Program PWSCF v.6.1 starts on 28Jan2018 at 4:17:38 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 Parallel version (MPI & OpenMP), running on 4 processor cores Number of MPI processes: 4 Threads/MPI process: 1 R & G space division: proc/nbgrp/npool/nimage = 4 Reading input from espresso.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 file Ga.rel-pbe-dn-rrkjus_psl.0.2.UPF: wavefunction(s) 4S 3D 3D renormalized 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 447 201 60 24921 7377 1180 Max 448 202 61 24930 7380 1182 Sum 1789 805 241 99695 29515 4723 Title: try(SCF) bravais-lattice index = 4 lattice parameter (alat) = 6.0101 a.u. unit-cell volume = 305.4127 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 720.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.010085 celldm(2)= 0.000000 celldm(3)= 1.624481 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 1.624481 ) 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 0.615581 ) PseudoPot. # 1 for Ga read from file: /home/anik/.burai/.pseudopot/Ga.rel-pbe-dn-rrkjus_psl.0.2.UPF MD5 check sum: e1e7e7b1e625f5feec3e97805bf7c88d Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /home/anik/.burai/.pseudopot/N.rel-pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: 2851a75c782bea3a5a8ae4552b0eaa35 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ga 13.00 69.72300 Ga( 1.00) N 5.00 14.00674 N( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Ga tau( 1) = ( -0.0000500 0.5773793 0.0000000 ) 2 Ga tau( 2) = ( 0.5000500 0.2886464 0.8122406 ) 3 N tau( 3) = ( -0.0000500 0.5773793 0.6091806 ) 4 N tau( 4) = ( 0.5000500 0.2886464 1.4214212 ) number of k points= 301 gaussian smearing, width (Ry)= 0.0100 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 99695 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 29515 G-vectors FFT dimensions: ( 36, 36, 60) Estimated max dynamical RAM per process > 431.54MB Estimated total allocated dynamical RAM > 1726.17MB Initial potential from superposition of free atoms starting charge 35.99456, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 93.6 secs per-process dynamical memory: 440.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 322.7 secs total energy = -385.50813165 Ry Harris-Foulkes estimate = -386.29936523 Ry estimated scf accuracy < 1.06947665 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-03, avg # of iterations = 3.3 total cpu time spent up to now is 623.4 secs total energy = -385.79719371 Ry Harris-Foulkes estimate = -386.34043941 Ry estimated scf accuracy < 1.12965835 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-03, avg # of iterations = 3.0 total cpu time spent up to now is 882.7 secs total energy = -386.00870278 Ry Harris-Foulkes estimate = -386.00908698 Ry estimated scf accuracy < 0.00321376 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.93E-06, avg # of iterations = 4.9 total cpu time spent up to now is 1318.1 secs total energy = -386.00986641 Ry Harris-Foulkes estimate = -386.00998011 Ry estimated scf accuracy < 0.00025761 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-07, avg # of iterations = 2.2 total cpu time spent up to now is 1570.3 secs total energy = -386.00990134 Ry Harris-Foulkes estimate = -386.00990177 Ry estimated scf accuracy < 0.00000520 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-08, avg # of iterations = 3.3 total cpu time spent up to now is 1888.6 secs total energy = -386.00990404 Ry Harris-Foulkes estimate = -386.00990439 Ry estimated scf accuracy < 0.00000114 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-09, avg # of iterations = 1.7 total cpu time spent up to now is 2112.6 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 10.9895 ev ! total energy = -386.00990394 Ry Harris-Foulkes estimate = -386.00990411 Ry estimated scf accuracy < 0.00000022 Ry The total energy is the sum of the following terms: one-electron contribution = -164.72847892 Ry hartree contribution = 121.26167669 Ry xc contribution = -108.56339478 Ry ewald contribution = -233.97970694 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file espresso.save init_run : 85.98s CPU 92.69s WALL ( 1 calls) electrons : 1828.92s CPU 2018.98s WALL ( 1 calls) Called by init_run: wfcinit : 83.86s CPU 90.31s WALL ( 1 calls) potinit : 0.34s CPU 0.35s WALL ( 1 calls) Called by electrons: c_bands : 1596.06s CPU 1765.16s WALL ( 7 calls) sum_band : 227.13s CPU 247.16s WALL ( 7 calls) v_of_rho : 0.58s CPU 0.60s WALL ( 8 calls) newd : 5.41s CPU 6.38s WALL ( 8 calls) mix_rho : 0.19s CPU 0.19s WALL ( 7 calls) Called by c_bands: init_us_2 : 4.17s CPU 4.80s WALL ( 4515 calls) cegterg : 1555.67s CPU 1718.43s WALL ( 2107 calls) Called by sum_band: sum_band:bec : 12.25s CPU 12.62s WALL ( 2107 calls) addusdens : 4.92s CPU 5.86s WALL ( 7 calls) Called by *egterg: h_psi : 926.84s CPU 1027.73s WALL ( 8659 calls) s_psi : 158.16s CPU 164.28s WALL ( 8659 calls) g_psi : 1.94s CPU 2.03s WALL ( 6251 calls) cdiaghg : 78.49s CPU 83.21s WALL ( 8358 calls) Called by h_psi: h_psi:pot : 924.18s CPU 1024.83s WALL ( 8659 calls) h_psi:calbec : 167.34s CPU 181.97s WALL ( 8659 calls) vloc_psi : 601.52s CPU 681.28s WALL ( 8659 calls) add_vuspsi : 155.25s CPU 161.52s WALL ( 8659 calls) General routines calbec : 227.09s CPU 245.64s WALL ( 10766 calls) fft : 0.72s CPU 0.90s WALL ( 232 calls) ffts : 0.04s CPU 0.05s WALL ( 60 calls) fftw : 575.38s CPU 658.23s WALL ( 1208052 calls) interpolate : 0.24s CPU 0.26s WALL ( 60 calls) Parallel routines fft_scatter : 113.14s CPU 167.21s WALL ( 1208344 calls) PWSCF : 32m 0.38s CPU 35m19.25s WALL This run was terminated on: 4:52:57 28Jan2018 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=