Program PWSCF v.5.4.0 (svn rev. 12522) starts on 22Jun2016 at 16: 9: 0 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 40 4675 4675 746 Max 146 146 41 4684 4684 755 Sum 583 583 163 18725 18725 3009 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= 4 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.3067271), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.7500000 k( 4) = ( 0.0000000 -0.5773503 -0.3067271), wk = 0.7500000 Dense grid: 18725 G-vectors FFT dimensions: ( 30, 30, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 596, 18) NL pseudopotentials 0.47 Mb ( 596, 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 ( 887) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 596, 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 0.7 secs per-process dynamical memory: 9.5 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 1.1 secs total energy = -301.61750361 Ry Harris-Foulkes estimate = -302.47430114 Ry estimated scf accuracy < 1.14630405 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-03, avg # of iterations = 3.0 total cpu time spent up to now is 1.6 secs total energy = -301.94326083 Ry Harris-Foulkes estimate = -302.42989899 Ry estimated scf accuracy < 0.97686963 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-03, avg # of iterations = 2.5 negative rho (up, down): 7.748E-07 0.000E+00 total cpu time spent up to now is 2.0 secs total energy = -302.12713495 Ry Harris-Foulkes estimate = -302.12865768 Ry estimated scf accuracy < 0.00436486 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 4.5 total cpu time spent up to now is 2.5 secs total energy = -302.13178351 Ry Harris-Foulkes estimate = -302.13248118 Ry estimated scf accuracy < 0.00179909 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-06, avg # of iterations = 2.0 total cpu time spent up to now is 2.9 secs total energy = -302.13182185 Ry Harris-Foulkes estimate = -302.13190963 Ry estimated scf accuracy < 0.00020377 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-07, avg # of iterations = 3.0 total cpu time spent up to now is 3.4 secs total energy = -302.13186525 Ry Harris-Foulkes estimate = -302.13186697 Ry estimated scf accuracy < 0.00000593 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-08, avg # of iterations = 2.5 total cpu time spent up to now is 3.8 secs total energy = -302.13186636 Ry Harris-Foulkes estimate = -302.13186664 Ry estimated scf accuracy < 0.00000058 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-09, avg # of iterations = 2.2 total cpu time spent up to now is 4.3 secs total energy = -302.13186643 Ry Harris-Foulkes estimate = -302.13186648 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 2.0 total cpu time spent up to now is 4.8 secs total energy = -302.13186644 Ry Harris-Foulkes estimate = -302.13186644 Ry estimated scf accuracy < 2.6E-09 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-12, avg # of iterations = 3.2 total cpu time spent up to now is 5.3 secs total energy = -302.13186644 Ry Harris-Foulkes estimate = -302.13186644 Ry estimated scf accuracy < 8.9E-10 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-12, avg # of iterations = 2.5 total cpu time spent up to now is 5.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2333 PWs) bands (ev): -4.9895 -4.1196 -2.7703 -2.7436 -2.7436 -2.6801 -2.6801 -2.4856 -2.4856 -2.3793 -2.3793 -0.8566 3.7056 10.1372 10.1372 11.1506 11.2514 11.2514 k = 0.0000 0.0000-0.3067 ( 2364 PWs) bands (ev): -4.4093 -4.4093 -2.7228 -2.7228 -2.7228 -2.7228 -2.4223 -2.4223 -2.4223 -2.4223 -2.3693 -2.3693 7.1979 7.1979 10.6792 10.6792 10.6792 10.6792 k = 0.0000-0.5774 0.0000 ( 2336 PWs) bands (ev): -4.1229 -3.9799 -2.7017 -2.6701 -2.5756 -2.5300 -2.4711 -2.4687 -2.3850 -2.3513 -0.9701 -0.3209 4.3863 5.6338 6.6976 8.2910 8.7869 10.1726 k = 0.0000-0.5774-0.3067 ( 2340 PWs) bands (ev): -3.9966 -3.9966 -2.7064 -2.7064 -2.5649 -2.5649 -2.4513 -2.4513 -2.3781 -2.3781 -0.6801 -0.6801 4.2069 4.2069 9.1481 9.1481 9.1741 9.1741 highest occupied level (ev): 11.2514 ! total energy = -302.13186644 Ry Harris-Foulkes estimate = -302.13186644 Ry estimated scf accuracy < 5.7E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -103.76655489 Ry hartree contribution = 82.96220073 Ry xc contribution = -45.44573763 Ry ewald contribution = -235.88177465 Ry convergence has been achieved in 11 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00656816 atom 2 type 2 force = 0.00000000 0.00000000 -0.00656816 atom 3 type 1 force = 0.00000000 0.00000000 0.00656816 atom 4 type 2 force = 0.00000000 -0.00000000 -0.00656816 Total force = 0.013136 Total SCF correction = 0.000010 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -38.19 -0.00000272 0.00000000 0.00000000 -0.40 0.00 0.00 0.00000000 -0.00000272 0.00000000 0.00 -0.40 0.00 0.00000000 0.00000000 -0.00077333 0.00 0.00 -113.76 Writing output data file gan.save init_run : 0.56s CPU 0.56s WALL ( 1 calls) electrons : 5.06s CPU 5.07s WALL ( 1 calls) forces : 0.17s CPU 0.17s WALL ( 1 calls) stress : 0.29s CPU 0.29s WALL ( 1 calls) Called by init_run: wfcinit : 0.19s CPU 0.19s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 4.33s CPU 4.34s WALL ( 11 calls) sum_band : 0.65s CPU 0.65s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 100 calls) cegterg : 4.05s CPU 4.06s WALL ( 44 calls) Called by sum_band: Called by *egterg: h_psi : 3.58s CPU 3.58s WALL ( 166 calls) g_psi : 0.02s CPU 0.02s WALL ( 118 calls) cdiaghg : 0.10s CPU 0.10s WALL ( 162 calls) Called by h_psi: add_vuspsi : 0.09s CPU 0.09s WALL ( 166 calls) General routines calbec : 0.26s CPU 0.26s WALL ( 186 calls) fft : 0.09s CPU 0.09s WALL ( 52 calls) fftw : 3.71s CPU 3.70s WALL ( 5372 calls) Parallel routines fft_scatter : 2.11s CPU 2.08s WALL ( 5424 calls) PWSCF : 6.21s CPU 6.22s WALL This run was terminated on: 16: 9: 6 22Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=