Program PWSCF v.6.4.1 starts on 16Apr2020 at 9:31:57 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 24 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 24 Waiting for input... Reading input from standard input 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 Message from routine iosys: BEWARE: force calculation with tetrahedra (not recommanded) Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 3* 3 procs) [opt_tetra] Optimized tetrahedron method is used. Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 87 87 26 1513 1513 244 Max 88 88 27 1516 1516 246 Sum 2107 2107 637 36367 36367 5883 bravais-lattice index = 4 lattice parameter (alat) = 15.2278 a.u. unit-cell volume = 1419.0735 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 13.00 number of Kohn-Sham states= 11 kinetic-energy cutoff = 33.0700 Ry charge density cutoff = 132.2800 Ry convergence threshold = 1.0E-12 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 15.227847 celldm(2)= 1.000000 celldm(3)= 0.464044 celldm(4)= -0.500000 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) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.464044 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 2.154970 ) PseudoPot. # 1 for C read from file: /BIGDATA1/sysu_lshi_1/ZK/QE-6.4/q-e-qe-6.4.1/pseudo/ONCVPSP-master/abinit/C_ONCV_PBE_fr.upf MD5 check sum: 289937457f5bc26ca1c868156df6bf43 Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1248 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 PseudoPot. # 2 for N read from file: /BIGDATA1/sysu_lshi_1/ZK/QE-6.4/q-e-qe-6.4.1/pseudo/ONCVPSP-master/abinit/N_ONCV_PBE_fr.upf MD5 check sum: c32f24f9d795c7501a1bb49200837c0f Pseudo is Norm-conserving + core correction, Zval = 5.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1058 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 atomic species valence mass pseudopotential C 4.00 12.01000 C ( 1.00) N 5.00 14.01000 N ( 1.00) Starting magnetic structure atomic species magnetization C 0.100 N 0.100 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.4628477 ) 2 C tau( 2) = ( 0.0000000 0.0000000 0.1558833 ) 3 N tau( 3) = ( 0.0000000 0.0000000 0.3093561 ) number of k points= 140 (tetrahedron method) Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 36367 G-vectors FFT dimensions: ( 60, 60, 25) Estimated max dynamical RAM per process > 12.24 MB Estimated total dynamical RAM > 293.81 MB Generating pointlists ... new r_m : 0.0633 (alat units) 0.9640 (a.u.) for type 1 new r_m : 0.0633 (alat units) 0.9640 (a.u.) for type 2 Check: negative core charge= -0.000044 Initial potential from superposition of free atoms starting charge 12.99990, renormalised to 13.00000 negative rho (up, down): 2.043E-03 1.513E-02 Starting wfcs are 12 randomized atomic wfcs total cpu time spent up to now is 6.9 secs Self-consistent Calculation iteration # 1 ecut= 33.07 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.8 negative rho (up, down): 4.247E-04 7.867E-03 total cpu time spent up to now is 17.2 secs total energy = -44.19778533 Ry Harris-Foulkes estimate = -44.33005840 Ry estimated scf accuracy < 0.23767894 Ry total magnetization = 0.19 Bohr mag/cell absolute magnetization = 0.20 Bohr mag/cell iteration # 2 ecut= 33.07 Ry beta= 0.70 CG style diagonalization ethr = 1.83E-03, avg # of iterations = 4.2 negative rho (up, down): 4.450E-05 1.067E-03 total cpu time spent up to now is 26.4 secs total energy = -44.24817719 Ry Harris-Foulkes estimate = -44.24853952 Ry estimated scf accuracy < 0.00609151 Ry total magnetization = 0.08 Bohr mag/cell absolute magnetization = 0.09 Bohr mag/cell iteration # 3 ecut= 33.07 Ry beta= 0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.69E-05, avg # of iterations = 5.6 negative rho (up, down): 2.544E-08 1.000E-03 total cpu time spent up to now is 37.8 secs total energy = -44.24961807 Ry Harris-Foulkes estimate = -44.24942687 Ry estimated scf accuracy < 0.00072021 Ry total magnetization = 0.04 Bohr mag/cell absolute magnetization = 0.04 Bohr mag/cell iteration # 4 ecut= 33.07 Ry beta= 0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.54E-06, avg # of iterations = 4.6 negative rho (up, down): 0.000E+00 7.333E-04 total cpu time spent up to now is 47.5 secs Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is -2.6222 ev ! total energy = -44.24981969 Ry Harris-Foulkes estimate = -44.24988530 Ry estimated scf accuracy < 0.00022046 Ry The total energy is the sum of the following terms: one-electron contribution = -96.62444527 Ry hartree contribution = 49.96663143 Ry xc contribution = -14.40497783 Ry ewald contribution = 16.83244049 Ry scf correction = -0.01946850 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.02 Bohr mag/cell iteration # 5 ecut= 33.07 Ry beta= 0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.70E-06, avg # of iterations = 3.7 negative rho (up, down): 0.000E+00 2.667E-04 total cpu time spent up to now is 55.9 secs total energy = -44.24988147 Ry Harris-Foulkes estimate = -44.24987300 Ry estimated scf accuracy < 0.00000583 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 6 ecut= 33.07 Ry beta= 0.70 CG style