Setting MPI to OpenMPI-2.1.4 Program PWSCF v.6.5 starts on 11May2020 at 9:42:36 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 K-points division: npool = 6 Fft bands division: nmany = 1 Reading input from ./scf.in Warning: card &IONS ignored Warning: card / ignored Warning: card &CELL ignored Warning: card PRESS = 2000, ignored Warning: card / ignored 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 Message from routine setup: using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead Message from routine divide_et_impera: suboptimal parallelization: some nodes have no k-points G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2449 973 277 91047 22983 3431 bravais-lattice index = 0 lattice parameter (alat) = 10.1191 a.u. unit-cell volume = 1036.1589 (a.u.)^3 number of atoms/cell = 54 number of atomic types = 2 number of electrons = 126.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-06 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)= 10.119105 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 Ca read from file: /u/fs1/mjh261/pseudopotentials/gbrv/Ca.UPF MD5 check sum: 403a4c14b9e4d4dfdc3024c9a3812218 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 845 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 8 coefficients, rinner = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 2 for H read from file: /u/fs1/mjh261/pseudopotentials/gbrv/H.UPF MD5 check sum: 761ae9a214b05c3daf00ab9f6b793d6f Pseudo is Ultrasoft, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 615 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 8 coefficients, rinner = 0.700 atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) H 1.00 1.00700 H ( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Ca tau( 1) = ( 0.2500000 0.5000000 0.0000000 ) 2 Ca tau( 2) = ( 0.7500000 0.5000000 0.0000000 ) 3 Ca tau( 3) = ( 0.5000000 0.0000000 0.2500000 ) 4 Ca tau( 4) = ( 0.5000000 0.0000000 0.7500000 ) 5 Ca tau( 5) = ( 0.0000000 0.2500000 0.5000000 ) 6 Ca tau( 6) = ( 0.0000000 0.7500000 0.5000000 ) 7 Ca tau( 7) = ( 0.0000000 0.0000000 0.0000000 ) 8 Ca tau( 8) = ( 0.5000000 0.5000000 0.5000000 ) 9 H tau( 9) = ( 0.3067242 0.8483109 0.0000000 ) 10 H tau( 10) = ( 0.0000000 0.3067242 0.8483109 ) 11 H tau( 11) = ( 0.0000000 0.3067242 0.1516891 ) 12 H tau( 12) = ( 0.3067242 0.1516891 0.0000000 ) 13 H tau( 13) = ( 0.8483109 0.0000000 0.3067242 ) 14 H tau( 14) = ( 0.1516891 0.0000000 0.6932758 ) 15 H tau( 15) = ( 0.0000000 0.6932758 0.8483109 ) 16 H tau( 16) = ( 0.1516891 0.0000000 0.3067242 ) 17 H tau( 17) = ( 0.6932758 0.8483109 0.0000000 ) 18 H tau( 18) = ( 0.6932758 0.1516891 0.0000000 ) 19 H tau( 19) = ( 0.8483109 0.0000000 0.6932758 ) 20 H tau( 20) = ( 0.0000000 0.6932758 0.1516891 ) 21 H tau( 21) = ( 0.5000000 0.6516891 0.1932758 ) 22 H tau( 22) = ( 0.5000000 0.3483109 0.8067242 ) 23 H tau( 23) = ( 0.5000000 0.6516891 0.8067242 ) 24 H tau( 24) = ( 0.8067242 0.5000000 0.3483109 ) 25 H tau( 25) = ( 0.8067242 0.5000000 0.6516891 ) 26 H tau( 26) = ( 0.5000000 0.3483109 0.1932758 ) 27 H tau( 27) = ( 0.1932758 0.5000000 0.6516891 ) 28 H tau( 28) = ( 0.1932758 0.5000000 0.3483109 ) 29 H tau( 29) = ( 0.6516891 0.1932758 0.5000000 ) 30 H tau( 30) = ( 0.3483109 0.8067242 0.5000000 ) 31 H tau( 31) = ( 0.3483109 0.1932758 0.5000000 ) 32 H tau( 32) = ( 0.6516891 0.8067242 0.5000000 ) 33 H tau( 33) = ( 0.1972580 0.1972580 0.8027420 ) 34 H tau( 34) = ( 0.8027420 0.1972580 0.8027420 ) 35 H tau( 35) = ( 0.8027420 0.1972580 0.1972580 ) 36 H tau( 36) = ( 0.1972580 0.8027420 0.1972580 ) 37 H