Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:19 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 Cu.pz-d-rrkjus.UPF: wavefunction(s) 3D 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 118 37 15 1683 309 76 Max 119 38 16 1684 312 77 Sum 475 151 61 6735 1243 307 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 = 300.0000 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)= 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/pietro/espresso-svn/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= 29 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500 k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0312500 k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 7) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0937500 k( 8) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0937500 k( 9) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0937500 k( 10) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0937500 k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0937500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0468750 k( 13) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0234375 k( 14) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0937500 k( 15) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0937500 k( 16) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0937500 k( 17) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0468750 k( 18) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0234375 k( 19) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0937500 k( 20) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0468750 k( 21) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0117188 k( 22) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0937500 k( 23) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.1875000 k( 24) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0937500 k( 25) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0937500 k( 26) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 27) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0937500 k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0468750 k( 29) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0234375 Dense grid: 6735 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 1243 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 1.31Mb Estimated total allocated dynamical RAM > 5.22Mb 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 0.3 secs per-process dynamical memory: 7.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 0.4 secs total energy = -87.72591161 Ry Harris-Foulkes estimate = -87.90780443 Ry estimated scf accuracy < 0.24687660 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-03, avg # of iterations = 2.0 total cpu time spent up to now is 0.6 secs total energy = -87.80753542 Ry Harris-Foulkes estimate = -87.90720308 Ry estimated scf accuracy < 0.20120511 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-03, avg # of iterations = 1.0 total cpu time spent up to now is 0.7 secs total energy = -87.83998463 Ry Harris-Foulkes estimate = -87.84049601 Ry estimated scf accuracy < 0.00099018 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-06, avg # of iterations = 2.3 total cpu time spent up to now is 0.9 secs total energy = -87.84037208 Ry Harris-Foulkes estimate = -87.84037511 Ry estimated scf accuracy < 0.00003150 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1.0 secs total energy = -87.84036862 Ry Harris-Foulkes estimate = -87.84037300 Ry estimated scf accuracy < 0.00001017 Ry iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-08, avg # of iterations = 1.1 total cpu time spent up to now is 1.1 secs total energy = -87.84037037 Ry Harris-Foulkes estimate = -87.84037037 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-10, avg # of iterations = 2.1 total cpu time spent up to now is 1.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev): 4.9903 11.2079 11.2079 11.2079 12.0973 12.0973 38.8597 41.0135 41.0135 41.0135 k =-0.1250 0.1250-0.1250 ( 165 PWs) bands (ev): 5.5710 11.0931 11.3097 11.3097 12.0669 12.0669 34.2720 39.2718 39.7091 39.7091 k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev): 7.1557 10.9586 11.3780 11.3780 12.1895 12.1895 27.5291 38.3743 38.3743 38.4657 k =-0.3750 0.3750-0.3750 ( 159 PWs) bands (ev): 8.7609 11.2482 11.2482 11.7747 12.5380 12.5380 21.8063 37.4531 37.7376 37.7376 k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev): 9.1170 11.1734 11.1734 12.7128 12.7128 13.4641 18.6450 37.0206 37.6117 37.6117 k = 0.0000 0.2500 0.0000 ( 165 PWs) bands (ev): 5.7621 10.9791 11.4011 11.4011 11.8965 12.1832 36.7464 36.7464 36.7675 38.6742 k =-0.1250 0.3750-0.1250 ( 160 PWs) bands (ev): 7.0146 10.7555 11.4384 11.5593 11.9800 12.3153 30.0792 34.8365 36.4461 38.9420 k =-0.2500 0.5000-0.2500 ( 158 