Program PWSCF v.6.6 starts on 8Mar2025 at 21:11:27 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 64 processors MPI processes distributed on 8 nodes R & G space division: proc/nbgrp/npool/nimage = 64 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 file Ti_PSEUDO: wavefunction(s) 3S 3D renormalized file Mg_PSEUDO: wavefunction(s) 2P renormalized 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 139 69 22 3807 1346 240 Max 140 70 23 3808 1348 241 Sum 8909 4445 1413 243675 86181 15409 bravais-lattice index = 0 lattice parameter (alat) = 18.0383 a.u. unit-cell volume = 891.6658 (a.u.)^3 number of atoms/cell = 40 number of atomic types = 3 number of electrons = 98.00 number of Kohn-Sham states= 59 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 640.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 18.038275 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) = ( 0.831273 0.538687 0.000000 ) a(3) = ( 0.917702 0.269633 0.282021 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.543147 -1.778662 ) b(2) = ( 0.000000 1.856366 -1.774827 ) b(3) = ( 0.000000 0.000000 3.545842 ) PseudoPot. # 1 for Ti read from file: ./Ti_PSEUDO MD5 check sum: e281089c08e14b8efcf92e44a67ada65 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.6.2.2 Using radial grid of 1177 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 PseudoPot. # 2 for H read from file: ./H_PSEUDO MD5 check sum: 3f4114867bd07edc7f1424d066fc1888 Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.6.3MaX Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mg read from file: ./Mg_PSEUDO MD5 check sum: 9996ca2d31208a261ae42168ce6c5fae Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.6.3 Using radial grid of 1129 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 Ti 12.00 47.86700 Ti( 1.00) H 1.00 1.00750 H ( 1.00) Mg 10.00 24.30500 Mg( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Ti tau( 1) = ( 1.4215263 0.6340606 0.1641306 ) 2 Ti tau( 2) = ( 0.3302353 0.1551358 0.0295244 ) 3 Mg tau( 3) = ( 1.2479499 0.4294289 0.0310183 ) 4 Mg tau( 4) = ( 1.5030870 0.3631979 0.1690115 ) 5 Mg tau( 5) = ( 0.7525294 0.2893106 0.0287664 ) 6 Mg tau( 6) = ( 1.6789388 0.5623657 0.0335348 ) 7 H tau( 7) = ( 1.0797626 0.5375962 0.0455161 ) 8 H tau( 8) = ( 0.9009264 0.3282352 0.1348140 ) 9 H tau( 9) = ( 2.0479045 0.6674566 0.1636714 ) 10 H tau( 10) = ( 1.0446747 0.0771314 0.0272945 ) 11 H tau( 11) = ( 1.4568478 0.5123670 0.0388244 ) 12 H tau( 12) = ( 0.9142152 0.1858760 0.0277424 ) 13 H tau( 13) = ( 1.1642204 0.5693984 0.1495772 ) 14 H tau( 14) = ( 1.8290322 0.5424278 0.2165322 ) 15 H tau( 15) = ( 1.0567040 0.2314776 0.1744734 ) 16 H tau( 16) = ( 1.7067139 0.4248317 0.1594341 ) 17 H tau( 17) = ( 1.0095621 0.2144756 0.1104954 ) 18 H tau( 18) = ( 1.5648485 0.5361205 0.1700812 ) 19 H tau( 19) = ( 1.8073878 0.6159901 0.1851262 ) 20 H tau( 20) = ( 0.8761475 0.3999990 0.1106093 ) 21 H tau( 21) = ( 1.3963881 0.3260261 0.0266374 ) 22 H tau( 22) = ( 2.0117544 0.4676163 0.1958545 ) 23 H tau( 23) = ( 1.2832288 0.3041067 0.1910238 ) 24 H tau( 24) = ( 0.5615816 0.2161064 0.0446238 ) 25 H tau( 25) = ( 1.0573028 0.3691321 0.0646058 ) 26 H tau( 26) = ( 1.1847151 0.2595276 0.0181855 ) 27 H tau( 27) = ( 1.3527489 0.4691853 0.1738803 ) 28 H tau( 28) = ( 0.6983405 0.1231566 0.0328915 ) 29 H tau( 29) = ( 1.9517400 0.6617710 0.2730779 ) 30 H tau( 30) = ( 1.9660905 0.5261259 0.1723701 ) 31 H tau( 31) = ( 1.1363630 0.3994477 0.1759551 ) 32 H tau( 32) = ( 1.5996634 0.3931594 0.0239853 ) 33 H tau( 33) = ( 1.1117613 0.3238004 0.2777172 ) 34 H tau( 34) = ( 1.6138619 0.6981347 0.1824173 ) 35 H tau( 35) = ( 1.6563477 0.2573333 0.1758045 ) 36 H tau( 36) = ( 1.4380985 0.1917410 0.1704416 ) 37 H tau( 37) = ( 0.4788819 0.0608354 0.0334386 ) 38 H tau( 38) = ( 0.8738005 0.5361879 0.0104342 ) 39 H tau( 39) = ( 1.1737952 0.2015586 0.0954902 ) 40 H tau( 40) = ( 1.7008253 0.7198408 0.2129074 ) number of k points= 504 Methfessel-Paxton smearing, width (Ry)= 0.0200 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 243675 G-vectors FFT dimensions: ( 150, 144, 150) Smooth grid: 86181 G-vectors FFT dimensions: ( 108, 108, 108) Estimated max dynamical RAM per process > 101.84 MB Estimated total dynamical RAM > 6.37 GB Check: negative core charge= -0.000004 Initial potential from superposition of free atoms starting charge 97.99302, renormalised to 98.00000 Starting wfcs are 74 randomized atomic wfcs total cpu time spent up to now is 818.6 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 2916.7 secs total energy = -783.46545464 Ry estimated scf accuracy < 1.83030434 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.87E-03, avg # of iterations = 5.1 total cpu time spent up to now is 5320.0 secs total energy = -781.42078587 Ry estimated scf accuracy < 15.53102224 