Program PWSCF v.6.3 starts on 25Aug2018 at 21:11:38 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 4 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 4 Reading input from gau-pbe-si444.in 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 = GAUP ( 1 4 20 4 0 0) EXX-fraction = 0.24 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 EXX: setup a grid of 64 q-points centered on each k-point (k+q)-points: -0.1250000 0.1250000 0.1250000 1 1 -0.3750000 0.3750000 -0.1250000 2 1 0.3750000 -0.3750000 0.6250000 3 1 0.1250000 -0.1250000 0.3750000 4 1 0.1250000 0.3750000 0.3750000 2 -9 -0.1250000 0.6250000 0.1250000 5 1 0.6250000 -0.1250000 0.8750000 6 1 0.3750000 0.1250000 0.6250000 7 1 -0.6250000 -0.3750000 -0.3750000 3 -9 -0.8750000 -0.1250000 -0.6250000 6 -9 -0.1250000 -0.8750000 0.1250000 8 1 -0.3750000 -0.6250000 -0.1250000 7 14 -0.3750000 -0.1250000 -0.1250000 4 -9 -0.6250000 0.1250000 -0.3750000 7 -9 0.1250000 -0.6250000 0.3750000 7 -23 -0.1250000 -0.3750000 0.1250000 4 14 -0.3750000 -0.1250000 0.3750000 2 -14 -0.6250000 0.1250000 0.1250000 5 -5 0.1250000 -0.6250000 0.8750000 6 -5 -0.1250000 -0.3750000 0.6250000 7 -5 -0.1250000 0.1250000 0.6250000 5 -14 -0.3750000 0.3750000 0.3750000 9 1 0.3750000 -0.3750000 1.1250000 10 1 0.1250000 -0.1250000 0.8750000 8 14 -0.8750000 -0.6250000 -0.1250000 6 18 -1.1250000 -0.3750000 -0.3750000 10 -9 -0.3750000 -1.1250000 0.3750000 10 14 -0.6250000 -0.8750000 0.1250000 6 14 -0.6250000 -0.3750000 0.1250000 7 18 -0.8750000 -0.1250000 -0.1250000 8 5 -0.1250000 -0.8750000 0.6250000 6 -23 -0.3750000 -0.6250000 0.3750000 3 14 0.3750000 0.6250000 -0.3750000 3 -14 0.1250000 0.8750000 -0.6250000 6 23 0.8750000 0.1250000 0.1250000 8 -5 0.6250000 0.3750000 -0.1250000 7 -18 0.6250000 0.8750000 -0.1250000 6 -14 0.3750000 1.1250000 -0.3750000 10 -14 1.1250000 0.3750000 0.3750000 10 9 0.8750000 0.6250000 0.1250000 6 -18 -0.1250000 0.1250000 -0.8750000 8 -14 -0.3750000 0.3750000 -1.1250000 10 -1 0.3750000 -0.3750000 -0.3750000 9 -1 0.1250000 -0.1250000 -0.6250000 5 14 0.1250000 0.3750000 -0.6250000 7 5 -0.1250000 0.6250000 -0.8750000 6 5 0.6250000 -0.1250000 -0.1250000 5 5 0.3750000 0.1250000 -0.3750000 2 14 0.1250000 0.3750000 -0.1250000 4 -14 -0.1250000 0.6250000 -0.3750000 7 23 0.6250000 -0.1250000 0.3750000 7 9 0.3750000 0.1250000 0.1250000 4 9 0.3750000 0.6250000 0.1250000 7 -14 0.1250000 0.8750000 -0.1250000 8 -1 0.8750000 0.1250000 0.6250000 6 9 0.6250000 0.3750000 0.3750000 3 9 -0.3750000 -0.1250000 -0.6250000 7 -1 -0.6250000 0.1250000 -0.8750000 6 -1 0.1250000 -0.6250000 -0.1250000 5 -1 -0.1250000 -0.3750000 -0.3750000 2 9 -0.1250000 0.1250000 -0.3750000 4 -1 -0.3750000 0.3750000 -0.6250000 3 -1 0.3750000 -0.3750000 0.1250000 2 -1 0.1250000 -0.1250000 -0.1250000 1 -1 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 40 15 362 362 82 Max 41 41 16 366 366 83 Sum 163 163 61 1459 1459 331 bravais-lattice index = 2 lattice parameter (alat) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 12.0000 Ry charge density cutoff = 48.0000 Ry cutoff for Fock operator = 48.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = GAUP ( 1 4 20 4 0 0) EXX-fraction = 0.24 celldm(1)= 10.200000 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) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file: /home/giannozz/espresso/q-e/test-suite/..