-------------------------------------------------------------------------- [[19423,1],1]: A high-performance Open MPI point-to-point messaging module was unable to find any relevant network interfaces: Module: OpenFabrics (openib) Host: bionano2 Another transport will be used instead, although this may result in lower performance. NOTE: You can disable this warning by setting the MCA parameter btl_base_warn_component_unused to 0. -------------------------------------------------------------------------- Program PWSCF v.6.5Max starts on 6Dec2019 at 14:23:31 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 4 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 4 Reading input from metaGGA-spin.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= M06L ( 0 0 0 0 0 2 0) Any further DFT definition will be discarded Please, verify this is what you really want file Fe.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Message from routine setup: no reason to have ecutrho>4*ecutwfc Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 164 66 22 2690 682 138 Max 165 67 23 2691 684 139 Sum 657 265 91 10761 2731 555 bravais-lattice index = 3 lattice parameter (alat) = 5.4060 a.u. unit-cell volume = 78.9947 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 400.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation= M06L ( 0 0 0 0 0 2 0) celldm(1)= 5.406000 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/q-e-mio/test-suite/..//pseudo/Fe.pbe-mt_fhi.UPF MD5 check sum: b448308748de286228c25f042382555d Pseudo is Norm-conserving, Zval = 8.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 Using radial grid of 521 points, 3 beta functions with: l(1) = 0 l(2) = 2 l(3) = 3 atomic species valence mass pseudopotential Fe 8.00 1.00000 Fe( 1.00) Starting magnetic structure atomic species magnetization Fe 0.300 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= 84 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0004552 k( 2) = ( 0.0000000 -0.0769231 0.0769231), wk = 0.0054620 k( 3) = ( 0.0000000 -0.1538462 0.1538462), wk = 0.0054620 k( 4) = ( 0.0000000 -0.2307692 0.2307692), wk = 0.0054620 k( 5) = ( 0.0000000 -0.3076923 0.3076923), wk = 0.0054620 k( 6) = ( 0.0000000 -0.3846154 0.3846154), wk = 0.0054620 k( 7) = ( 0.0000000 -0.4615385 0.4615385), wk = 0.0054620 k( 8) = ( -0.0769231 -0.0769231 0.1538462), wk = 0.0109240 k( 9) = ( -0.0769231 -0.1538462 0.2307692), wk = 0.0218480 k( 10) = ( -0.0769231 -0.2307692 0.3076923), wk = 0.0218480 k( 11) = ( -0.0769231 -0.3076923 0.3846154), wk = 0.0218480 k( 12) = ( -0.0769231 -0.3846154 0.4615385), wk = 0.0218480 k( 13) = ( -0.0769231 0.5384615 -0.4615385), wk = 0.0109240 k( 14) = ( -0.1538462 -0.1538462 0.3076923), wk = 0.0109240 k( 15) = ( -0.1538462 -0.2307692 0.3846154), wk = 0.0218480 k( 16) = ( -0.1538462 -0.3076923 0.4615385), wk = 0.0218480 k( 17) = ( -0.1538462 0.6153846 -0.4615385), wk = 0.0218480 k( 18) = ( -0.2307692 -0.2307692 0.4615385), wk = 0.0109240 k( 19) = ( -0.2307692 0.6923077 -0.4615385), wk = 0.0218480 k( 20) = ( -0.2307692 0.6153846 -0.3846154), wk = 0.0109240 k( 21) = ( -0.3076923 0.6923077 -0.3846154), wk = 0.0109240 k( 22) = ( 0.0000000 0.0000000 0.1538462), wk = 0.0027310 k( 23) = ( 