Dear Stefano and Duy Le, <br><br>I am doing a study about the
self-insertion reaction in CoSb3 (A. C. Kraemer, M. R. Gallas, J. A. H.
da Jornada and C. A. Perottoni Phys. Rev. B 75, 024105 (2007)). This
composite has an open structure (picture attached) and in high
pressures an atom of the framework (Sb atom) migrate to the cavity,
occupying the 2a site (center of cavity).<br>
<br>So, I'm trying to get the lowest-energy structure with the antimony
atom inserted into the 2a site and a vacancy in the framework
(metastable at 0 GPa). The first Sb atom was fixed to prevent that the
structure return to equilibrium structure (the original structure of
Cosb3). The second Sb atom fixed corresponds the Sb atom at 2a site. <br>
<br>I've done tests for convergence for k-points and cutoff and getting
the equilibrium structure of CoSb3. But I'm struggling to get the
second structure optimized. <span><span style="background-color: rgb(235, 239, 249);" title="As forcas sobre os atomos fixados estao altas durante o processo de relaxacao.">The forces on fixed atoms are high during the process </span></span><span><span style="background-color: rgb(235, 239, 249);" title="As forcas sobre os atomos fixados estao altas durante o processo de relaxacao.">of relaxation.</span></span><br>
<br>Thank you for the help and tips. <br><br>Best regards,<br>André Luis Martinotto<br><br>Andre Martinotto<br>Email: almartinotto at <a href="http://gmail.com/" target="_blank">gmail.com</a><br>Computing Department<br>Universidade de Caxias do Sul<br>
Caxias do Sul - RS, Brazil<br><br><div class="gmail_quote">On Fri, Aug 20, 2010 at 5:58 PM, Stefano de Gironcoli <span dir="ltr"><<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div class="im">Andre Martinotto wrote:<br>
> Dear Stefano,<br>
><br>
</div><div class="im">> Do you have any suggestion to accelerating the convergence?<br>
><br>
><br>
</div>not really... my impression is that you started far from the equilibrium<br>
and the process is taking several iterations but for the time being it<br>
is relaxing w/o oscillating or having other troubles. so I would simply<br>
continue the relaxation.<br>
out of curiosity .... why do you fix TWO Sb atoms ? are 8 8 8 0 0 0<br>
k-points necessary for a 32-atom cell...<br>
<br>
As suggested by Duy Le, you could start optimizing internal coordinates<br>
and cell for a perfect crystal in the fundamental unit cell, which has<br>
only a few atoms per cell, test convergence for k-points and cutoff<br>
there and only in a second moment build a super-cell (reducing the<br>
k-points accordingly) where to introduce a vacancy.<br>
<font color="#888888"><br>
stefano<br>
</font><div><div></div><div class="h5"><br>
<br>
> Andre Martinotto<br>
> Email: almartinotto at <a href="http://gmail.com" target="_blank">gmail.com</a><br>
> Computing Department<br>
> Universidade de Caxias do Sul<br>
> Caxias do Sul - RS, Brazil<br>
><br>
><br>
><br>
><br>
><br>
><br>
> On Fri, Aug 20, 2010 at 4:06 PM, Stefano de Gironcoli <<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>>wrote:<br>
><br>
><br>
>> so far so good... maybe it's only slow...<br>
>> I don't recall now exactly how BFGS works but the fact that at each stem<br>
>> it says<br>
>><br>