//pseudo/Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 Dense grid: 1459 G-vectors FFT dimensions: ( 16, 16, 16) Estimated max dynamical RAM per process > 6.47 MB Estimated total dynamical RAM > 25.87 MB Initial potential from superposition of free atoms starting charge 7.99901, renormalised to 8.00000 Starting wfcs are 8 randomized atomic wfcs total cpu time spent up to now is 0.1 secs Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.08E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs total energy = -15.82339156 Ry Harris-Foulkes estimate = -15.83973655 Ry estimated scf accuracy < 0.06416318 Ry iteration # 2 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 8.02E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -15.82633559 Ry Harris-Foulkes estimate = -15.82634379 Ry estimated scf accuracy < 0.00228071 Ry iteration # 3 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.85E-05, avg # of iterations = 1.9 total cpu time spent up to now is 0.2 secs total energy = -15.82643792 Ry Harris-Foulkes estimate = -15.82642559 Ry estimated scf accuracy < 0.00004962 Ry iteration # 4 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.20E-07, avg # of iterations = 2.3 total cpu time spent up to now is 0.2 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -5.4477 4.7282 5.9961 5.9961 8.9448 9.3569 9.3569 11.1861 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -4.4110 1.6834 3.9583 5.4868 9.1321 10.0723 10.2721 12.7292 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -3.2022 -0.4691 3.9980 4.6816 8.6288 9.9414 10.5367 13.8203 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -4.9211 3.1159 4.9391 5.0502 8.5385 10.1245 10.8747 11.2285 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -3.8638 1.4055 3.5835 4.0275 7.7542 9.3314 12.4143 12.7128 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -2.1680 -0.5990 2.1709 3.2760 8.7959 10.7115 11.7004 13.8812 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -3.4332 0.4714 2.9371 4.3207 9.2854 9.9751 11.4585 12.3759 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -2.3517 -0.4976 2.7929 3.5449 7.2967 8.3740 14.7162 14.7746 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -3.9476 0.3457 5.1682 5.1682 8.1195 9.8727 9.8727 14.3024 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -2.6947 -0.3359 2.2539 4.3556 8.2625 11.9049 11.9153 13.4108 highest occupied, lowest unoccupied level (ev): 5.9961 7.2967 ! total energy = -15.82644389 Ry Harris-Foulkes estimate = -15.82644369 Ry estimated scf accuracy < 0.00000021 Ry convergence has been achieved in 4 iterations Using ACE for calculation of exact exchange EXX grid: 1459 G-vectors FFT dimensions: ( 16, 16, 16) EXX: now go back to refine exchange calculation total cpu time spent up to now is 5.2 secs Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.20E-07, avg # of iterations = 3.4 total cpu time spent up to now is 5.2 secs total energy = -15.85507582 Ry Harris-Foulkes estimate = -15.85513199 Ry estimated scf accuracy < 0.00027088 Ry iteration # 2 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.39E-06, avg # of iterations = 1.1 total cpu time spent up to now is 5.3 secs total energy = -15.85507052 Ry Harris-Foulkes estimate = -15.85509075 Ry estimated scf accuracy < 0.00000958 Ry iteration # 3 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 1.4 total cpu time spent up to now is 5.3 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.8289 4.1686 5.4789 5.4789 9.2762 9.6497 9.6497 11.7526 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -6.5717 0.6748 3.3142 4.9111 9.4712 10.4384 10.6231 13.3437 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -5.1485 -1.7998 3.3453 4.0227 8.9101 10.2886 