Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 9:45:57 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 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in CELL_PARAMETERS card 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 Presently no symmetry can be used with electric field file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized gamma-point specific algorithms are used 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 151 151 35 14876 14876 1821 Max 152 152 40 14879 14879 1840 Sum 303 303 75 29755 29755 3661 bravais-lattice index = 0 lattice parameter (alat) = 4.7037 a.u. unit-cell volume = 1339.2634 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 120.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) celldm(1)= 4.703667 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.414214 0.000000 ) a(3) = ( 0.000000 0.000000 9.100000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 0.707107 0.000000 ) b(3) = ( 0.000000 0.000000 0.109890 ) PseudoPot. # 1 for C read from file: /home/pietro/espresso-svn/pseudo/C.pbe-rrkjus.UPF MD5 check sum: 00fb224312de0c5b6853bd333518df6f Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 627 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /home/pietro/espresso-svn/pseudo/O.pbe-rrkjus.UPF MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ni read from file: /home/pietro/espresso-svn/pseudo/Ni.pbe-nd-rrkjus.UPF MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 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 C 4.00 1.00000 C ( 1.00) O 6.00 1.00000 O ( 1.00) Ni 10.00 1.00000 Ni( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( -0.0036404 0.0211954 1.5467374 ) 2 O tau( 2) = ( -0.0063486 0.0419243 2.0202197 ) 3 Ni tau( 3) = ( 0.4852738 0.0019733 0.9771355 ) 4 Ni tau( 4) = ( -0.0004955 0.7023668 0.4541784 ) 5 Ni tau( 5) = ( 0.5000000 0.0000000 0.0000000 ) number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0300 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 14878 G-vectors FFT dimensions: ( 18, 24, 150) Estimated max dynamical RAM per process > 9.64MB Estimated total allocated dynamical RAM > 19.28MB Check: negative/imaginary core charge= -0.000147 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.211987 starting charge 39.99857, renormalised to 40.00000 negative rho (up, down): 2.120E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole -0.0020 Ry au, -0.0051 Debye Dipole field -0.0000 Ry au, Potential amp. 0.0015 Ry Total length 40.2352 bohr Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 1.3 secs per-process dynamical memory: 19.5 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 1.916E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole -1.2475 Ry au, -3.1707 Debye Dipole field -0.0117 Ry au, Potential amp. 0.9419 Ry Total length 40.2352 bohr total cpu time spent up to now is 1.5 secs total energy = -300.16536093 Ry Harris-Foulkes estimate = -301.69822057 Ry estimated scf accuracy < 3.33215418 Ry iteration # 2 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.33E-03, avg # of iterations = 9.0 negative rho (up, down): 1.733E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.9004 Ry au, 2.2886 Debye Dipole field 0.0084 Ry au, Potential amp. -0.6799 Ry Total length 40.2352 bohr total cpu time spent up to now is 1.7 secs total energy = -296.77998341 Ry Harris-Foulkes estimate = -305.17153409 Ry estimated scf accuracy < 138.49267224 Ry iteration # 3 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.33E-03, avg # of iterations = 6.0 negative rho (up, down): 1.773E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.5882 Ry au, 1.4951 Debye Dipole field 0.0055 Ry au, Potential amp. -0.4441 Ry Total length 40.2352 bohr total cpu time spent up to now is 1.9 secs total energy = -301.29440992 Ry Harris-Foulkes estimate = -301.68836171 Ry estimated scf accuracy < 1.74447900 Ry iteration # 4 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.36E-03, avg # of iterations = 2.0 negative rho (up, down): 1.815E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.5318 Ry au, 1.3516 Debye Dipole field 0.0050 Ry au, Potential amp. -0.4015 Ry