Program PWSCF v.6.3MaX starts on 11Dec2018 at 17:16: 2 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 28 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 28 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 IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE ( 1 4 3 4 0 0) Any further DFT definition will be discarded Please, verify this is what you really want 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 23 23 7 4869 4869 839 Max 24 24 8 4924 4924 888 Sum 649 649 199 136693 136693 23845 bravais-lattice index = 0 lattice parameter (alat) = 1.8897 a.u. unit-cell volume = 1011.0677 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 100.0000 Ry charge density cutoff = 400.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.1000 number of iterations used = 10 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) nstep = 50 celldm(1)= 1.889726 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) = ( 2.579526 0.000000 0.000000 ) a(2) = ( 1.289763 2.233935 0.000000 ) a(3) = ( 0.000000 0.000000 26.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.387668 -0.223820 0.000000 ) b(2) = ( 0.000000 0.447641 0.000000 ) b(3) = ( 0.000000 0.000000 0.038462 ) PseudoPot. # 1 for Cu read from file: /naslx/projects/pr47fo/ga26yah3/codes/espresso_oncv_pseudopot/Cu.UPF MD5 check sum: 5e7809dd5599373a940e57a696845cce Pseudo is Norm-conserving, Zval = 19.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 PseudoPot. # 2 for C read from file: /naslx/projects/pr47fo/ga26yah3/codes/espresso_oncv_pseudopot/C.UPF MD5 check sum: 40f8c33130f0afa4272e9dcc1c4fb0df Pseudo is Norm-conserving, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 602 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 atomic species valence mass pseudopotential Cu 19.00 63.54600 Cu( 1.00) C 4.00 12.01100 C ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Cu tau( 1) = ( 0.0000000 0.0000000 8.8300000 ) 2 Cu tau( 2) = ( 1.2897628 0.7446449 10.9361738 ) 3 Cu tau( 3) = ( 2.5731709 1.4867890 12.8489796 ) 4 Cu tau( 4) = ( 3.8668255 2.2343736 14.8075468 ) 5 C tau( 5) = ( 3.8303249 2.2019082 18.3119811 ) 6 C tau( 6) = ( 1.2504148 0.7123927 18.3123348 ) number of k points= 74 Fermi-Dirac smearing, width (Ry)= 0.0073 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0373034 0.0000000), wk = 0.0277778 k( 3) = ( 0.0000000 0.0746068 0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.1119102 0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1492136 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1865169 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.2238203 0.0000000), wk = 0.0138889 k( 8) = ( 0.0323057 -0.0186517 0.0000000), wk = 0.0277778 k( 9) = ( 0.0323057 0.0186517 0.0000000), wk = 0.0277778 k( 10) = ( 0.0323057 0.0559551 0.0000000), wk = 0.0277778 k( 11) = ( 0.0323057 0.0932585 0.0000000), wk = 0.0277778 k( 12) = ( 0.0323057 0.1305619 0.0000000), wk = 0.0277778 k( 13) = ( 0.0323057 0.1678653 0.0000000), wk = 0.0277778 k( 14) = ( 0.0323057 -0.2424720 0.0000000), wk = 0.0277778 k( 15) = ( 0.0323057 -0.2051686 0.0000000), wk = 0.0277778 k( 16) = ( 0.0323057 -0.1678653 0.0000000), wk = 0.0277778 k( 17) = ( 0.0323057 -0.1305619 0.0000000), wk = 0.0277778 k( 18) = ( 0.0323057 -0.0932585 0.0000000), wk = 0.0277778 k( 19) = ( 0.0323057 -0.0559551 0.0000000), wk = 0.0277778 k( 20) = ( 0.0646114 -0.0373034 0.0000000), wk = 0.0277778 k( 21) = ( 0.0646114 0.0000000 0.0000000), wk = 0.0277778 k( 22) = ( 0.0646114 0.0373034 0.0000000), wk = 0.0277778 k( 23) = ( 0.0646114 0.0746068 0.0000000), wk = 0.0277778 k( 24) = ( 0.0646114 0.1119102 0.0000000), wk = 0.0277778 k( 25) = ( 0.0646114 0.1492136 0.0000000), wk = 0.0277778 k( 26) = ( 0.0646114 -0.2611237 0.0000000), wk = 0.0277778 k( 27) = ( 0.0646114 -0.2238203 0.0000000), wk = 0.0277778 k( 28) = ( 0.0646114 -0.1865169 0.0000000), wk = 0.0277778 k( 29) = ( 0.0646114 -0.1492136 0.0000000), wk = 0.0277778 k( 30) = ( 0.0646114 -0.1119102 0.0000000), wk = 0.0277778 k( 31) = ( 0.0646114 -0.0746068 0.0000000), wk = 0.0277778 k( 32) = ( 0.0969170 -0.0559551 0.0000000), wk = 0.0277778 