10.9140 14.5000 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -7.1890 2.3136 4.3315 4.5196 8.7687 10.5438 11.2796 11.6660 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -5.9090 0.3296 2.8723 3.2933 7.9216 9.6289 13.0094 13.3107 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.9004 -2.0283 1.2997 2.5234 9.0241 11.0882 12.2456 14.5962 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -5.4058 -0.7436 2.1547 3.6831 9.5643 10.3124 11.9556 12.9438 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -4.1086 -1.9047 1.9876 2.7411 7.4515 8.5703 15.4991 15.5869 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -6.0142 -0.8464 4.5433 4.5433 8.4137 10.2215 10.2215 14.9639 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -4.5241 -1.6871 1.3895 3.6506 8.5061 12.3972 12.4551 14.0780 highest occupied, lowest unoccupied level (ev): 5.4789 7.4515 ! total energy = -15.85506039 Ry Harris-Foulkes estimate = -15.85507112 Ry estimated scf accuracy < 0.00000018 Ry convergence has been achieved in 3 iterations Using ACE for calculation of exact exchange total energy = -15.85533731 Ry Harris-Foulkes estimate = -15.85534803 Ry est. exchange err (dexx) = 0.00027691 Ry - averaged Fock potential = 1.75816933 Ry + Fock energy (ACE) = -0.88235825 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 10.1 secs Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 3.0 total cpu time spent up to now is 10.2 secs total energy = -15.85540034 Ry Harris-Foulkes estimate = -15.85538457 Ry estimated scf accuracy < 0.00001275 Ry iteration # 2 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.59E-07, avg # of iterations = 1.0 total cpu time spent up to now is 10.2 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.8173 4.1515 5.4521 5.4521 9.2962 9.6679 9.6679 11.7740 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -6.5637 0.6711 3.3039 4.8868 9.4920 10.4576 10.6307 13.3580 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -5.1456 -1.7953 3.3335 4.0045 8.9302 10.3019 10.9281 14.5112 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -7.1789 2.3039 4.3142 4.5014 8.7864 10.5615 11.2898 11.6779 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -5.9027 0.3226 2.8638 3.2809 7.9440 9.6478 13.0177 13.3179 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.9003 -2.0305 1.3020 2.5162 9.0413 11.0963 12.2600 14.6056 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -5.4009 -0.7458 2.1515 3.6682 9.5799 10.3265 11.9698 12.9496 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -4.1064 -1.9080 1.9832 2.7303 7.4764 8.5889 15.5070 15.5939 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -6.0089 -0.8451 4.5223 4.5223 8.4390 10.2381 10.2381 14.9819 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -4.5238 -1.6870 1.3910 3.6353 8.5289 12.4007 12.4680 14.0892 highest occupied, lowest unoccupied level (ev): 5.4521 7.4764 ! total energy = -15.85540310 Ry Harris-Foulkes estimate = -15.85540119 Ry estimated scf accuracy < 0.00000029 Ry convergence has been achieved in 2 iterations Using ACE for calculation of exact exchange total energy = -15.85541059 Ry Harris-Foulkes estimate = -15.85540869 Ry est. exchange err (dexx) = 0.00000749 Ry - averaged Fock potential = 1.76575816 Ry + Fock energy (ACE) = -0.88340740 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 15.0 secs Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.59E-07, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.17E-09, avg # of iterations = 1.7 total cpu time spent up to now is 15.1 