Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15: 8:37 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 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 13 841 301 62 Max 77 39 14 842 302 63 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 convergence threshold = 1.0E-08 mixing beta = 0.2000 number of iterations used = 8 plain mixing 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= 22 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 cart. coord. in units 2pi/alat k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0270270 k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0540541 k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0540541 k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0540541 k( 5) = ( 0.0625000 0.0625000 0.5625000), wk = 0.0540541 k( 6) = ( 0.0625000 0.0625000 0.6875000), wk = 0.0540541 k( 7) = ( 0.0625000 0.0625000 0.8125000), wk = 0.0540541 k( 8) = ( 0.0625000 0.0625000 0.9375000), wk = 0.0810811 k( 9) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0270270 k( 10) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0540541 k( 11) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0540541 k( 12) = ( 0.1875000 0.0625000 0.0625000), wk = 0.0270270 k( 13) = ( 0.3125000 0.0625000 0.0625000), wk = 0.0270270 k( 14) = ( 0.4375000 0.0625000 0.0625000), wk = 0.0270270 k( 15) = ( 0.5625000 0.0625000 0.0625000), wk = 0.0270270 k( 16) = ( 0.6875000 0.0625000 0.0625000), wk = 0.0270270 k( 17) = ( 0.8125000 0.0625000 0.0625000), wk = 0.0270270 k( 18) = ( 0.1875000 0.1875000 0.0625000), wk = 0.0540541 k( 19) = ( 0.1875000 0.3125000 0.0625000), wk = 0.0540541 k( 20) = ( 0.3125000 0.0625000 0.1875000), wk = 0.0540541 k( 21) = ( 0.1875000 0.4375000 0.0625000), wk = 0.0540541 k( 22) = ( 0.4375000 0.0625000 0.1875000), wk = 0.0540541 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 > 2.44Mb Estimated total allocated dynamical RAM > 9.76Mb 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 Initial potential from superposition of free atoms starting charge 7.99953, renormalised to 8.00000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.664635 magnetization : 3.332318 0.000000 0.000000 magnetization/charge: 0.500000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 3.332318 90.000000 0.000000 ============================================================================== Starting wfc are 12 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 0.3 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.573109 magnetization : 3.219500 -0.000000 0.000000 magnetization/charge: 0.489799 -0.000000 0.000000 polar coord.: r, theta, phi [deg] : 3.219500 90.000000 -0.000000 ============================================================================== total cpu time spent up to now is 0.6 secs total energy = -55.69281143 Ry Harris-Foulkes estimate = -55.74053063 Ry estimated scf accuracy < 0.20240992 Ry total magnetization = 2.96 -0.00 0.00 Bohr mag/cell absolute magnetization = 2.96 Bohr mag/cell iteration # 2 ecut= 25.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.53E-03, avg # of iterations = 1.0 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.450760 magnetization : 3.068289 -0.000000 0.000000 magnetization/charge: 0.475648 -0.000000 0.000000 polar coord.: r, theta, phi [deg] : 3.068289 90.000000 -0.000000 ============================================================================== total cpu time spent up to now is 0.7 secs total energy = -55.68005074 Ry Harris-Foulkes estimate = -55.70226914 Ry estimated scf accuracy < 0.06290691 Ry total magnetization = 3.05 -0.00 0.00 Bohr mag/cell absolute magnetization = 3.05 Bohr mag/cell iteration # 3 ecut= 25.