k( 33) = ( 0.0969170 -0.0186517 0.0000000), wk = 0.0277778 k( 34) = ( 0.0969170 0.0186517 0.0000000), wk = 0.0277778 k( 35) = ( 0.0969170 0.0559551 0.0000000), wk = 0.0277778 k( 36) = ( 0.0969170 0.0932585 0.0000000), wk = 0.0277778 k( 37) = ( 0.0969170 0.1305619 0.0000000), wk = 0.0277778 k( 38) = ( 0.0969170 -0.2797754 0.0000000), wk = 0.0277778 k( 39) = ( 0.0969170 -0.2424720 0.0000000), wk = 0.0277778 k( 40) = ( 0.0969170 -0.2051686 0.0000000), wk = 0.0277778 k( 41) = ( 0.0969170 -0.1678653 0.0000000), wk = 0.0277778 k( 42) = ( 0.0969170 -0.1305619 0.0000000), wk = 0.0277778 k( 43) = ( 0.0969170 -0.0932585 0.0000000), wk = 0.0277778 k( 44) = ( 0.1292227 -0.0746068 0.0000000), wk = 0.0277778 k( 45) = ( 0.1292227 -0.0373034 0.0000000), wk = 0.0277778 k( 46) = ( 0.1292227 0.0000000 0.0000000), wk = 0.0277778 k( 47) = ( 0.1292227 0.0373034 0.0000000), wk = 0.0277778 k( 48) = ( 0.1292227 0.0746068 0.0000000), wk = 0.0277778 k( 49) = ( 0.1292227 0.1119102 0.0000000), wk = 0.0277778 k( 50) = ( 0.1292227 -0.2984271 0.0000000), wk = 0.0277778 k( 51) = ( 0.1292227 -0.2611237 0.0000000), wk = 0.0277778 k( 52) = ( 0.1292227 -0.2238203 0.0000000), wk = 0.0277778 k( 53) = ( 0.1292227 -0.1865169 0.0000000), wk = 0.0277778 k( 54) = ( 0.1292227 -0.1492136 0.0000000), wk = 0.0277778 k( 55) = ( 0.1292227 -0.1119102 0.0000000), wk = 0.0277778 k( 56) = ( 0.1615284 -0.0932585 0.0000000), wk = 0.0277778 k( 57) = ( 0.1615284 -0.0559551 0.0000000), wk = 0.0277778 k( 58) = ( 0.1615284 -0.0186517 0.0000000), wk = 0.0277778 k( 59) = ( 0.1615284 0.0186517 0.0000000), wk = 0.0277778 k( 60) = ( 0.1615284 0.0559551 0.0000000), wk = 0.0277778 k( 61) = ( 0.1615284 0.0932585 0.0000000), wk = 0.0277778 k( 62) = ( 0.1615284 -0.3170788 0.0000000), wk = 0.0277778 k( 63) = ( 0.1615284 -0.2797754 0.0000000), wk = 0.0277778 k( 64) = ( 0.1615284 -0.2424720 0.0000000), wk = 0.0277778 k( 65) = ( 0.1615284 -0.2051686 0.0000000), wk = 0.0277778 k( 66) = ( 0.1615284 -0.1678653 0.0000000), wk = 0.0277778 k( 67) = ( 0.1615284 -0.1305619 0.0000000), wk = 0.0277778 k( 68) = ( -0.1938341 0.1119102 0.0000000), wk = 0.0138889 k( 69) = ( -0.1938341 0.1492136 0.0000000), wk = 0.0277778 k( 70) = ( -0.1938341 0.1865169 0.0000000), wk = 0.0277778 k( 71) = ( -0.1938341 0.2238203 0.0000000), wk = 0.0277778 k( 72) = ( -0.1938341 0.2611237 0.0000000), wk = 0.0277778 k( 73) = ( -0.1938341 0.2984271 0.0000000), wk = 0.0277778 k( 74) = ( -0.1938341 -0.1119102 0.0000000), wk = 0.0138889 Dense grid: 136693 G-vectors FFT dimensions: ( 32, 32, 320) Estimated max dynamical RAM per process > 45.57 MB Estimated total dynamical RAM > 1.25 GB TS-vdW initialization --------------------- Determining TS-vdW damping function parameters... ddamp = 20.000000 sR = 0.940000 Initializing species # 1 with atomic symbol Cu Equispaced/Uniform radial atomic grid detected... Radial grid parameter: NrgpA is 602. Radial grid parameter: gfctrA is 1.000000. Radial grid parameter: dxA is 0.010000. The number of valence electrons, eref, is 18.973362679097107. The reference free atom volume, vref, is 82.705096699996645 bohr^3. Determining intial radial grid cutoff... An acceptable radial grid cutoff was determined by retaining 591 of 602 radial grid points. The magnitude of the atomic pseudo-density at the radial grid cutoff is 8.250425E-05. Using this radial grid cutoff value of 5.900000000000000 au: The free atom volume computed with this cutoff is 81.987814577064427 bohr^3 with an error of 0.867%. Linear grid spacing was computed as: 0.006900000000000 bohr. The free atom static dipole polarizability is 42.000000 bohr^3. The free atom homonuclear C6 coefficient is 253.000000 Hartree bohr^6. The free atom vdW radius is 3.760000 bohr. Initializing species # 2 with atomic symbol C Equispaced/Uniform radial atomic grid detected... Radial grid parameter: NrgpA is 602. Radial grid parameter: gfctrA is 1.000000. Radial grid parameter: dxA is 0.010000. The number of valence electrons, eref, is 3.993033588020966. The reference free atom volume, vref, is 36.672575462192924 bohr^3. Determining intial radial grid