Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:45:29 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); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial multi-threaded version, running on 4 processor cores 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 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 6 -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 6 -0.8750000 -0.1250000 -0.6250000 6 17 -0.1250000 -0.8750000 0.1250000 8 1 -0.3750000 -0.6250000 -0.1250000 7 -22 -0.3750000 -0.1250000 -0.1250000 4 6 -0.6250000 0.1250000 -0.3750000 7 17 0.1250000 -0.6250000 0.3750000 7 -11 -0.1250000 -0.3750000 0.1250000 4 -11 -0.3750000 -0.1250000 0.3750000 2 11 -0.6250000 0.1250000 0.1250000 5 11 0.1250000 -0.6250000 0.8750000 6 13 -0.1250000 -0.3750000 0.6250000 7 13 -0.1250000 0.1250000 0.6250000 5 6 -0.3750000 0.3750000 0.3750000 9 1 0.3750000 -0.3750000 1.1250000 10 1 0.1250000 -0.1250000 0.8750000 8 -6 -0.8750000 -0.6250000 -0.1250000 6 6 -1.1250000 -0.3750000 -0.3750000 10 6 -0.3750000 -1.1250000 0.3750000 10 -11 -0.6250000 -0.8750000 0.1250000 6 -22 -0.6250000 -0.3750000 0.1250000 7 6 -0.8750000 -0.1250000 -0.1250000 8 -11 -0.1250000 -0.8750000 0.6250000 6 -11 -0.3750000 -0.6250000 0.3750000 3 -11 0.3750000 0.6250000 -0.3750000 3 11 0.1250000 0.8750000 -0.6250000 6 11 0.8750000 0.1250000 0.1250000 8 11 0.6250000 0.3750000 -0.1250000 7 -6 0.6250000 0.8750000 -0.1250000 6 22 0.3750000 1.1250000 -0.3750000 10 11 1.1250000 0.3750000 0.3750000 10 -6 0.8750000 0.6250000 0.1250000 6 -6 -0.1250000 0.1250000 -0.8750000 8 6 -0.3750000 0.3750000 -1.1250000 10 -1 0.3750000 -0.3750000 -0.3750000 9 -1 0.1250000 -0.1250000 -0.6250000 5 -6 0.1250000 0.3750000 -0.6250000 7 -13 -0.1250000 0.6250000 -0.8750000 6 -13 0.6250000 -0.1250000 -0.1250000 5 -11 0.3750000 0.1250000 -0.3750000 2 -11 0.1250000 0.3750000 -0.1250000 4 11 -0.1250000 0.6250000 -0.3750000 7 11 0.6250000 -0.1250000 0.3750000 7 -17 0.3750000 0.1250000 0.1250000 4 -6 0.3750000 0.6250000 0.1250000 7 22 0.1250000 0.8750000 -0.1250000 8 -1 0.8750000 0.1250000 0.6250000 6 -17 0.6250000 0.3750000 0.3750000 3 -6 -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 -6 -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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW 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/fs395/scratch/QE/espresso/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) 24 Sym. Ops. (no inversion) found (note: 24 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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: ( 15, 15, 15) Estimated max dynamical RAM per process > 187.46MB Initial potential from superposition of free atoms starting charge 7.99901, renormalised to 8.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 1.2 Mb 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 = -15.82340125 Ry Harris-Foulkes estimate = -15.83974487 Ry estimated scf accuracy < 0.06415638 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 0.1 secs total energy = -15.82634522 Ry Harris-Foulkes estimate = -15.82635411 Ry estimated scf accuracy < 0.00228141 Ry iteration # 3 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-05, avg # of iterations = 1.8 total cpu time spent up to now is 0.2 secs total energy = -15.82644647 Ry Harris-Foulkes estimate = -15.82643405 Ry estimated scf accuracy < 0.00005005 Ry iteration # 4 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-07, avg # of iterations = 2.4 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): -5.4475 4.7283 5.9962 5.9962 8.9450 9.3569 9.3569 11.1866 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -4.4108 1.6836 3.9584 5.4869 9.1323 10.0724 10.2722 12.7294 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -3.2020 -0.4690 3.9981 4.6817 8.6290 9.9415 10.5368 13.8203 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -4.9209 3.1161 4.9392 5.0504 8.5386 10.1247 10.8748 11.2286 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -3.8636 1.4057 3.5836 4.0276 7.7543 9.3315 12.4144 12.7129 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -2.1678 -0.5988 2.1709 3.2761 8.7960 10.7116 11.7005 13.8813 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -3.4330 0.4716 2.9372 