<HTML><BODY><div> </div><div><div>Dear users and developers, <div><div>&CONTROL</div><div> calculation = 'relax'</div><div> etot_conv_thr = 6.0000000000d-05</div><div> forc_conv_thr = 1.0000000000d-04</div><div> outdir = './out/'</div><div> prefix = 'aiida'</div><div> pseudo_dir = './pseudo/'</div><div> tprnfor = .true.</div><div> tstress = .true.</div><div> verbosity = 'high'</div><div> tprnfor = .true.</div><div> tstress = .true.</div><div> verbosity = 'high'</div><div> tefield = .true.</div><div> dipfield = .true.</div><div> wf_collect = .true.</div><div> !max_seconds = 64800</div><div>/</div><div>&SYSTEM</div><div> degauss = 0.02</div><div> ecutrho = 5.0000000000d+02</div><div> ecutwfc = 5.0000000000d+01</div><div> ibrav = 0</div><div> nat = 192</div><div> !nosym = .true.</div><div> !nspin = 2</div><div> ntyp = 2</div><div> occupations = 'smearing'</div><div> smearing = 'gaussian'</div><div> vdw_corr = 'dft-D3'</div><div> edir = 3</div><div> emaxpos = 0.85</div><div> eopreg = 0.0357419858</div><div> eamp = 0.0</div><div>/</div><div>&ELECTRONS</div><div> !conv_thr = 1.2000000000d-09</div><div> electron_maxstep = 300</div><div> mixing_beta = 4.0000000000d-01</div><div>/</div><div>&ions</div><div>/</div><div>&cell</div><div>/</div><div>ATOMIC_SPECIES</div><div>O 15.9994 O.pbesol-n-kjpaw_psl.0.1.UPF</div><div>Ti 47.867 ti_pbesol_v1.4.uspp.F.UPF</div><div>ATOMIC_POSITIONS crystal</div><div>O 0.0000000000 0.0000000000 0.0000000000 0 0 0</div><div>O 0.0000000000 0.2500000000 0.0000000000 0 0 0</div><div>O 0.0000000000 0.5000000000 0.0000000000 0 0 0</div><div>O 0.0000000000 0.7500000000 0.0000000000 0 0 0</div><div>O 0.2500000000 0.0000000000 0.0000000000 0 0 0</div><div>O 0.2500000000 0.2500000000 0.0000000000 0 0 0</div><div>O 0.2500000000 0.5000000000 0.0000000000 0 0 0</div><div>O 0.2500000000 0.7500000000 0.0000000000 0 0 0</div><div>O 0.5000000000 0.0000000000 0.0000000000 0 0 0</div><div>O 0.5000000000 0.2500000000 0.0000000000 0 0 0</div><div>O 0.5000000000 0.5000000000 0.0000000000 0 0 0</div><div>O 0.5000000000 0.7500000000 0.0000000000 0 0 0</div><div>O 0.7500000000 0.0000000000 0.0000000000 0 0 0</div><div>O 0.7500000000 0.2500000000 0.0000000000 0 0 0</div><div>O 0.7500000000 0.5000000000 0.0000000000 0 0 0</div><div>O 0.7500000000 0.7500000000 0.0000000000 0 0 0</div><div>Ti 0.8750000000 0.0000000000 0.0145140000 0 0 0</div><div>Ti 0.8750000000 0.2500000000 0.0145140000 0 0 0</div><div>Ti 0.8750000000 0.5000000000 0.0145140000 0 0 0</div><div>Ti 0.8750000000 0.7500000000 0.0145140000 0 0 0</div><div>Ti 0.1250000000 0.0000000000 0.0145140000 0 0 0</div><div>Ti 0.1250000000 0.2500000000 0.0145140000 0 0 0</div><div>Ti 0.1250000000 0.5000000000 0.0145140000 0 0 0</div><div>Ti 