[Pw_forum] vc-relax - Convergence Problems
Stefano de Gironcoli
degironc at sissa.it
Fri Aug 20 22:58:26 CEST 2010
Andre Martinotto wrote:
> Dear Stefano,
>
> Do you have any suggestion to accelerating the convergence?
>
>
not really... my impression is that you started far from the equilibrium
and the process is taking several iterations but for the time being it
is relaxing w/o oscillating or having other troubles. so I would simply
continue the relaxation.
out of curiosity .... why do you fix TWO Sb atoms ? are 8 8 8 0 0 0
k-points necessary for a 32-atom cell...
As suggested by Duy Le, you could start optimizing internal coordinates
and cell for a perfect crystal in the fundamental unit cell, which has
only a few atoms per cell, test convergence for k-points and cutoff
there and only in a second moment build a super-cell (reducing the
k-points accordingly) where to introduce a vacancy.
stefano
> Andre Martinotto
> Email: almartinotto at gmail.com
> Computing Department
> Universidade de Caxias do Sul
> Caxias do Sul - RS, Brazil
>
>
>
>
>
>
> On Fri, Aug 20, 2010 at 4:06 PM, Stefano de Gironcoli <degironc at sissa.it>wrote:
>
>
>> so far so good... maybe it's only slow...
>> I don't recall now exactly how BFGS works but the fact that at each stem
>> it says
>>
>> enthalpy_new < enthalpy_old
>>
>> maybe means that it's going downhill without finding a minimum along the
>> line search and the step is limited by the trust_radius.
>> maybe you started very far from the minimum or there are rotations of
>> some rigid units involved ...
>>
>> stefano
>>
>> Andre Martinotto wrote:
>>
>>> Yes, the enthalpy is decreasing the enthalpy is decreasing. Below the
>>>
>> values
>>
>>> of the enthaply.
>>>
>>> Best regards,
>>> André Luis Martinotto
>>>
>>> Andre Martinotto
>>> Email: almartinotto at gmail.com
>>> Computing Department
>>> Universidade de Caxias do Sul
>>> Caxias do Sul - RS, Brazil
>>>
>>> enthalpy old = -1018.4377035275 Ry
>>> enthalpy new = -1018.4494900797 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.4494900797 Ry
>>> enthalpy new = -1018.4568547798 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.4568547798 Ry
>>> enthalpy new = -1018.4624673172 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.4624673172 Ry
>>> enthalpy new = -1018.4675637420 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.4675637420 Ry
>>> enthalpy new = -1018.4745374801 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.4745374801 Ry
>>> enthalpy new = -1018.4787658712 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.4787658712 Ry
>>> enthalpy new = -1018.4839453395 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.4839453395 Ry
>>> enthalpy new = -1018.4906317150 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.4906317150 Ry
>>> enthalpy new = -1018.4927767110 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.4927767110 Ry
>>> enthalpy new = -1018.4939707446 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.4939707446 Ry
>>> enthalpy new = -1018.4946012005 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.4946012005 Ry
>>> enthalpy new = -1018.4951369286 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.4951369286 Ry
>>> enthalpy new = -1018.4955690712 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.4955690712 Ry
>>> enthalpy new = -1018.4961210855 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.4961210855 Ry
>>> enthalpy new = -1018.4964627786 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.4964627786 Ry
>>> enthalpy new = -1018.4971749436 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.4971749436 Ry
>>> enthalpy new = -1018.4985789257 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.4985789257 Ry
>>> enthalpy new = -1018.4996031008 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.4996031008 Ry
>>> enthalpy new = -1018.5008017865 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.5008017865 Ry
>>> enthalpy new = -1018.5036232518 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.5036232518 Ry
>>> enthalpy new = -1018.5070595112 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.5070595112 Ry
>>> enthalpy new = -1018.5117630729 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.5117630729 Ry
>>> enthalpy new = -1018.5170591719 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.5170591719 Ry
>>> enthalpy new = -1018.5222913399 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.5222913399 Ry
>>> enthalpy new = -1018.5282241124 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.5282241124 Ry
>>> enthalpy new = -1018.5342597827 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.5342597827 Ry
>>> enthalpy new = -1018.5406966898 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.5406966898 Ry
>>> enthalpy new = -1018.5469217329 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.5469217329 Ry
>>> enthalpy new = -1018.5530869862 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.5530869862 Ry
>>> enthalpy new = -1018.5599277199 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.5599277199 Ry
>>> enthalpy new = -1018.5668277117 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.5668277117 Ry
>>> enthalpy new = -1018.5740583719 Ry
>>> CASE: enthalpy_new < enthalpy_old
>>> enthalpy old = -1018.5740583719 Ry
>>> enthalpy new = -1018.5816796313 Ry
>>>
>>> **
>>> On Fri, Aug 20, 2010 at 2:53 PM, Stefano de Gironcoli <degironc at sissa.it
>>> wrote:
>>>
>>>
>>>
>>>> is the enthalpy decreasing during the relaxation ?