tau( 37) = ( 0.8027420 0.8027420 0.1972580 ) 38 H tau( 38) = ( 0.1972580 0.8027420 0.8027420 ) 39 H tau( 39) = ( 0.8027420 0.8027420 0.8027420 ) 40 H tau( 40) = ( 0.1972580 0.1972580 0.1972580 ) 41 H tau( 41) = ( 0.6972580 0.6972580 0.6972580 ) 42 H tau( 42) = ( 0.3027420 0.6972580 0.3027420 ) 43 H tau( 43) = ( 0.3027420 0.3027420 0.6972580 ) 44 H tau( 44) = ( 0.6972580 0.3027420 0.3027420 ) 45 H tau( 45) = ( 0.3027420 0.6972580 0.6972580 ) 46 H tau( 46) = ( 0.3027420 0.3027420 0.3027420 ) 47 H tau( 47) = ( 0.6972580 0.3027420 0.6972580 ) 48 H tau( 48) = ( 0.6972580 0.6972580 0.3027420 ) 49 H tau( 49) = ( 0.0000000 0.5000000 0.7500000 ) 50 H tau( 50) = ( 0.7500000 0.0000000 0.5000000 ) 51 H tau( 51) = ( 0.2500000 0.0000000 0.5000000 ) 52 H tau( 52) = ( 0.0000000 0.5000000 0.2500000 ) 53 H tau( 53) = ( 0.5000000 0.7500000 0.0000000 ) 54 H tau( 54) = ( 0.5000000 0.2500000 0.0000000 ) number of k points= 4 Gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.4444444 k( 3) = ( 0.0000000 0.3333333 0.3333333), wk = 0.8888889 k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.5925926 Dense grid: 91047 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 22983 G-vectors FFT dimensions: ( 36, 36, 36) Estimated max dynamical RAM per process > 126.29 MB Estimated total dynamical RAM > 757.75 MB Check: negative core charge= -0.000003 Initial potential from superposition of free atoms starting charge 125.95592, renormalised to 126.00000 Starting wfcs are 126 randomized atomic wfcs total cpu time spent up to now is 0.7 secs Self-consistent Calculation iteration # 1 ecut= 30.00 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 = 8.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 2.2 secs total energy = -647.46999465 Ry estimated scf accuracy < 1.02426232 Ry iteration # 2 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.13E-04, avg # of iterations = 4.5 total cpu time spent up to now is 3.2 secs total energy = -647.61973261 Ry estimated scf accuracy < 0.10434592 Ry iteration # 3 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.28E-05, avg # of iterations = 4.2 total cpu time spent up to now is 4.4 secs total energy = -647.64667322 Ry estimated scf accuracy < 0.01130875 Ry iteration # 4 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.98E-06, avg # of iterations = 5.2 total cpu time spent up to now is 5.4 secs total energy = -647.64851856 Ry estimated scf accuracy < 0.00162254 Ry iteration # 5 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 3.0 total cpu time spent up to now is 6.3 secs total energy = -647.64890093 Ry estimated scf accuracy < 0.00002368 Ry iteration # 6 ecut= 30.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 3.0 total cpu time spent up to now is 7.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -23.2918 -22.8462 -22.8462 -22.4759 -22.4759 -22.4759 -21.9339 -21.8219 -6.8705 -6.8705 -6.8705 -6.4003 -6.4003 -5.5983 -5.0483 -5.0483 -5.0483 -4.8986 -4.8986 -4.8986 -4.1581 -4.1581 -4.1581 -3.4767 -3.4767 -3.4767 -3.4417 -3.4417 -3.4417 -2.9889 -2.9889 -2.9889 0.4250 6.0242 6.0242 6.0242 6.2315 6.2315 6.2546 6.2546 6.2546 6.5225 6.8182 6.8182 6.8182 7.0426 9.4995 9.4995 9.4995 10.8389 11.2128 11.2128 11.3390 11.3390 11.3390 15.5289 15.5289 15.5289 16.9827 16.9827 16.9827 17.1200 17.1200 18.5831 18.5831 18.5831 18.6917 18.6917 19.5782 19.5782 19.5782 19.8337 20.5641 20.5641 20.5642 21.2858 k = 0.0000 0.0000 0.3333 ( 2862 PWs) bands (ev): -23.1704 -22.9395 -22.7682 -22.5928 -22.4753 -22.4753 -21.9122 -21.8572 -6.8007 -6.8007 -6.4896 -6.4224 -6.1259 -5.6342 -5.6342 -5.3550 -4.7894 -4.7263 -4.5193 -4.5193 -4.3570 -4.2189 -4.1623 -4.1623 -3.9509 -3.5803 -3.3679 -3.3679 -3.2971 -3.2971 -3.0058 -3.0058 1.8652 4.1996 5.2607 5.2607 5.8958 6.0971 6.2012 6.2012 6.3136 6.3251 7.5736 8.1067 8.1067 8.3228 9.0768 9.6810 9.6810 10.9458 11.1720 11.1720 11.4589 11.5389 12.7083 13.4930 13.4930 13.6662 14.6637 16.0461 16.0714 16.0714 18.0029 18.4816 19.0115 19.0282 19.0624 19.0624 20.1130 20.5941 20.7654 20.7654 21.1330 21.2029 21.2029 21.8058 k = 0.0000 0.3333 0.3333 ( 2870 PWs) bands (ev): -23.0652 -22.8996 -22.7846 -22.6215 -22.5740 -22.4746 -21.9112 -21.8843 -6.5668 -6.5622 -6.4764 -6.2167 -5.9615 -5.9478 -5.4872 -5.3584 -5.2800 -4.9789 -4.4128 -4.3578 -4.2223 -4.2160 -4.0745 -4.0332 -3.9233 -3.7296 -3.6060 -3.5637 -3.3721 -3.2842 -3.2403 -3.0317 2.8062 4.3188 4.4195 4.6034 5.2027 5.8926 6.2621 6.8466 6.9814 7.0206 7.1846 8.1004 8.5228 8.7796 9.6548 9.7449 9.8858 10.4537 10.8266 10.8773 11.3975 11.7814 12.5618 12.7135 13.1259 13.5915 14.1416 14.8634 15.0610 16.1513 17.9578 19.0024 19.1593 19.5023 19.9896 20.1025 20.5979 20.6085 20.8020 21.0567 21.3906 21.3908 21.9350 22.0246 k = 0.3333 0.3333 0.3333 ( 2887 PWs) bands (ev): -22.9646 -22.8152 -22.8152 -22.6086 -22.6086 -22.5888 -21.9259 -21.9128 -6.3128 -6.3128 -6.1758 -6.1175 -6.1175 -6.0246 -5.9808 -5.3792 -4.7461 -4.7461 -4.6621 -4.3243 -4.3243 -4.1353 -4.1353 -3.9688 -3.9688 -3.8541 -3.5538 -3.5128 -3.5128 -3.5114 -3.4133 -3.4133 3.4749 4.2684 4.2684 4.8059 5.1554 5.1554 6.1364 6.5693 7.3810 7.6239 7.6239 7.9649 8.6905 8.6905 9.9807 9.9807 10.3785 10.5055 10.5055 11.0406 11.2438 11.2438 11.4740 11.4740 13.4971 14.1717 14.1717 14.4534 15.6236 16.1183 18.0188 18.0188 19.5991 19.5991 19.6973 20.3432 20.3432 20.5428 20.5627 20.5627 21.2872 21.9638 21.9638 22.3057 the Fermi energy is 18.1304 ev ! total energy = -647.64890576 Ry estimated scf accuracy < 0.00000078 Ry smearing contrib. (-TS) = -0.01158313 Ry internal energy E=F+TS = -647.63732263 Ry The total energy is F=E-TS. E is the sum of the following terms: one-electron contribution = 9.70068931 Ry hartree contribution = 79.16493550 Ry xc contribution = -138.71123746 Ry ewald contribution = -597.79170998 Ry convergence has been achieved in 6 iterations Writing output data file ./pwscf.save/ init_run : 0.62s CPU 0.69s WALL ( 1 calls) electrons : 6.13s CPU 6.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.32s CPU 0.32s WALL ( 1 calls) potinit : 0.11s CPU 0.12s WALL ( 1 calls) hinit0 : 0.13s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 4.50s CPU 4.52s WALL ( 7 calls) sum_band : 0.78s CPU 0.98s WALL ( 7 calls) v_of_rho : 0.64s CPU 0.67s WALL ( 7 calls) newd : 0.19s CPU 0.32s WALL ( 7 calls) mix_rho : 0.06s CPU 0.06s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 15 calls) cegterg : 4.08s CPU 4.10s WALL ( 7 calls) Called by *egterg: cdiaghg : 0.34s CPU 0.34s WALL ( 28 calls) h_psi : 2.16s CPU 2.17s WALL ( 30 calls) s_psi : 0.60s CPU 0.60s WALL ( 30 calls) g_psi : 0.01s CPU 0.01s WALL ( 22 calls) Called by h_psi: h_psi:calbec : 0.63s CPU 0.63s WALL ( 30 calls) vloc_psi : 0.92s CPU 0.92s WALL ( 30 calls) add_vuspsi : 0.60s CPU 0.60s WALL ( 30 calls) General routines calbec : 0.84s CPU 0.84s WALL ( 37 calls) fft : 0.18s CPU 0.18s WALL ( 90 calls) ffts : 0.01s CPU 0.01s WALL ( 14 calls) fftw : 1.01s CPU 1.01s WALL ( 3562 calls) interpolate : 0.02s CPU 0.02s WALL ( 7 calls) Parallel routines PWSCF : 6.78s CPU 7.22s WALL This run was terminated on: 9:42:43 11May2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=