[Pw_forum] vc-relax - Convergence Problems
Duy Le
ttduyle at gmail.com
Fri Aug 20 22:50:16 CEST 2010
1. You have 32 atoms: seems like you don't have any vacancy in the
system (forgive me if I am wrong)
2. You should have more significant numbers for coordinates of Sb.
3. Before doing a vc-relax with impurities, I would start with
optimizing structure first.
Hope those help!
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.
"Men don't need hand to do things"
On Fri, Aug 20, 2010 at 4:29 PM, Andre Martinotto
<almartinotto at gmail.com> wrote:
> Dear Stefano,
>
> Do you have any suggestion to accelerating the convergence?
>
> 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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