0.8125000), wk = 0.0234375 k( 48) = ( -0.1875000 -1.0625000 0.1875000), wk = 0.0117188 k( 49) = ( -0.3125000 -0.9375000 0.0625000), wk = 0.0234375 k( 50) = ( -0.1875000 -0.8125000 0.1875000), wk = 0.0117188 k( 51) = ( -0.3125000 0.3125000 0.3125000), wk = 0.0039062 k( 52) = ( -0.4375000 0.4375000 0.1875000), wk = 0.0117188 k( 53) = ( 0.4375000 -0.4375000 1.0625000), wk = 0.0117188 k( 54) = ( 0.3125000 -0.3125000 0.9375000), wk = 0.0117188 k( 55) = ( -0.3125000 0.5625000 0.3125000), wk = 0.0117188 k( 56) = ( 0.5625000 -0.3125000 1.1875000), wk = 0.0234375 k( 57) = ( 0.4375000 -0.1875000 1.0625000), wk = 0.0234375 k( 58) = ( -0.3125000 -1.1875000 0.3125000), wk = 0.0117188 k( 59) = ( -0.4375000 0.4375000 0.4375000), wk = 0.0039062 k( 60) = ( 0.4375000 -0.4375000 1.3125000), wk = 0.0117188 Dense grid: 5601 G-vectors FFT dimensions: ( 25, 25, 25) Smooth grid: 1067 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 1.39 MB Estimated total dynamical RAM > 16.62 MB Generating pointlists ... new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1 Check: negative core charge= -0.001579 Initial potential from superposition of free atoms starting charge 9.99975, renormalised to 10.00000 Starting wfcs are 9 randomized atomic wfcs total cpu time spent up to now is 0.3 secs Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 1.0 secs total energy = -55.77428317 Ry Harris-Foulkes estimate = -59.85194804 Ry estimated scf accuracy < 27.98169159 Ry total magnetization = 1.17 Bohr mag/cell absolute magnetization = 1.26 Bohr mag/cell iteration # 2 ecut= 24.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 1.9 secs total energy = -56.45663956 Ry Harris-Foulkes estimate = -56.71989564 Ry estimated scf accuracy < 4.32464995 Ry total magnetization = 1.72 Bohr mag/cell absolute magnetization = 1.76 Bohr mag/cell iteration # 3 ecut= 24.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.6 total cpu time spent up to now is 2.3 secs total energy = -56.65477765 Ry Harris-Foulkes estimate = -56.59784276 Ry estimated scf accuracy < 1.55213270 Ry total magnetization = 1.17 Bohr mag/cell absolute magnetization = 1.19 Bohr mag/cell iteration # 4 ecut= 24.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 2.6 secs total energy = -56.68461536 Ry Harris-Foulkes estimate = -56.68089350 Ry estimated scf accuracy < 0.13101170 Ry total magnetization = 0.52 Bohr mag/cell absolute magnetization = 0.56 Bohr mag/cell iteration # 5 ecut= 24.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 1.1 total cpu time spent up to now is 2.9 secs total energy = -56.69032443 Ry Harris-Foulkes estimate = -56.68748198 Ry estimated scf accuracy < 0.05496539 Ry total magnetization = 0.36 Bohr mag/cell absolute magnetization = 0.40 Bohr mag/cell iteration # 6 ecut= 24.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 5.50E-04, avg # of iterations = 1.1 total cpu time spent up to now is 3.3 secs total energy = -56.69246681 Ry Harris-Foulkes estimate = -56.69137627 Ry estimated scf accuracy < 0.01325605 Ry total magnetization = 0.25 Bohr mag/cell absolute magnetization = 0.27 Bohr mag/cell iteration # 7 ecut= 24.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 1.3 total cpu time spent up to now is 3.6 secs total energy = -56.69301842 Ry Harris-Foulkes estimate = -56.69285616 Ry estimated scf accuracy < 0.00525269 Ry total magnetization = 0.18 Bohr mag/cell absolute magnetization = 0.20 Bohr mag/cell iteration # 8 ecut= 24.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 5.25E-05, avg # of iterations = 1.1 total cpu time spent up to now is 4.2 secs total energy = -56.69345082 Ry Harris-Foulkes estimate = -56.69346291 Ry estimated scf accuracy < 0.00079294 Ry total magnetization = 0.09 Bohr mag/cell absolute magnetization = 0.10 Bohr mag/cell iteration # 9 ecut= 24.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 7.93E-06, avg # of iterations = 1.5 total cpu time spent up to now is 5.2 secs total energy = -56.69350560 Ry Harris-Foulkes estimate = -56.69346093 Ry estimated scf accuracy < 0.00085856 Ry total magnetization = 0.09 Bohr mag/cell absolute magnetization = 0.09 Bohr mag/cell iteration # 10 ecut= 24.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 7.93E-06, avg # of iterations = 1.0 total cpu time spent up to now is 6.0 secs total energy = -56.69356791 Ry Harris-Foulkes estimate = -56.69357147 Ry estimated scf accuracy < 0.00031238 Ry total magnetization = 0.05 Bohr mag/cell absolute magnetization = 0.05 Bohr mag/cell iteration # 11 ecut= 24.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.12E-06, avg # of iterations = 1.1 total cpu time spent up to now is 6.3 secs total energy = -56.69358947 Ry Harris-Foulkes estimate = -56.69356981 Ry estimated scf accuracy < 0.00038323 Ry total magnetization = 0.05 Bohr mag/cell absolute magnetization = 0.06 Bohr mag/cell iteration # 12 ecut= 24.