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.86E-04, avg # of iterations = 2.0 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.431395 magnetization : 3.032289 0.000000 -0.000000 magnetization/charge: 0.471482 0.000000 -0.000000 polar coord.: r, theta, phi [deg] : 3.032289 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 0.9 secs total energy = -55.69825021 Ry Harris-Foulkes estimate = -55.69347303 Ry estimated scf accuracy < 0.00283591 Ry total magnetization = 3.15 0.00 -0.00 Bohr mag/cell absolute magnetization = 3.15 Bohr mag/cell iteration # 4 ecut= 25.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.54E-05, avg # of iterations = 3.9 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.404682 magnetization : 2.995706 0.000000 -0.000000 magnetization/charge: 0.467737 0.000000 -0.000000 polar coord.: r, theta, phi [deg] : 2.995706 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 1.2 secs total energy = -55.69938405 Ry Harris-Foulkes estimate = -55.69892977 Ry estimated scf accuracy < 0.00070691 Ry total magnetization = 3.12 -0.00 0.00 Bohr mag/cell absolute magnetization = 3.12 Bohr mag/cell iteration # 5 ecut= 25.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 8.84E-06, avg # of iterations = 2.4 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.413861 magnetization : 3.018460 0.000000 -0.000000 magnetization/charge: 0.470615 0.000000 -0.000000 polar coord.: r, theta, phi [deg] : 3.018460 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 1.4 secs total energy = -55.69965009 Ry Harris-Foulkes estimate = -55.69965743 Ry estimated scf accuracy < 0.00004710 Ry total magnetization = 3.13 0.00 -0.00 Bohr mag/cell absolute magnetization = 3.13 Bohr mag/cell iteration # 6 ecut= 25.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 5.89E-07, avg # of iterations = 3.1 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.415272 magnetization : 3.027569 0.000000 -0.000000 magnetization/charge: 0.471932 0.000000 -0.000000 polar coord.: r, theta, phi [deg] : 3.027569 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 1.6 secs total energy = -55.69967476 Ry Harris-Foulkes estimate = -55.69967390 Ry estimated scf accuracy < 0.00001852 Ry total magnetization = 3.14 0.00 -0.00 Bohr mag/cell absolute magnetization = 3.14 Bohr mag/cell iteration # 7 ecut= 25.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 1.0 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.412010 magnetization : 3.055897 -0.000000 0.000000 magnetization/charge: 0.476590 -0.000000 0.000000 polar coord.: r, theta, phi [deg] : 3.055897 90.000000 -0.000000 ============================================================================== total cpu time spent up to now is 1.8 secs total energy = -55.69966598 Ry Harris-Foulkes estimate = -55.69967667 Ry estimated scf accuracy < 0.00001102 Ry total magnetization = 3.15 -0.00 0.00 Bohr mag/cell absolute magnetization = 3.15 Bohr mag/cell iteration # 8 ecut= 25.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 2.0 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.412015 magnetization : 3.064206 -0.000000 0.000000 magnetization/charge: 0.477885 -0.000000 0.000000 polar coord.: r, theta, phi [deg] : 3.064206 90.000000 -0.000000 ============================================================================== total cpu time spent up to now is 2.0 secs total energy = -55.69968180 Ry Harris-Foulkes estimate = -55.69968195 Ry estimated scf accuracy < 0.00000121 Ry total magnetization = 3.17 -0.00 0.00 Bohr mag/cell absolute magnetization = 3.17 Bohr mag/cell iteration # 9 ecut= 25.