diagonalization ethr = 4.48E-08, avg # of iterations = 4.0 total cpu time spent up to now is 64.9 secs total energy = -44.24988762 Ry Harris-Foulkes estimate = -44.24988788 Ry estimated scf accuracy < 0.00000177 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 33.07 Ry beta= 0.70 CG style diagonalization ethr = 1.36E-08, avg # of iterations = 3.2 total cpu time spent up to now is 72.6 secs total energy = -44.24988795 Ry Harris-Foulkes estimate = -44.24988794 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 8 ecut= 33.07 Ry beta= 0.70 CG style diagonalization ethr = 8.97E-10, avg # of iterations = 3.9 total cpu time spent up to now is 81.0 secs Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is -2.6257 ev ! total energy = -44.24988802 Ry Harris-Foulkes estimate = -44.24988802 Ry estimated scf accuracy < 0.00000002 Ry The total energy is the sum of the following terms: one-electron contribution = -96.64582949 Ry hartree contribution = 49.96945909 Ry xc contribution = -14.40586052 Ry ewald contribution = 16.83244049 Ry scf correction = -0.00009758 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 9 ecut= 33.07 Ry beta= 0.70 CG style diagonalization ethr = 1.53E-10, avg # of iterations = 3.5 total cpu time spent up to now is 89.4 secs total energy = -44.24988802 Ry Harris-Foulkes estimate = -44.24988802 Ry estimated scf accuracy < 1.5E-09 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 10 ecut= 33.07 Ry beta= 0.70 CG style diagonalization ethr = 1.16E-11, avg # of iterations = 3.6 total cpu time spent up to now is 97.7 secs total energy = -44.24988802 Ry Harris-Foulkes estimate = -44.24988802 Ry estimated scf accuracy < 2.8E-11 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 11 ecut= 33.07 Ry beta= 0.70 CG style diagonalization ethr = 2.15E-13, avg # of iterations = 4.2 total cpu time spent up to now is 106.9 secs total energy = -44.24988802 Ry Harris-Foulkes estimate = -44.24988802 Ry estimated scf accuracy < 2.5E-11 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 12 ecut= 33.07 Ry beta= 0.70 CG style diagonalization ethr = 1.93E-13, avg # of iterations = 3.2 total cpu time spent up to now is 114.1 secs Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is -2.6258 ev ! total energy = -44.24988802 Ry Harris-Foulkes estimate = -44.24988802 Ry estimated scf accuracy < 5.0E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -96.64597745 Ry hartree contribution = 49.96952189 Ry xc contribution = -14.40587037 Ry ewald contribution = 16.83244049 Ry scf correction = -0.00000258 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 13 ecut= 33.07 Ry beta= 0.70 CG style diagonalization ethr = 1.00E-13, avg # of iterations = 3.2 Magnetic moment per site: atom: 1 charge: 1.2105 magn: 0.0000 constr: 0.0000 atom: 2 charge: 1.2095 magn: -0.0000 constr: 0.0000 atom: 3 charge: 2.0707 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 121.9 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is -2.6258 ev ! total energy = -44.24988802 Ry Harris-Foulkes estimate = -44.24988802 Ry estimated scf accuracy < 1.1E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -96.64598129 Ry hartree contribution = 49.96952343 Ry xc contribution = -14.40587065 Ry ewald contribution = 16.83244049 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 13 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 -0.00000000 0.00463614 atom 2 type 1 force = 0.00000000 0.00000000 -0.00549088 atom 3 type 2 force = 0.00000000 0.00000000 0.00085474 Total force = 0.007237 Total SCF correction = 0.000000 Writing output data file carbyne.save/ init_run : 2.09s CPU 4.18s WALL ( 1 calls) electrons : 98.92s CPU 115.15s WALL ( 1 calls) forces : 0.20s CPU 0.32s WALL ( 1 calls) Called by init_run: wfcinit : 2.03s CPU 2.95s WALL ( 1 calls) potinit : 0.02s CPU 0.16s WALL ( 1 calls) hinit0 : 0.03s CPU 0.76s WALL ( 1 calls) Called by electrons: c_bands : 63.43s CPU 77.95s WALL ( 13 calls) sum_band : 35.30s CPU 36.21s WALL ( 13 calls) v_of_rho : 0.13s CPU 0.19s WALL ( 14 calls) mix_rho : 0.02s CPU 0.30s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.53s CPU 0.55s WALL ( 7840 calls) ccgdiagg : 48.25s CPU 50.56s WALL ( 3640 calls) wfcrot : 16.42s CPU 17.81s WALL ( 3640 calls) Called by sum_band: Called by *cgdiagg: h_psi : 44.01s CPU 46.82s WALL ( 122933 calls) cdiaghg : 4.94s CPU 5.80s WALL ( 3640 calls) Called by h_psi: h_psi:pot : 43.91s CPU 46.58s WALL ( 122933 calls) h_psi:calbec : 4.12s CPU 4.10s WALL ( 122933 calls) vloc_psi : 38.76s CPU 40.72s WALL ( 122933 calls) add_vuspsi : 0.86s CPU 1.35s WALL ( 122933 calls) hs_1psi : 34.28s CPU 36.88s WALL ( 119293 calls) s_1psi : 2.33s CPU 3.48s WALL ( 119293 calls) General routines calbec : 6.10s CPU 6.93s WALL ( 243346 calls) fft : 0.05s CPU 0.63s WALL ( 281 calls) ffts : 0.00s CPU 0.00s WALL ( 26 calls) fftw : 41.99s CPU 42.35s WALL ( 359266 calls) Parallel routines fft_scatt_xy : 4.18s CPU 4.29s WALL ( 359573 calls) fft_scatt_yz : 20.86s CPU 18.52s WALL ( 359573 calls) PWSCF : 1m42.53s CPU 2m30.20s WALL This run was terminated on: 9:34:27 16Apr2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=