0.1250000000 0.7500000000 0.0145140000 0 0 0</div><div>Ti 0.3750000000 0.0000000000 0.0145140000 0 0 0</div><div>Ti 0.3750000000 0.2500000000 0.0145140000 0 0 0</div><div>Ti 0.3750000000 0.5000000000 0.0145140000 0 0 0</div><div>Ti 0.3750000000 0.7500000000 0.0145140000 0 0 0</div><div>Ti 0.6250000000 0.0000000000 0.0145140000 0 0 0</div><div>Ti 0.6250000000 0.2500000000 0.0145140000 0 0 0</div><div>Ti 0.6250000000 0.5000000000 0.0145140000 0 0 0</div><div>Ti 0.6250000000 0.7500000000 0.0145140000 0 0 0</div><div>O 0.1250000000 0.1250000000 0.0290280000 0 0 0</div><div>O 0.1250000000 0.3750000000 0.0290280000 0 0 0</div><div>O 0.1250000000 0.6250000000 0.0290280000 0 0 0</div><div>O 0.1250000000 0.8750000000 0.0290280000 0 0 0</div><div>O 0.3750000000 0.1250000000 0.0290280000 0 0 0</div><div>O 0.3750000000 0.3750000000 0.0290280000 0 0 0</div><div>O 0.3750000000 0.6250000000 0.0290280000 0 0 0</div><div>O 0.3750000000 0.8750000000 0.0290280000 0 0 0</div><div>O 0.6250000000 0.1250000000 0.0290280000 0 0 0</div><div>O 0.6250000000 0.3750000000 0.0290280000 0 0 0</div><div>O 0.6250000000 0.6250000000 0.0290280000 0 0 0</div><div>O 0.6250000000 0.8750000000 0.0290280000 0 0 0</div><div>O 0.8750000000 0.1250000000 0.0290280000 0 0 0</div><div>O 0.8750000000 0.3750000000 0.0290280000 0 0 0</div><div>O 0.8750000000 0.6250000000 0.0290280000 0 0 0</div><div>O 0.8750000000 0.8750000000 0.0290280000 0 0 0</div><div>O 0.8750000000 0.0000000000 0.0853770000 0 0 0</div><div>O 0.8750000000 0.2500000000 0.0853770000 0 0 0</div><div>O 0.8750000000 0.5000000000 0.0853770000 0 0 0</div><div>O 0.8750000000 0.7500000000 0.0853770000 0 0 0</div><div>O 0.1250000000 0.0000000000 0.0853770000 0 0 0</div><div>O 0.1250000000 0.2500000000 0.0853770000 0 0 0</div><div>O 0.1250000000 0.5000000000 0.0853770000 0 0 0</div><div>O 0.1250000000 0.7500000000 0.0853770000 0 0 0</div><div>O 0.3750000000 0.0000000000 0.0853770000 0 0 0</div><div>O 0.3750000000 0.2500000000 0.0853770000 0 0 0</div><div>O 0.3750000000 0.5000000000 0.0853770000 0 0 0</div><div>O 0.3750000000 0.7500000000 0.0853770000 0 0 0</div><div>O 0.6250000000 0.0000000000 0.0853770000 0 0 0</div><div>O 0.6250000000 0.2500000000 0.0853770000 0 0 0</div><div>O 0.6250000000 0.5000000000 0.0853770000 0 0 0</div><div>O 0.6250000000 0.7500000000 0.0853770000 0 0 0</div><div>Ti 0.1250000000 0.1250000000 0.0998910000 0 0 0</div><div>Ti 0.1250000000 0.3750000000 0.0998910000 0 0 0</div><div>Ti 0.1250000000 0.6250000000 0.0998910000 0 0 0</div><div>Ti 0.1250000000 0.8750000000 0.0998910000 0 0 0</div><div>Ti 0.3750000000 0.1250000000 0.0998910000 0 0 0</div><div>Ti 0.3750000000 0.3750000000 0.0998910000 0 0 0</div><div>Ti 0.3750000000 0.6250000000 