Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 4:22 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 dipole.in 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.pz-rrkjus.UPF: wavefunction(s) 2S renormalized file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized gamma-point specific algorithms are used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW 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 PZ NOGX NOGC ( 1 1 0 0 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/giannozz/trunk/espresso/test-suite/..//pseudo/C.pz-rrkjus.UPF MD5 check sum: a648be5dbf3fafdfb4e35f5396849845 Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1425 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/giannozz/trunk/espresso/test-suite/..//pseudo/O.pz-rrkjus.UPF MD5 check sum: 24fb942a68ef5d262e498166c462ef4a 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/giannozz/trunk/espresso/test-suite/..//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 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 > 59.10 MB Check: negative/imaginary core charge= -0.000145 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.212815 starting charge 39.99895, renormalised to 40.00000 negative rho (up, down): 2.128E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole -0.0015 Ry au, -0.0037 Debye Dipole field -0.0000 Ry au, Potential amp. 0.0011 Ry Total length 40.2352 bohr Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 24.4 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 1.977E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole -1.7289 Ry au, -4.3944 Debye Dipole field -0.0162 Ry au, Potential amp. 1.3054 Ry Total length 40.2352 bohr total cpu time spent up to now is 3.0 secs total energy = -299.25862285 Ry Harris-Foulkes estimate = -300.99008409 Ry estimated scf accuracy < 3.73479315 Ry iteration # 2 ecut= 30.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 9.34E-03, avg # of iterations = 7.0 negative rho (up, down): 1.693E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.8022 Ry au, 2.0390 Debye Dipole field 0.0075 Ry au, Potential amp. -0.6057 Ry Total length 40.2352 bohr total cpu time spent up to now is 3.5 secs total energy = -295.45492746 Ry Harris-Foulkes estimate = -305.85915720 Ry estimated scf accuracy < 178.10420555 Ry iteration # 3 ecut= 30.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 9.34E-03, avg # of iterations = 6.0 negative rho (up, down): 1.779E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.5722 Ry au, 1.4544 Debye Dipole field 0.0054 Ry au, Potential amp. -0.4321 Ry Total length 40.2352 bohr total cpu time spent up to now is 4.1 secs total energy = -300.45852393 Ry Harris-Foulkes estimate = -300.89952102 Ry estimated scf accuracy < 1.77341490 Ry iteration # 4 ecut= 30.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.43E-03, avg # of iterations = 2.0 negative rho (up, down): 1.842E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.4646 Ry au, 1.1808 Debye Dipole field 0.0044 Ry au, Potential amp. -0.3508 Ry Total length 40.2352 bohr total cpu time spent up to now is 4.5 secs total energy = -300.51620028 Ry Harris-Foulkes estimate = -300.81079446 Ry estimated scf accuracy < 3.12799151 Ry iteration # 5 ecut= 30.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.43E-03, avg # of iterations = 1.0 negative rho (up, down): 1.834E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.4508 Ry au, 1.1458 Debye Dipole field 0.0042 Ry au, Potential amp. -0.3404 Ry Total length 40.2352 bohr total cpu time spent up to now is 4.9 secs total energy = -300.62307027 Ry Harris-Foulkes estimate = -300.76129296 Ry estimated scf accuracy < 2.99869509 Ry iteration # 6 ecut= 30.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.43E-03, avg # of iterations = 1.0 negative rho (up, down): 1.891E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.3550 Ry au, 0.9023 Debye Dipole field 0.0033 Ry au, Potential amp. -0.2680 Ry Total length 40.2352 bohr total cpu time spent up to now is 5.2 secs total energy = -300.63775469 Ry Harris-Foulkes estimate = -300.68855274 Ry estimated scf accuracy < 0.48288477 Ry iteration # 7 ecut= 30.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 7.0 negative rho (up, down): 1.921E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.3141 Ry au, 0.7984 Debye Dipole field 0.0029 Ry au, Potential amp. -0.2372 Ry Total length 40.2352 bohr total cpu time spent up to now is 5.7 secs total energy = -300.64363737 Ry Harris-Foulkes estimate = -300.65986195 Ry estimated scf accuracy < 0.32887824 Ry iteration # 8 ecut= 30.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.22E-04, avg # of iterations = 1.0 negative rho (up, down): 1.966E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.2424 Ry au, 0.6162 Debye Dipole field 0.0023 Ry au, Potential amp. -0.1830 Ry Total length 40.2352 bohr total cpu time spent up to now is 6.1 secs total energy = -300.64465410 Ry Harris-Foulkes estimate = -300.65366739 Ry estimated scf accuracy < 0.15937804 Ry iteration # 9 ecut= 30.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.98E-04, avg # of iterations = 1.0 negative rho (up, down): 2.012E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.1538 Ry au, 0.3910 Debye Dipole field 0.0014 Ry au, Potential amp. -0.1162 Ry Total length 40.2352 bohr total cpu time spent up to now is 6.5 secs total energy = -300.64329560 Ry Harris-Foulkes estimate = -300.64795254 Ry estimated scf accuracy < 0.03775136 Ry iteration # 10 ecut= 30.