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.12E-06, avg # of iterations = 1.0 total cpu time spent up to now is 6.7 secs total energy = -56.69359500 Ry Harris-Foulkes estimate = -56.69359830 Ry estimated scf accuracy < 0.00031817 Ry total magnetization = 0.04 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration # 13 ecut= 24.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.12E-06, avg # of iterations = 1.0 total cpu time spent up to now is 7.0 secs total energy = -56.69359747 Ry Harris-Foulkes estimate = -56.69359603 Ry estimated scf accuracy < 0.00034616 Ry total magnetization = 0.03 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration # 14 ecut= 24.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.12E-06, avg # of iterations = 1.0 total cpu time spent up to now is 7.3 secs total energy = -56.69359019 Ry Harris-Foulkes estimate = -56.69359753 Ry estimated scf accuracy < 0.00034330 Ry total magnetization = 0.03 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration # 15 ecut= 24.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.12E-06, avg # of iterations = 1.0 total cpu time spent up to now is 7.7 secs total energy = -56.69356971 Ry Harris-Foulkes estimate = -56.69359053 Ry estimated scf accuracy < 0.00038057 Ry total magnetization = 0.03 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration # 16 ecut= 24.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.12E-06, avg # of iterations = 1.1 total cpu time spent up to now is 8.1 secs total energy = -56.69359748 Ry Harris-Foulkes estimate = -56.69357123 Ry estimated scf accuracy < 0.00049345 Ry total magnetization = 0.04 Bohr mag/cell absolute magnetization = 0.05 Bohr mag/cell iteration # 17 ecut= 24.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.12E-06, avg # of iterations = 1.0 total cpu time spent up to now is 8.5 secs total energy = -56.69343050 Ry Harris-Foulkes estimate = -56.69360252 Ry estimated scf accuracy < 0.00030052 Ry total magnetization = 0.03 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell iteration # 18 ecut= 24.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 3.01E-06, avg # of iterations = 2.0 total cpu time spent up to now is 9.0 secs total energy = -56.69362386 Ry Harris-Foulkes estimate = -56.69360274 Ry estimated scf accuracy < 0.00013544 Ry total magnetization = -0.02 Bohr mag/cell absolute magnetization = 0.03 Bohr mag/cell iteration # 19 ecut= 24.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.35E-06, avg # of iterations = 1.0 total cpu time spent up to now is 9.3 secs total energy = -56.69363637 Ry Harris-Foulkes estimate = -56.69363361 Ry estimated scf accuracy < 0.00002672 Ry total magnetization = -0.01 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 20 ecut= 24.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 1.6 total cpu time spent up to now is 9.7 secs total energy = -56.69364213 Ry Harris-Foulkes estimate = -56.69364201 Ry estimated scf accuracy < 0.00000123 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 21 ecut= 24.00 Ry beta= 0.40 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 2.1 Magnetic moment per site: atom: 1 charge: 7.7330 magn: -0.0002 constr: 0.0000 total cpu time spent up to now is 10.1 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 27.7229 ev ! total energy = -56.69364267 Ry Harris-Foulkes estimate = -56.69364265 Ry estimated scf accuracy < 0.00000006 Ry The total energy is the sum of the following terms: one-electron contribution = 20.48281687 Ry hartree contribution = 4.14387524 Ry xc contribution = -10.56608490 Ry ewald contribution = -70.75400952 Ry smearing contrib. (-TS) = -0.00024037 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 21 iterations Writing meta-gga kinetic term Writing output data file espresso.save/ Writing meta-gga kinetic term init_run : 0.14s CPU 0.17s WALL ( 1 calls) electrons : 6.86s CPU 9.78s WALL ( 1 calls) Called by init_run: wfcinit : 0.12s CPU 0.14s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 5.58s CPU 7.93s WALL ( 21 calls) sum_band : 1.10s CPU 1.65s WALL ( 21 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 22 calls) mix_rho : 0.02s CPU 0.03s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 5160 calls) cegterg : 5.51s CPU 7.81s WALL ( 2520 calls) Called by sum_band: Called by *egterg: h_psi : 4.84s CPU 6.72s WALL ( 6324 calls) g_psi : 0.00s CPU 0.00s WALL ( 3684 calls) cdiaghg : 0.46s CPU 0.63s WALL ( 6204 calls) Called by h_psi: h_psi:pot : 1.32s CPU 1.82s WALL ( 6324 calls) h_psi:calbec : 0.10s CPU 0.15s WALL ( 6324 calls) vloc_psi : 1.19s CPU 1.64s WALL ( 6324 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 6324 calls) h_psi_meta : 3.52s CPU 4.90s WALL ( 6324 calls) General routines calbec : 0.09s CPU 0.14s WALL ( 6324 calls) fft : 0.04s CPU 0.05s WALL ( 668 calls) ffts : 0.00s CPU 0.00s WALL ( 172 calls) fftw : 5.36s CPU 7.62s WALL ( 445848 calls) interpolate : 0.01s CPU 0.01s WALL ( 88 calls) Parallel routines fft_scatt_xy : 0.44s CPU 0.54s WALL ( 446688 calls) fft_scatt_yz : 3.56s CPU 5.37s WALL ( 446688 calls) PWSCF : 7.23s CPU 10.19s WALL This run was terminated on: 11:23:59 20Apr2019 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=