>> enthalpy_new < enthalpy_old<br>
>><br>
>> maybe means that it's going downhill without finding a minimum along the<br>
>> line search and the step is limited by the trust_radius.<br>
>> maybe you started very far from the minimum or there are rotations of<br>
>> some rigid units involved ...<br>
>><br>
>> stefano<br>
>><br>
>> Andre Martinotto wrote:<br>
>><br>
>>> Yes, the enthalpy is decreasing the enthalpy is decreasing. Below the<br>
>>><br>
>> values<br>
>><br>
>>> of the enthaply.<br>
>>><br>
>>> Best regards,<br>
>>> André Luis Martinotto<br>
>>><br>
>>> Andre Martinotto<br>
>>> Email: almartinotto at <a href="http://gmail.com" target="_blank">gmail.com</a><br>
>>> Computing Department<br>
>>> Universidade de Caxias do Sul<br>
>>> Caxias do Sul - RS, Brazil<br>
>>><br>
>>> enthalpy old = -1018.4377035275 Ry<br>
>>> enthalpy new = -1018.4494900797 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.4494900797 Ry<br>
>>> enthalpy new = -1018.4568547798 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.4568547798 Ry<br>
>>> enthalpy new = -1018.4624673172 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.4624673172 Ry<br>
>>> enthalpy new = -1018.4675637420 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.4675637420 Ry<br>
>>> enthalpy new = -1018.4745374801 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.4745374801 Ry<br>
>>> enthalpy new = -1018.4787658712 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.4787658712 Ry<br>
>>> enthalpy new = -1018.4839453395 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.4839453395 Ry<br>
>>> enthalpy new = -1018.4906317150 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.4906317150 Ry<br>
>>> enthalpy new = -1018.4927767110 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.4927767110 Ry<br>
>>> enthalpy new = -1018.4939707446 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.4939707446 Ry<br>
>>> enthalpy new = -1018.4946012005 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.4946012005 Ry<br>
>>> enthalpy new = -1018.4951369286 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.4951369286 Ry<br>
>>> enthalpy new = -1018.4955690712 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.4955690712 Ry<br>
>>> enthalpy new = -1018.4961210855 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.4961210855 Ry<br>
>>> enthalpy new = -1018.4964627786 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.4964627786 Ry<br>
>>> enthalpy new = -1018.4971749436 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.4971749436 Ry<br>
>>> enthalpy new = -1018.4985789257 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.4985789257 Ry<br>
>>> enthalpy new = -1018.4996031008 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.4996031008 Ry<br>
>>> enthalpy new = -1018.5008017865 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.5008017865 Ry<br>
>>> enthalpy new = -1018.5036232518 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.5036232518 Ry<br>
>>> enthalpy new = -1018.5070595112 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.5070595112 Ry<br>
>>> enthalpy new = -1018.5117630729 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.5117630729 Ry<br>
>>> enthalpy new = -1018.5170591719 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.5170591719 Ry<br>