>>>> stefano
>>>>
>>>> Andre Martinotto wrote:
>>>>
>>>>
>>>>> Dear Stefano,
>>>>>
>>>>> Sorry. I sent the wrong input file. The outputs correspond to the file
>>>>> below.
>>>>>
>>>>> Best regards,
>>>>> André Luis Martinotto
>>>>>
>>>>> Andre Martinotto
>>>>> Email: almartinotto at gmail.com
>>>>> Computing Department
>>>>> Universidade de Caxias do Sul
>>>>> Caxias do Sul - RS, Brazil
>>>>>
>>>>> &CONTROL
>>>>> title = CoSb3 ,
>>>>> calculation = 'vc-relax',
>>>>> restart_mode = 'restart',
>>>>> wf_collect = .true. ,
>>>>> outdir = '/dados/almartin/est2_a' ,
>>>>> wfcdir = '/dados/almartin/est2_a' ,
>>>>> pseudo_dir = '/home/u/almartin/cosb3/pseudo' ,
>>>>> prefix = 'est1' ,
>>>>> etot_conv_thr = 1.0D-4 ,
>>>>> forc_conv_thr = 1.0D-3 ,
>>>>> tstress = .true. ,
>>>>> tprnfor = .true.
>>>>> /
>>>>> &SYSTEM
>>>>> ibrav = 1,
>>>>> A = 8.5012 ,
>>>>> nat = 32,
>>>>> ntyp = 2,
>>>>> ecutwfc = 30. ,
>>>>> ecutrho = 300 ,
>>>>> input_dft = 'PBE' ,
>>>>> occupations = 'smearing' ,
>>>>> degauss = 0.01 ,
>>>>> smearing = 'marzari-vanderbilt' ,
>>>>> /
>>>>> &ELECTRONS
>>>>> conv_thr = 1.0D-9 ,
>>>>> startingpot = 'atomic' ,
>>>>> startingwfc = 'atomic' ,
>>>>> mixing_mode = 'plain' ,
>>>>> mixing_beta = 0.7D0 ,
>>>>> diagonalization = 'david' ,
>>>>> /
>>>>> &IONS
>>>>> ion_dynamics = 'bfgs' ,
>>>>> ion_positions = 'default' ,
>>>>> /
>>>>> &CELL
>>>>> cell_dynamics = 'bfgs' ,
>>>>> press = 0.D0 ,
>>>>> press_conv_thr = 0.2D0 ,
>>>>> cell_factor = 1.5D0 ,
>>>>> /
>>>>> ATOMIC_SPECIES
>>>>> Co 58.93300 Co.pbe-nd-rrkjus.UPF
>>>>> Sb 121.76000 Sb.pbe-rrkjus.UPF
>>>>> ATOMIC_POSITIONS crystal
>>>>> Co 0.25 0.25 0.25 1 1 1
>>>>> Co 0.75 0.75 0.25 1 1 1
>>>>> Co 0.75 0.25 0.75 1 1 1
>>>>> Co 0.25 0.75 0.75 1 1 1
>>>>> Co 0.75 0.75 0.75 1 1 1
>>>>> Co 0.25 0.25 0.75 1 1 1
>>>>> Co 0.25 0.75 0.25 1 1 1
>>>>> Co 0.75 0.25 0.25 1 1 1
>>>>> Sb 0 0.6646 0.8421 1 1 1
>>>>> Sb 0 0.3354 0.8421 1 1 1
>>>>> Sb 0 0.6646 0.1579 1 1 1
>>>>> Sb 0 0.3354 0.1579 1 1 1
>>>>> Sb 0.8421 0 0.6646 1 1 1
>>>>> Sb 0.6646 0.8421 0 1 1 1
>>>>> Sb 0.8421 0 0.3354 1 1 1
>>>>> Sb 0.3354 0.8421 0 1 1 1
