Program PWSCF v.6.5 starts on 12Jan2022 at 15:14:21 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 32 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 32 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Found symmetry operation: I + ( -0.5000 -0.5000 0.0000) This is a supercell, fractional translations are disabled Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 16 16 5 282 282 53 Max 17 17 6 287 287 56 Sum 517 517 177 9093 9093 1743 bravais-lattice index = 1 lattice parameter (alat) = 8.1634 a.u. unit-cell volume = 544.0198 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 12.00 number of Kohn-Sham states= 10 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 100.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= SLA PW PBX PBC ( 1 4 3 4 0 0 0) celldm(1)= 8.163409 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 Li read from file: /public/home/users/hku001a/ruslik642/QE-PSP/Li.pbe-s-kjpaw_psl.1.0.0.UPF MD5 check sum: 3974953fb0fea6c4f83fb01d64ffc134 Pseudo is Projector augmented-wave, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1017 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Li 3.00 6.94000 Li( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Li tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Li tau( 2) = ( 0.5000000 0.5000000 0.0000000 ) 3 Li tau( 3) = ( 0.5000000 0.0000000 0.5000000 ) 4 Li tau( 4) = ( 0.0000000 0.5000000 0.5000000 ) number of k points= 4 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 cart. coord. in units 2pi/alat k( 1) = ( 0.1666667 0.1666667 0.1666667), wk = 0.5925926 k( 2) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.8888889 k( 3) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.4444444 k( 4) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0740741 Dense grid: 9093 G-vectors FFT dimensions: ( 25, 25, 25) Estimated max dynamical RAM per process > 0.71 MB Estimated total dynamical RAM > 22.61 MB Initial potential from superposition of free atoms starting charge 11.98157, renormalised to 12.00000 negative rho (up, down): 2.420E-02 0.000E+00 Starting wfcs are 20 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 2.3 secs Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.57E-04, avg # of iterations = 1.0 negative rho (up, down): 1.191E-02 0.000E+00 total cpu time spent up to now is 2.7 secs total energy = -59.94301911 Ry Harris-Foulkes estimate = -59.98114676 Ry estimated scf accuracy < 0.05508256 Ry iteration # 2 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.59E-04, avg # of iterations = 1.2 negative rho (up, down): 9.120E-03 0.000E+00 total cpu time spent up to now is 2.8 secs total energy = -59.94645248 Ry Harris-Foulkes estimate = -59.94860779 Ry estimated scf accuracy < 0.00382215 Ry iteration # 3 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.19E-05, avg # of iterations = 2.2 negative rho (up, down): 9.120E-03 0.000E+00 total cpu time spent up to now is 2.9 secs total energy = -59.94710598 Ry Harris-Foulkes estimate = -59.94766443 Ry estimated scf accuracy < 0.00099876 Ry iteration # 4 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.32E-06, avg # of iterations = 2.0 negative rho (up, down): 9.061E-03 0.000E+00 total cpu time spent up to now is 2.9 secs total energy = -59.94732249 Ry Harris-Foulkes estimate = -59.94732118 Ry estimated scf accuracy < 0.00000426 Ry iteration # 5 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.55E-08, avg # of iterations = 4.0 negative rho (up, down): 9.062E-03 0.000E+00 total cpu time spent up to now is 3.0 secs total energy = -59.94732304 Ry Harris-Foulkes estimate = -59.94732301 Ry estimated scf accuracy < 0.00000001 Ry iteration # 6 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 2.5 negative rho (up, down): 9.062E-03 0.000E+00 total cpu time spent up to now is 3.0 secs total energy = -59.94732305 Ry Harris-Foulkes estimate = -59.94732305 Ry estimated scf accuracy < 2.5E-10 Ry iteration # 7 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.06E-12, avg # of iterations = 2.0 negative rho (up, down): 9.062E-03 0.000E+00 total cpu time spent up to now is 3.1 secs End of self-consistent calculation k = 0.1667 0.1667 0.1667 ( 1165 PWs) bands (ev): -46.9399 -46.8712 -46.8675 -46.8675 -2.4266 1.3342 1.3710 1.3710 5.5635 5.6492 k = 0.1667 0.1667-0.5000 ( 1146 PWs) bands (ev): -46.8990 -46.8959 -46.8137 -46.8112 -1.1607 -1.1347 2.1078 2.1534 3.8300 3.8424 k = 0.1667-0.5000-0.5000 ( 1136 PWs) bands (ev): -46.8375 -46.8307 -46.8306 -46.8306 0.0070 0.0755 0.0820 0.0820 5.0453 5.0704 k =-0.5000-0.5000-0.5000 ( 1088 PWs) bands (ev): -46.7452 -46.7388 -46.7388 -46.7388 0.3197 0.4201 0.4201 0.4201 3.6288 3.7058 the Fermi energy is 0.4507 ev ! total energy = -59.94732305 Ry Harris-Foulkes estimate = -59.94732305 Ry estimated scf accuracy < 5.3E-12 Ry total all-electron energy = -59.947369 Ry The total energy is the sum of the following terms: one-electron contribution = -41.04414451 Ry hartree contribution = 15.32871848 Ry xc contribution = -14.27630946 Ry ewald contribution = -20.21888585 Ry one-center paw contrib. = 0.26765724 Ry smearing contrib. (-TS) = -0.00435896 Ry convergence has been achieved in 7 iterations Writing output data file /public/home/users/hku001a/ruslik642/qe-6.5/out/pwscf.save/ init_run : 0.37s CPU 0.58s WALL ( 1 calls) electrons : 0.71s CPU 0.94s WALL ( 1 calls) Called by init_run: wfcinit : 0.08s CPU 0.11s WALL ( 1 calls) potinit : 0.09s CPU 0.15s WALL ( 1 calls) hinit0 : 0.13s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 0.38s CPU 0.44s WALL ( 8 calls) sum_band : 0.07s CPU 0.09s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.08s WALL ( 8 calls) newd : 0.02s CPU 0.04s WALL ( 8 calls) PAW_pot : 0.16s CPU 0.22s WALL ( 8 calls) mix_rho : 0.05s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 68 calls) cegterg : 0.31s CPU 0.37s WALL ( 32 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 32 calls) addusdens : 0.00s CPU 0.00s WALL ( 8 calls) Called by *egterg: h_psi : 0.22s CPU 0.26s WALL ( 105 calls) s_psi : 0.00s CPU 0.00s WALL ( 105 calls) g_psi : 0.00s CPU 0.00s WALL ( 69 calls) cdiaghg : 0.02s CPU 0.03s WALL ( 97 calls) Called by h_psi: h_psi:calbec : 0.04s CPU 0.05s WALL ( 105 calls) vloc_psi : 0.18s CPU 0.21s WALL ( 105 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 105 calls) General routines calbec : 0.05s CPU 0.06s WALL ( 137 calls) fft : 0.14s CPU 0.21s WALL ( 88 calls) ffts : 0.00s CPU 0.00s WALL ( 8 calls) fftw : 0.20s CPU 0.23s WALL ( 1996 calls) Parallel routines fft_scatt_xy : 0.00s CPU 0.01s WALL ( 2092 calls) fft_scatt_yz : 0.32s CPU 0.37s WALL ( 2092 calls) PWSCF : 1.44s CPU 3.69s WALL This run was terminated on: 15:14:25 12Jan2022 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=