Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:35:56 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), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 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 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 2 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Estimated max dynamical RAM per process > 0.88MB Estimated total allocated dynamical RAM > 1.76MB Initial potential from superposition of free atoms starting charge 7.99774, renormalised to 8.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.16E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.0 secs total energy = -16.97731072 Ry Harris-Foulkes estimate = -17.00947061 Ry estimated scf accuracy < 0.07330317 Ry iteration # 2 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-04, avg # of iterations = 2.0 total cpu time spent up to now is 0.0 secs total energy = -16.98748546 Ry Harris-Foulkes estimate = -16.98977478 Ry estimated scf accuracy < 0.00534008 Ry iteration # 3 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-05, avg # of iterations = 2.5 total cpu time spent up to now is 0.1 secs total energy = -16.98876479 Ry Harris-Foulkes estimate = -16.98878222 Ry estimated scf accuracy < 0.00026538 Ry iteration # 4 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-06, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs total energy = -16.98877360 Ry Harris-Foulkes estimate = -16.98877707 Ry estimated scf accuracy < 0.00000662 Ry iteration # 5 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.28E-08, avg # of iterations = 3.0 total cpu time spent up to now is 0.1 secs total energy = -16.98877669 Ry Harris-Foulkes estimate = -16.98877688 Ry estimated scf accuracy < 0.00000029 Ry iteration # 6 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -16.98877678 Ry Harris-Foulkes estimate = -16.98877679 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs End of self-consistent calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 highest occupied level (ev): 4.6972 ! total energy = -16.98877678 Ry Harris-Foulkes estimate = -16.98877679 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 3.42291934 Ry hartree contribution = 1.56208776 Ry xc contribution = -4.83631795 Ry ewald contribution = -17.13746592 Ry convergence has been achieved in 7 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= -5.09 -0.00003460 -0.00000000 0.00000000 -5.09 -0.00 0.00 -0.00000000 -0.00003460 -0.00000000 -0.00 -5.09 -0.00 0.00000000 -0.00000000 -0.00003460 0.00 -0.00 -5.09 Writing output data file alas.save init_run : 0.03s CPU 0.03s WALL ( 1 calls) electrons : 0.02s CPU 0.02s WALL ( 1 calls) forces : 0.00s CPU 0.00s WALL ( 1 calls) stress : 0.00s CPU 0.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.02s CPU 0.01s WALL ( 8 calls) sum_band : 0.00s CPU 0.00s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.00s WALL ( 8 calls) mix_rho : 0.00s CPU 0.00s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.00s WALL ( 38 calls) cegterg : 0.01s CPU 0.01s WALL ( 16 calls) Called by sum_band: Called by *egterg: h_psi : 0.01s CPU 0.01s WALL ( 49 calls) g_psi : 0.00s CPU 0.00s WALL ( 31 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 45 calls) Called by h_psi: h_psi:pot : 0.01s CPU 0.01s WALL ( 49 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 49 calls) vloc_psi : 0.01s CPU 0.01s WALL ( 49 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 49 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 59 calls) fft : 0.00s CPU 0.00s WALL ( 38 calls) fftw : 0.00s CPU 0.01s WALL ( 454 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls) Parallel routines fft_scatter : 0.00s CPU 0.00s WALL ( 492 calls) PWSCF : 0.10s CPU 0.10s WALL This run was terminated on: 14:35:56 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=