>>>>> Sb 0.1579 0 0.6646 1 1 1
>>>>> Sb 0.6646 0.1579 0 1 1 1
>>>>> Sb 0.1579 0 0.3354 1 1 1
>>>>> Sb 0. 0. 0. 0 0 0
>>>>> Sb 0.5 0.1646 0.3421 1 1 1
>>>>> Sb 0.5 0.8354 0.3421 1 1 1
>>>>> Sb 0.5 0.1646 0.6579 1 1 1
>>>>> Sb 0.5 0.8354 0.6579 1 1 1
>>>>> Sb 0.3421 0.5 0.1646 1 1 1
>>>>> Sb 0.1646 0.3421 0.5 1 1 1
>>>>> Sb 0.3421 0.5 0.8354 1 1 1
>>>>> Sb 0.8354 0.3421 0.5 1 1 1
>>>>> Sb 0.6579 0.5 0.1646 1 1 1
>>>>> Sb 0.1646 0.6579 0.5 1 1 1
>>>>> Sb 0.6579 0.5 0.8354 1 1 1
>>>>> Sb 0.5 0.5 0.5 0 0 0
>>>>> K_POINTS automatic
>>>>> 8 8 8 0 0 0
>>>>>
>>>>>
>>>>>
>>>>> On Fri, Aug 20, 2010 at 12:17 PM, Stefano de Gironcoli <
>>>>>
>>>>>
>>>> degironc at sissa.it>wrote:
>>>>
>>>>
>>>>>> you ARE NOT making a vc-relaxation unless you specify
>>>>>> calculation='vc-relax'
>>>>>> stefano
>>>>>>
>>>>>> Andre Martinotto wrote:
>>>>>>
>>>>>>
>>>>>>
>>>>>>> Dear all,
>>>>>>>
>>>>>>> I'm trying to make a vc-relax optimization of a structure with
>>>>>>>
>>>>>>>
>>>> vacancies,
>>>>
>>>>
>>>>>>> but I'm having some problems for convergence. I have a problem with
>>>>>>>
>>>>>>>
>>>>>>>
>>>>>> forces
>>>>>>
>>>>>>
>>>>>>
>>>>>>> convergence. Below the input file as are the force and stress
>>>>>>>
>> results.
>>
>>>>>>> Someone would have some suggestion to solve this problem?
>>>>>>>
>>>>>>> Thanks!
>>>>>>>
>>>>>>> Best regards,
>>>>>>> André Luis Martinotto
>>>>>>>
>>>>>>> Andre Martinotto
>>>>>>> Email: almartinotto at gmail.com
>>>>>>> Computing Department
>>>>>>> Universidade de Caxias do Sul
>>>>>>> Caxias do Sul - RS, Brazil
>>>>>>>
>>>>>>>
>>>>>>>
>>>>>>>
>>>>>>> /------------------------------------- input file
>>>>>>> ---------------------------------------/
>>>>>>> &CONTROL
>>>>>>> title = CoSb3 ,
>>>>>>> calculation = 'relax',
>>>>>>> restart_mode = 'restart',
>>>>>>> wf_collect = .true. ,
>>>>>>> outdir = '/dados/almartin/est2_a' ,
>>>>>>> wfcdir = '/dados/almartin/est2_a' ,
>>>>>>> pseudo_dir = '/home/u/almartin/cosb3/pseudo' ,
>>>>>>> prefix = 'est1' ,
>>>>>>> etot_conv_thr = 1.0D-4 ,
>>>>>>> forc_conv_thr = 1.0D-3 ,
>>>>>>> tstress = .true. ,
>>>>>>> tprnfor = .true.
