Program PWSCF v.6.5 starts on 20May2020 at 22:18:27 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 6 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 6 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 N.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 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 159 63 19 39249 9905 1655 Max 160 64 21 39302 9944 1675 Sum 955 379 121 235573 59507 9979 bravais-lattice index = 4 lattice parameter (alat) = 4.8178 a.u. unit-cell volume = 948.6031 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 600.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation= SLA PW PBX PBC ( 1 4 3 4 0 0 0) celldm(1)= 4.817781 celldm(2)= 0.000000 celldm(3)= 9.795186 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) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 9.795186 ) 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 0.102091 ) PseudoPot. # 1 for N read from file: /mnt/d/quantumespresso/qe-6.5-r/pseudo/N.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 14c48229446f9f2d411169a3abcbc3fa Pseudo is Projector augmented-wave + core cor, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1085 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 B read from file: /mnt/d/quantumespresso/qe-6.5-r/pseudo/B.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 8c825a5969375aca5c2c6ad5945b3059 Pseudo is Projector augmented-wave + core cor, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1059 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 C read from file: /mnt/d/quantumespresso/qe-6.5-r/pseudo/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 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 N 5.00 14.00674 N ( 1.00) B 3.00 10.81100 B ( 1.00) C 4.00 12.01070 C ( 1.00) 2 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 N tau( 1) = ( -0.5000004 0.8660265 0.6069207 ) 2 N tau( 2) = ( -0.0000051 0.5773536 1.4375538 ) 3 N tau( 3) = ( 0.5000055 0.2886729 2.2681874 ) 4 B tau( 4) = ( 0.0000000 0.0000000 2.4759506 ) 5 B tau( 5) = ( 0.5000055 0.2886729 1.6452123 ) 6 B tau( 6) = ( -0.0000051 0.5773536 0.8145788 ) 7 N tau( 7) = ( -0.4999992 0.8660254 3.0776698 ) 8 N tau( 8) = ( 0.0000000 0.5773505 3.8955783 ) 9 N tau( 9) = ( 0.5000000 0.2886760 4.7133609 ) 10 B tau( 10) = ( 1.0000004 0.0000004 4.9292470 ) 11 B tau( 11) = ( 0.5000004 0.2886756 4.1135217 ) 12 B tau( 12) = ( 0.0000012 0.5773501 3.2959933 ) 13 C tau( 13) = ( 0.9999996 0.0000008 7.3783111 ) 14 C tau( 14) = ( 0.5000004 0.2886756 6.5713390 ) 15 C tau( 15) = ( 0.0000008 0.5773505 5.7638327 ) 16 C tau( 16) = ( -0.5000000 0.8660261 5.5669020 ) 17 C tau( 17) = ( 0.4999992 0.2886764 7.1780883 ) 18 C tau( 18) = ( 0.0000000 0.5773509 6.3723161 ) 19 C tau( 19) = ( 0.5000004 0.8660265 9.7647404 ) 20 C tau( 20) = ( 0.5000055 0.2886729 8.9740859 ) 21 C tau( 21) = ( -0.0000055 0.5773536 8.1834314 ) 22 C tau( 22) = ( 0.5000004 0.8660265 7.9857413 ) 23 C tau( 23) = ( 0.5000055 0.2886729 9.5671554 ) 24 C tau( 24) = ( -0.0000055 0.5773536 8.7763962 ) number of k points= 7 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 2) = ( 0.0000000 0.2886751 0.0000000), wk = 0.5000000 k( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.2500000 k( 4) = ( 0.2500000 0.4330127 0.0000000), wk = 0.2500000 k( 5) = ( -0.2500000 0.1443376 0.0000000), wk = 0.2500000 k( 6) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.1250000 k( 7) = ( -0.2500000 0.4330127 0.0000000), wk = 0.5000000 Dense grid: 235573 G-vectors FFT dimensions: ( 40, 40, 375) Smooth grid: 59507 G-vectors FFT dimensions: ( 24, 24, 240) Estimated max dynamical RAM per process > 70.55 MB Estimated total dynamical RAM > 423.32 MB Check: negative core charge= -0.000001 Initial potential from superposition of free atoms starting charge 95.99776, renormalised to 96.00000 Starting wfcs are 96 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 2.6 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 4.4 secs total energy = -459.69160903 Ry Harris-Foulkes estimate = -460.87058099 Ry estimated scf accuracy < 2.36409143 Ry iteration # 2 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.46E-03, avg # of iterations = 8.9 total cpu time spent up to now is 7.0 secs total energy = -448.55744203 Ry Harris-Foulkes estimate = -464.40379094 Ry estimated scf accuracy < 607.62064407 Ry iteration # 3 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.46E-03, avg # of iterations = 6.7 total cpu time spent up to now is 9.5 secs total energy = -460.21320144 Ry Harris-Foulkes estimate = -460.32711195 Ry estimated scf accuracy < 0.87262740 Ry iteration # 4 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 9.09E-04, avg # of iterations = 2.0 total cpu time spent up to now is 11.0 secs total energy = -460.22508484 Ry Harris-Foulkes estimate = -460.25210287 Ry estimated scf accuracy < 0.57943951 Ry iteration # 5 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 6.04E-04, avg # of iterations = 2.0 total cpu time spent up to now is 12.4 secs total energy = -460.22690529 Ry Harris-Foulkes estimate = -460.24313848 Ry estimated scf accuracy < 0.49775735 Ry iteration # 6 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 5.18E-04, avg # of iterations = 1.0 total cpu time spent up to now is 13.8 secs total energy = -460.22053749 Ry Harris-Foulkes estimate = -460.23098494 Ry estimated scf accuracy < 0.44699077 Ry iteration # 7 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 4.66E-04, avg # of iterations = 1.0 total cpu time spent up to now is 15.2 secs total energy = -460.20967865 Ry Harris-Foulkes estimate = -460.22185469 Ry estimated scf accuracy < 0.39445847 Ry iteration # 8 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 4.11E-04, avg # of iterations = 1.0 total cpu time spent up to now is 16.5 secs total energy = -460.20379123 Ry Harris-Foulkes estimate = -460.21040916 Ry estimated scf accuracy < 0.34504945 Ry iteration # 9 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 3.59E-04, avg # of iterations = 1.0 total cpu time spent up to now is 17.9 secs total energy = -460.20011788 Ry Harris-Foulkes estimate = -460.20420086 Ry estimated scf accuracy < 0.31174203 Ry iteration # 10 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 3.25E-04, avg # of iterations = 1.0 total cpu time spent up to now is 19.3 secs total energy = -460.19421791 Ry Harris-Foulkes estimate = -460.20033465 Ry estimated scf accuracy < 0.29043087 Ry iteration # 11 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 3.03E-04, avg # of iterations = 1.0 total cpu time spent up to now is 20.6 secs total energy = -460.10253024 Ry Harris-Foulkes estimate = -460.19450316 Ry estimated scf accuracy < 0.25942198 Ry iteration # 12 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.70E-04, avg # of iterations = 3.4 total cpu time spent up to now is 22.3 secs total energy = -460.14333321 Ry Harris-Foulkes estimate = -460.15376157 Ry estimated scf accuracy < 0.08103858 Ry iteration # 13 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 8.44E-05, avg # of iterations = 2.4 total cpu time spent up to now is 24.1 secs total energy = -460.14712613 Ry Harris-Foulkes estimate = -460.14727016 Ry estimated scf accuracy < 0.00119013 Ry iteration # 14 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 4.6 total cpu time spent up to now is 26.6 secs total energy = -460.14702369 Ry Harris-Foulkes estimate = -460.14808794 Ry estimated scf accuracy < 0.00734673 Ry iteration # 15 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 3.9 total cpu time spent up to now is 28.7 secs total energy = -460.14746850 Ry Harris-Foulkes estimate = -460.14747346 Ry estimated scf accuracy < 0.00022422 Ry iteration # 16 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 3.1 total cpu time spent up to now is 30.6 secs total energy = -460.14739056 Ry Harris-Foulkes estimate = -460.14748954 Ry estimated scf accuracy < 0.00095278 Ry iteration # 17 