Program PWSCF v.5.4.0 (svn rev. 12522) starts on 22Jun2016 at 16: 8:42 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 HOST : @host@ ARCH : x86_64 CC : cc CPP : cpp F90 : mpif90 F77 : gfortran DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a FFT LIBS : MASS LIBS : Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 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 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 145 145 42 4675 4675 755 Max 146 146 43 4684 4684 758 Sum 583 583 169 18725 18725 3027 bravais-lattice index = 4 lattice parameter (alat) = 5.9548 a.u. unit-cell volume = 298.0982 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PZ ( 1 1 0 0 0 0) celldm(1)= 5.954843 celldm(2)= 0.000000 celldm(3)= 1.630113 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 1.630113 ) 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 0.613454 ) PseudoPot. # 1 for Ga read from file: ../../pp/Ga_ONCV_LDA-1.0.upf MD5 check sum: aa53f01b5b1bc262ee90d3e7364c05dc Pseudo is Norm-conserving, Zval = 13.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1836 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 PseudoPot. # 2 for N read from file: ../../pp/N_ONCV_LDA-1.0.upf MD5 check sum: a8d62861a3c272bdc607823331005e61 Pseudo is Norm-conserving, Zval = 5.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1058 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 atomic species valence mass pseudopotential Ga 13.00 69.72300 Ga( 1.00) N 5.00 14.00700 N ( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Ga tau( 1) = ( 0.5000000 0.2886751 0.0000000 ) 2 N tau( 2) = ( 0.5000000 0.2886751 0.6136223 ) 3 Ga tau( 3) = ( -0.0000000 0.5773503 0.8150567 ) 4 N tau( 4) = ( -0.0000000 0.5773503 1.4286791 ) number of k points= 6 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 k( 2) = ( 0.0000000 0.0000000 0.2044847), wk = 0.1481481 k( 3) = ( 0.0000000 0.3849002 0.0000000), wk = 0.4444444 k( 4) = ( 0.0000000 0.3849002 0.2044847), wk = 0.8888889 k( 5) = ( 0.3333333 0.5773503 0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.5773503 0.2044847), wk = 0.2962963 Dense grid: 18725 G-vectors FFT dimensions: ( 30, 30, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 594, 18) NL pseudopotentials 0.47 Mb ( 594, 52) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.04 Mb ( 4684) G-vector shells 0.01 Mb ( 905) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 594, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.01 Mb ( 52, 18) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 35.99589, renormalised to 36.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 0.8 secs per-process dynamical memory: 9.8 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 1.4 secs total energy = -301.76317807 Ry Harris-Foulkes estimate = -302.53283851 Ry estimated scf accuracy < 1.02933173 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-03, avg # of iterations = 3.0 total cpu time spent up to now is 2.2 secs total energy = -302.05403693 Ry Harris-Foulkes estimate = -302.51634398 Ry estimated scf accuracy < 0.93783865 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-03, avg # of iterations = 2.5 negative rho (up, down): 7.431E-07 0.000E+00 total cpu time spent up to now is 2.8 secs total energy = -302.22928356 Ry Harris-Foulkes estimate = -302.23058641 Ry estimated scf accuracy < 0.00361102 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 4.0 total cpu time spent up to now is 3.6 secs total energy = -302.23295812 Ry Harris-Foulkes estimate = -302.23349811 Ry estimated scf accuracy < 0.00136844 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-06, avg # of iterations = 1.8 total cpu time spent up to now is 4.0 secs total energy = -302.23296960 Ry Harris-Foulkes estimate = -302.23304773 Ry estimated scf accuracy < 0.00016972 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-07, avg # of iterations = 3.0 total cpu time spent up to now is 4.4 secs total energy = -302.23301980 Ry Harris-Foulkes estimate = -302.23302043 Ry estimated scf accuracy < 0.00000671 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 2.0 total cpu time spent up to now is 4.8 secs total energy = -302.23302065 