Hi, I am getting the above error for the below given input. I have tried changing various convergence parameters and tried different PP, as well. I have changed the diagonalization scheme as well, but nothing works. Is the problem with memory? is the problem in storage?
pwscf.in file: &CONTROL calculation = 'vc-relax' etot_conv_thr = 1.0000000000d-04 forc_conv_thr = 1.0000000000d-04 outdir = './out/' prefix = 'GeO' pseudo_dir = './' tprnfor = .true. tstress = .true. verbosity = 'high' / &SYSTEM degauss = 1.4699723600d-02 ecutrho = 5.6000000000d+02 ecutwfc = 7.0000000000d+01 ibrav = 0 nat = 10 nosym = .false. ntyp = 2 occupations = 'smearing' smearing = 'cold' / &ELECTRONS diagonalization = 'cg' conv_thr = 2.0000000000d-09 electron_maxstep = 80 mixing_beta = 4.0000000000d-01 / &ions / &cell cell_dofree='ibrav' / ATOMIC_SPECIES Ga 69.723 Ga.pbe-dn-kjpaw_psl.1.0.0.UPF O 15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS crystal Ga 0.4471966475 0.0000000011 0.6859179080 Ga 0.4700406687 0.5000000006 0.2052389384 Ga 0.5528033290 0.0000000011 0.3140819491 Ga 0.5299593078 0.5000000006 0.7947609187 O 0.4986323370 0.0000000011 0.2564910047 O 0.4421339927 0.5000000006 0.4357060552 O 0.4454990012 0.5000000006 0.8910470270 O 0.5013676996 0.0000000011 0.7435090276 O 0.5578659903 0.5000000006 0.5642939771 O 0.5545010086 0.5000000006 0.1089530053 K_POINTS automatic 1 11 6 0 0 0 CELL_PARAMETERS angstrom 37.3573379517 0.0000000000 0.0000000000 0.0000000000 3.0829679966 0.0000000000 -1.3900632723 0.0000000000 5.7093698156 The output looks like follows: iteration # 14 ecut= 70.00 Ry beta= 0.40 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 362 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 167615 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged ethr = 5.11E-07, avg # of iterations = 3.9 negative rho (up, down): 2.218E-04 0.000E+00 total cpu time spent up to now is 2972.6 secs WARNING: integrated charge= 87.99995884, expected= 88.00000000 total energy = -1362.09202471 Ry estimated scf accuracy < 0.00383285 Ry iteration # 15 ecut= 70.00 Ry beta= 0.40 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 362 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 167615 MiB available memory on the node where the printing process lives ------------------ ethr = 5.11E-07, avg # of iterations = 3.6 negative rho (up, down): 2.213E-04 0.000E+00 total cpu time spent up to now is 2995.8 secs WARNING: integrated charge= 87.99994787, expected= 88.00000000 total energy = -1362.09196168 Ry estimated scf accuracy < 0.00285417 Ry iteration # 16 ecut= 70.00 Ry beta= 0.40 CG style diagonalization ---- Real-time Memory Report at c_bands before calling an iterative solver 362 MiB given to the printing process from OS 0 MiB allocation reported by mallinfo(arena+hblkhd) 167616 MiB available memory on the node where the printing process lives ------------------ c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.11E-07, avg # of iterations = 3.4 Best, Eesha
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