Total length 40.2352 bohr total cpu time spent up to now is 2.1 secs total energy = -301.23226541 Ry Harris-Foulkes estimate = -301.61671639 Ry estimated scf accuracy < 5.72023102 Ry iteration # 5 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.36E-03, avg # of iterations = 1.0 negative rho (up, down): 1.836E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.4819 Ry au, 1.2249 Debye Dipole field 0.0045 Ry au, Potential amp. -0.3639 Ry Total length 40.2352 bohr total cpu time spent up to now is 2.3 secs total energy = -301.40110538 Ry Harris-Foulkes estimate = -301.44686819 Ry estimated scf accuracy < 0.45640084 Ry iteration # 6 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 1.0 negative rho (up, down): 1.905E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.2532 Ry au, 0.6436 Debye Dipole field 0.0024 Ry au, Potential amp. -0.1912 Ry Total length 40.2352 bohr total cpu time spent up to now is 2.4 secs total energy = -301.32907553 Ry Harris-Foulkes estimate = -301.47134889 Ry estimated scf accuracy < 2.62277764 Ry iteration # 7 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 11.0 negative rho (up, down): 1.907E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.3208 Ry au, 0.8154 Debye Dipole field 0.0030 Ry au, Potential amp. -0.2422 Ry Total length 40.2352 bohr total cpu time spent up to now is 2.6 secs total energy = -301.36852238 Ry Harris-Foulkes estimate = -301.40838650 Ry estimated scf accuracy < 0.64464147 Ry iteration # 8 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 1.0 negative rho (up, down): 1.944E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.2616 Ry au, 0.6648 Debye Dipole field 0.0025 Ry au, Potential amp. -0.1975 Ry Total length 40.2352 bohr total cpu time spent up to now is 2.8 secs total energy = -301.38809169 Ry Harris-Foulkes estimate = -301.39677723 Ry estimated scf accuracy < 0.25530787 Ry iteration # 9 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.38E-04, avg # of iterations = 1.0 negative rho (up, down): 1.997E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.1491 Ry au, 0.3790 Debye Dipole field 0.0014 Ry au, Potential amp. -0.1126 Ry Total length 40.2352 bohr total cpu time spent up to now is 2.9 secs total energy = -301.38384168 Ry Harris-Foulkes estimate = -301.39368101 Ry estimated scf accuracy < 0.08792506 Ry iteration # 10 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-04, avg # of iterations = 1.0 negative rho (up, down): 2.026E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.0970 Ry au, 0.2466 Debye Dipole field 0.0009 Ry au, Potential amp. -0.0733 Ry Total length 40.2352 bohr total cpu time spent up to now is 3.1 secs total energy = -301.38620546 Ry Harris-Foulkes estimate = -301.38985201 Ry estimated scf accuracy < 0.14993619 Ry iteration # 11 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-04, avg # of iterations = 1.0 negative rho (up, down): 2.078E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.0205 Ry au, 0.0522 Debye Dipole field 0.0002 Ry au, Potential amp. -0.0155 Ry Total length 40.2352 bohr total cpu time spent up to now is 3.3 secs total energy = -301.38400055 Ry Harris-Foulkes estimate = -301.38851598 Ry estimated scf accuracy < 0.04661250 Ry iteration # 12 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 9.0 negative rho (up, down): 2.075E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.0354 Ry au, 0.0901 Debye Dipole field 0.0003 Ry au, Potential amp. -0.0268 Ry Total length 40.2352 bohr total cpu time spent up to now is 3.5 secs total energy = -301.38565285 Ry Harris-Foulkes estimate = -301.38714908 Ry estimated scf accuracy < 0.06431118 Ry iteration # 13 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 1.0 negative rho (up, down): 2.092E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.0014 Ry au, 0.0035 Debye Dipole field 0.0000 Ry au, Potential amp. -0.0010 Ry Total length 40.2352 bohr total cpu time spent up to now is 3.7 secs total energy = -301.38576158 Ry Harris-Foulkes estimate = -301.38663720 Ry estimated scf accuracy < 0.01984640 Ry iteration # 14 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.96E-05, avg # of