Program PWSCF v.5.4.0 (svn rev. 12522) starts on 22Jun2016 at 12:35: 2 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 583 583 169 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 0.65 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 1.1 secs per-process dynamical memory: 21.5 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 2.4 secs total energy = -301.76816952 Ry Harris-Foulkes estimate = -302.53370703 Ry estimated scf accuracy < 1.02422760 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-03, avg # of iterations = 3.0 total cpu time spent up to now is 3.9 secs total energy = -302.05551148 Ry Harris-Foulkes estimate = -302.51310510 Ry estimated scf accuracy < 0.92725039 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-03, avg # of iterations = 2.5 negative rho (up, down): 7.166E-07 0.000E+00 total cpu time spent up to now is 5.2 secs total energy = -302.22933345 Ry Harris-Foulkes estimate = -302.23058380 Ry estimated scf accuracy < 0.00351090 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-06, avg # of iterations = 4.0 total cpu time spent up to now is 6.8 secs total energy = -302.23296457 Ry Harris-Foulkes estimate = -302.23346867 Ry estimated scf accuracy < 0.00128260 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-06, avg # of iterations = 1.8 total cpu time spent up to now is 7.9 secs total energy = -302.23297077 Ry Harris-Foulkes estimate = -302.23304629 Ry estimated scf accuracy < 0.00016502 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-07, avg # of iterations = 3.0 total cpu time spent up to now is 9.4 secs total energy = -302.23301977 Ry Harris-Foulkes estimate = -302.23302037 Ry estimated scf accuracy < 0.00000663 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-08, avg # of iterations = 2.0 total cpu time spent up to now is 10.7 secs total energy = -302.23302064 Ry Harris-Foulkes estimate = -302.23302070 Ry estimated scf accuracy < 0.00000243 Ry iteration # 8 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 3.0 total cpu time spent up to now is 12.0 secs total energy = -302.23302127 Ry Harris-Foulkes estimate = -302.23302134 Ry estimated scf accuracy < 0.00000015 Ry iteration # 9 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-10, avg # of iterations = 2.7 total cpu time spent up to now is 13.4 secs total energy = -302.23302003 Ry Harris-Foulkes estimate = -302.23302130 Ry estimated scf accuracy < 4.0E-10 Ry iteration # 10 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-12, avg # of iterations = 4.5 total cpu time spent up to now is 15.3 secs total energy = -302.23302130 Ry Harris-Foulkes estimate = -302.23302003 Ry estimated scf accuracy < 8.5E-10 Ry iteration # 11 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-12, avg # of iterations = 2.3 total cpu time spent up to now is 16.8 secs total energy = -302.23302130 Ry Harris-Foulkes estimate = -302.23302130 Ry estimated scf accuracy < 1.0E-10 Ry iteration # 12 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-13, avg # of iterations = 2.3 total cpu time spent up to now is 18.0 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 < 8.8E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -103.77987624 Ry hartree contribution = 82.83314931 Ry xc contribution = -45.40451972 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 0.00034465 atom 2 type 2 force = 0.00000000 0.00000000 -0.00034465 atom 3 type 1 force = 0.00000000 0.00000000 0.00034465 atom 4 type 2 force = 0.00000000 0.00000000 -0.00034465 Total force = 0.000689 Total SCF correction = 0.000003 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -51.77 -0.00030159 0.00000000 -0.00000000 -44.37 0.00 -0.00 0.00000000 -0.00030159 -0.00000000 0.00 -44.37 -0.00 0.00000000 0.00000000 -0.00045255 0.00 0.00 -66.57 Writing output data file gan.save init_run : 2.08s CPU 1.04s WALL ( 1 calls) electrons : 33.81s CPU 16.90s WALL ( 1 calls) forces : 0.44s CPU 0.22s WALL ( 1 calls) stress : 1.07s CPU 0.54s WALL ( 1 calls) Called by init_run: wfcinit : 1.16s CPU 0.58s WALL ( 1 calls) potinit : 0.20s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 28.99s CPU 14.49s WALL ( 12 calls) sum_band : 4.49s CPU 2.25s WALL ( 12 calls) v_of_rho : 0.18s CPU 0.09s WALL ( 13 calls) mix_rho : 0.15s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.76s CPU 0.38s WALL ( 162 calls) cegterg : 26.11s CPU 13.05s WALL ( 72 calls) Called by sum_band: Called by *egterg: h_psi : 23.70s CPU 11.85s WALL ( 277 calls) g_psi : 0.22s CPU 0.11s WALL ( 199 calls) cdiaghg : 0.35s CPU 0.17s WALL ( 271 calls) Called by h_psi: add_vuspsi : 1.13s CPU 0.56s WALL ( 277 calls) General routines calbec : 1.43s CPU 0.71s WALL ( 307 calls) fft : 0.23s CPU 0.12s WALL ( 56 calls) fftw : 23.50s CPU 11.56s WALL ( 8760 calls) Parallel routines fft_scatter : 0.76s CPU 0.48s WALL ( 8816 calls) PWSCF : 37.65s CPU 18.87s WALL This run was terminated on: 12:35:21 22Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=