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 2.7 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.412390 magnetization : 3.062451 -0.000000 0.000000 magnetization/charge: 0.477583 -0.000000 0.000000 polar coord.: r, theta, phi [deg] : 3.062451 90.000000 -0.000000 ============================================================================== total cpu time spent up to now is 2.2 secs total energy = -55.69968323 Ry Harris-Foulkes estimate = -55.69968286 Ry estimated scf accuracy < 0.00000054 Ry total magnetization = 3.18 -0.00 0.00 Bohr mag/cell absolute magnetization = 3.18 Bohr mag/cell iteration # 10 ecut= 25.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 6.71E-09, avg # of iterations = 1.8 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.412611 magnetization : 3.063548 -0.000000 0.000000 magnetization/charge: 0.477738 -0.000000 0.000000 polar coord.: r, theta, phi [deg] : 3.063548 90.000000 -0.000000 ============================================================================== total cpu time spent up to now is 2.4 secs total energy = -55.69968366 Ry Harris-Foulkes estimate = -55.69968336 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 3.18 0.00 0.00 Bohr mag/cell absolute magnetization = 3.18 Bohr mag/cell iteration # 11 ecut= 25.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 5.28E-10, avg # of iterations = 3.5 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 6.412628 magnetization : 3.063477 -0.000000 0.000000 magnetization/charge: 0.477726 -0.000000 0.000000 polar coord.: r, theta, phi [deg] : 3.063477 90.000000 -0.000000 ============================================================================== total cpu time spent up to now is 2.6 secs End of self-consistent calculation k = 0.0625 0.0625 0.0625 ( 141 PWs) bands (ev): 5.6976 6.4710 11.6772 11.6773 11.9040 13.4680 13.4680 14.6643 14.6643 14.9258 16.5282 16.5283 38.7457 38.7457 39.4535 39.4535 k = 0.0625 0.0625 0.1875 ( 148 PWs) bands (ev): 6.3625 7.1448 11.5807 11.6588 12.2026 13.1725 13.6070 14.5302 14.6024 15.2524 16.1628 16.7007 36.2586 37.2024 37.8445 38.7810 k = 0.0625 0.0625 0.3125 ( 152 PWs) bands (ev): 7.5615 8.3878 11.6162 11.6486 12.6210 12.6637 13.8659 14.4965 14.5194 15.5615 15.7137 16.9738 33.8661 35.0496 35.4791 36.6427 k = 0.0625 0.0625 0.4375 ( 156 PWs) bands (ev): 8.9394 9.9421 11.4569 11.8360 12.3100 13.1162 14.0831 14.4084 14.7056 15.2279 16.2733 17.3570 31.7404 32.7147 33.1543 34.0017 k = 0.0625 0.0625 0.5625 ( 148 PWs) bands (ev): 9.8489 10.8063 11.2898 12.1933 12.5752 13.2447 13.6125 15.0880 15.5270 15.8162 16.8415 18.2394 29.6280 30.1011 31.1490 31.4632 k = 0.0625 0.0625 0.6875 ( 146 PWs) bands (ev): 9.9296 10.1060 11.8335 12.4096 12.7225 13.1738 14.0663 15.6757 16.2012 17.3614 18.3362 20.1535 27.4632 27.7465 28.9141 29.0795 k = 0.0625 0.0625 0.8125 ( 144 PWs) bands (ev): 9.5654 9.5728 11.6860 11.7778 13.4303 13.8865 14.3759 16.5074 17.0648 17.7260 21.5119 22.9169 25.5706 25.8420 26.8448 27.0460 k = 0.0625 0.0625 0.9375 ( 143 PWs) bands (ev): 9.2749 9.2749 11.4417 11.4417 14.0746 14.4153 14.4153 17.3225 17.7667 17.7668 24.4156 24.4157 24.8001 25.5002 25.5002 25.8538 k = 0.0625 0.1875 0.1875 ( 151 PWs) bands (ev): 6.9744 7.7800 11.3179 11.5670 12.6777 13.2537 13.5300 14.2183 14.4051 15.7706 16.2904 16.6107 33.9646 35.1500 36.7272 37.6012 k = 0.0625 0.1875 0.3125 ( 152 PWs) bands (ev): 8.0237 8.9277 11.1743 11.5494 13.0279 13.2371 13.7501 14.0194 14.1914 16.0455 16.3840 16.8492 31.1771 32.5567 34.9136 35.9059 k = 0.0625 0.1875 0.4375 ( 153 PWs) bands (ev): 9.1040 10.3061 11.1873 11.5425 12.8521 13.6983 13.7937 14.1436 14.4648 15.8367 16.9225 17.3639 28.6265 30.1621 32.6051 33.8030 k = 0.1875 0.0625 0.0625 ( 148 PWs) bands (ev): 6.3625 7.1448 11.5807 11.6588 12.2027 13.1726 13.6069 14.5302 14.6024 15.2524 16.1629 16.7006 36.2586 37.2024 