Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:15:48 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); 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 1 processors 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 Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Found symmetry operation: I + ( -0.5000 -0.5000 0.5000) This is a supercell, fractional translations are disabled G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 421 169 61 9029 2277 481 bravais-lattice index = 6 lattice parameter (alat) = 4.5700 a.u. unit-cell volume = 134.9578 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 20.00 number of Kohn-Sham states= 14 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 250.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 4.570000 celldm(2)= 0.000000 celldm(3)= 1.414000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.414000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 0.707214 ) PseudoPot. # 1 for Ni read from file: /scratch/scitas/nvarini/espresso_trunk_svn/pseudo/Ni.pz-nd-rrkjus.UPF MD5 check sum: bf64e4f20c74808dea28321d1ca350c3 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 Ni 10.00 58.69000 Ni( 1.00) Starting magnetic structure atomic species magnetization Ni 0.700 16 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ni tau( 2) = ( 0.5000000 0.5000000 0.7070000 ) number of k points= 6 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1178689), wk = 0.1666667 k( 2) = ( 0.1250000 0.1250000 -0.3536068), wk = 0.0833333 k( 3) = ( 0.1250000 0.3750000 0.1178689), wk = 0.3333333 k( 4) = ( 0.1250000 0.3750000 -0.3536068), wk = 0.1666667 k( 5) = ( 0.3750000 0.3750000 0.1178689), wk = 0.1666667 k( 6) = ( 0.3750000 0.3750000 -0.3536068), wk = 0.0833333 Dense grid: 9029 G-vectors FFT dimensions: ( 24, 24, 36) Smooth grid: 2277 G-vectors FFT dimensions: ( 15, 15, 24) Estimated max dynamical RAM per process > 10.07MB Generating pointlists ... new r_m : 0.4125 (alat units) 1.8850 (a.u.) for type 1 Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 19.99933, renormalised to 20.00000 Starting wfc are 12 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 0.4 secs per-process dynamical memory: 45.7 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 0.6 secs total energy = -170.61728822 Ry Harris-Foulkes estimate = -170.73089791 Ry estimated scf accuracy < 1.83587437 Ry total magnetization = 4.00 Bohr mag/cell absolute magnetization = 4.00 Bohr mag/cell iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-03, avg # of iterations = 2.0 total cpu time spent up to now is 0.8 secs total energy = -171.03656293 Ry Harris-Foulkes estimate = -171.70374648 Ry estimated scf accuracy < 2.03069648 Ry total magnetization = 1.33 Bohr mag/cell absolute magnetization = 1.53 Bohr mag/cell iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-03, avg # of iterations = 1.7 total cpu time spent up to now is 1.0 secs total energy = -171.40386912 Ry Harris-Foulkes estimate = -171.35358941 Ry estimated scf accuracy < 0.07967171 Ry total magnetization = 2.33 Bohr mag/cell absolute magnetization = 2.43 Bohr mag/cell iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-04, avg # of iterations = 1.3 total cpu time spent up to now is 1.1 secs total energy = -171.43502832 Ry Harris-Foulkes estimate = -171.43664066 Ry estimated scf accuracy < 0.01880585 Ry total magnetization = 1.33 Bohr mag/cell absolute magnetization = 1.58 Bohr mag/cell iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-05, avg # of iterations = 1.2 total cpu time spent up to now is 1.3 secs total energy = -171.43527327 Ry Harris-Foulkes estimate = -171.44157743 Ry estimated scf accuracy < 0.07060992 Ry total magnetization = 1.33 Bohr mag/cell absolute magnetization = 1.55 Bohr mag/cell iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1.4 secs total energy = -171.43919422 Ry Harris-Foulkes estimate = -171.43878900 Ry estimated scf accuracy < 0.00166363 Ry total magnetization = 1.33 Bohr mag/cell absolute magnetization = 1.52 Bohr mag/cell iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1.6 secs total energy = -171.43933927 Ry Harris-Foulkes estimate = -171.43926445 Ry estimated scf accuracy < 0.00039898 Ry total magnetization = 1.33 Bohr mag/cell absolute magnetization = 1.49 Bohr mag/cell iteration # 8 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-06, avg # of iterations = 1.7 total cpu time spent up to now is 1.7 secs total energy = -171.43938871 Ry Harris-Foulkes estimate = -171.43939195 Ry estimated scf accuracy < 0.00001732 Ry total magnetization = 1.33 Bohr mag/cell absolute magnetization = 1.46 Bohr mag/cell iteration # 9 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.66E-08, avg # of iterations = 1.8 total cpu time spent up to now is 1.9 secs total energy = -171.43939495 Ry Harris-Foulkes estimate = -171.43939560 Ry estimated scf accuracy < 0.00000317 Ry total magnetization = 1.33 Bohr mag/cell absolute magnetization = 1.46 Bohr mag/cell iteration # 10 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 1.5 total cpu time spent up to now is 2.1 secs total energy = -171.43939549 Ry Harris-Foulkes estimate = -171.43939548 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 1.33 Bohr mag/cell absolute magnetization = 1.46 Bohr mag/cell iteration # 11 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-10, avg # of iterations = 1.8 Magnetic moment per site: atom: 1 charge: 8.6822 magn: 0.6944 constr: 0.0000 atom: 2 charge: 8.6822 magn: 0.6944 constr: 0.0000 total cpu time spent up to now is 2.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.1250 0.1250 0.1179 ( 288 PWs) bands (ev): 7.0680 10.7408 11.1344 12.3959 13.0081 13.0164 13.3260 13.8339 14.2251 14.5545 14.8005 18.3364 28.1027 28.4543 k = 0.1250 0.1250-0.3536 ( 288 PWs) bands (ev): 9.5328 9.5328 11.7954 11.7955 12.8000 12.8000 13.7205 13.7205 13.9108 13.9108 15.0364 15.0364 31.7573 31.7574 k = 0.1250 0.3750 0.1179 ( 286 PWs) bands (ev): 9.6805 11.2905 11.7922 12.0074 12.4405 12.7830 13.3297 13.6956 14.4603 14.7042 14.8997 19.6199 22.7162 28.6255 k = 0.1250 0.3750-0.3536 ( 282 PWs) bands (ev): 10.3720 10.3720 12.5887 12.5888 13.0355 13.0355 13.0688 13.0688 14.5242 14.5242 16.3109 16.3110 23.6255 23.6255 k = 0.3750 0.3750 0.1179 ( 277 PWs) bands (ev): 10.5014 10.8456 11.1377 11.1782 13.3844 13.5778 14.4148 14.5358 14.6501 14.8160 16.3684 20.8149 24.7063 26.1259 k = 0.3750 0.3750-0.3536 ( 284 PWs) bands (ev): 11.5845 11.5845 11.7738 11.7738 12.0668 12.0668 13.9360 13.9360 14.5440 14.5441 19.7219 19.7220 24.9028 24.9028 ------ SPIN DOWN ---------- k = 0.1250 0.1250 0.1179 ( 288 PWs) bands (ev): 7.1177 11.1566 11.8286 13.1169 13.7335 13.8266 13.9255 14.4765 14.8887 15.1843 15.6245 18.6817 28.3371 28.6577 k = 0.1250 0.1250-0.3536 ( 288 PWs) bands (ev): 9.6457 9.6457 12.5253 12.5253 13.4341 13.4341 14.5014 14.5014 14.5243 14.5243 15.7243 15.7243 31.9871 31.9872 k = 0.1250 0.3750 0.1179 ( 286 PWs) bands (ev): 9.8335 11.8429 12.2648 12.6031 13.0745 13.4431 14.0396 14.3320 15.1488 15.4959 15.6570 19.9774 23.0480 28.8552 k = 0.1250 0.3750-0.3536 ( 282 PWs) bands (ev): 10.7891 10.7891 13.1613 13.1613 13.5502 13.5502 13.7129 13.7129 15.3208 15.3208 16.8378 16.8378 23.9756 23.9756 k = 0.3750 0.3750 0.1179 ( 277 PWs) bands (ev): 10.8237 11.2826 11.7522 11.7552 14.0705 14.1580 15.0772 15.3174 15.4514 15.6742 16.8339 21.0884 24.9307 26.3788 k = 0.3750 0.3750-0.3536 ( 284 PWs) bands (ev): 11.9796 11.9796 12.3404 12.3404 12.6820 12.6820 14.5833 14.5833 15.4514 15.4514 20.0841 20.0841 25.1744 25.1744 the Fermi energy is 15.4347 ev ! total energy = -171.43939550 Ry Harris-Foulkes estimate = -171.43939550 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 1.17838183 Ry hartree contribution = 28.49703926 Ry xc contribution = -59.22619752 Ry ewald contribution = -141.88841449 Ry smearing contrib. (-TS) = -0.00020458 Ry total magnetization = 1.33 Bohr mag/cell absolute magnetization = 1.46 Bohr mag/cell convergence has been achieved in 11 iterations Writing output data file ni.save init_run : 0.38s CPU 0.39s WALL ( 1 calls) electrons : 1.78s CPU 1.80s WALL ( 1 calls) Called by init_run: wfcinit : 0.03s CPU 0.03s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 0.84s CPU 0.85s WALL ( 11 calls) sum_band : 0.64s CPU 0.65s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 12 calls) newd : 0.23s CPU 0.24s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 276 calls) cegterg : 0.71s CPU 0.71s WALL ( 132 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 132 calls) addusdens : 0.45s CPU 0.46s WALL ( 11 calls) Called by *egterg: h_psi : 0.54s CPU 0.55s WALL ( 363 calls) s_psi : 0.02s CPU 0.02s WALL ( 363 calls) g_psi : 0.00s CPU 0.01s WALL ( 219 calls) cdiaghg : 0.10s CPU 0.10s WALL ( 351 calls) Called by h_psi: h_psi:pot : 0.54s CPU 0.55s WALL ( 363 calls) h_psi:calbec : 0.02s CPU 0.02s WALL ( 363 calls) vloc_psi : 0.51s CPU 0.51s WALL ( 363 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 363 calls) General routines calbec : 0.03s CPU 0.02s WALL ( 495 calls) fft : 0.04s CPU 0.05s WALL ( 194 calls) ffts : 0.00s CPU 0.00s WALL ( 46 calls) fftw : 0.51s CPU 0.51s WALL ( 10348 calls) interpolate : 0.02s CPU 0.02s WALL ( 46 calls) davcio : 0.00s CPU 0.00s WALL ( 12 calls) Parallel routines fft_scatter : 0.06s CPU 0.06s WALL ( 10588 calls) PWSCF : 2.22s CPU 2.31s WALL This run was terminated on: 20:15:50 18Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=