Hi, As you used ultrasoft pseudopotentials for H and O, you should select ecutrho between (8 - 10) times of ecutwfc. Use small mixing parameter, too. If this does not help check your structure.
Bests, Eyvaz. --- herofather <herofather at 163.com> wrote: > hello everybody, > i want to get the dynamics matrix file of the > molecule H2O. so i first do a scf calculation and > then a ph.x one. but i cannot get this file > &CONTROL > title = H2O , > calculation = 'scf' , > restart_mode = 'from_scratch' , > wf_collect = .true. , > outdir = '/home/pwscf/tmp/' , > pseudo_dir = > '/home/pwscf/espresso-3.2.3/pseudo/' , > prefix = H2O , > disk_io = 'default' , > verbosity = 'default' , > tstress = .false. , > tprnfor = .true. , > lberry = .false. , > gdir = 1 , > / > &SYSTEM > ibrav = 1, > celldm(1) = 10.0, > nat = 3, > ntyp = 2, > ecutwfc = 25 , > ecutrho = 100 , > / > &ELECTRONS > electron_maxstep = 100, > mixing_mode = 'local-TF' , > mixing_beta = 0.8 , > diagonalization = 'cg' , > / > ATOMIC_SPECIES > O 16.00000 H_US.van > H 1.00000 O_US.van > ATOMIC_POSITIONS angstrom > O -0.364400000 0.906200000 0.000000000 > > H 0.081400000 1.756500000 0.000000000 > > H -0.056900000 -0.003200000 0.000000000 > > K_POINTS automatic > 4 4 4 0 0 0 > ............................................ > the result is > iteration #100 ecut= 25.00 Ry beta=0.80 > CG style diagonalization > ethr = 1.11E-07, avg # of iterations = 3.0 > total cpu time spent up to now is 382.55 > secs > total energy = -63.94952377 Ry > Harris-Foulkes estimate = -63.94952369 Ry > estimated scf accuracy < 0.00003432 Ry > End of self-consistent calculation > convergence NOT achieved, stopping > ............................................. > Then i do a ph.x calculation > H2O > &INPUTPH > outdir = '/home/pwscf/tmp/' , > prefix = H2O , > fildyn = 'H2O.dyn' , > niter_ph=50, > epsil = .false., > trans = .true., > ldisp = .true., > elph = .false., > zue = .true., > nq1=4,nq2=4,nq3=4, > / > ............................................ > but as a result i cannot get the H2O.dyn(?) file > I don't know whether the scf convergence will affect > the result so much?and what is the reason i cann't > get the file. any reply would be greatly > appreciated. > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > ------------------------------------------------------------------- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, IFM, Linkoping University, Sweden Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com ____________________________________________________________________________________ No Cost - Get a month of Blockbuster Total Access now. Sweet deal for Yahoo! users and friends. http://tc.deals.yahoo.com/tc/blockbuster/text1.com
