The differences you find are very small. Nothing to worry about in my opinion.
By the way: Davidson diagonalization is typically faster than CG; do not specify incompatible options in K_POINTS (gamma or automatic, not both; gamma should be used unless you have a good reason not to) Paolo Il 28/dic/2016 01:46 PM, "Pablo García Risueño" <[email protected]> ha scritto: > > Dear Espresso community > > I have one problem that is important for me; it is somewhat surprising. I run geometry optimization (relax) calculations with pw.x with identical input files, and I obtain rather different final coordinates. The problem does not happen if ecutwfc is 30, but it does appear for cutoffs of 60, 80 or 90. Below one can see the exact input file, and examples of the difference between the final coordinates for both runs (both run with identical input) for given cutoffs. > > Could anybody give me a clue on the origin of the problem, and how to solve it? > > Thank you very much. Best regards. > > > > Input file: > > > > &CONTROL > > calculation = 'relax', > > restart_mode = 'from_scratch', > > prefix='', > > outdir = './', > > pseudo_dir = '/path_xxx/PP/', > > forc_conv_thr = 1.0D-6 , > > etot_conv_thr = 1.0D-8 , > > / > > &system > > ibrav = 0, a=18.0, > > nat= 26, ntyp= 2, > > ecutwfc = 30d0, > > nbnd = 100, > > / > > &electrons > > conv_thr = 1.0e-9, > > mixing_beta = 0.7, > > mixing_mode = 'plain', > > diagonalization = 'cg' > > / > > &IONS > > / > > > > ATOMIC_SPECIES > > C 12.0107 C.pz-vbc.UPF > > H 1.007825035 H.pz-vbc.UPF > > > > ATOMIC_POSITIONS { angstrom } > > C 8.891700e+00 8.891700e+00 8.891700e+00 > > C 9.783400e+00 9.783400e+00 8.000000e+00 > > C 9.783400e+00 8.000000e+00 9.783400e+00 > > C 8.000000e+00 9.783400e+00 9.783400e+00 > > C 8.891700e+00 1.067510e+01 1.067510e+01 > > C 1.067510e+01 1.067510e+01 8.891700e+00 > > C 1.067510e+01 8.891700e+00 1.067510e+01 > > C 9.783400e+00 1.156680e+01 9.783400e+00 > > C 9.783400e+00 9.783400e+00 1.156680e+01 > > C 1.156680e+01 9.783400e+00 9.783400e+00 > > H 8.391700e+00 8.391700e+00 8.391700e+00 > > H 7.500000e+00 1.028340e+01 9.283400e+00 > > H 7.500000e+00 9.283400e+00 1.028340e+01 > > H 9.283400e+00 1.028340e+01 7.500000e+00 > > H 1.028340e+01 9.283400e+00 7.500000e+00 > > H 9.283400e+00 7.500000e+00 1.028340e+01 > > H 1.028340e+01 7.500000e+00 9.283400e+00 > > H 9.283400e+00 1.206680e+01 9.283400e+00 > > H 1.206680e+01 9.283400e+00 9.283400e+00 > > H 9.283400e+00 9.283400e+00 1.206680e+01 > > H 8.391700e+00 1.117510e+01 1.117510e+01 > > H 1.117510e+01 1.117510e+01 8.391700e+00 > > H 1.117510e+01 8.391700e+00 1.117510e+01 > > H 1.028340e+01 1.206680e+01 1.028340e+01 > > H 1.028340e+01 1.028340e+01 1.206680e+01 > > H 1.206680e+01 1.028340e+01 1.028340e+01 > > > > > > CELL_PARAMETERS {cubic} > > 1.00 0.00 0.00 > > 0.00 1.00 0.00 > > 0.00 0.00 1.00 > > > > K_POINTS {gamma} {automatic} > > 1 1 1 0 0 0 > > > > > > The program is run with > > > > mpirun -np 32 /path_xxx/pw.x > > > > Final coordinates: The first two rows for ecutwfc=30 for two runs with identical input are: > > ATOMIC_POSITIONS (angstrom) > C 8.898432121 8.898432121 8.898432121 > C 9.783306562 9.783306562 8.019670107 > > ATOMIC_POSITIONS (angstrom) > C 8.898432121 8.898432121 8.898432121 > C 9.783306562 9.783306562 8.019670109 > > > Final coordinates: The first two rows for ecutwfc=60 for two runs with identical input are: > > ATOMIC_POSITIONS (angstrom) > C 8.904988579 8.904988579 8.904988579 > C 9.783426086 9.783426086 8.031809869 > > ATOMIC_POSITIONS (angstrom) > C 8.904962246 8.904962246 8.904962246 > C 9.783425401 9.783425401 8.031847251 > > -- > -- > > Dr. Pablo García Risueño > > Institut für Physikalische Chemie, Universität Hamburg, Grindelallee 117, 20146 Hamburg > > Tel. +49 040 42 83 84 82 7 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
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