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 3.3 total cpu time spent up to now is 32.6 secs total energy = -460.14745369 Ry Harris-Foulkes estimate = -460.14748598 Ry estimated scf accuracy < 0.00051517 Ry iteration # 18 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 2.1 total cpu time spent up to now is 34.4 secs total energy = -460.14746448 Ry Harris-Foulkes estimate = -460.14746600 Ry estimated scf accuracy < 0.00002419 Ry iteration # 19 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.52E-08, avg # of iterations = 2.6 total cpu time spent up to now is 36.2 secs total energy = -460.14746571 Ry Harris-Foulkes estimate = -460.14746572 Ry estimated scf accuracy < 0.00000008 Ry iteration # 20 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 8.29E-11, avg # of iterations = 6.9 total cpu time spent up to now is 39.3 secs total energy = -460.14746590 Ry Harris-Foulkes estimate = -460.14746591 Ry estimated scf accuracy < 0.00000024 Ry iteration # 21 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 8.29E-11, avg # of iterations = 3.4 total cpu time spent up to now is 41.3 secs total energy = -460.14746585 Ry Harris-Foulkes estimate = -460.14746591 Ry estimated scf accuracy < 0.00000076 Ry iteration # 22 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 8.29E-11, avg # of iterations = 3.7 total cpu time spent up to now is 43.3 secs total energy = -460.14746588 Ry Harris-Foulkes estimate = -460.14746589 Ry estimated scf accuracy < 0.00000001 Ry iteration # 23 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.29E-11, avg # of iterations = 3.9 total cpu time spent up to now is 45.3 secs total energy = -460.14746588 Ry Harris-Foulkes estimate = -460.14746589 Ry estimated scf accuracy < 0.00000006 Ry iteration # 24 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.29E-11, avg # of iterations = 3.1 total cpu time spent up to now is 47.3 secs total energy = -460.14746588 Ry Harris-Foulkes estimate = -460.14746588 Ry estimated scf accuracy < 2.1E-09 Ry iteration # 25 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 2.15E-12, avg # of iterations = 3.1 total cpu time spent up to now is 49.1 secs total energy = -460.14746588 Ry Harris-Foulkes estimate = -460.14746588 Ry estimated scf accuracy < 3.7E-10 Ry iteration # 26 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 3.86E-13, avg # of iterations = 2.3 total cpu time spent up to now is 50.9 secs total energy = -460.14746588 Ry Harris-Foulkes estimate = -460.14746588 Ry estimated scf accuracy < 1.1E-10 Ry iteration # 27 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.18E-13, avg # of iterations = 3.6 total cpu time spent up to now is 52.9 secs total energy = -460.14746588 Ry Harris-Foulkes estimate = -460.14746588 Ry estimated scf accuracy < 2.6E-12 Ry iteration # 28 ecut= 60.00 Ry beta= 0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 54.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7347 PWs) bands (ev): -11.5821 -10.2482 -9.2762 -8.3816 -7.6945 -6.9686 -6.4198 -5.7242 -5.2458 -4.3936 -3.6497 -2.2438 -1.1489 0.7756 1.9231 3.4959 3.8144 5.9910 6.1632 6.6173 6.6175 7.6997 7.6998 8.2893 8.5495 8.5499 8.8845 8.9535 8.9535 10.0333 10.0335 10.1800 10.1801 10.6267 11.3105 11.3105 11.4744 11.4744 11.7563 12.3705 12.3705 12.8142 12.8142 13.5537 13.5537 14.5212 14.5213 14.7033 k = 0.0000 0.2887 0.0000 ( 7444 PWs) bands (ev): -10.2225 -8.8491 -7.9580 -7.0046 -6.4285 -5.5794 -5.1852 -4.3347 -4.0438 -3.0453 -2.4834 -0.9545 -0.0438 1.5540 2.0659 2.7316 3.2076 3.9726 4.2358 4.5037 4.8356 4.9837 5.4697 5.8417 5.9280 6.1553 6.6733 6.8516 6.9147 7.2899 7.3727 7.9398 8.1138 8.2882 8.4105 8.5854 9.0715 9.4235 9.6901 9.8653 9.9666 10.6164 10.9263 11.1097 11.2206 12.2034 13.0378 13.7781 k = 0.0000-0.5774 0.0000 ( 7464 PWs) bands (ev): -7.6525 -5.9438 -5.4445 -4.4534 -4.3351 -3.2671 -3.1464 -2.8124 -2.2454 -1.8310 -1.2155 -1.1286 -0.8518 -0.1326 0.0598 0.6916 1.0948 1.7028 1.7544 2.7931 2.9084 3.2911 3.5792 3.6103 