PWs) bands (ev): 8.7305 10.8328 11.1873 11.4957 12.6006 12.8120 23.9444 34.0868 34.9384 36.6378 k = 0.6250-0.3750 0.6250 ( 163 PWs) bands (ev): 9.3877 10.9696 11.3766 11.6253 12.7249 14.6420 19.3239 32.8144 34.6298 36.4064 k = 0.5000-0.2500 0.5000 ( 161 PWs) bands (ev): 9.3157 11.0431 11.3758 11.4871 12.4916 14.0580 20.5857 31.5897 36.5324 37.3113 k = 0.3750-0.1250 0.3750 ( 159 PWs) bands (ev): 8.2144 10.8130 11.2623 11.5139 12.0383 12.8290 25.8879 31.4957 39.3197 39.7095 k = 0.2500 0.0000 0.2500 ( 160 PWs) bands (ev): 6.4956 10.9048 11.3983 11.4803 11.8764 12.2857 32.0422 32.7831 41.5265 42.4816 k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev): 7.7949 10.4410 11.6387 11.9263 11.9263 12.3923 32.3402 32.3402 33.7606 34.5455 k =-0.1250 0.6250-0.1250 ( 162 PWs) bands (ev): 9.0249 10.2403 11.4561 12.0262 12.6291 12.9909 26.9792 30.3544 31.0989 35.0378 k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev): 9.7715 10.3342 11.2704 11.9014 12.7566 15.5327 21.6020 27.6758 31.3023 35.1337 k = 0.6250-0.1250 0.6250 ( 162 PWs) bands (ev): 10.0233 10.5317 11.0742 11.7967 12.5137 16.7767 20.0946 26.0431 32.9720 35.8425 k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev): 9.6291 10.6833 10.9006 11.7496 12.0992 14.2092 24.5978 26.0260 35.8996 37.3882 k = 0.0000 0.7500 0.0000 ( 162 PWs) bands (ev): 9.2095 9.9225 12.5607 12.5607 12.6045 13.2887 26.4718 29.3002 29.3002 33.3083 k = 0.8750-0.1250 0.8750 ( 164 PWs) bands (ev): 9.4548 9.8771 12.2083 12.4769 12.8018 15.9146 23.7235 25.2529 29.0134 34.1895 k = 0.7500 0.0000 0.7500 ( 168 PWs) bands (ev): 9.8660 10.1144 11.5136 12.2447 12.6563 19.0073 20.5159 22.9147 30.3249 34.7839 k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev): 9.2633 9.7136 12.6931 12.8676 12.8676 16.0646 22.1106 28.1800 28.1800 32.9239 k =-0.2500 0.5000 0.0000 ( 156 PWs) bands (ev): 8.3847 10.5308 11.2087 11.9355 11.9884 12.8668 28.3796 29.1682 34.7033 39.7253 k = 0.6250-0.3750 0.8750 ( 161 PWs) bands (ev): 9.6556 10.6104 10.9314 11.8059 12.4659 14.3827 22.9167 28.5923 31.6514 39.6662 k = 0.5000-0.2500 0.7500 ( 164 PWs) bands (ev): 9.8947 10.5934 11.1652 11.6937 12.6541 16.6922 19.1441 29.3155 29.7919 39.3672 k = 0.7500-0.2500 1.0000 ( 166 PWs) bands (ev): 9.6182 10.1206 11.4221 12.3990 12.5568 14.7921 25.8715 26.6515 27.2672 37.8997 k = 0.6250-0.1250 0.8750 ( 161 PWs) bands (ev): 9.9980 10.2706 11.1299 12.1308 12.7400 18.0189 21.2267 24.7952 27.1028 39.0192 k = 0.5000 0.0000 0.7500 ( 158 PWs) bands (ev): 10.2771 10.4614 10.7070 12.0096 12.5609 17.1279 21.9663 24.2081 28.8753 40.2134 k =-0.2500-1.0000 0.0000 ( 164 PWs) bands (ev): 9.5981 9.9508 11.8901 12.4294 12.8678 17.7243 22.3926 24.9303 26.0248 37.2959 k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev): 10.0337 10.6836 10.6836 12.0640 12.8682 20.9526 20.9526 23.1344 24.0554 44.6539 the Fermi energy is 14.5033 ev ! total energy = -87.84037038 Ry Harris-Foulkes estimate = -87.84037038 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -10.24681004 Ry hartree contribution = 18.89605390 Ry xc contribution = -14.05725430 Ry ewald contribution = -82.43214130 Ry smearing contrib. (-TS) = -0.00021863 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -10.75 -0.00007309 -0.00000000 -0.00000000 -10.75 -0.00 -0.00 -0.00000000 -0.00007309 0.00000000 -0.00 -10.75 0.00 -0.00000000 0.00000000 -0.00007309 -0.00 0.00 -10.75 Writing output data file cu.save init_run : 0.15s CPU 0.21s WALL ( 1 calls) electrons : 0.57s CPU 1.03s WALL ( 1 calls) forces : 0.01s CPU 0.02s WALL ( 1 calls) stress : 0.07s CPU 0.09s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.42s CPU 0.76s WALL ( 7 calls) sum_band : 0.10s CPU 0.20s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls) newd : 0.04s CPU 0.06s WALL ( 8 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 493 calls) cegterg : 0.40s CPU 0.69s WALL ( 203 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 203 calls) addusdens : 0.04s CPU 0.09s WALL ( 7 calls) Called by *egterg: h_psi : 0.19s CPU 0.34s WALL ( 646 calls) s_psi : 0.01s CPU 0.01s WALL ( 646 calls) g_psi : 0.01s CPU 0.00s WALL ( 414 calls) cdiaghg : 0.16s CPU 0.22s WALL ( 617 calls) Called by h_psi: h_psi:pot : 0.19s CPU 0.34s WALL ( 646 calls) h_psi:calbec : 0.02s CPU 0.07s WALL ( 646 calls) vloc_psi : 0.16s CPU 0.25s WALL ( 646 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 646 calls) General routines calbec : 0.02s CPU 0.10s WALL ( 994 calls) fft : 0.01s CPU 0.07s WALL ( 73 calls) ffts : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 0.16s CPU 0.25s WALL ( 12514 calls) interpolate : 0.00s CPU 0.01s WALL ( 15 calls) davcio : 0.00s CPU 0.00s WALL ( 29 calls) Parallel routines fft_scatter : 0.08s CPU 0.21s WALL ( 12602 calls) PWSCF : 0.94s CPU 1.53s WALL This run was terminated on: 13:23:20 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=