0.0000000 -0.0769231 0.2307692), wk = 0.0109240 k( 24) = ( 0.0000000 -0.1538462 0.3076923), wk = 0.0109240 k( 25) = ( 0.0000000 -0.2307692 0.3846154), wk = 0.0109240 k( 26) = ( 0.0000000 -0.3076923 0.4615385), wk = 0.0109240 k( 27) = ( 0.0000000 -0.3846154 0.5384615), wk = 0.0109240 k( 28) = ( -0.0769231 -0.0769231 0.3076923), wk = 0.0109240 k( 29) = ( -0.0769231 -0.1538462 0.3846154), wk = 0.0218480 k( 30) = ( -0.0769231 -0.2307692 0.4615385), wk = 0.0218480 k( 31) = ( -0.0769231 -0.3076923 0.5384615), wk = 0.0218480 k( 32) = ( -0.0769231 0.6153846 -0.3846154), wk = 0.0109240 k( 33) = ( -0.1538462 0.1538462 0.1538462), wk = 0.0036413 k( 34) = ( -0.1538462 -0.1538462 0.4615385), wk = 0.0109240 k( 35) = ( -0.1538462 -0.2307692 0.5384615), wk = 0.0218480 k( 36) = ( -0.1538462 0.6923077 -0.3846154), wk = 0.0218480 k( 37) = ( -0.2307692 0.2307692 0.1538462), wk = 0.0109240 k( 38) = ( -0.2307692 0.7692308 -0.3846154), wk = 0.0109240 k( 39) = ( -0.2307692 0.6923077 -0.3076923), wk = 0.0109240 k( 40) = ( -0.3076923 0.3076923 0.1538462), wk = 0.0109240 k( 41) = ( -0.3076923 0.2307692 0.2307692), wk = 0.0109240 k( 42) = ( -0.3846154 0.3846154 0.1538462), wk = 0.0109240 k( 43) = ( -0.3846154 0.3076923 0.2307692), wk = 0.0218480 k( 44) = ( 0.5384615 -0.5384615 0.1538462), wk = 0.0109240 k( 45) = ( 0.5384615 -0.6153846 0.2307692), wk = 0.0218480 k( 46) = ( 0.5384615 -0.6923077 0.3076923), wk = 0.0109240 k( 47) = ( 0.4615385 -0.5384615 0.2307692), wk = 0.0109240 k( 48) = ( 0.4615385 -0.6153846 0.3076923), wk = 0.0218480 k( 49) = ( 0.3846154 -0.6153846 0.3846154), wk = 0.0036413 k( 50) = ( 0.0000000 0.0000000 0.3076923), wk = 0.0027310 k( 51) = ( 0.0000000 -0.0769231 0.3846154), wk = 0.0109240 k( 52) = ( 0.0000000 -0.1538462 0.4615385), wk = 0.0109240 k( 53) = ( 0.0000000 -0.2307692 0.5384615), wk = 0.0109240 k( 54) = ( 0.0000000 -0.3076923 0.6153846), wk = 0.0109240 k( 55) = ( -0.0769231 -0.0769231 0.4615385), wk = 0.0109240 k( 56) = ( -0.0769231 -0.1538462 0.5384615), wk = 0.0218480 k( 57) = ( -0.0769231 -0.2307692 0.6153846), wk = 0.0218480 k( 58) = ( -0.0769231 0.6923077 -0.3076923), wk = 0.0109240 k( 59) = ( -0.1538462 -0.1538462 0.6153846), wk = 0.0109240 k( 60) = ( -0.1538462 0.7692308 -0.3076923), wk = 0.0218480 k( 61) = ( -0.2307692 0.7692308 -0.2307692), wk = 0.0036413 k( 62) = ( -0.3076923 0.3076923 0.3076923), wk = 0.0036413 k( 63) = ( 0.6153846 -0.6153846 0.3076923), wk = 0.0109240 k( 64) = ( 0.5384615 -0.5384615 0.3076923), wk = 0.0109240 k( 65) = ( 0.5384615 -0.6153846 0.3846154), wk = 0.0109240 k( 66) = ( 0.4615385 -0.5384615 0.3846154), wk = 0.0109240 k( 67) = ( 0.0000000 0.0000000 0.4615385), wk = 0.0027310 k( 68) = ( 0.0000000 -0.0769231 0.5384615), wk = 0.0109240 k( 69) = ( 0.0000000 -0.1538462 0.6153846), wk = 0.0109240 k( 70) = ( 0.0000000 -0.2307692 0.6923077), wk = 0.0109240 k( 71) = ( -0.0769231 -0.0769231 0.6153846), wk = 0.0109240 k( 72) = ( -0.0769231 -0.1538462 0.6923077), wk = 0.0218480 k( 73) = ( -0.0769231 0.7692308 -0.2307692), wk = 0.0109240 k( 74) = ( -0.1538462 0.8461538 -0.2307692), wk = 0.0109240 k( 75) = ( 0.5384615 -0.5384615 0.4615385), wk = 0.0036413 k( 76) = ( 0.0000000 0.0000000 0.6153846), wk = 0.0027310 k( 77) = ( 