Program PWSCF v.5.4.0 (svn rev. 12522) starts on 22Jun2016 at 14:36:59 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 1 processors 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW 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 0.65 Mb ( 2364, 18) NL pseudopotentials 1.88 Mb ( 2364, 52) Each V/rho on FFT grid 0.66 Mb ( 43200) Each G-vector array 0.14 Mb ( 18725) G-vector shells 0.01 Mb ( 953) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.60 Mb ( 2364, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.01 Mb ( 52, 18) Arrays for rho mixing 5.27 Mb ( 43200, 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 0.9 secs per-process dynamical memory: 20.2 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 1.8 secs total energy = -301.61960660 Ry Harris-Foulkes estimate = -302.47498291 Ry estimated scf accuracy < 1.14454294 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 2.7 secs total energy = -301.94367497 Ry Harris-Foulkes estimate = -302.42921266 Ry estimated scf accuracy < 0.97437022 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): 7.284E-07 0.000E+00 total cpu time spent up to now is 3.6 secs total energy = -302.12714233 Ry Harris-Foulkes estimate = -302.12863335 Ry estimated scf accuracy < 0.00430516 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 4.5 total cpu time spent up to now is 4.6 secs total energy = -302.13178745 Ry Harris-Foulkes estimate = -302.13246418 Ry estimated scf accuracy < 0.00173980 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-06, avg # of iterations = 2.0 total cpu time spent up to now is 5.4 secs total energy = -302.13182241 Ry Harris-Foulkes estimate = -302.13190905 Ry estimated scf accuracy < 0.00020086 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-07, avg # of iterations = 3.0 total cpu time spent up to now is 6.3 secs total energy = -302.13186534 Ry Harris-Foulkes estimate = -302.13186702 Ry estimated scf accuracy < 0.00000588 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 2.0 total cpu time spent up to now is 7.3 secs total energy = -302.13186635 Ry Harris-Foulkes estimate = -302.13186664 Ry estimated scf accuracy < 0.00000059 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-09, avg # of iterations = 2.2 total cpu time spent up to now is 8.3 secs total energy = -302.13186643 Ry Harris-Foulkes estimate = -302.13186647 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-10, avg # of iterations = 2.0 total cpu time spent up to now is 9.3 secs total energy = -302.13186644 Ry Harris-Foulkes estimate = -302.13186644 Ry estimated scf accuracy < 2.9E-09 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-12, avg # of iterations = 3.2 total cpu time spent up to now is 10.3 secs total energy = -302.13186644 Ry Harris-Foulkes estimate = -302.13186644 Ry estimated scf accuracy < 9.3E-10 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-12, avg # of iterations = 2.2 total cpu time spent up to now is 11.2 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 -0.6800 -0.6800 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 < 3.6E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -103.76654994 Ry hartree contribution = 82.96219566 Ry xc contribution = -45.44573751 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 0.00656858 atom 2 type 2 force = 0.00000000 0.00000000 -0.00656858 atom 3 type 1 force = 0.00000000 0.00000000 0.00656858 atom 4 type 2 force = -0.00000000 -0.00000000 -0.00656858 Total force = 0.013137 Total SCF correction = 0.000010 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -38.19 -0.00000273 -0.00000000 0.00000000 -0.40 -0.00 0.00 -0.00000000 -0.00000273 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 : 1.66s CPU 0.84s WALL ( 1 calls) electrons : 20.54s CPU 10.28s WALL ( 1 calls) forces : 0.39s CPU 0.20s WALL ( 1 calls) stress : 0.92s CPU 0.46s WALL ( 1 calls) Called by init_run: wfcinit : 0.75s CPU 0.38s WALL ( 1 calls) potinit : 0.20s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 17.46s CPU 8.73s WALL ( 11 calls) sum_band : 2.77s CPU 1.39s WALL ( 11 calls) v_of_rho : 0.17s CPU 0.08s WALL ( 12 calls) mix_rho : 0.14s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.24s WALL ( 100 calls) cegterg : 15.65s CPU 7.83s WALL ( 44 calls) Called by sum_band: Called by *egterg: h_psi : 14.22s CPU 7.12s WALL ( 163 calls) g_psi : 0.14s CPU 0.07s WALL ( 115 calls) cdiaghg : 0.19s CPU 0.09s WALL ( 159 calls) Called by h_psi: add_vuspsi : 0.70s CPU 0.35s WALL ( 163 calls) General routines calbec : 0.88s CPU 0.44s WALL ( 183 calls) fft : 0.23s CPU 0.11s WALL ( 52 calls) fftw : 13.76s CPU 6.89s WALL ( 5374 calls) Parallel routines fft_scatter : 0.59s CPU 0.30s WALL ( 5426 calls) PWSCF : 23.70s CPU 11.86s WALL This run was terminated on: 14:37:11 22Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=