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.87E-03, avg # of iterations = 6.0 total cpu time spent up to now is 7766.3 secs total energy = -783.83644642 Ry estimated scf accuracy < 1.75402291 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.79E-03, avg # of iterations = 2.0 total cpu time spent up to now is 9475.5 secs total energy = -783.99056032 Ry estimated scf accuracy < 0.34300432 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.50E-04, avg # of iterations = 2.2 total cpu time spent up to now is 11297.3 secs total energy = -784.01887787 Ry estimated scf accuracy < 0.03534284 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.61E-05, avg # of iterations = 8.0 total cpu time spent up to now is 13429.8 secs total energy = -784.02030487 Ry estimated scf accuracy < 0.01505078 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.54E-05, avg # of iterations = 5.9 total cpu time spent up to now is 15404.9 secs total energy = -784.02178135 Ry estimated scf accuracy < 0.00503243 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.14E-06, avg # of iterations = 4.4 total cpu time spent up to now is 17289.6 secs total energy = -784.02223434 Ry estimated scf accuracy < 0.00111054 Ry iteration # 9 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 3.7 total cpu time spent up to now is 19206.1 secs total energy = -784.02244444 Ry estimated scf accuracy < 0.00004022 Ry iteration # 10 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.10E-08, avg # of iterations = 4.0 total cpu time spent up to now is 21249.2 secs total energy = -784.02245516 Ry estimated scf accuracy < 0.00000923 Ry iteration # 11 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.42E-09, avg # of iterations = 2.0 total cpu time spent up to now is 23039.9 secs total energy = -784.02245652 Ry estimated scf accuracy < 0.00000031 Ry iteration # 12 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.12E-10, avg # of iterations = 4.2 total cpu time spent up to now is 25375.0 secs total energy = -784.02245669 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.29E-11, avg # of iterations = 2.2 total cpu time spent up to now is 27225.7 secs total energy = -784.02245669 Ry estimated scf accuracy < 1.8E-09 Ry iteration # 14 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.82E-12, avg # of iterations = 3.1 total cpu time spent up to now is 29210.3 secs total energy = -784.02245669 Ry estimated scf accuracy < 2.6E-10 Ry iteration # 15 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.66E-13, avg # of iterations = 3.8 total cpu time spent up to now is 31268.7 secs total energy = -784.02245669 Ry estimated scf accuracy < 2.2E-10 Ry iteration # 16 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.21E-13, avg # of iterations = 2.2 total cpu time spent up to now is 33032.1 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 12.0232 ev ! total energy = -784.02245669 Ry estimated scf accuracy < 4.9E-11 Ry smearing contrib. (-TS) = 0.00020942 Ry internal energy E=F+TS = -784.02266611 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = -530.97063607 Ry hartree contribution = 294.38977930 Ry xc contribution = -136.33863841 Ry ewald contribution = -411.10317093 Ry convergence has been achieved in 16 iterations Writing output data file out_qa/qa.save/ init_run : 708.18s CPU 813.91s WALL ( 1 calls) electrons : 27842.66s CPU 32213.71s WALL ( 1 calls) Called by init_run: wfcinit : 707.43s CPU 813.12s WALL ( 1 calls) potinit : 0.27s CPU 0.29s WALL ( 1 calls) hinit0 : 0.21s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 23180.56s CPU 26970.17s WALL ( 16 calls) sum_band : 4657.54s CPU 5238.51s WALL ( 16 calls) v_of_rho : 1.97s CPU 2.22s WALL ( 17 calls) newd : 0.75s CPU 0.78s WALL ( 17 calls) mix_rho : 0.10s CPU 0.15s WALL ( 16 calls) Called by c_bands: init_us_2 : 5.04s CPU 10.27s WALL ( 16632 calls) cegterg : 23165.72s CPU 26944.68s WALL ( 8064 calls) Called by *egterg: cdiaghg : 369.05s CPU 385.75s WALL ( 39446 calls) h_psi : 23309.77s CPU 26969.65s WALL ( 39950 calls) s_psi : 12.43s CPU 23.49s WALL ( 39950 calls) g_psi : 2.26s CPU 9.85s WALL ( 31382 calls) Called by h_psi: h_psi:calbec : 145.94s CPU 184.48s WALL ( 39950 calls) vloc_psi : 23131.34s CPU 26654.11s WALL ( 39950 calls) add_vuspsi : 13.05s CPU 26.85s WALL ( 39950 calls) General routines calbec : 177.51s CPU 196.80s WALL ( 48014 calls) fft : 0.64s CPU 0.94s WALL ( 219 calls) ffts : 0.16s CPU 0.21s WALL ( 33 calls) fftw : 27574.07s CPU 30987.77s WALL ( 2980200 calls) interpolate : 0.16s CPU 0.23s WALL ( 17 calls) Parallel routines fft_scatt_xy : 168.35s CPU 773.85s WALL ( 2980452 calls) fft_scatt_yz : 26742.92s CPU 27496.91s WALL ( 2980452 calls) PWSCF : 7h56m CPU 9h11m WALL This run was terminated on: 6:23: 3 9Mar2025 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=