>>>>>>> /
>>>>>>> &SYSTEM
>>>>>>> ibrav = 1,
>>>>>>> A = 8.5012 ,
>>>>>>> nat = 32,
>>>>>>> ntyp = 2,
>>>>>>> ecutwfc = 30. ,
>>>>>>> ecutrho = 300 ,
>>>>>>> input_dft = 'PBE' ,
>>>>>>> occupations = 'smearing' ,
>>>>>>> degauss = 0.01 ,
>>>>>>> smearing = 'marzari-vanderbilt' ,
>>>>>>> /
>>>>>>> &ELECTRONS
>>>>>>> conv_thr = 1.0D-9 ,
>>>>>>> startingpot = 'atomic' ,
>>>>>>> startingwfc = 'atomic' ,
>>>>>>> mixing_mode = 'plain' ,
>>>>>>> mixing_beta = 0.7D0 ,
>>>>>>> diagonalization = 'david' ,
>>>>>>> /
>>>>>>> &IONS
>>>>>>> ion_dynamics = 'bfgs' ,
>>>>>>> ion_positions = 'default' ,
>>>>>>> /
>>>>>>> &CELL
>>>>>>> cell_dynamics = 'bfgs' ,
>>>>>>> press = 0.D0 ,
>>>>>>> press_conv_thr = 0.2D0 ,
>>>>>>> cell_factor = 1.5D0 ,
>>>>>>> /
>>>>>>> ATOMIC_SPECIES
>>>>>>> Co 58.93300 Co.pbe-nd-rrkjus.UPF
>>>>>>> Sb 121.76000 Sb.pbe-rrkjus.UPF
>>>>>>> ATOMIC_POSITIONS crystal
>>>>>>> Co 0.25 0.25 0.25 1 1 1
>>>>>>> Co 0.75 0.75 0.25 1 1 1
>>>>>>> Co 0.75 0.25 0.75 1 1 1
>>>>>>> Co 0.25 0.75 0.75 1 1 1
>>>>>>> Co 0.75 0.75 0.75 1 1 1
>>>>>>> Co 0.25 0.25 0.75 1 1 1
>>>>>>> Co 0.25 0.75 0.25 1 1 1
>>>>>>> Co 0.75 0.25 0.25 1 1 1
>>>>>>> Sb 0 0.6646 0.8421 1 1 1
>>>>>>> Sb 0 0.3354 0.8421 1 1 1
>>>>>>> Sb 0 0.6646 0.1579 1 1 1
>>>>>>> Sb 0 0.3354 0.1579 1 1 1
>>>>>>> Sb 0.8421 0 0.6646 1 1 1
>>>>>>> Sb 0.6646 0.8421 0 1 1 1
>>>>>>> Sb 0.8421 0 0.3354 1 1 1
>>>>>>> Sb 0.3354 0.8421 0 1 1 1
>>>>>>> Sb 0.1579 0 0.6646 1 1 1
>>>>>>> Sb 0.6646 0.1579 0 1 1 1
>>>>>>> Sb 0.1579 0 0.3354 1 1 1
>>>>>>> Sb 0. 0. 0. 0 0 0
>>>>>>> Sb 0.5 0.1646 0.3421 1 1 1
>>>>>>> Sb 0.5 0.8354 0.3421 1 1 1
>>>>>>> Sb 0.5 0.1646 0.6579 1 1 1
>>>>>>> Sb 0.5 0.8354 0.6579 1 1 1
>>>>>>> Sb 0.3421 0.5 0.1646 1 1 1
>>>>>>> Sb 0.1646 0.3421 0.5 1 1 1
>>>>>>> Sb 0.3421 0.5 0.8354 1 1 1
>>>>>>> Sb 0.8354 0.3421 0.5 1 1 1
>>>>>>> Sb 0.6579 0.5 0.1646 1 1 1
>>>>>>> Sb 0.1646 0.6579 0.5 1 1 1
>>>>>>> Sb 0.6579 0.5 0.8354 1 1 1
>>>>>>> Sb 0.5 0.5 0.5 0 0 0
>>>>>>> K_POINTS automatic
>>>>>>> 8 8 8 0 0 0
>>>>>>>
>>>>>>> /------------------------------------- stress results
>>>>>>> --------------------------------------/
>>>>>>>
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> 0.77
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> 9.48
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> 11.91
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> 4.78
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> -6.89
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> -2.65
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> 1.31
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> 5.44
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> 2.47
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> -2.82
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> -1.30
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> 0.08
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> 0.71
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> 1.11
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> 0.70
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> 0.16
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> -0.77
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> -1.30
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> -1.45
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> -1.23
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> -0.56
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> 0.39
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> 1.24
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> 1.92
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> 2.18
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> 2.16
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> 1.82
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> 1.35
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> 0.75
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> 0.30
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> -0.03
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> -0.37
>>>>>>> entering subroutine stress ...