iterations = 1.0 negative rho (up, down): 2.089E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.0074 Ry au, 0.0187 Debye Dipole field 0.0001 Ry au, Potential amp. -0.0056 Ry Total length 40.2352 bohr total cpu time spent up to now is 3.9 secs total energy = -301.38604103 Ry Harris-Foulkes estimate = -301.38611580 Ry estimated scf accuracy < 0.00184826 Ry iteration # 15 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.62E-06, avg # of iterations = 4.0 negative rho (up, down): 2.092E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.0040 Ry au, 0.0102 Debye Dipole field 0.0000 Ry au, Potential amp. -0.0030 Ry Total length 40.2352 bohr total cpu time spent up to now is 4.0 secs total energy = -301.38605400 Ry Harris-Foulkes estimate = -301.38607524 Ry estimated scf accuracy < 0.00038388 Ry iteration # 16 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.60E-07, avg # of iterations = 3.0 negative rho (up, down): 2.094E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.0000 Ry au, 0.0000 Debye Dipole field 0.0000 Ry au, Potential amp. -0.0000 Ry Total length 40.2352 bohr total cpu time spent up to now is 4.2 secs total energy = -301.38606142 Ry Harris-Foulkes estimate = -301.38606759 Ry estimated scf accuracy < 0.00011828 Ry iteration # 17 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 1.0 negative rho (up, down): 2.094E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole -0.0001 Ry au, -0.0003 Debye Dipole field -0.0000 Ry au, Potential amp. 0.0001 Ry Total length 40.2352 bohr total cpu time spent up to now is 4.4 secs total energy = -301.38606252 Ry Harris-Foulkes estimate = -301.38606333 Ry estimated scf accuracy < 0.00001179 Ry iteration # 18 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.95E-08, avg # of iterations = 1.0 negative rho (up, down): 2.094E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.0006 Ry au, 0.0016 Debye Dipole field 0.0000 Ry au, Potential amp. -0.0005 Ry Total length 40.2352 bohr total cpu time spent up to now is 4.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1831 PWs) bands (ev): -25.2258 -12.7010 -9.4482 -8.0891 -8.0832 -5.9918 -5.5659 -5.1225 -4.6778 -4.5520 -4.1065 -3.9522 -3.6591 -3.4851 -3.3476 -2.9188 -2.8065 -2.7715 -2.6959 -2.3940 -2.1056 -1.5707 0.1205 1.1825 the Fermi energy is -2.2904 ev ! total energy = -301.38606263 Ry Harris-Foulkes estimate = -301.38606287 Ry estimated scf accuracy < 0.00000021 Ry The total energy is the sum of the following terms: one-electron contribution = -2533.78719294 Ry hartree contribution = 1294.14713690 Ry xc contribution = -100.88202065 Ry ewald contribution = 1039.11537436 Ry electric field correction = 0.00000000 Ry smearing contrib. (-TS) = 0.02063969 Ry convergence has been achieved in 18 iterations Writing output data file ni+co.save init_run : 1.19s CPU 1.20s WALL ( 1 calls) electrons : 3.24s CPU 3.24s WALL ( 1 calls) Called by init_run: wfcinit : 0.03s CPU 0.03s WALL ( 1 calls) potinit : 0.23s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 1.14s CPU 1.14s WALL ( 18 calls) sum_band : 0.88s CPU 0.89s WALL ( 18 calls) v_of_rho : 0.44s CPU 0.44s WALL ( 19 calls) newd : 0.80s CPU 0.81s WALL ( 19 calls) mix_rho : 0.06s CPU 0.05s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 37 calls) regterg : 1.09s CPU 1.09s WALL ( 18 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 18 calls) addusdens : 0.70s CPU 0.69s WALL ( 18 calls) Called by *egterg: h_psi : 0.68s CPU 0.69s WALL ( 75 calls) s_psi : 0.07s CPU 0.07s WALL ( 75 calls) g_psi : 0.00s CPU 0.00s WALL ( 56 calls) rdiaghg : 0.06s CPU 0.07s WALL ( 74 calls) Called by h_psi: h_psi:pot : 0.68s CPU 0.69s WALL ( 75 calls) h_psi:calbec : 0.17s CPU 0.18s WALL ( 75 calls) vloc_psi : 0.44s CPU 0.43s WALL ( 75 calls) add_vuspsi : 0.07s CPU 0.07s WALL ( 75 calls) General routines calbec : 0.24s CPU 0.25s WALL ( 93 calls) fft : 0.26s CPU 0.25s WALL ( 246 calls) fftw : 0.48s CPU 0.48s WALL ( 1248 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 0.20s CPU 0.19s WALL ( 1494 calls) PWSCF : 4.55s CPU 4.57s WALL This run was terminated on: 9:46: 1 8Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=