4.3208 9.2855 9.9752 11.4586 12.3760 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -2.3516 -0.4974 2.7929 3.5450 7.2969 8.3742 14.7163 14.7747 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -3.9475 0.3458 5.1683 5.1683 8.1198 9.8728 9.8728 14.3024 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -2.6944 -0.3357 2.2540 4.3557 8.2626 11.9051 11.9153 13.4109 highest occupied, lowest unoccupied level (ev): 5.9962 7.2969 ! total energy = -15.82645314 Ry Harris-Foulkes estimate = -15.82645296 Ry estimated scf accuracy < 0.00000024 Ry convergence has been achieved in 4 iterations EXX: now go back to refine exchange calculation total cpu time spent up to now is 2.6 secs per-process dynamical memory: 36.5 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-07, avg # of iterations = 3.5 total cpu time spent up to now is 20.1 secs total energy = -15.85191313 Ry Harris-Foulkes estimate = -15.85196833 Ry estimated scf accuracy < 0.00024419 Ry iteration # 2 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-06, avg # of iterations = 1.0 total cpu time spent up to now is 29.3 secs total energy = -15.85190406 Ry Harris-Foulkes estimate = -15.85192666 Ry estimated scf accuracy < 0.00000882 Ry iteration # 3 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 1.5 total cpu time spent up to now is 38.9 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.8241 4.1752 5.4873 5.4873 9.2769 9.6494 9.6494 11.7540 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -6.5669 0.6799 3.3197 4.9185 9.4724 10.4376 10.6263 13.3453 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -5.1436 -1.7953 3.3510 4.0290 8.9117 10.2906 10.9144 14.5019 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -7.1842 2.3192 4.3380 4.5263 8.7701 10.5442 11.2813 11.6675 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -5.9042 0.3351 2.8775 3.2989 7.9231 9.6303 13.0123 13.3129 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.8954 -2.0231 1.3038 2.5282 9.0262 11.0919 12.2464 14.5961 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -5.4010 -0.7385 2.1595 3.6889 9.5662 10.3144 11.9570 12.9466 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -4.1037 -1.8995 1.9922 2.7464 7.4530 8.5724 15.5000 15.5895 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -6.0093 -0.8418 4.5503 4.5503 8.4154 10.2213 10.2213 14.9660 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -4.5191 -1.6823 1.3939 3.6565 8.5072 12.4029 12.4548 14.0790 highest occupied, lowest unoccupied level (ev): 5.4873 7.4530 ! total energy = -15.85189343 Ry Harris-Foulkes estimate = -15.85190467 Ry estimated scf accuracy < 0.00000017 Ry convergence has been achieved in 3 iterations total energy = -15.85213835 Ry Harris-Foulkes estimate = -15.85214959 Ry est. exchange err (dexx) = 0.00024492 Ry - averaged Fock potential = 1.75806837 Ry + Fock energy = -0.88222576 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 43.5 secs per-process dynamical memory: 36.1 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 3.0 total cpu time spent up to now is 56.0 secs total energy = -15.85219020 Ry Harris-Foulkes estimate = -15.85217602 Ry estimated scf accuracy < 0.00001072 Ry iteration # 2 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 1.0 total cpu time spent up to now is 64.7 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.8128 4.1582 5.4605 5.4605 9.2965 9.6670 9.6670 11.7749 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -6.5592 0.6761 3.3092 4.8943 9.4928 10.4561 10.6337 13.3595 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -5.1409 -1.7911 3.3392 4.0107 8.9315 10.3035 10.9279 14.5129 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -7.1744 2.3096 4.3205 4.5082 8.7874 10.5614 11.2909 11.6794 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -5.8982 0.3281 2.8688 3.2862 7.9451 9.6489 13.0202 13.3197 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.8954 -2.0255 1.3058 2.5208 9.0430 11.1000 12.2604 14.6061 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -5.3964 -0.7409 2.1560 3.6740 9.5814 10.3282 11.9708 12.9522 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -4.1017 -1.9029 1.9875 2.7353 7.4775 8.5907 15.5079 15.5965 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -6.0042 -0.8407 4.5292 4.5292 8.4405 10.2374 10.2374 14.9850 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -4.5189 -1.6823 1.3951 3.6411 8.5297 12.4066 12.4675 14.0901 highest occupied, lowest unoccupied level (ev): 5.4605 7.4775 ! total energy = -15.85219219 Ry Harris-Foulkes estimate = -15.85219094 Ry estimated scf accuracy < 0.00000023 Ry convergence has been achieved in 2 iterations total energy = -15.85219752 Ry Harris-Foulkes estimate = -15.85219627 Ry est. exchange err (dexx) = 0.00000533 Ry - averaged Fock potential = 1.76540550 Ry + Fock energy = -0.88318507 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 69.3 secs per-process dynamical memory: 36.1 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 1.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.81E-09, avg # of iterations = 2.0 total cpu time spent up to now is 88.5 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.8114 4.1551 5.4567 5.4567 9.2985 9.6698 9.6698 11.7773 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): -6.5583 0.6753 3.3074 4.8909 9.4954 10.4593 10.6345 13.3613 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): -5.1407 -1.7906 3.3370 4.0082 8.9340 10.3054 10.9304 14.5145 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): -7.1732 2.3079 4.3181 4.5049 8.7897 10.5638 11.2926 11.6813 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): -5.8976 0.3267 2.8673 3.2847 7.9482 9.6517 13.0209 13.3207 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): -3.8957 -2.0262 1.3062 2.5196 9.0457 11.1011 12.2622 14.6076 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): -5.3959 -0.7415 2.1555 3.6714 9.5838 10.3304 11.9727 12.9527 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): -4.1016 -1.9038 1.9867 2.7340 7.4808 8.5936 15.5091 15.5972 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): -6.0038 -0.8407 4.5265 4.5265 8.4431 10.2399 10.2399 14.9876 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): -4.5192 -1.6825 1.3953 3.6391 8.5327 12.4066 12.4695 14.0916 highest occupied, lowest unoccupied level (ev): 5.4567 7.4808 ! total energy = -15.85220246 Ry Harris-Foulkes estimate = -15.85219824 Ry estimated scf accuracy < 0.00000023 Ry convergence has been achieved in 1 iterations !! total energy = -15.85220259 Ry Harris-Foulkes estimate = -15.85219837 Ry est. exchange err (dexx) = 0.00000013 Ry - averaged Fock potential = 1.76652215 Ry + Fock energy = -0.88333721 Ry EXX self-consistency reached Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -75.21 -0.00051129 0.00000000 -0.00000000 -75.21 0.00 -0.00 0.00000000 -0.00051129 -0.00000000 0.00 -75.21 -0.00 -0.00000000 -0.00000000 -0.00051129 -0.00 -0.00 -75.21 Writing output data file pwscf.save init_run : 0.07s CPU 0.03s WALL ( 1 calls) electrons : 305.18s CPU 76.89s WALL ( 4 calls) stress : 7.85s CPU 1.98s WALL ( 1 calls) Called by init_run: wfcinit : 0.04s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 304.88s CPU 76.80s WALL ( 12 calls) sum_band : 0.18s CPU 0.05s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.03s WALL ( 12 calls) mix_rho : 0.01s CPU 0.00s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.01s WALL ( 260 calls) cegterg : 304.69s CPU 76.74s WALL ( 120 calls) Called by sum_band: Called by *egterg: h_psi : 304.36s CPU 76.65s WALL ( 366 calls) g_psi : 0.01s CPU 0.00s WALL ( 236 calls) cdiaghg : 0.16s CPU 0.04s WALL ( 306 calls) Called by h_psi: h_psi:pot : 0.80s CPU 0.20s WALL ( 366 calls) h_psi:calbec : 0.03s CPU 0.01s WALL ( 366 calls) vloc_psi : 0.73s CPU 0.19s WALL ( 366 calls) add_vuspsi : 0.03s CPU 0.01s WALL ( 366 calls) General routines calbec : 0.03s CPU 0.01s WALL ( 376 calls) fft : 0.02s CPU 0.01s WALL ( 135 calls) fftw : 0.72s CPU 0.18s WALL ( 5816 calls) fftc : 318.52s CPU 79.21s WALL ( 1721344 calls) fftcw : 1.74s CPU 0.44s WALL ( 13882 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) EXX routines exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exxinit : 0.16s CPU 0.04s WALL ( 4 calls) vexx : 303.55s CPU 76.44s WALL ( 207 calls) exxenergy : 64.22s CPU 16.17s WALL ( 7 calls) PWSCF : 6m17.56s CPU 1m35.20s WALL This run was terminated on: 23:47: 5 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=