Ry Harris-Foulkes estimate = -302.23302070 Ry estimated scf accuracy < 0.00000247 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-09, avg # of iterations = 3.0 total cpu time spent up to now is 5.2 secs total energy = -302.23302127 Ry Harris-Foulkes estimate = -302.23302134 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 2.5 total cpu time spent up to now is 5.6 secs total energy = -302.23302003 Ry Harris-Foulkes estimate = -302.23302130 Ry estimated scf accuracy < 6.5E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-12, avg # of iterations = 3.8 total cpu time spent up to now is 6.1 secs total energy = -302.23302130 Ry Harris-Foulkes estimate = -302.23302003 Ry estimated scf accuracy < 7.2E-10 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-12, avg # of iterations = 2.0 total cpu time spent up to now is 6.4 secs total energy = -302.23302130 Ry Harris-Foulkes estimate = -302.23302130 Ry estimated scf accuracy < 1.5E-10 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-13, avg # of iterations = 2.3 total cpu time spent up to now is 6.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2333 PWs) bands (ev): -5.1280 -4.2021 -2.7268 -2.7108 -2.7108 -2.6457 -2.6457 -2.4375 -2.4375 -2.3303 -2.3303 -0.9009 3.6231 9.9410 9.9410 10.9719 11.0315 11.0315 k = 0.0000 0.0000 0.2045 ( 2364 PWs) bands (ev): -4.8125 -4.3280 -2.7029 -2.7029 -2.6699 -2.6699 -2.6062 -2.4027 -2.4027 -2.3500 -2.3500 -1.8549 5.4844 8.7035 10.2019 10.2019 10.7492 10.7492 k = 0.0000 0.3849 0.0000 ( 2325 PWs) bands (ev): -4.3766 -4.0663 -2.6552 -2.6327 -2.5480 -2.4811 -2.4809 -2.4452 -2.3892 -2.3124 -1.9777 -0.2624 4.8110 5.8852 7.0090 8.5150 9.6689 10.2391 k = 0.0000 0.3849 0.2045 ( 2339 PWs) bands (ev): -4.2383 -4.0855 -2.6645 -2.6084 -2.5930 -2.5157 -2.4703 -2.4263 -2.3751 -2.3373 -1.7314 -0.9241 4.9637 5.9365 7.6557 8.8980 9.6237 9.7507 k = 0.3333 0.5774 0.0000 ( 2334 PWs) bands (ev): -4.0802 -4.0802 -2.7145 -2.4876 -2.4876 -2.4724 -2.4553 -2.4553 -2.4055 -2.3539 -0.4058 -0.4058 5.4312 5.4773 5.4773 7.8623 7.8623 8.1351 k = 0.3333 0.5774 0.2045 ( 2310 PWs) bands (ev): -4.0437 -4.0437 -2.6404 -2.5668 -2.5668 -2.4988 -2.4135 -2.4092 -2.3979 -2.3979 -0.3865 -0.3865 4.7634 4.7634 5.9722 7.2736 9.0825 9.0825 highest occupied level (ev): 11.0315 ! total energy = -302.23302130 Ry Harris-Foulkes estimate = -302.23302130 Ry estimated scf accuracy < 5.5E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -103.77987547 Ry hartree contribution = 82.83314787 Ry xc contribution = -45.40451905 Ry ewald contribution = -235.88177465 Ry convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 0.00034475 atom 2 type 2 force = 0.00000000 0.00000000 -0.00034475 atom 3 type 1 force = 0.00000000 0.00000000 0.00034475 atom 4 type 2 force = 0.00000000 0.00000000 -0.00034475 Total force = 0.000689 Total SCF correction = 0.000003 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -51.77 -0.00030160 -0.00000000 0.00000000 -44.37 -0.00 0.00 -0.00000000 -0.00030160 0.00000000 -0.00 -44.37 0.00 0.00000000 0.00000000 -0.00045256 0.00 0.00 -66.57 Writing output data file gan.save init_run : 0.66s CPU 0.66s WALL ( 1 calls) electrons : 6.04s CPU 6.05s WALL ( 1 calls) forces : 0.13s CPU 0.13s WALL ( 1 calls) stress : 0.23s CPU 0.23s WALL ( 1 calls) Called by init_run: wfcinit : 0.29s CPU 0.29s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 5.20s CPU 5.21s WALL ( 12 calls) sum_band : 0.77s CPU 0.78s WALL ( 12 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 13 calls) mix_rho : 0.03s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 162 calls) cegterg : 4.77s CPU 4.77s WALL ( 72 calls) Called by sum_band: Called by *egterg: h_psi : 4.28s CPU 4.28s WALL ( 270 calls) g_psi : 0.03s CPU 0.03s WALL ( 192 calls) cdiaghg : 0.17s CPU 0.17s WALL ( 264 calls) Called by h_psi: add_vuspsi : 0.15s CPU 0.15s WALL ( 270 calls) General routines calbec : 0.26s CPU 0.26s WALL ( 300 calls) fft : 0.07s CPU 0.07s WALL ( 56 calls) fftw : 4.32s CPU 4.31s WALL ( 8580 calls) Parallel routines fft_scatter : 1.55s CPU 1.55s WALL ( 8636 calls) PWSCF : 7.18s CPU 7.20s WALL This run was terminated on: 16: 8:49 22Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=