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 9.44E-05, avg # of iterations = 4.0 negative rho (up, down): 2.033E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.1209 Ry au, 0.3073 Debye Dipole field 0.0011 Ry au, Potential amp. -0.0913 Ry Total length 40.2352 bohr total cpu time spent up to now is 6.9 secs total energy = -300.64320186 Ry Harris-Foulkes estimate = -300.64486838 Ry estimated scf accuracy < 0.01617874 Ry iteration # 11 ecut= 30.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.04E-05, avg # of iterations = 1.0 negative rho (up, down): 2.109E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole -0.0394 Ry au, -0.1001 Debye Dipole field -0.0004 Ry au, Potential amp. 0.0297 Ry Total length 40.2352 bohr total cpu time spent up to now is 7.3 secs total energy = -300.64135735 Ry Harris-Foulkes estimate = -300.64426724 Ry estimated scf accuracy < 0.01957077 Ry iteration # 12 ecut= 30.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.04E-05, avg # of iterations = 8.0 negative rho (up, down): 2.108E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole -0.0295 Ry au, -0.0750 Debye Dipole field -0.0003 Ry au, Potential amp. 0.0223 Ry Total length 40.2352 bohr total cpu time spent up to now is 7.7 secs total energy = -300.64229058 Ry Harris-Foulkes estimate = -300.64243049 Ry estimated scf accuracy < 0.00482629 Ry iteration # 13 ecut= 30.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 1.0 negative rho (up, down): 2.126E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole -0.0646 Ry au, -0.1642 Debye Dipole field -0.0006 Ry au, Potential amp. 0.0488 Ry Total length 40.2352 bohr total cpu time spent up to now is 8.1 secs total energy = -300.64212292 Ry Harris-Foulkes estimate = -300.64234801 Ry estimated scf accuracy < 0.00780334 Ry iteration # 14 ecut= 30.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 4.0 negative rho (up, down): 2.128E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole -0.0717 Ry au, -0.1822 Debye Dipole field -0.0007 Ry au, Potential amp. 0.0541 Ry Total length 40.2352 bohr total cpu time spent up to now is 8.5 secs total energy = -300.64220198 Ry Harris-Foulkes estimate = -300.64221326 Ry estimated scf accuracy < 0.00009295 Ry iteration # 15 ecut= 30.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 4.0 negative rho (up, down): 2.129E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole -0.0719 Ry au, -0.1827 Debye Dipole field -0.0007 Ry au, Potential amp. 0.0543 Ry Total length 40.2352 bohr total cpu time spent up to now is 8.9 secs total energy = -300.64220766 Ry Harris-Foulkes estimate = -300.64221222 Ry estimated scf accuracy < 0.00005671 Ry iteration # 16 ecut= 30.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 1.0 negative rho (up, down): 2.130E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole -0.0734 Ry au, -0.1865 Debye Dipole field -0.0007 Ry au, Potential amp. 0.0554 Ry Total length 40.2352 bohr total cpu time spent up to now is 9.3 secs total energy = -300.64220887 Ry Harris-Foulkes estimate = -300.64220858 Ry estimated scf accuracy < 0.00001126 Ry iteration # 17 ecut= 30.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.81E-08, avg # of iterations = 1.0 negative rho (up, down): 2.129E-01 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole -0.0728 Ry au, -0.1851 Debye Dipole field -0.0007 Ry au, Potential amp. 0.0550 Ry Total length 40.2352 bohr total cpu time spent up to now is 9.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1831 PWs) bands (ev): -24.9034 -12.5086 -9.4026 -8.1080 -8.0491 -5.9132 -5.5687 -5.1286 -4.7134 -4.5137 -4.0974 -3.9103 -3.6301 -3.4118 -3.3229 -2.8828 -2.7637 -2.6940 -2.6224 -2.3161 -2.0378 -1.4666 0.1276 1.5532 the Fermi energy is -2.2147 ev ! total energy = -300.64220926 Ry Harris-Foulkes estimate = -300.64221034 Ry estimated scf accuracy < 0.00000048 Ry The total energy is the sum of the following terms: one-electron contribution = -2536.10250524 Ry hartree contribution = 1295.01806436 Ry xc contribution = -98.69297496 Ry ewald contribution = 1039.11537436 Ry electric field correction = 0.00004974 Ry smearing contrib. (-TS) = 0.01978249 Ry convergence has been achieved in 17 iterations Writing output data file pwscf.save init_run : 2.26s CPU 2.30s WALL ( 1 calls) electrons : 6.69s CPU 7.23s WALL ( 1 calls) Called by init_run: wfcinit : 0.06s CPU 0.07s WALL ( 1 calls) potinit : 0.47s CPU 0.47s WALL ( 1 calls) Called by electrons: c_bands : 2.55s CPU 2.59s WALL ( 17 calls) sum_band : 2.14s CPU 2.36s WALL ( 17 calls) v_of_rho : 0.26s CPU 0.27s WALL ( 18 calls) newd : 1.64s CPU 1.88s WALL ( 18 calls) mix_rho : 0.18s CPU 0.18s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 35 calls) regterg : 2.41s CPU 2.46s WALL ( 17 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 17 calls) addusdens : 1.68s CPU 1.88s WALL ( 17 calls) Called by *egterg: h_psi : 1.66s CPU 1.68s WALL ( 71 calls) s_psi : 0.18s CPU 0.18s WALL ( 71 calls) g_psi : 0.02s CPU 0.01s WALL ( 53 calls) rdiaghg : 0.09s CPU 0.08s WALL ( 70 calls) Called by h_psi: h_psi:pot : 1.65s CPU 1.67s WALL ( 71 calls) h_psi:calbec : 0.35s CPU 0.33s WALL ( 71 calls) vloc_psi : 1.12s CPU 1.16s WALL ( 71 calls) add_vuspsi : 0.18s CPU 0.18s WALL ( 71 calls) General routines calbec : 0.48s CPU 0.46s WALL ( 88 calls) fft : 0.19s CPU 0.21s WALL ( 107 calls) fftw : 1.23s CPU 1.27s WALL ( 1210 calls) PWSCF : 9.17s CPU 9.76s WALL This run was terminated on: 10: 4:32 12Jul2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=