Program PWSCF v.6.0 (svn rev. 13298) starts on 10Feb2017 at 10:18:44 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 8 processors R & G space division: proc/nbgrp/npool/nimage = 8 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 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 53 53 15 718 718 119 Max 54 54 16 719 719 122 Sum 431 431 127 5751 5751 965 Title: EELS bravais-lattice index = 5 lattice parameter (alat) = 8.8800 a.u. unit-cell volume = 472.3570 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 80.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = LDA ( 1 1 0 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.880000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.530000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.484768 -0.279881 0.828654 ) a(2) = ( 0.000000 0.559762 0.828654 ) a(3) = ( -0.484768 -0.279881 0.828654 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.031421 -0.595491 0.402259 ) b(2) = ( 0.000000 1.190983 0.402259 ) b(3) = ( -1.031421 -0.595491 0.402259 ) PseudoPot. # 1 for Bi read from file: ../pseudo/Bi.rel-pz-mt.UPF MD5 check sum: 1f1e3b0b648ab38363b4e93cdd3a81ae Pseudo is Norm-conserving, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.1.1 svn rev. 11302 Using radial grid of 1283 points, 4 beta functions with: l(1) = 2 l(2) = 2 l(3) = 1 l(4) = 1 atomic species valence mass pseudopotential Bi 15.00 208.98038 Bi( 1.00) 2 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Bi tau( 1) = ( 0.2355889 0.2355889 0.2355889 ) 2 Bi tau( 2) = ( -0.2355889 -0.2355889 -0.2355889 ) number of k points= 8 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 2) = ( 0.5157106 0.2977457 -0.2011295), wk = 0.1250000 k( 3) = ( 0.5157106 -0.2977457 -0.4022590), wk = 0.1250000 k( 4) = ( 0.0000000 0.0000000 -0.6033885), wk = 0.1250000 k( 5) = ( -0.5157106 0.2977457 -0.2011295), wk = 0.1250000 k( 6) = ( 0.0000000 -0.5954913 -0.2011295), wk = 0.1250000 k( 7) = ( 0.0000000 0.5954913 -0.4022590), wk = 0.1250000 k( 8) = ( -0.5157106 -0.2977457 -0.4022590), wk = 0.1250000 Dense grid: 5751 G-vectors FFT dimensions: ( 25, 25, 25) Estimated max dynamical RAM per process > 3.53MB Estimated total allocated dynamical RAM > 28.25MB Initial potential from superposition of free atoms Check: negative starting charge= -0.008792 starting charge 29.99866, renormalised to 30.00000 negative rho (up, down): 8.792E-03 0.000E+00 Starting wfc are 36 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 0.4 secs per-process dynamical memory: 27.8 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 negative rho (up, down): 2.521E-03 0.000E+00 total cpu time spent up to now is 1.3 secs total energy = -263.72341540 Ry Harris-Foulkes estimate = -266.34103820 Ry estimated scf accuracy < 3.67849762 Ry iteration # 2 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 7.757E-04 0.000E+00 total cpu time spent up to now is 2.1 secs total energy = -264.44549593 Ry Harris-Foulkes estimate = -264.62826241 Ry estimated scf accuracy < 0.31884418 Ry iteration # 3 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 2.0 total