cutoff... An acceptable radial grid cutoff was determined by retaining 583 of 602 radial grid points. The magnitude of the atomic pseudo-density at the radial grid cutoff is 2.593873E-05. Using this radial grid cutoff value of 5.820000000000000 au: The free atom volume computed with this cutoff is 36.306207274331925 bohr^3 with an error of 0.999%. Linear grid spacing was computed as: 0.006820000000000 bohr. The free atom static dipole polarizability is 12.000000 bohr^3. The free atom homonuclear C6 coefficient is 46.600000 Hartree bohr^6. The free atom vdW radius is 3.590000 bohr. Initial potential from superposition of free atoms Check: negative starting charge= -0.000109 starting charge 83.87952, renormalised to 84.00000 negative rho (up, down): 1.093E-04 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.0300 Ry au, 0.0763 Debye Dipole field 0.0004 Ry au, Potential amp. -0.0358 Ry Total length 47.9046 bohr Starting wfcs are random total cpu time spent up to now is 2.1 secs Self-consistent Calculation iteration # 1 ecut= 100.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 11.0 ... (log file cut to reduce size) ... the Fermi energy is 3.7152 ev ! total energy = -1483.64748757 Ry Harris-Foulkes estimate = -1483.64748753 Ry estimated scf accuracy < 1.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -14491.75221651 Ry hartree contribution = 7250.90411714 Ry xc contribution = -146.17757447 Ry ewald contribution = 5903.46773266 Ry Dispersion T-S Correction = -0.08687320 Ry electric field correction = 0.00001037 Ry smearing contrib. (-TS) = -0.00268355 Ry convergence has been achieved in 3 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00160185 0.00120432 0.00965061 atom 2 type 1 force = -0.00039787 -0.00074434 -0.00691570 atom 3 type 1 force = 0.00037463 -0.00024772 -0.00003873 atom 4 type 1 force = -0.00164727 0.00064001 -0.00066839 atom 5 type 2 force = 0.00003545 -0.00043084 -0.00099568 atom 6 type 2 force = 0.00003321 -0.00042143 -0.00103210 Total force = 0.002489 Total SCF correction = 0.000033 bfgs converged in 15 scf cycles and 11 bfgs steps (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) End of BFGS Geometry Optimization Final energy = -1483.6474875700 Ry Begin final coordinates ATOMIC_POSITIONS (crystal) Cu 0.000000000 0.000000000 0.339615385 0 0 0 Cu 0.333333333 0.333333333 0.420622069 0 0 0 Cu 0.666892326 0.665632663 0.499069848 Cu 1.000064270 0.997485641 0.577808459 C 0.990798637 0.983473926 0.703277862 C 0.324026444 0.316687274 0.703293202 End final coordinates Writing output data file calc.save/ init_run : 1.64s CPU 1.81s WALL ( 1 calls) electrons : 955.35s CPU 976.75s WALL ( 15 calls) update_pot : 1.58s CPU 1.68s WALL ( 14 calls) forces : 7.03s CPU 7.17s WALL ( 15 calls) Called by init_run: wfcinit : 1.51s CPU 1.60s WALL ( 1 calls) potinit : 0.09s CPU 0.10s WALL ( 1 calls) hinit0 : 0.02s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 830.48s CPU 847.01s WALL ( 191 calls) sum_band : 114.01s CPU 117.05s WALL ( 191 calls) v_of_rho : 11.01s CPU 12.53s WALL ( 198 calls) mix_rho : 0.53s CPU 0.56s WALL ( 191 calls) Called by c_bands: init_us_2 : 13.73s CPU 14.06s WALL ( 29452 calls) cegterg : 772.52s CPU 787.86s WALL ( 14134 calls) Called by sum_band: Called by *egterg: h_psi : 512.07s CPU 524.58s WALL ( 43207 calls) g_psi : 3.94s CPU 3.96s WALL ( 28999 calls) cdiaghg : 150.17s CPU 151.41s WALL ( 41505 calls) Called by h_psi: h_psi:pot : 507.77s CPU 520.23s WALL ( 43207 calls) h_psi:calbec : 32.38s CPU 33.38s WALL ( 43207 calls) vloc_psi : 454.15s CPU 465.10s WALL ( 43207 calls) add_vuspsi : 21.01s CPU 21.54s WALL ( 43207 calls) General routines calbec : 36.23s CPU 37.33s WALL ( 47647 calls) fft : 1.14s CPU 1.21s WALL ( 2032 calls) ffts : 0.05s CPU 0.05s WALL ( 191 calls) fftw : 501.92s CPU 514.13s WALL ( 3861518 calls) Parallel routines fft_scatt_xy : 62.89s CPU 64.46s WALL ( 3863741 calls) fft_scatt_yz : 239.56s CPU 245.94s WALL ( 3863741 calls) PWSCF : 16m 6.82s CPU 16m32.23s WALL This run was terminated on: 17:32:34 11Dec2018 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=