Program PWSCF v.6.6 starts on 8Nov2020 at 16:54:45 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 1 processors MPI processes distributed on 1 nodes Fft bands division: nmany = 1 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 IMPORTANT: XC functional enforced from input : Exchange-correlation= SCAN ( 0 0 0 0 0 263 267) 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 12745 12745 3181 1080751 1080751 135043 bravais-lattice index = 1 lattice parameter (alat) = 20.0000 a.u. unit-cell volume = 8000.0000 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 100.0000 Ry charge density cutoff = 400.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= SCAN ( 0 0 0 0 0 263 267) celldm(1)= 20.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for H read from file: ../pseudo/H_SCAN.upf MD5 check sum: f7081fb4b7b838fb6851d6c775ba85f0 Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 2419 points, 0 beta functions with: PseudoPot. # 2 for O read from file: ../pseudo/O_SCAN.upf MD5 check sum: f3005cfa3f8226f2124a91771d197f76 Pseudo is Norm-conserving, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1419 points, 1 beta functions with: l(1) = 0 atomic species valence mass pseudopotential H 1.00 1.00794 H ( 1.00) O 6.00 15.99940 O ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 0.4494808 0.3779452 0.3687155 ) 2 H tau( 2) = ( 0.5210164 0.3779452 0.4240939 ) 3 H tau( 3) = ( 0.3779452 0.3779452 0.4240939 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 1080751 G-vectors FFT dimensions: ( 128, 128, 128) Estimated max dynamical RAM per process > 1.05 GB Initial potential from superposition of free atoms starting charge 7.99998, renormalised to 8.00000 negative rho (up,down): 5.002E-04 0.000E+00 Starting wfcs are 4 randomized atomic wfcs total cpu time spent up to now is 4.3 secs Self-consistent Calculation iteration # 1 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up,down): 1.229E-04 0.000E+00 total cpu time spent up to now is 9.9 secs total energy = -34.23258103 Ry estimated scf accuracy < 21.34895264 Ry iteration # 2 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up,down): 3.840E-05 0.000E+00 total cpu time spent up to now is 15.3 secs total energy = -34.29890701 Ry estimated scf accuracy < 1.26310562 Ry iteration # 3 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 21.3 secs total energy = -34.38401840 Ry estimated scf accuracy < 1.03881524 Ry iteration # 4 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up,down): 2.034E-08 0.000E+00 total cpu time spent up to now is 26.5 secs total energy = -34.38994992 Ry estimated scf accuracy < 0.04958982 Ry iteration # 5 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.20E-04, avg # of iterations = 1.0 total cpu time spent up to now is 31.6 secs total energy = -34.39144340 Ry estimated scf accuracy < 0.00020589 Ry iteration # 6 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.57E-06, avg # of iterations = 4.0 total cpu time spent up to now is 38.4 secs total energy = -34.39178080 Ry estimated scf accuracy < 0.00233457 Ry iteration # 7 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.57E-06, avg # of iterations = 1.0 total cpu time spent up to now is 43.5 secs total energy = -34.39172871 Ry estimated scf accuracy < 0.00147998 Ry iteration # 8 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.57E-06, avg # of iterations = 2.0 total cpu time spent up to now is 50.6 secs total energy = -34.39175485 Ry estimated scf accuracy < 0.00000079 Ry iteration # 9 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.83E-09, avg # of iterations = 3.0 total cpu time spent up to now is 58.0 secs total energy = -34.39175515 Ry estimated scf accuracy < 0.00000959 Ry iteration # 10 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.83E-09, avg # of iterations = 1.0 total cpu time spent up to now is 63.3 secs total energy = -34.39175496 Ry estimated scf accuracy < 0.00000608 Ry iteration # 11 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.83E-09, avg # of iterations = 2.0 total cpu time spent up to now is 69.5 secs total energy = -34.39175504 Ry estimated scf accuracy < 0.00000020 Ry iteration # 12 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.53E-09, avg # of iterations = 1.0 total cpu time spent up to now is 74.7 secs total energy = -34.39175504 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.16E-10, avg # of iterations = 1.0 total cpu time spent up to now is 80.4 secs total energy = -34.39175504 Ry estimated scf accuracy < 2.0E-09 Ry iteration # 14 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.50E-11, avg # of iterations = 3.0 total cpu time spent up to now is 87.7 secs total energy = -34.39175504 Ry estimated scf accuracy < 7.9E-09 Ry iteration # 15 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.50E-11, avg # of iterations = 1.0 total cpu time spent up to now is 93.9 secs total energy = -34.39175504 Ry estimated scf accuracy < 5.2E-09 Ry iteration # 16 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.50E-11, avg # of iterations = 1.0 total cpu time spent up to now is 99.2 secs total energy = -34.39175504 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 100.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.50E-11, avg # of iterations = 2.0 total cpu time spent up to now is 104.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (135043 PWs) bands (ev): -26.5954 -13.5004 -9.6191 -7.4978 highest occupied level (ev): -7.4978 ! total energy = -34.39175504 Ry estimated scf accuracy < 9.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -64.76715496 Ry hartree contribution = 33.93958005 Ry xc contribution = -8.47336643 Ry ewald contribution = 4.90918630 Ry convergence has been achieved in 17 iterations Writing meta-gga kinetic term Writing output data file ./out/h2o.save/ Writing meta-gga kinetic term init_run : 4.02s CPU 4.27s WALL ( 1 calls) electrons : 94.73s CPU 100.76s WALL ( 1 calls) Called by init_run: wfcinit : 0.79s CPU 0.81s WALL ( 1 calls) potinit : 2.48s CPU 2.65s WALL ( 1 calls) hinit0 : 0.37s CPU 0.41s WALL ( 1 calls) Called by electrons: c_bands : 37.92s CPU 38.10s WALL ( 17 calls) sum_band : 9.86s CPU 9.91s WALL ( 17 calls) v_of_rho : 39.75s CPU 42.62s WALL ( 18 calls) mix_rho : 8.35s CPU 11.27s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.16s WALL ( 35 calls) cegterg : 37.81s CPU 37.99s WALL ( 17 calls) Called by *egterg: cdiaghg : 0.00s CPU 0.00s WALL ( 48 calls) h_psi : 37.77s CPU 37.87s WALL ( 49 calls) g_psi : 0.07s CPU 0.07s WALL ( 31 calls) Called by h_psi: h_psi:calbec : 0.03s CPU 0.04s WALL ( 49 calls) vloc_psi : 9.45s CPU 9.47s WALL ( 49 calls) add_vuspsi : 0.03s CPU 0.03s WALL ( 49 calls) h_psi_meta : 28.17s CPU 28.19s WALL ( 49 calls) General routines calbec : 0.03s CPU 0.04s WALL ( 49 calls) fft : 5.30s CPU 5.31s WALL ( 213 calls) ffts : 0.84s CPU 0.84s WALL ( 34 calls) fftw : 39.38s CPU 39.39s WALL ( 1712 calls) interpolate : 0.04s CPU 0.05s WALL ( 18 calls) Parallel routines PWSCF : 1m38.87s CPU 1m45.22s WALL This run was terminated on: 16:56:30 8Nov2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=