cpu time spent up to now is 2.6 secs total energy = -264.49280259 Ry Harris-Foulkes estimate = -264.49919325 Ry estimated scf accuracy < 0.01588327 Ry iteration # 4 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-05, avg # of iterations = 2.4 total cpu time spent up to now is 3.4 secs total energy = -264.49387287 Ry Harris-Foulkes estimate = -264.49534103 Ry estimated scf accuracy < 0.00258940 Ry iteration # 5 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-06, avg # of iterations = 2.2 total cpu time spent up to now is 4.1 secs total energy = -264.49447719 Ry Harris-Foulkes estimate = -264.49450808 Ry estimated scf accuracy < 0.00008400 Ry iteration # 6 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-07, avg # of iterations = 2.6 total cpu time spent up to now is 4.7 secs total energy = -264.49448991 Ry Harris-Foulkes estimate = -264.49449096 Ry estimated scf accuracy < 0.00000187 Ry iteration # 7 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-09, avg # of iterations = 2.0 total cpu time spent up to now is 5.4 secs total energy = -264.49449024 Ry Harris-Foulkes estimate = -264.49449045 Ry estimated scf accuracy < 0.00000039 Ry iteration # 8 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 2.0 total cpu time spent up to now is 6.0 secs total energy = -264.49449031 Ry Harris-Foulkes estimate = -264.49449031 Ry estimated scf accuracy < 3.5E-09 Ry iteration # 9 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-11, avg # of iterations = 2.0 total cpu time spent up to now is 6.6 secs total energy = -264.49449031 Ry Harris-Foulkes estimate = -264.49449031 Ry estimated scf accuracy < 4.5E-10 Ry iteration # 10 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-12, avg # of iterations = 2.0 total cpu time spent up to now is 7.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 713 PWs) bands (ev): -8.1583 -8.1583 -7.5771 -7.5771 -7.4235 -7.4235 -7.1491 -7.1491 -7.0465 -7.0465 -6.6763 -6.6763 -6.6327 -6.6327 -6.1092 -6.1092 -6.0269 -6.0269 -5.7512 -5.7512 -4.3863 -4.3863 1.3490 1.3490 6.2832 6.2832 8.6806 8.6806 9.5206 9.5206 10.2333 10.2333 12.4698 12.4698 13.6345 13.6345 14.9016 14.9016 k = 0.5157 0.2977-0.2011 ( 724 PWs) bands (ev): -8.0396 -8.0396 -7.7846 -7.7846 -7.7222 -7.7222 -7.5976 -7.5976 -7.2773 -7.2773 -7.1210 -7.1210 -7.0824 -7.0824 -6.6623 -6.6623 -6.6080 -6.6080 -6.4170 -6.4170 -2.5734 -2.5734 -1.5604 -1.5604 6.5963 6.5963 7.3887 7.3887 9.2790 9.2790 9.5222 9.5222 12.5383 12.5383 12.7937 12.7937 17.1491 17.1491 k = 0.5157-0.2977-0.4023 ( 716 PWs) bands (ev): -7.9235 -7.9235 -7.8822 -7.8822 -7.3928 -7.3928 -7.3387 -7.3387 -7.0106 -7.0106 -6.9278 -6.9278 -6.5569 -6.5569 -6.5322 -6.5322 -6.4040 -6.4040 -6.3260 -6.3260 -2.4828 -2.4828 -1.0476 -1.0476 5.4055 5.4055 5.5879 5.5879 8.0378 8.0378 10.9118 10.9118 14.7534 14.7534 15.5782 15.5782 16.7991 16.7991 k = 0.0000 0.0000-0.6034 ( 718 PWs) bands (ev): -7.7423 -7.7423 -7.7419 -7.7419 -7.5316 -7.5316 -7.4320 -7.4320 -7.0764 -7.0764 -7.0041 -7.0041 -6.6123 -6.6123 -6.4518 -6.4518 -6.3628 -6.3628 -6.3084 -6.3084 -2.7096 -2.7096 -1.6423 -1.6423 6.8292 