37.8445 38.7810 k = 0.3125 0.0625 0.0625 ( 152 PWs) bands (ev): 7.5615 8.3878 11.6162 11.6486 12.6210 12.6637 13.8658 14.4965 14.5194 15.5615 15.7138 16.9738 33.8661 35.0497 35.4791 36.6427 k = 0.4375 0.0625 0.0625 ( 156 PWs) bands (ev): 8.9394 9.9421 11.4570 11.8360 12.3100 13.1163 14.0832 14.4084 14.7056 15.2279 16.2733 17.3569 31.7404 32.7146 33.1543 34.0017 k = 0.5625 0.0625 0.0625 ( 148 PWs) bands (ev): 9.8489 10.8063 11.2898 12.1933 12.5752 13.2447 13.6125 15.0880 15.5270 15.8162 16.8415 18.2394 29.6280 30.1011 31.1490 31.4632 k = 0.6875 0.0625 0.0625 ( 146 PWs) bands (ev): 9.9295 10.1060 11.8335 12.4096 12.7225 13.1738 14.0664 15.6757 16.2012 17.3614 18.3361 20.1535 27.4632 27.7465 28.9141 29.0795 k = 0.8125 0.0625 0.0625 ( 144 PWs) bands (ev): 9.5654 9.5728 11.6860 11.7778 13.4303 13.8864 14.3759 16.5074 17.0648 17.7260 21.5119 22.9169 25.5706 25.8420 26.8448 27.0460 k = 0.1875 0.1875 0.0625 ( 151 PWs) bands (ev): 6.9744 7.7800 11.3179 11.5669 12.6777 13.2537 13.5300 14.2183 14.4051 15.7707 16.2905 16.6106 33.9646 35.1500 36.7272 37.6012 k = 0.1875 0.3125 0.0625 ( 152 PWs) bands (ev): 8.0237 8.9277 11.1743 11.5494 13.0279 13.2371 13.7501 14.0194 14.1914 16.0455 16.3840 16.8492 31.1771 32.5567 34.9136 35.9059 k = 0.3125 0.0625 0.1875 ( 152 PWs) bands (ev): 8.0237 8.9277 11.1743 11.5494 13.0279 13.2371 13.7501 14.0194 14.1914 16.0455 16.3840 16.8491 31.1771 32.5567 34.9136 35.9059 k = 0.1875 0.4375 0.0625 ( 153 PWs) bands (ev): 9.1040 10.3062 11.1873 11.5425 12.8521 13.6983 13.7937 14.1436 14.4648 15.8367 16.9225 17.3638 28.6265 30.1621 32.6051 33.8030 k = 0.4375 0.0625 0.1875 ( 153 PWs) bands (ev): 9.1040 10.3062 11.1873 11.5425 12.8521 13.6983 13.7937 14.1436 14.4648 15.8367 16.9225 17.3638 28.6265 30.1621 32.6051 33.8030 the Fermi energy is 14.6623 ev ! total energy = -55.69968434 Ry Harris-Foulkes estimate = -55.69968369 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 8.92935444 Ry hartree contribution = 6.13364617 Ry xc contribution = -26.12196130 Ry ewald contribution = -44.64461207 Ry smearing contrib. (-TS) = 0.00388842 Ry total magnetization = 3.18 0.00 -0.00 Bohr mag/cell absolute magnetization = 3.18 Bohr mag/cell convergence has been achieved in 11 iterations Writing output data file fe.save init_run : 0.17s CPU 0.21s WALL ( 1 calls) electrons : 2.13s CPU 2.34s WALL ( 1 calls) Called by init_run: wfcinit : 0.04s CPU 0.05s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 1.69s CPU 1.85s WALL ( 11 calls) sum_band : 0.33s CPU 0.37s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls) newd : 0.07s CPU 0.06s WALL ( 12 calls) mix_rho : 0.01s CPU 0.01s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 506 calls) cegterg : 1.66s CPU 1.80s WALL ( 242 calls) Called by sum_band: sum_band:bec : 0.02s CPU 0.02s WALL ( 242 calls) addusdens : 0.14s CPU 0.15s WALL ( 11 calls) Called by *egterg: h_psi : 0.79s CPU 0.82s WALL ( 872 calls) s_psi : 0.10s CPU 0.06s WALL ( 872 calls) g_psi : 0.01s CPU 0.00s WALL ( 608 calls) cdiaghg : 0.54s CPU 0.60s WALL ( 850 calls) Called by h_psi: h_psi:pot : 0.79s CPU 0.82s WALL ( 872 calls) h_psi:calbec : 0.09s CPU 0.07s WALL ( 872 calls) vloc_psi : 0.64s CPU 0.68s WALL ( 872 calls) add_vuspsi : 0.06s CPU 0.07s WALL ( 872 calls) General routines calbec : 0.12s CPU 0.09s WALL ( 1114 calls) fft : 0.05s CPU 0.05s WALL ( 374 calls) ffts : 0.00s CPU 0.00s WALL ( 92 calls) fftw : 0.53s CPU 0.58s WALL ( 46364 calls) interpolate : 0.01s CPU 0.01s WALL ( 92 calls) davcio : 0.00s CPU 0.00s WALL ( 22 calls) Parallel routines fft_scatter : 0.23s CPU 0.26s WALL ( 46830 calls) PWSCF : 2.48s CPU 2.73s WALL This run was terminated on: 15: 8:40 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=