0.0000000 -0.0769231 0.6923077), wk = 0.0109240 k( 78) = ( 0.0000000 -0.1538462 0.7692308), wk = 0.0109240 k( 79) = ( -0.0769231 -0.0769231 0.7692308), wk = 0.0109240 k( 80) = ( -0.0769231 0.8461538 -0.1538462), wk = 0.0109240 k( 81) = ( 0.0000000 0.0000000 0.7692308), wk = 0.0027310 k( 82) = ( 0.0000000 -0.0769231 0.8461538), wk = 0.0109240 k( 83) = ( -0.0769231 0.9230769 -0.0769231), wk = 0.0036413 k( 84) = ( 0.0000000 0.0000000 0.9230769), wk = 0.0027310 Dense grid: 10761 G-vectors FFT dimensions: ( 30, 30, 30) Smooth grid: 2731 G-vectors FFT dimensions: ( 20, 20, 20) Estimated max dynamical RAM per process > 7.28 MB Estimated total dynamical RAM > 29.13 MB Generating pointlists ... new r_m : 0.3572 (alat units) 1.9312 (a.u.) for type 1 Initial potential from superposition of free atoms starting charge 7.99963, renormalised to 8.00000 Starting wfcs are 16 randomized atomic wfcs total cpu time spent up to now is 0.7 secs Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 2.2 secs total energy = -38.10037327 Ry Harris-Foulkes estimate = -37.86842735 Ry estimated scf accuracy < 12.73860113 Ry total magnetization = 3.84 Bohr mag/cell absolute magnetization = 3.98 Bohr mag/cell iteration # 2 ecut= 40.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 3.3 secs total energy = -38.58878780 Ry Harris-Foulkes estimate = -38.58506933 Ry estimated scf accuracy < 203.27561700 Ry total magnetization = 2.85 Bohr mag/cell absolute magnetization = 2.98 Bohr mag/cell iteration # 3 ecut= 40.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 4.1 secs total energy = -38.59625358 Ry Harris-Foulkes estimate = -38.59035761 Ry estimated scf accuracy < 167.09106533 Ry total magnetization = 2.91 Bohr mag/cell absolute magnetization = 3.06 Bohr mag/cell iteration # 4 ecut= 40.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.3 negative rho (up,down): 0.000E+00 3.062E-07 total cpu time spent up to now is 4.9 secs total energy = -38.68454259 Ry Harris-Foulkes estimate = -38.67035678 Ry estimated scf accuracy < 16.73646280 Ry total magnetization = 3.41 Bohr mag/cell absolute magnetization = 3.65 Bohr mag/cell iteration # 5 ecut= 40.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up,down): 6.608E-07 1.247E-07 total cpu time spent up to now is 5.7 secs total energy = -38.67099847 Ry Harris-Foulkes estimate = -38.68921424 Ry estimated scf accuracy < 26.67513205 Ry total magnetization = 3.50 Bohr mag/cell absolute magnetization = 3.80 Bohr mag/cell iteration # 6 ecut= 40.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 6.5 secs total energy = -38.59810094 Ry Harris-Foulkes estimate = -38.68480609 Ry estimated scf accuracy < 70.97890368 Ry total magnetization = 3.35 Bohr mag/cell absolute magnetization = 3.56 Bohr mag/cell iteration # 7 ecut= 40.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 7.3 secs total energy = -38.63954678 Ry Harris-Foulkes estimate = -38.65388260 Ry estimated scf accuracy < 1.28841864 Ry total magnetization = 3.69 Bohr mag/cell absolute magnetization = 4.03 Bohr mag/cell iteration # 8 ecut= 40.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 8.1 secs total energy = -38.64865610 Ry Harris-Foulkes estimate = -38.64167579 Ry estimated scf accuracy < 0.12351333 Ry total magnetization = 3.74 Bohr mag/cell absolute magnetization = 4.10 Bohr mag/cell iteration # 9 ecut= 40.