[Pw_forum] I cannot get my .dyn(m-n) file

[Rudra Banerjee]

scf DO affect the result rerun for scf
 
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Rudra
JRF; SNBNCBS
http://www.bose.res.in/~rudra

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----- Original Message ----
From: herofather <herofather at 163.com>
To: pw_forum at pwscf.org
Sent: Monday, 31 March, 2008 2:31:36 PM
Subject: [Pw_forum] I cannot get my .dyn(m-n) file

 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    0000000000    
    H      0.081400000    1.756500000    0.000000000    
    H     -0056900000   -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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