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.8157 4.1481 5.4478 5.4478 9.2986 9.6710 9.6710 11.7767 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -6.5627 0.6703 3.3019 4.8829 9.4949 10.4611 10.6316 13.3600 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -5.1453 -1.7949 3.3312 4.0016 8.9329 10.3040 10.9308 14.5130 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -7.1775 2.3020 4.3115 4.4979 8.7889 10.5642 11.2916 11.6799 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -5.9020 0.3211 2.8623 3.2792 7.9473 9.6508 13.0185 13.3190 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.9005 -2.0312 1.3024 2.5149 9.0441 11.0974 12.2620 14.6068 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -5.4004 -0.7465 2.1509 3.6655 9.5825 10.3289 11.9719 12.9502 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -4.1063 -1.9089 1.9823 2.7289 7.4799 8.5920 15.5084 15.5947 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -6.0084 -0.8452 4.5192 4.5192 8.4420 10.2409 10.2409 14.9845 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -4.5241 -1.6872 1.3912 3.6331 8.5322 12.4007 12.4702 14.0908 highest occupied, lowest unoccupied level (ev): 5.4478 7.4799 ! total energy = -15.85541703 Ry Harris-Foulkes estimate = -15.85541173 Ry estimated scf accuracy < 0.00000033 Ry convergence has been achieved in 1 iterations Using ACE for calculation of exact exchange !! total energy = -15.85541725 Ry Harris-Foulkes estimate = -15.85541195 Ry est. exchange err (dexx) = 0.00000022 Ry - averaged Fock potential = 1.76700003 Ry + Fock energy (ACE) = -0.88359285 Ry EXX self-consistency reached Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -75.68 -0.00051449 -0.00000000 0.00000000 -75.68 -0.00 0.00 0.00000000 -0.00051449 -0.00000000 0.00 -75.68 -0.00 0.00000000 -0.00000000 -0.00051449 0.00 -0.00 -75.68 Writing output data file pwscf.save/ init_run : 0.02s CPU 0.03s WALL ( 1 calls) electrons : 0.33s CPU 0.39s WALL ( 4 calls) stress : 1.62s CPU 1.75s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.27s CPU 0.31s WALL ( 12 calls) sum_band : 0.04s CPU 0.05s WALL ( 12 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 12 calls) mix_rho : 0.00s CPU 0.00s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 260 calls) cegterg : 0.25s CPU 0.30s WALL ( 120 calls) Called by sum_band: Called by *egterg: h_psi : 0.16s CPU 0.20s WALL ( 365 calls) g_psi : 0.00s CPU 0.00s WALL ( 235 calls) cdiaghg : 0.06s CPU 0.07s WALL ( 305 calls) Called by h_psi: h_psi:pot : 0.15s CPU 0.19s WALL ( 365 calls) h_psi:calbec : 0.00s CPU 0.01s WALL ( 365 calls) vloc_psi : 0.14s CPU 0.17s WALL ( 365 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 365 calls) General routines calbec : 0.01s CPU 0.02s WALL ( 761 calls) fft : 0.00s CPU 0.01s WALL ( 122 calls) ffts : 0.00s CPU 0.00s WALL ( 12 calls) fftw : 0.15s CPU 0.18s WALL ( 5812 calls) fftc : 14.80s CPU 16.06s WALL ( 348160 calls) fftcw : 0.18s CPU 0.19s WALL ( 6080 calls) Parallel routines fft_scatt_xy : 1.77s CPU 1.88s WALL ( 360186 calls) fft_scatt_yz : 5.75s CPU 6.43s WALL ( 360186 calls) EXX routines exx_grid : 0.01s CPU 0.01s WALL ( 1 calls) exxinit : 0.17s CPU 0.20s WALL ( 4 calls) vexx : 17.64s CPU 19.23s WALL ( 40 calls) matcalc : 0.02s CPU 0.01s WALL ( 386 calls) aceupdate : 0.00s CPU 0.00s WALL ( 40 calls) vexxace : 0.01s CPU 0.01s WALL ( 276 calls) aceinit : 17.64s CPU 19.24s WALL ( 40 calls) PWSCF : 19.86s CPU 21.69s WALL This run was terminated on: 21:12: 0 25Aug2018 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=