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.54E-03, avg # of iterations = 1.0 total cpu time spent up to now is 8.9 secs total energy = -38.63132474 Ry Harris-Foulkes estimate = -38.64893155 Ry estimated scf accuracy < 0.52894369 Ry total magnetization = 3.72 Bohr mag/cell absolute magnetization = 4.08 Bohr mag/cell iteration # 10 ecut= 40.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.54E-03, avg # of iterations = 1.0 total cpu time spent up to now is 9.7 secs total energy = -38.63370864 Ry Harris-Foulkes estimate = -38.63286213 Ry estimated scf accuracy < 0.03374614 Ry total magnetization = 3.77 Bohr mag/cell absolute magnetization = 4.14 Bohr mag/cell iteration # 11 ecut= 40.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.22E-04, avg # of iterations = 1.1 total cpu time spent up to now is 10.5 secs total energy = -38.63141455 Ry Harris-Foulkes estimate = -38.63375373 Ry estimated scf accuracy < 0.04680864 Ry total magnetization = 3.77 Bohr mag/cell absolute magnetization = 4.14 Bohr mag/cell iteration # 12 ecut= 40.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.22E-04, avg # of iterations = 1.0 total cpu time spent up to now is 11.3 secs total energy = -38.63154973 Ry Harris-Foulkes estimate = -38.63145639 Ry estimated scf accuracy < 0.01603051 Ry total magnetization = 3.77 Bohr mag/cell absolute magnetization = 4.16 Bohr mag/cell iteration # 13 ecut= 40.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 1.0 total cpu time spent up to now is 12.1 secs total energy = -38.62862805 Ry Harris-Foulkes estimate = -38.63155344 Ry estimated scf accuracy < 0.01734818 Ry total magnetization = 3.77 Bohr mag/cell absolute magnetization = 4.16 Bohr mag/cell iteration # 14 ecut= 40.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 1.0 total cpu time spent up to now is 12.9 secs total energy = -38.62849560 Ry Harris-Foulkes estimate = -38.62866818 Ry estimated scf accuracy < 0.00046301 Ry total magnetization = 3.77 Bohr mag/cell absolute magnetization = 4.17 Bohr mag/cell iteration # 15 ecut= 40.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.79E-06, avg # of iterations = 2.2 total cpu time spent up to now is 13.8 secs total energy = -38.62783922 Ry Harris-Foulkes estimate = -38.62849753 Ry estimated scf accuracy < 0.00035434 Ry total magnetization = 3.77 Bohr mag/cell absolute magnetization = 4.17 Bohr mag/cell iteration # 16 ecut= 40.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.43E-06, avg # of iterations = 1.0 total cpu time spent up to now is 14.6 secs total energy = -38.62769305 Ry Harris-Foulkes estimate = -38.62784220 Ry estimated scf accuracy < 0.00002203 Ry total magnetization = 3.77 Bohr mag/cell absolute magnetization = 4.17 Bohr mag/cell iteration # 17 ecut= 40.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.75E-07, avg # of iterations = 1.2 total cpu time spent up to now is 15.5 secs total energy = -38.62762133 Ry Harris-Foulkes estimate = -38.62769352 Ry estimated scf accuracy < 0.00001451 Ry total magnetization = 3.77 Bohr mag/cell absolute magnetization = 4.17 Bohr mag/cell iteration # 18 ecut= 40.