[Pw_forum] Force is fluctuating for water system

[Narendranath Ghosh]

Dear all

I am relaxing a system of 128 water molecule with extra electron.The force
is fluctuating even after bfgs steps   =  48.



*Input:*

&CONTROL
  calculation='relax',
  outdir='/share_home/hpc/NEGATIVE_HYDRATED_ELECTRON/OUTPUT',
  prefix='water-128-negative',
  pseudo_dir='/share_home/hpc/RESEARCH_SCHOLAR/HYDRATED-ELECTRON/pseudo',
  verbosity='high',
  restart_mode='restart',
/
&SYSTEM
  ibrav=0,
  celldm(1)=29.8576727681d0,
  nat=384,
  tot_charge=-1,
  ntyp=2,
  ecutwfc=70,
  ecutrho=280,
  input_dft='BLYP',
  occupations='smearing',
  degauss=0.05d0,
/
&ELECTRONS
  mixing_beta=0.500d0,
  electron_maxstep=500,
/
&IONS
/
ATOMIC_SPECIES
 O  16.0d0   O.blyp-mt.UPF
 H  1.0079d0 H.blyp-vbc.UPF

K_POINTS {automatic}
  1 1 1 0 0 0
CELL_PARAMETERS {alat}
  1.000000000000d0  0.000000000000d0  0.000000000000d0
  0.000000000000d0  1.000000000000d0  0.000000000000d0
  0.000000000000d0  0.000000000000d0  1.000000000000d0

*Output*

    Total force =     0.030447     Total SCF correction =     0.001115
     Total force =     0.033732     Total SCF correction =     0.000223
     Total force =     0.042921     Total SCF correction =     0.000171
     Total force =     0.032971     Total SCF correction =     0.000165
     Total force =     0.032983     Total SCF correction =     0.000266
     Total force =     0.036132     Total SCF correction =     0.000252
       Total force =     0.040191     Total SCF correction =     0.000833
     Total force =     0.032897     Total SCF correction =     0.001663
     Total force =     0.025425     Total SCF correction =     0.000288
     Total force =     0.019869     Total SCF correction =     0.000279
     Total force =     0.020382     Total SCF correction =     0.000102
     Total force =     0.025164     Total SCF correction =     0.000109
     Total force =     0.027580     Total SCF correction =     0.000141
     Total force =     0.026211     Total SCF correction =     0.000188
     Total force =     0.023574     Total SCF correction =     0.000139
     Total force =     0.024877     Total SCF correction =     0.000103
     Total force =     0.027597     Total SCF correction =     0.000131
     Total force =     0.027563     Total SCF correction =     0.000169
     Total force =     0.023015     Total SCF correction =     0.000195
     Total force =     0.021111     Total SCF correction =     0.000109
     Total force =     0.021345     Total SCF correction =     0.000092
     Total force =     0.023793     Total SCF correction =     0.000129
     Total force =     0.024400     Total SCF correction =     0.000145
     Total force =     0.025073     Total SCF correction =     0.000243
     Total force =     0.022300     Total SCF correction =     0.000376
     Total force =     0.020060     Total SCF correction =     0.000097
     Total force =     0.021991     Total SCF correction =     0.000134
     Total force =     0.022541     Total SCF correction =     0.000132
     Total force =     0.023051     Total SCF correction =     0.000158
     Total force =     0.023734     Total SCF correction =     0.000168


     Total force =     0.023734     Total SCF correction =     0.000168
     number of scf cycles    =  49
     number of bfgs steps    =  48
     energy   old            =   -4400.3520443575 Ry
     energy   new            =   -4400.3528674259 Ry
     CASE: energy  _new < energy  _old
     new trust radius        =       0.0602516409 bohr
     new conv_thr            =       0.0000000591 Ry

Please help me.

*Dr. Narendra Nath Ghosh*

*Research Associate*

*University of Gour  Banga*

*Malda-732102*

*India*

*Phone No : 09126667601*
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