Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:16:17 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 Serial version Reading input from uspp-mixing_TF.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 file Cu.pz-d-rrkjus.UPF: wavefunction(s) 3D renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 313 151 55 3695 1243 283 bravais-lattice index = 2 lattice parameter (alat) = 6.7300 a.u. unit-cell volume = 76.2053 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 11.00 number of Kohn-Sham states= 10 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 TF mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 6.730000 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 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Cu read from file: /home/giannozz/trunk/espresso/test-suite/..//pseudo/Cu.pz-d-rrkjus.UPF MD5 check sum: fd38ae683e239c95a66f426e1f8e5fc7 Pseudo is Ultrasoft, Zval = 11.0 Generated by new atomic code, or converted to UPF format Using radial grid of 899 points, 3 beta functions with: l(1) = 2 l(2) = 2 l(3) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cu 11.00 63.55000 Cu( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 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 = 0.0312500 k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.2500000 k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1875000 k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.7500000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.3750000 k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0937500 k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1875000 Dense grid: 3695 G-vectors FFT dimensions: ( 24, 24, 24) Smooth grid: 1243 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 9.10 MB Initial potential from superposition of free atoms starting charge 10.99968, renormalised to 11.00000 Starting wfc are 6 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 0.4 secs per-process dynamical memory: 3.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 0.5 secs total energy = -87.76243369 Ry Harris-Foulkes estimate = -87.89694855 Ry estimated scf accuracy < 0.24974181 Ry iteration # 2 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.27E-03, avg # of iterations = 1.1 total cpu time spent up to now is 0.6 secs total energy = -87.82862582 Ry Harris-Foulkes estimate = -87.83350664 Ry estimated scf accuracy < 0.01160685 Ry iteration # 3 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 1.6 negative rho (up, down): 6.500E-06 0.000E+00 total cpu time spent up to now is 0.6 secs total energy = -87.83068897 Ry Harris-Foulkes estimate = -87.83067630 Ry estimated scf accuracy < 0.00028544 Ry iteration # 4 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.59E-06, avg # of iterations = 3.0 total cpu time spent up to now is 0.7 secs total energy = -87.83068480 Ry Harris-Foulkes estimate = -87.83070501 Ry estimated scf accuracy < 0.00003566 Ry iteration # 5 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.24E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.7 secs total energy = -87.83069573 Ry Harris-Foulkes estimate = -87.83069882 Ry estimated scf accuracy < 0.00001040 Ry iteration # 6 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.45E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.8 secs total energy = -87.83069580 Ry Harris-Foulkes estimate = -87.83069647 Ry estimated scf accuracy < 0.00000150 Ry iteration # 7 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 1.2 total cpu time spent up to now is 0.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): 4.9886 11.1850 11.1850 11.1850 12.0746 12.0746 38.8575 41.0126 41.0126 41.0126 k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev): 7.1531 10.9382 11.3554 11.3554 12.1663 12.1663 27.5234 38.3699 38.3699 38.4662 k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev): 9.1013 11.1517 11.1517 12.6884 12.6884 13.4640 18.6319 37.0229 37.6064 37.6064 k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev): 7.7919 10.4196 11.6191 11.9026 11.9026 12.3692 32.3364 32.3364 33.7585 34.5388 k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev): 9.7555 10.3166 11.2505 11.8788 12.7320 15.5212 21.5948 27.6704 31.2986 35.1290 k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev): 9.6198 10.6628 10.8812 11.7278 12.0750 14.1915 24.5905 26.0214 35.8947 37.3859 k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev): 9.2484 9.6935 12.6696 12.8423 12.8423 16.0621 22.1014 28.1776 28.1776 32.9153 k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev): 10.0175 10.6636 10.6636 12.0421 12.8429 20.9456 20.9456 23.1289 24.0486 44.6507 the Fermi energy is 15.2763 ev ! total energy = -87.83069607 Ry Harris-Foulkes estimate = -87.83069607 Ry estimated scf accuracy < 3.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -10.22275284 Ry hartree contribution = 18.87923799 Ry xc contribution = -14.05431340 Ry ewald contribution = -82.43214134 Ry smearing contrib. (-TS) = -0.00072648 Ry convergence has been achieved in 7 iterations Writing output data file pwscf.save init_run : 0.37s CPU 0.38s WALL ( 1 calls) electrons : 0.41s CPU 0.43s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.20s CPU 0.22s WALL ( 7 calls) sum_band : 0.12s CPU 0.12s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 8 calls) newd : 0.08s CPU 0.08s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 120 calls) cegterg : 0.19s CPU 0.20s WALL ( 56 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 56 calls) addusdens : 0.06s CPU 0.07s WALL ( 7 calls) Called by *egterg: h_psi : 0.12s CPU 0.14s WALL ( 183 calls) s_psi : 0.01s CPU 0.01s WALL ( 183 calls) g_psi : 0.00s CPU 0.00s WALL ( 119 calls) cdiaghg : 0.04s CPU 0.04s WALL ( 175 calls) Called by h_psi: h_psi:pot : 0.12s CPU 0.14s WALL ( 183 calls) h_psi:calbec : 0.00s CPU 0.01s WALL ( 183 calls) vloc_psi : 0.11s CPU 0.12s WALL ( 183 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 183 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 239 calls) fft : 0.02s CPU 0.02s WALL ( 67 calls) ffts : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 0.12s CPU 0.12s WALL ( 3302 calls) interpolate : 0.00s CPU 0.01s WALL ( 15 calls) PWSCF : 0.90s CPU 0.94s WALL This run was terminated on: 10:16:18 12Jul2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=