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.81E-07, avg # of iterations = 1.0 total cpu time spent up to now is 16.3 secs total energy = -38.62774699 Ry Harris-Foulkes estimate = -38.62762157 Ry estimated scf accuracy < 0.00003065 Ry total magnetization = 3.77 Bohr mag/cell absolute magnetization = 4.17 Bohr mag/cell iteration # 19 ecut= 40.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.81E-07, avg # of iterations = 1.0 total cpu time spent up to now is 17.1 secs total energy = -38.62767266 Ry Harris-Foulkes estimate = -38.62774708 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 3.77 Bohr mag/cell absolute magnetization = 4.17 Bohr mag/cell iteration # 20 ecut= 40.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 1.6 total cpu time spent up to now is 18.0 secs total energy = -38.62771616 Ry Harris-Foulkes estimate = -38.62767270 Ry estimated scf accuracy < 0.00000405 Ry total magnetization = 3.77 Bohr mag/cell absolute magnetization = 4.17 Bohr mag/cell iteration # 21 ecut= 40.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 1.6 Magnetic moment per site: atom: 1 charge: 6.1702 magn: 3.9578 constr: 0.0000 total cpu time spent up to now is 18.9 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 17.6959 ev ! total energy = -38.62771706 Ry Harris-Foulkes estimate = -38.62771619 Ry estimated scf accuracy < 0.00000006 Ry The total energy is the sum of the following terms: one-electron contribution = 8.15988870 Ry hartree contribution = 4.57873478 Ry xc contribution = -8.28260229 Ry ewald contribution = -43.08378483 Ry smearing contrib. (-TS) = 0.00004659 Ry total magnetization = 3.77 Bohr mag/cell absolute magnetization = 4.17 Bohr mag/cell convergence has been achieved in 21 iterations Writing meta-gga kinetic term Writing output data file ./pwscf.save/ Writing meta-gga kinetic term init_run : 0.57s CPU 0.61s WALL ( 1 calls) electrons : 16.59s CPU 18.16s WALL ( 1 calls) Called by init_run: wfcinit : 0.53s CPU 0.57s 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 : 13.73s CPU 15.01s WALL ( 21 calls) sum_band : 2.63s CPU 2.89s WALL ( 21 calls) v_of_rho : 0.19s CPU 0.22s WALL ( 22 calls) mix_rho : 0.03s CPU 0.04s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.22s WALL ( 7224 calls) cegterg : 13.41s CPU 14.65s WALL ( 3528 calls) Called by sum_band: Called by *egterg: h_psi : 10.26s CPU 11.21s WALL ( 8423 calls) g_psi : 0.02s CPU 0.02s WALL ( 4727 calls) cdiaghg : 2.61s CPU 2.85s WALL ( 8255 calls) Called by h_psi: h_psi:calbec : 0.13s CPU 0.15s WALL ( 8423 calls) vloc_psi : 2.51s CPU 2.74s WALL ( 8423 calls) add_vuspsi : 0.07s CPU 0.08s WALL ( 8423 calls) h_psi_meta : 7.50s CPU 8.20s WALL ( 8423 calls) General routines calbec : 0.12s CPU 0.13s WALL ( 8423 calls) fft : 0.07s CPU 0.08s WALL ( 667 calls) ffts : 0.01s CPU 0.01s WALL ( 172 calls) fftw : 10.90s CPU 11.92s WALL ( 616336 calls) interpolate : 0.01s CPU 0.02s WALL ( 88 calls) Parallel routines fft_scatt_xy : 1.56s CPU 1.72s WALL ( 617175 calls) fft_scatt_yz : 4.77s CPU 5.24s WALL ( 617175 calls) PWSCF : 17.26s CPU 18.91s WALL This run was terminated on: 14:23:50 6Dec2019 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=