[Pw_forum] I cannot get my .dyn(m-n) file
herofather
herofather at 163.com
Mon Mar 31 11:01:36 CEST 2008
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.
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