6.8292 7.5826 7.5826 9.6237 9.6237 9.7355 9.7355 12.6868 12.6868 12.9279 12.9279 17.0855 17.0856 k =-0.5157 0.2977-0.2011 ( 724 PWs) bands (ev): -7.9586 -7.9586 -7.9396 -7.9396 -7.7115 -7.7115 -7.6412 -7.6412 -7.2614 -7.2614 -7.1797 -7.1797 -6.8464 -6.8464 -6.8055 -6.8055 -6.5130 -6.5130 -6.4898 -6.4898 -2.8310 -2.8310 -1.1663 -1.1663 6.4732 6.4732 7.3398 7.3398 9.1825 9.1825 9.6747 9.6747 12.3369 12.3369 12.8984 12.8984 16.9498 16.9498 k = 0.0000-0.5955-0.2011 ( 724 PWs) bands (ev): -8.0350 -8.0350 -7.9319 -7.9319 -7.8336 -7.8336 -7.5789 -7.5789 -7.3332 -7.3332 -7.0008 -7.0008 -6.9907 -6.9907 -6.6372 -6.6372 -6.5650 -6.5650 -6.3679 -6.3679 -3.7086 -3.7086 0.4008 0.4008 6.5314 6.5314 6.5761 6.5761 8.8537 8.8537 10.3638 10.3638 11.5071 11.5071 11.7888 11.7888 16.2708 16.2708 k = 0.0000 0.5955-0.4023 ( 716 PWs) bands (ev): -8.2458 -8.2458 -7.5341 -7.5341 -7.4582 -7.4582 -7.2371 -7.2371 -7.1799 -7.1799 -6.8332 -6.8332 -6.7888 -6.7888 -6.5585 -6.5585 -6.3933 -6.3933 -6.0804 -6.0804 -2.4984 -2.4984 -1.0625 -1.0625 5.4556 5.4556 5.7854 5.7854 7.8446 7.8446 10.9579 10.9579 14.5343 14.5343 15.4421 15.4421 16.6287 16.6287 k =-0.5157-0.2977-0.4023 ( 716 PWs) bands (ev): -8.1750 -8.1750 -7.6555 -7.6555 -7.6107 -7.6107 -7.1712 -7.1712 -7.1329 -7.1329 -6.8288 -6.8288 -6.7420 -6.7420 -6.4642 -6.4642 -6.3650 -6.3650 -6.1592 -6.1592 -2.7102 -2.7102 -0.6716 -0.6716 5.2492 5.2492 5.5050 5.5050 8.1929 8.1929 10.7120 10.7120 14.9997 14.9997 15.4027 15.4027 16.9925 16.9925 the Fermi energy is 9.5920 ev ! total energy = -264.49449031 Ry Harris-Foulkes estimate = -264.49449031 Ry estimated scf accuracy < 1.1E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -96.57821062 Ry hartree contribution = 64.81689206 Ry xc contribution = -31.15273795 Ry ewald contribution = -201.57852062 Ry smearing contrib. (-TS) = -0.00191318 Ry convergence has been achieved in 10 iterations Writing output data file Bi.save init_run : 0.13s CPU 0.25s WALL ( 1 calls) electrons : 4.35s CPU 6.94s WALL ( 1 calls) Called by init_run: wfcinit : 0.10s CPU 0.18s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 3.86s CPU 6.17s WALL ( 10 calls) sum_band : 0.46s CPU 0.72s WALL ( 10 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 11 calls) mix_rho : 0.02s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 168 calls) cegterg : 3.79s CPU 6.02s WALL ( 80 calls) Called by sum_band: Called by *egterg: h_psi : 2.55s CPU 4.32s WALL ( 276 calls) g_psi : 0.00s CPU 0.01s WALL ( 188 calls) cdiaghg : 0.70s CPU 0.91s WALL ( 268 calls) Called by h_psi: h_psi:pot : 2.54s CPU 4.29s WALL ( 276 calls) h_psi:calbec : 0.13s CPU 0.18s WALL ( 276 calls) vloc_psi : 2.39s CPU 4.03s WALL ( 276 calls) add_vuspsi : 0.01s CPU 0.08s WALL ( 276 calls) General routines calbec : 0.13s CPU 0.18s WALL ( 276 calls) fft : 0.01s CPU 0.02s WALL ( 106 calls) fftw : 2.78s CPU 4.47s WALL ( 40064 calls) davcio : 0.00s CPU 0.00s WALL ( 8 calls) Parallel routines fft_scatter : 2.36s CPU 2.63s WALL ( 40170 calls) PWSCF : 4.61s CPU 7.48s WALL This run was terminated on: 10:18:52 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=