>>>>>>> total stress (Ry/bohr**3) (kbar)
>>>>>>>
>> P=
>>
>>>>>>> -0.72
>>>>>>>
>>>>>>> /------------------------------------- force results
>>>>>>> --------------------------------------/
>>>>>>>
>>>>>>> Total force = 0.072779 Total SCF correction =
>>>>>>>
>> 0.000066
>>
>>>>>>> Total force = 0.053372 Total SCF correction =
>>>>>>>
>> 0.000053
>>
>>>>>>> Total force = 0.044120 Total SCF correction =
>>>>>>>
>> 0.000023
>>
>>>>>>> Total force = 0.045980 Total SCF correction =
>>>>>>>
>> 0.000024
>>
>>>>>>> Total force = 0.049875 Total SCF correction =
>>>>>>>
>> 0.000027
>>
>>>>>>> Total force = 0.043061 Total SCF correction =
>>>>>>>
>> 0.000055
>>
>>>>>>> Total force = 0.033627 Total SCF correction =
>>>>>>>
>> 0.000027
>>
>>>>>>> Total force = 0.024939 Total SCF correction =
>>>>>>>
>> 0.000032
>>
>>>>>>> Total force = 0.022018 Total SCF correction =
>>>>>>>
>> 0.000009
>>
>>>>>>> Total force = 0.015573 Total SCF correction =
>>>>>>>
>> 0.000049
>>
>>>>>>> Total force = 0.013346 Total SCF correction =
>>>>>>>
>> 0.000039
>>
>>>>>>> Total force = 0.010870 Total SCF correction =
>>>>>>>
>> 0.000017
>>
>>>>>>> Total force = 0.010344 Total SCF correction =
>>>>>>>
>> 0.000031
>>
>>>>>>> Total force = 0.016943 Total SCF correction =
>>>>>>>
>> 0.000021
>>
>>>>>>> Total force = 0.015429 Total SCF correction =
>>>>>>>
>> 0.000031
>>
>>>>>>> Total force = 0.013450 Total SCF correction =
>>>>>>>
>> 0.000013
>>
>>>>>>> Total force = 0.015799 Total SCF correction =
>>>>>>>
>> 0.000010
>>
>>>>>>> Total force = 0.023243 Total SCF correction =
>>>>>>>
>> 0.000032
>>
>>>>>>> Total force = 0.028594 Total SCF correction =
>>>>>>>
>> 0.000015
>>
>>>>>>> Total force = 0.038065 Total SCF correction =
>>>>>>>
>> 0.000030
>>
>>>>>>> Total force = 0.044262 Total SCF correction =
>>>>>>>
>> 0.000073
>>
>>>>>>> Total force = 0.048789 Total SCF correction =
>>>>>>>
>> 0.000054
>>
>>>>>>> Total force = 0.053071 Total SCF correction =
>>>>>>>
>> 0.000047
>>
>>>>>>> Total force = 0.057755 Total SCF correction =
>>>>>>>
>> 0.000030
>>
>>>>>>> Total force = 0.061205 Total SCF correction =
>>>>>>>
>> 0.000057
>>
>>>>>>> Total force = 0.063732 Total SCF correction =
>>>>>>>
>> 0.000055
>>
>>>>>>> Total force = 0.065333 Total SCF correction =
>>>>>>>
>> 0.000069
>>
>>>>>>> Total force = 0.067697 Total SCF correction =
>>>>>>>
>> 0.000029
>>
>>>>>>> Total force = 0.071297 Total SCF correction =
>>>>>>>
>> 0.000042
>>
>>>>>>> Total force = 0.075401 Total SCF correction =
>>>>>>>
>> 0.000020
>>
>>>>>>> Total force = 0.080403 Total SCF correction =
>>>>>>>
>> 0.000064
>>
>>>>>>> Total force = 0.086012 Total SCF correction =
>>>>>>>
>> 0.000030
>>
>>>>>>> Total force = 0.091511 Total SCF correction =
>>>>>>>
>> 0.000033
>>
>>>>>>>
>>>>>>>
>>>>>>>
>>>> ------------------------------------------------------------------------
>>>>
>>>>
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>>>>>>>
>>>>>>>
>>>>>>>
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>>>>>>
>>>>>>
>>>>>>
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>>
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