>>> enthalpy new = -1018.5222913399 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.5222913399 Ry<br>
>>> enthalpy new = -1018.5282241124 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.5282241124 Ry<br>
>>> enthalpy new = -1018.5342597827 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.5342597827 Ry<br>
>>> enthalpy new = -1018.5406966898 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.5406966898 Ry<br>
>>> enthalpy new = -1018.5469217329 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.5469217329 Ry<br>
>>> enthalpy new = -1018.5530869862 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.5530869862 Ry<br>
>>> enthalpy new = -1018.5599277199 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.5599277199 Ry<br>
>>> enthalpy new = -1018.5668277117 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.5668277117 Ry<br>
>>> enthalpy new = -1018.5740583719 Ry<br>
>>> CASE: enthalpy_new < enthalpy_old<br>
>>> enthalpy old = -1018.5740583719 Ry<br>
>>> enthalpy new = -1018.5816796313 Ry<br>
>>><br>
>>> **<br>
>>> On Fri, Aug 20, 2010 at 2:53 PM, Stefano de Gironcoli <<a href="mailto:degironc@sissa.it">degironc@sissa.it</a><br>
>>> wrote:<br>
>>><br>
>>><br>
>>><br>
>>>> is the enthalpy decreasing during the relaxation ?<br>
>>>> stefano<br>
>>>><br>
>>>> Andre Martinotto wrote:<br>
>>>><br>
>>>><br>
>>>>> Dear Stefano,<br>
>>>>><br>
>>>>> Sorry. I sent the wrong input file. The outputs correspond to the file<br>
>>>>> below.<br>
>>>>><br>
>>>>> Best regards,<br>
>>>>> André Luis Martinotto<br>
>>>>><br>
>>>>> Andre Martinotto<br>
>>>>> Email: almartinotto at <a href="http://gmail.com" target="_blank">gmail.com</a><br>
>>>>> Computing Department<br>
>>>>> Universidade de Caxias do Sul<br>
>>>>> Caxias do Sul - RS, Brazil<br>
>>>>><br>
>>>>> &CONTROL<br>
>>>>> title = CoSb3 ,<br>
>>>>> calculation = 'vc-relax',<br>
>>>>> restart_mode = 'restart',<br>
>>>>> wf_collect = .true. ,<br>
>>>>> outdir = '/dados/almartin/est2_a' ,<br>
>>>>> wfcdir = '/dados/almartin/est2_a' ,<br>
>>>>> pseudo_dir = '/home/u/almartin/cosb3/pseudo' ,<br>
>>>>> prefix = 'est1' ,<br>
>>>>> etot_conv_thr = 1.0D-4 ,<br>
>>>>> forc_conv_thr = 1.0D-3 ,<br>
>>>>> tstress = .true. ,<br>
>>>>> tprnfor = .true.<br>
>>>>> /<br>
>>>>> &SYSTEM<br>
>>>>> ibrav = 1,<br>
>>>>> A = 8.5012 ,<br>
>>>>> nat = 32,<br>
>>>>> ntyp = 2,<br>
>>>>> ecutwfc = 30. ,<br>
>>>>> ecutrho = 300 ,<br>
>>>>> input_dft = 'PBE' ,<br>
>>>>> occupations = 'smearing' ,<br>
>>>>> degauss = 0.01 ,<br>
>>>>> smearing = 'marzari-vanderbilt' ,<br>
>>>>> /<br>
>>>>> &ELECTRONS<br>
>>>>> conv_thr = 1.0D-9 ,<br>
>>>>> startingpot = 'atomic' ,<br>
>>>>> startingwfc = 'atomic' ,<br>
>>>>> mixing_mode = 'plain' ,<br>
>>>>> mixing_beta = 0.7D0 ,<br>
>>>>> diagonalization = 'david' ,<br>
>>>>> /<br>
>>>>> &IONS<br>
>>>>> ion_dynamics = 'bfgs' ,<br>
>>>>> ion_positions = 'default' ,<br>
>>>>> /<br>
>>>>> &CELL<br>
>>>>> cell_dynamics = 'bfgs' ,<br>
>>>>> press = 0.D0 ,<br>
>>>>> press_conv_thr = 0.2D0 ,<br>
>>>>> cell_factor = 1.5D0 ,<br>
>>>>> /<br>
>>>>> ATOMIC_SPECIES<br>
>>>>> Co 58.93300 Co.pbe-nd-rrkjus.UPF<br>
>>>>> Sb 121.76000 Sb.pbe-rrkjus.UPF<br>
>>>>> ATOMIC_POSITIONS crystal<br>
