Hi Guntram, Without really looking at the rest of the setup, I noticed you specify 'nat=196', but actually claim to have 215 atoms in the system.
-Nick Quoting Guntram Schmidt <guntram.schmidt at chemie.uni-halle.de>: > Dear All, > > I tried to optimize a crystal structure of a molecular compound and get > this strange error. Is there something I've forgotten in the input file? > I've chosen a small ecutwfc to make some "preoptimization" - is it okay > to do so (I'm still not able to converge the cutoffs - see my other post)? > > &control > calculation = 'relax' > restart_mode='from_scratch', > prefix='i2t0480', > tstress = .true. > tprnfor = .true. > pseudo_dir = '/gpfs/home/aasfu/espresso-4.3.1/pseudo/', > outdir='/gpfs/home/aasfu/tmp/' > verbosity = 'high' > / > &system > ibrav = 14, > A = 8.2555, > B = 17.0986, > C = 16.3082, > cosAB = 0, > cosAC = -.4968073528, > cosBC = 0, > nat = 196, > ntyp = 5, > occupations = 'fixed', > ecutwfc = 20, > ecutrho = 80, > input_dft = 'vdW-DF' > / > &electrons > conv_thr = 1.0d-5 > electron_maxstep= 1000 > / > &ions > / > > ATOMIC_SPECIES > P 39.974 P.rpb-nc.UPF > O 15.999 O.rpb-nc.UPF > N 14.007 N.rpb-nc.UPF > C 12.011 C.rpb-nc.UPF > H 1.0079 H.rpb-nc.UPF > > > ATOMIC_POSITIONS angstrom > H -4.163902 3.036540 7.286078 1 1 1 > C -3.730208 5.027159 7.959787 1 1 1 > H -2.669409 4.951703 7.725352 1 1 1 > C -4.231111 6.183196 8.511764 1 1 1 > H -3.568842 7.024960 8.708593 1 1 1 > and 210 more atoms... > > > > The output says after 41 cycles of geometry optimizations in the > subroutine stress: > > > > 0: number of scf cycles = 30 > 0: number of bfgs steps = 28 > 0: > 0: energy old = -1592.2501932245 Ry > 0: energy new = -1547.5620256423 Ry > 0: > 0: CASE: energy _new > energy _old > 0: > 0: > 0: > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > 0: from bfgs : error # 1 > 0: dE0s is positive which should never happen > 0: > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > 0: > 0: stopping ... > > The strange thing is, that the energy was not -1592... before at all: > grep '!' i2t0480.xyz.relax.20.rpb-nc.UPF.out > 0:! total energy = -1542.41391161 Ry > 0:! total energy = -1544.87249615 Ry > 0:! total energy = -1546.30689086 Ry > 0:! total energy = -1546.89859418 Ry > 0:! total energy = -1547.07908001 Ry > 0:! total energy = -1547.12438175 Ry > 0:! total energy = -1547.16304879 Ry > 0:! total energy = -1547.21850898 Ry > 0:! total energy = -1547.26799568 Ry > 0:! total energy = -1547.31147437 Ry > 0:! total energy = -1547.33202922 Ry > 0:! total energy = -1547.35963149 Ry > 0:! total energy = -1547.36650754 Ry > 0:! total energy = -1547.38045447 Ry > 0:! total energy = -1547.38597654 Ry > 0:! total energy = -1547.39351928 Ry > 0:! total energy = -1547.40184806 Ry > 0:! total energy = -1547.41383843 Ry > 0:! total energy = -1547.43030750 Ry > 0:! total energy = -1547.45110560 Ry > 0:! total energy = -1547.47294386 Ry > 0:! total energy = -1547.48424959 Ry > 0:! total energy = -1547.48774725 Ry > 0:! total energy = -1547.49458349 Ry > 0:! total energy = -1547.50098365 Ry > 0:! total energy = -1547.50487139 Ry > 0:! total energy = -1547.50802242 Ry > 0:! total energy = -1547.51133404 Ry > 0:! total energy = -1547.51564694 Ry > 0:! total energy = -1547.52054790 Ry > 0:! total energy = -1547.52614229 Ry > 0:! total energy = -1547.53597920 Ry > 0:! total energy = -1547.54614655 Ry > 0:! total energy = -1547.55021920 Ry > 0:! total energy = -1547.55191818 Ry > 0:! total energy = -1547.55360256 Ry > 0:! total energy = -1547.55527582 Ry > 0:! total energy = -1547.55697509 Ry > 0:! total energy = -1547.55871207 Ry > 0:! total energy = -1547.56042619 Ry > 0:! total energy = -1547.56202564 Ry > > > Thanks a lot for help, > Guntram > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