0.0998910000 0 0 0</div><div>Ti 0.3750000000 0.8750000000 0.0998910000 0 0 0</div><div>Ti 0.6250000000 0.1250000000 0.0998910000 0 0 0</div><div>Ti 0.6250000000 0.3750000000 0.0998910000 0 0 0</div><div>Ti 0.6250000000 0.6250000000 0.0998910000 0 0 0</div><div>Ti 0.6250000000 0.8750000000 0.0998910000 0 0 0</div><div>Ti 0.8750000000 0.1250000000 0.0998910000 0 0 0</div><div>Ti 0.8750000000 0.3750000000 0.0998910000 0 0 0</div><div>Ti 0.8750000000 0.6250000000 0.0998910000 0 0 0</div><div>Ti 0.8750000000 0.8750000000 0.0998910000 0 0 0</div><div>O 0.0000000000 0.1250000000 0.1144060000 0 0 0</div><div>O 0.0000000000 0.3750000000 0.1144060000 0 0 0</div><div>O 0.0000000000 0.6250000000 0.1144060000 0 0 0</div><div>O 0.0000000000 0.8750000000 0.1144060000 0 0 0</div><div>O 0.2500000000 0.1250000000 0.1144060000 0 0 0</div><div>O 0.2500000000 0.3750000000 0.1144060000 0 0 0</div><div>O 0.2500000000 0.6250000000 0.1144060000 0 0 0</div><div>O 0.2500000000 0.8750000000 0.1144060000 0 0 0</div><div>O 0.5000000000 0.1250000000 0.1144060000 0 0 0</div><div>O 0.5000000000 0.3750000000 0.1144060000 0 0 0</div><div>O 0.5000000000 0.6250000000 0.1144060000 0 0 0</div><div>O 0.5000000000 0.8750000000 0.1144060000 0 0 0</div><div>O 0.7500000000 0.1250000000 0.1144060000 0 0 0</div><div>O 0.7500000000 0.3750000000 0.1144060000 0 0 0</div><div>O 0.7500000000 0.6250000000 0.1144060000 0 0 0</div><div>O 0.7500000000 0.8750000000 0.1144060000 0 0 0</div><div>O 0.1250000000 0.1250000000 0.1707550000 1 1 1</div><div>O 0.1250000000 0.3750000000 0.1707550000 1 1 1</div><div>O 0.1250000000 0.6250000000 0.1707550000 1 1 1</div><div>O 0.1250000000 0.8750000000 0.1707550000 1 1 1</div><div>O 0.3750000000 0.1250000000 0.1707550000 1 1 1</div><div>O 0.3750000000 0.3750000000 0.1707550000 1 1 1</div><div>O 0.3750000000 0.6250000000 0.1707550000 1 1 1</div><div>O 0.3750000000 0.8750000000 0.1707550000 1 1 1</div><div>O 0.6250000000 0.1250000000 0.1707550000 1 1 1</div><div>O 0.6250000000 0.3750000000 0.1707550000 1 1 1</div><div>O 0.6250000000 0.6250000000 0.1707550000 1 1 1</div><div>O 0.6250000000 0.8750000000 0.1707550000 1 1 1</div><div>O 0.8750000000 0.1250000000 0.1707550000 1 1 1</div><div>O 0.8750000000 0.3750000000 0.1707550000 1 1 1</div><div>O 0.8750000000 0.6250000000 0.1707550000 1 1 1</div><div>O 0.8750000000 0.8750000000 0.1707550000 1 1 1</div><div>Ti 0.0000000000 0.1250000000 0.1852690000 1 1 1</div><div>Ti 0.0000000000 0.3750000000 0.1852690000 1 1 1</div><div>Ti 0.0000000000 0.6250000000 0.1852690000 1 1 1</div><div>Ti 0.0000000000 0.8750000000 0.1852690000 1 1 1</div><div>Ti 0.2500000000 0.1250000000 0.1852690000 1 1 1</div><div>Ti 0.2500000000 0.3750000000 0.1852690000 1 1 1</div><div>Ti 