Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13: 5: 8 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 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 37 37 15 309 309 76 Max 38 38 16 312 312 77 Sum 151 151 61 1243 1243 307 bravais-lattice index = 2 lattice parameter (alat) = 10.5750 a.u. unit-cell volume = 295.6522 (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 = 10.0000 Ry charge density cutoff = 40.0000 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)= 10.575000 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= 10 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 Dense grid: 1243 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 0.24Mb Estimated total allocated dynamical RAM > 0.96Mb 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: 3.8 Mb Self-consistent Calculation iteration # 1 ecut= 10.00 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 = 7.72E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs total energy = -16.88549481 Ry Harris-Foulkes estimate = -16.90694988 Ry estimated scf accuracy < 0.06146394 Ry iteration # 2 ecut= 10.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -16.89216463 Ry Harris-Foulkes estimate = -16.89412056 Ry estimated scf accuracy < 0.00504622 Ry iteration # 3 ecut= 10.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -16.89311584 Ry Harris-Foulkes estimate = -16.89315916 Ry estimated scf accuracy < 0.00031157 Ry iteration # 4 ecut= 10.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-06, avg # of iterations = 1.2 total cpu time spent up to now is 0.1 secs total energy = -16.89313179 Ry Harris-Foulkes estimate = -16.89313420 Ry estimated scf accuracy < 0.00000518 Ry iteration # 5 ecut= 10.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-08, avg # of iterations = 3.1 total cpu time spent up to now is 0.1 secs total energy = -16.89313482 Ry Harris-Foulkes estimate = -16.89313603 Ry estimated scf accuracy < 0.00000221 Ry iteration # 6 ecut= 10.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 165 PWs) bands (ev): -6.7201 3.6323 4.7967 4.7967 k =-0.3750 0.3750-0.1250 ( 157 PWs) bands (ev): -5.8919 1.0582 3.2885 4.4802 k = 0.3750-0.3750 0.6250 ( 158 PWs) bands (ev): -5.1943 -0.4859 3.2823 3.8706 k = 0.1250-0.1250 0.3750 ( 160 PWs) bands (ev): -6.2794 2.1983 4.0713 4.1316 k =-0.1250 0.6250 0.1250 ( 155 PWs) bands (ev): -5.4839 0.8268 2.9808 3.3356 k = 0.6250-0.1250 0.8750 ( 158 PWs) bands (ev): -4.7238 -0.1496 1.6753 2.7187 k = 0.3750 0.1250 0.6250 ( 158 PWs) bands (ev): -5.2649 0.1959 2.3927 3.5960 k =-0.1250-0.8750 0.1250 ( 162 PWs) bands (ev): -4.7816 -0.2454 2.2804 2.9207 k =-0.3750 0.3750 0.3750 ( 153 PWs) bands (ev): -5.5854 0.0197 4.2393 4.2393 k = 0.3750-0.3750 1.1250 ( 160 PWs) bands (ev): -4.9463 -0.1900 1.7578 3.6105 highest occupied level (ev): 4.7967 ! total energy = -16.89313520 Ry Harris-Foulkes estimate = -16.89313520 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 3.38129121 Ry hartree contribution = 1.53615087 Ry xc contribution = -4.79465391 Ry ewald contribution = -17.01592337 Ry convergence has been achieved in 6 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= -96.85 -0.00065837 0.00000000 0.00000000 -96.85 0.00 0.00 0.00000000 -0.00065837 -0.00000000 0.00 -96.85 -0.00 -0.00000000 -0.00000000 -0.00065837 -0.00 -0.00 -96.85 Writing output data file alas.save init_run : 0.02s CPU 0.02s WALL ( 1 calls) electrons : 0.05s CPU 0.06s WALL ( 1 calls) forces : 0.00s CPU 0.00s WALL ( 1 calls) stress : 0.01s CPU 0.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.04s CPU 0.05s WALL ( 7 calls) sum_band : 0.01s CPU 0.01s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.00s WALL ( 170 calls) cegterg : 0.04s CPU 0.04s WALL ( 70 calls) Called by sum_band: Called by *egterg: h_psi : 0.01s CPU 0.03s WALL ( 213 calls) g_psi : 0.00s CPU 0.00s WALL ( 133 calls) cdiaghg : 0.02s CPU 0.01s WALL ( 193 calls) Called by h_psi: h_psi:pot : 0.01s CPU 0.03s WALL ( 213 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 213 calls) vloc_psi : 0.00s CPU 0.03s WALL ( 213 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 213 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 263 calls) fft : 0.00s CPU 0.00s WALL ( 34 calls) fftw : 0.00s CPU 0.03s WALL ( 1980 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) Parallel routines fft_scatter : 0.00s CPU 0.01s WALL ( 2014 calls) PWSCF : 0.18s CPU 0.19s WALL This run was terminated on: 13: 5: 8 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=