4.0671 4.1701 4.7351 4.9774 5.2531 5.6985 5.7098 6.2603 6.4395 6.9905 7.1801 7.4766 7.5004 8.0913 8.4512 8.6421 8.7837 9.4426 9.7463 10.0011 10.1480 11.1158 11.9465 12.5795 k = 0.2500 0.4330 0.0000 ( 7464 PWs) bands (ev): -7.9404 -6.2837 -5.8502 -4.5706 -4.3844 -3.3361 -2.9793 -2.2885 -1.8821 -1.3695 -1.0848 -0.5983 -0.1434 0.5603 1.0758 1.2098 1.8328 1.9229 2.2617 2.5691 2.7827 3.2945 3.6639 3.7618 3.9256 4.0729 4.5173 4.6957 5.0603 5.1744 5.3556 5.6856 5.8005 6.1214 6.3007 6.5371 6.9965 7.1973 7.4231 7.5550 8.2998 8.3657 8.5803 8.8730 9.6210 10.2503 10.3254 12.4773 k =-0.2500 0.1443 0.0000 ( 7444 PWs) bands (ev): -10.2225 -8.8491 -7.9580 -7.0046 -6.4285 -5.5794 -5.1852 -4.3347 -4.0438 -3.0453 -2.4834 -0.9545 -0.0438 1.5540 2.0659 2.7316 3.2076 3.9726 4.2358 4.5037 4.8357 4.9837 5.4697 5.8417 5.9279 6.1553 6.6732 6.8516 6.9146 7.2899 7.3727 7.9398 8.1138 8.2882 8.4105 8.5854 9.0715 9.4235 9.6901 9.8654 9.9666 10.6165 10.9263 11.1097 11.2205 12.2034 13.0378 13.7781 k = 0.5000-0.2887 0.0000 ( 7464 PWs) bands (ev): -7.6524 -5.9438 -5.4446 -4.4533 -4.3350 -3.2671 -3.1464 -2.8124 -2.2454 -1.8309 -1.2153 -1.1286 -0.8518 -0.1326 0.0597 0.6916 1.0949 1.7028 1.7544 2.7931 2.9085 3.2911 3.5792 3.6103 4.0671 4.1701 4.7351 4.9775 5.2530 5.6985 5.7097 6.2603 6.4396 6.9905 7.1801 7.4766 7.5004 8.0913 8.4512 8.6421 8.7837 9.4426 9.7463 10.0011 10.1480 11.1158 11.9465 12.5795 k =-0.2500 0.4330 0.0000 ( 7464 PWs) bands (ev): -7.9404 -6.2837 -5.8502 -4.5706 -4.3844 -3.3361 -2.9793 -2.2885 -1.8821 -1.3695 -1.0848 -0.5983 -0.1433 0.5603 1.0759 1.2098 1.8328 1.9229 2.2617 2.5691 2.7826 3.2946 3.6639 3.7617 3.9256 4.0729 4.5172 4.6957 5.0604 5.1744 5.3556 5.6857 5.8005 6.1214 6.3007 6.5371 6.9965 7.1973 7.4231 7.5550 8.2998 8.3657 8.5803 8.8730 9.6210 10.2503 10.3254 12.4773 highest occupied level (ev): 14.7033 ! total energy = -460.14746588 Ry Harris-Foulkes estimate = -460.14746588 Ry estimated scf accuracy < 6.1E-13 Ry total all-electron energy = -1870.545513 Ry The total energy is the sum of the following terms: one-electron contribution = 75.43110921 Ry hartree contribution = 35.18469448 Ry xc contribution = -109.41522450 Ry ewald contribution = -308.35151562 Ry one-center paw contrib. = -152.99652946 Ry convergence has been achieved in 28 iterations Writing output data file /mnt/d/quantumespresso/qe-6.5-r/cal/cBN_diamond/2Lsuperlattice/tempdir/2Lsuperlattice.save/ init_run : 1.52s CPU 1.71s WALL ( 1 calls) electrons : 47.83s CPU 51.95s WALL ( 1 calls) Called by init_run: wfcinit : 0.70s CPU 0.74s WALL ( 1 calls) potinit : 0.33s CPU 0.36s WALL ( 1 calls) hinit0 : 0.41s CPU 0.42s WALL ( 1 calls) Called by electrons: c_bands : 31.20s CPU 34.54s WALL ( 28 calls) sum_band : 8.22s CPU 8.80s WALL ( 28 calls) v_of_rho : 2.38s CPU 2.42s WALL ( 29 calls) newd : 2.09s CPU 2.24s WALL ( 29 calls) PAW_pot : 3.55s CPU 3.54s WALL ( 29 calls) mix_rho : 0.38s CPU 0.45s WALL ( 28 calls) Called by c_bands: init_us_2 : 0.67s CPU 0.69s WALL ( 399 calls) cegterg : 29.41s CPU 32.56s WALL ( 196 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.01s WALL ( 196 calls) addusdens : 2.38s CPU 2.47s WALL ( 28 calls) Called by *egterg: h_psi : 20.69s CPU 23.86s WALL ( 791 calls) s_psi : 1.61s CPU 1.64s WALL ( 791 calls) g_psi : 0.05s CPU 0.05s WALL ( 588 calls) cdiaghg : 2.97s CPU 2.96s WALL ( 784 calls) Called by h_psi: h_psi:calbec : 2.31s CPU 2.25s WALL ( 791 calls) vloc_psi : 16.78s CPU 19.83s WALL ( 791 calls) add_vuspsi : 1.50s CPU 1.65s WALL ( 791 calls) General routines calbec : 3.20s CPU 3.07s WALL ( 987 calls) fft : 1.61s CPU 1.72s WALL ( 375 calls) ffts : 0.08s CPU 0.04s WALL ( 57 calls) fftw : 19.03s CPU 22.55s WALL ( 56220 calls) interpolate : 0.11s CPU 0.17s WALL ( 29 calls) Parallel routines fft_scatt_xy : 2.09s CPU 1.98s WALL ( 56652 calls) fft_scatt_yz : 10.44s CPU 13.72s WALL ( 56652 calls) PWSCF : 50.28s CPU 54.73s WALL This run was terminated on: 22:19:22 20May2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=