0.2500000000 0.6250000000 0.1852690000 1 1 1</div><div>Ti 0.2500000000 0.8750000000 0.1852690000 1 1 1</div><div>Ti 0.5000000000 0.1250000000 0.1852690000 1 1 1</div><div>Ti 0.5000000000 0.3750000000 0.1852690000 1 1 1</div><div>Ti 0.5000000000 0.6250000000 0.1852690000 1 1 1</div><div>Ti 0.5000000000 0.8750000000 0.1852690000 1 1 1</div><div>Ti 0.7500000000 0.1250000000 0.1852690000 1 1 1</div><div>Ti 0.7500000000 0.3750000000 0.1852690000 1 1 1</div><div>Ti 0.7500000000 0.6250000000 0.1852690000 1 1 1</div><div>Ti 0.7500000000 0.8750000000 0.1852690000 1 1 1</div><div>O 0.0000000000 0.0000000000 0.1997830000 1 1 1</div><div>O 0.0000000000 0.2500000000 0.1997830000 1 1 1</div><div>O 0.0000000000 0.5000000000 0.1997830000 1 1 1</div><div>O 0.0000000000 0.7500000000 0.1997830000 1 1 1</div><div>O 0.2500000000 0.0000000000 0.1997830000 1 1 1</div><div>O 0.2500000000 0.2500000000 0.1997830000 1 1 1</div><div>O 0.2500000000 0.5000000000 0.1997830000 1 1 1</div><div>O 0.2500000000 0.7500000000 0.1997830000 1 1 1</div><div>O 0.5000000000 0.0000000000 0.1997830000 1 1 1</div><div>O 0.5000000000 0.2500000000 0.1997830000 1 1 1</div><div>O 0.5000000000 0.5000000000 0.1997830000 1 1 1</div><div>O 0.5000000000 0.7500000000 0.1997830000 1 1 1</div><div>O 0.7500000000 0.0000000000 0.1997830000 1 1 1</div><div>O 0.7500000000 0.2500000000 0.1997830000 1 1 1</div><div>O 0.7500000000 0.5000000000 0.1997830000 1 1 1</div><div>O 0.7500000000 0.7500000000 0.1997830000 1 1 1</div><div>O 0.0000000000 0.1250000000 0.2561320000 1 1 1</div><div>O 0.0000000000 0.3750000000 0.2561320000 1 1 1</div><div>O 0.0000000000 0.6250000000 0.2561320000 1 1 1</div><div>O 0.0000000000 0.8750000000 0.2561320000 1 1 1</div><div>O 0.2500000000 0.1250000000 0.2561320000 1 1 1</div><div>O 0.2500000000 0.3750000000 0.2561320000 1 1 1</div><div>O 0.2500000000 0.6250000000 0.2561320000 1 1 1</div><div>O 0.2500000000 0.8750000000 0.2561320000 1 1 1</div><div>O 0.5000000000 0.1250000000 0.2561320000 1 1 1</div><div>O 0.5000000000 0.3750000000 0.2561320000 1 1 1</div><div>O 0.5000000000 0.6250000000 0.2561320000 1 1 1</div><div>O 0.5000000000 0.8750000000 0.2561320000 1 1 1</div><div>O 0.7500000000 0.1250000000 0.2561320000 1 1 1</div><div>O 0.7500000000 0.3750000000 0.2561320000 1 1 1</div><div>O 0.7500000000 0.6250000000 0.2561320000 1 1 1</div><div>O 0.7500000000 0.8750000000 0.2561320000 1 1 1</div><div>Ti 0.0000000000 0.0000000000 0.2706460000 1 1 1</div><div>Ti 0.0000000000 0.2500000000 0.2706460000 1 1 1</div><div>Ti 0.0000000000 0.5000000000 0.2706460000 1 1 1</div><div>Ti 0.0000000000 0.7500000000 0.2706460000 1 1 1</div><div>Ti 0.2500000000 0.0000000000 0.2706460000 1 1 1</div><div>Ti 0.2500000000 0.2500000000 0.2706460000 