>>>>> Co 0.25 0.25 0.25 1 1 1<br>
>>>>> Co 0.75 0.75 0.25 1 1 1<br>
>>>>> Co 0.75 0.25 0.75 1 1 1<br>
>>>>> Co 0.25 0.75 0.75 1 1 1<br>
>>>>> Co 0.75 0.75 0.75 1 1 1<br>
>>>>> Co 0.25 0.25 0.75 1 1 1<br>
>>>>> Co 0.25 0.75 0.25 1 1 1<br>
>>>>> Co 0.75 0.25 0.25 1 1 1<br>
>>>>> Sb 0 0.6646 0.8421 1 1 1<br>
>>>>> Sb 0 0.3354 0.8421 1 1 1<br>
>>>>> Sb 0 0.6646 0.1579 1 1 1<br>
>>>>> Sb 0 0.3354 0.1579 1 1 1<br>
>>>>> Sb 0.8421 0 0.6646 1 1 1<br>
>>>>> Sb 0.6646 0.8421 0 1 1 1<br>
>>>>> Sb 0.8421 0 0.3354 1 1 1<br>
>>>>> Sb 0.3354 0.8421 0 1 1 1<br>
>>>>> Sb 0.1579 0 0.6646 1 1 1<br>
>>>>> Sb 0.6646 0.1579 0 1 1 1<br>
>>>>> Sb 0.1579 0 0.3354 1 1 1<br>
>>>>> Sb 0. 0. 0. 0 0 0<br>
>>>>> Sb 0.5 0.1646 0.3421 1 1 1<br>
>>>>> Sb 0.5 0.8354 0.3421 1 1 1<br>
>>>>> Sb 0.5 0.1646 0.6579 1 1 1<br>
>>>>> Sb 0.5 0.8354 0.6579 1 1 1<br>
>>>>> Sb 0.3421 0.5 0.1646 1 1 1<br>
>>>>> Sb 0.1646 0.3421 0.5 1 1 1<br>
>>>>> Sb 0.3421 0.5 0.8354 1 1 1<br>
>>>>> Sb 0.8354 0.3421 0.5 1 1 1<br>
>>>>> Sb 0.6579 0.5 0.1646 1 1 1<br>
>>>>> Sb 0.1646 0.6579 0.5 1 1 1<br>
>>>>> Sb 0.6579 0.5 0.8354 1 1 1<br>
>>>>> Sb 0.5 0.5 0.5 0 0 0<br>
>>>>> K_POINTS automatic<br>
>>>>> 8 8 8 0 0 0<br>
>>>>><br>
>>>>><br>
>>>>><br>
>>>>> On Fri, Aug 20, 2010 at 12:17 PM, Stefano de Gironcoli <<br>
>>>>><br>
>>>>><br>
>>>> <a href="mailto:degironc@sissa.it">degironc@sissa.it</a>>wrote:<br>
>>>><br>
>>>><br>
>>>>>> you ARE NOT making a vc-relaxation unless you specify<br>
>>>>>> calculation='vc-relax'<br>
>>>>>> stefano<br>
>>>>>><br>
>>>>>> Andre Martinotto wrote:<br>
>>>>>><br>
>>>>>><br>
>>>>>><br>
>>>>>>> Dear all,<br>
>>>>>>><br>
>>>>>>> I'm trying to make a vc-relax optimization of a structure with<br>
>>>>>>><br>
>>>>>>><br>
>>>> vacancies,<br>
>>>><br>
>>>><br>
>>>>>>> but I'm having some problems for convergence. I have a problem with<br>
>>>>>>><br>
>>>>>>><br>
>>>>>>><br>
>>>>>> forces<br>
>>>>>><br>
>>>>>><br>
>>>>>><br>
>>>>>>> convergence. Below the input file as are the force and stress<br>
>>>>>>><br>
>> results.<br>
>><br>
>>>>>>> Someone would have some suggestion to solve this problem?<br>
>>>>>>><br>
>>>>>>> Thanks!<br>
>>>>>>><br>
>>>>>>> Best regards,<br>
>>>>>>> André Luis Martinotto<br>
>>>>>>><br>
>>>>>>> Andre Martinotto<br>
>>>>>>> Email: almartinotto at <a href="http://gmail.com" target="_blank">gmail.com</a><br>
>>>>>>> Computing Department<br>
>>>>>>> Universidade de Caxias do Sul<br>
>>>>>>> Caxias do Sul - RS, Brazil<br>
>>>>>>><br>
>>>>>>><br>
>>>>>>><br>
>>>>>>><br>
>>>>>>> /------------------------------------- input file<br>
>>>>>>> ---------------------------------------/<br>
>>>>>>> &CONTROL<br>
>>>>>>> title = CoSb3 ,<br>
>>>>>>> calculation = 'relax',<br>
>>>>>>> restart_mode = 'restart',<br>
>>>>>>> wf_collect = .true. ,<br>
>>>>>>> outdir = '/dados/almartin/est2_a' ,<br>
>>>>>>> wfcdir = '/dados/almartin/est2_a' ,<br>
>>>>>>> pseudo_dir = '/home/u/almartin/cosb3/pseudo' ,<br>
>>>>>>> prefix = 'est1' ,<br>
>>>>>>> etot_conv_thr = 1.0D-4 ,<br>
>>>>>>> forc_conv_thr = 1.0D-3 ,<br>
>>>>>>> tstress = .true. ,<br>
>>>>>>> tprnfor = .true.<br>
>>>>>>> /<br>
>>>>>>> &SYSTEM<br>
>>>>>>> ibrav = 1,<br>
>>>>>>> A = 8.5012 ,<br>
>>>>>>> nat = 32,<br>
>>>>>>> ntyp = 2,<br>
>>>>>>> ecutwfc = 30. ,<br>
>>>>>>> ecutrho = 300 ,<br>