1 1 1</div><div>Ti 0.2500000000 0.5000000000 0.2706460000 1 1 1</div><div>Ti 0.2500000000 0.7500000000 0.2706460000 1 1 1</div><div>Ti 0.5000000000 0.0000000000 0.2706460000 1 1 1</div><div>Ti 0.5000000000 0.2500000000 0.2706460000 1 1 1</div><div>Ti 0.5000000000 0.5000000000 0.2706460000 1 1 1</div><div>Ti 0.5000000000 0.7500000000 0.2706460000 1 1 1</div><div>Ti 0.7500000000 0.0000000000 0.2706460000 1 1 1</div><div>Ti 0.7500000000 0.2500000000 0.2706460000 1 1 1</div><div>Ti 0.7500000000 0.5000000000 0.2706460000 1 1 1</div><div>Ti 0.7500000000 0.7500000000 0.2706460000 1 1 1</div><div>O 0.8750000000 0.0000000000 0.2851600000 1 1 1</div><div>O 0.8750000000 0.2500000000 0.2851600000 1 1 1</div><div>O 0.8750000000 0.5000000000 0.2851600000 1 1 1</div><div>O 0.8750000000 0.7500000000 0.2851600000 1 1 1</div><div>O 0.1250000000 0.0000000000 0.2851600000 1 1 1</div><div>O 0.1250000000 0.2500000000 0.2851600000 1 1 1</div><div>O 0.1250000000 0.5000000000 0.2851600000 1 1 1</div><div>O 0.1250000000 0.7500000000 0.2851600000 1 1 1</div><div>O 0.3750000000 0.0000000000 0.2851600000 1 1 1</div><div>O 0.3750000000 0.2500000000 0.2851600000 1 1 1</div><div>O 0.3750000000 0.5000000000 0.2851600000 1 1 1</div><div>O 0.3750000000 0.7500000000 0.2851600000 1 1 1</div><div>O 0.6250000000 0.0000000000 0.2851600000 1 1 1</div><div>O 0.6250000000 0.2500000000 0.2851600000 1 1 1</div><div>O 0.6250000000 0.5000000000 0.2851600000 1 1 1</div><div>O 0.6250000000 0.7500000000 0.2851600000 1 1 1</div><div>K_POINTS automatic</div><div>3 3 2 0 0 0</div><div>CELL_PARAMETERS angstrom</div><div> 15.0734840000 0.0000000000 0.0000000000</div><div> 0.0000000000 15.0734840000 0.0000000000</div><div> 0.0000000000 0.0000000000 27.9783000000</div></div><div> </div></div><div> </div><div>I have problem with calculation, it stops after 2nd iteration with message: <div><div>iteration # 2 ecut= 50.00 Ry beta= 0.40</div><div> Davidson diagonalization with overlap</div></div><div> </div><div><div>---- Real-time Memory Report at c_bands before calling an iterative solver</div><div> 3039 MiB given to the printing process from OS</div><div> 1923 MiB allocation reported by mallinfo(arena+hblkhd)</div><div> 63989 MiB available memory on the node where the printing process lives</div><div>------------------</div></div></div><div>Is there any solutions, like parallelization by k points or G-vectors, npools,ndiag<div><div>#SBATCH --nodes=1</div><div>#SBATCH -n 56<div><div>export MKL_NUM_THREADS=1</div><div>export OMP_NUM_THREADS=1<br>128 gb RAM 48 streams</div></div> </div></div></div><div> </div><div>Bes regards,</div></div><div>--<br>Vorobyev Stepan<br>ITMO university , Infochemistry science centre</div></BODY></HTML>