>>>>>>> input_dft = 'PBE' ,<br>
>>>>>>> occupations = 'smearing' ,<br>
>>>>>>> degauss = 0.01 ,<br>
>>>>>>> smearing = 'marzari-vanderbilt' ,<br>
>>>>>>> /<br>
>>>>>>> &ELECTRONS<br>
>>>>>>> conv_thr = 1.0D-9 ,<br>
>>>>>>> startingpot = 'atomic' ,<br>
>>>>>>> startingwfc = 'atomic' ,<br>
>>>>>>> mixing_mode = 'plain' ,<br>
>>>>>>> mixing_beta = 0.7D0 ,<br>
>>>>>>> diagonalization = 'david' ,<br>
>>>>>>> /<br>
>>>>>>> &IONS<br>
>>>>>>> ion_dynamics = 'bfgs' ,<br>
>>>>>>> ion_positions = 'default' ,<br>
>>>>>>> /<br>
>>>>>>> &CELL<br>
>>>>>>> cell_dynamics = 'bfgs' ,<br>
>>>>>>> press = 0.D0 ,<br>
>>>>>>> press_conv_thr = 0.2D0 ,<br>
>>>>>>> cell_factor = 1.5D0 ,<br>
>>>>>>> /<br>
>>>>>>> ATOMIC_SPECIES<br>
>>>>>>> Co 58.93300 Co.pbe-nd-rrkjus.UPF<br>
>>>>>>> Sb 121.76000 Sb.pbe-rrkjus.UPF<br>
>>>>>>> ATOMIC_POSITIONS crystal<br>
>>>>>>> Co 0.25 0.25 0.25 1 1 1<br>
>>>>>>> Co 0.75 0.75 0.25 1 1 1<br>
>>>>>>> Co 0.75 0.25 0.75 1 1 1<br>
>>>>>>> Co 0.25 0.75 0.75 1 1 1<br>
>>>>>>> Co 0.75 0.75 0.75 1 1 1<br>
>>>>>>> Co 0.25 0.25 0.75 1 1 1<br>
>>>>>>> Co 0.25 0.75 0.25 1 1 1<br>
>>>>>>> Co 0.75 0.25 0.25 1 1 1<br>
>>>>>>> Sb 0 0.6646 0.8421 1 1 1<br>
>>>>>>> Sb 0 0.3354 0.8421 1 1 1<br>
>>>>>>> Sb 0 0.6646 0.1579 1 1 1<br>
>>>>>>> Sb 0 0.3354 0.1579 1 1 1<br>
>>>>>>> Sb 0.8421 0 0.6646 1 1 1<br>
>>>>>>> Sb 0.6646 0.8421 0 1 1 1<br>
>>>>>>> Sb 0.8421 0 0.3354 1 1 1<br>
>>>>>>> Sb 0.3354 0.8421 0 1 1 1<br>
>>>>>>> Sb 0.1579 0 0.6646 1 1 1<br>
>>>>>>> Sb 0.6646 0.1579 0 1 1 1<br>
>>>>>>> Sb 0.1579 0 0.3354 1 1 1<br>
>>>>>>> Sb 0. 0. 0. 0 0 0<br>
>>>>>>> Sb 0.5 0.1646 0.3421 1 1 1<br>
>>>>>>> Sb 0.5 0.8354 0.3421 1 1 1<br>
>>>>>>> Sb 0.5 0.1646 0.6579 1 1 1<br>
>>>>>>> Sb 0.5 0.8354 0.6579 1 1 1<br>
>>>>>>> Sb 0.3421 0.5 0.1646 1 1 1<br>
>>>>>>> Sb 0.1646 0.3421 0.5 1 1 1<br>
>>>>>>> Sb 0.3421 0.5 0.8354 1 1 1<br>
>>>>>>> Sb 0.8354 0.3421 0.5 1 1 1<br>
>>>>>>> Sb 0.6579 0.5 0.1646 1 1 1<br>
>>>>>>> Sb 0.1646 0.6579 0.5 1 1 1<br>
>>>>>>> Sb 0.6579 0.5 0.8354 1 1 1<br>
>>>>>>> Sb 0.5 0.5 0.5 0 0 0<br>
>>>>>>> K_POINTS automatic<br>
>>>>>>> 8 8 8 0 0 0<br>
>>>>>>><br>
>>>>>>> /------------------------------------- stress results<br>
>>>>>>> --------------------------------------/<br>
>>>>>>><br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> 0.77<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> 9.48<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> 11.91<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> 4.78<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> -6.89<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> -2.65<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> 1.31<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> 5.44<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> 2.47<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> -2.82<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> -1.30<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> 0.08<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> 0.71<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> 1.11<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> 0.70<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> 0.16<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> -0.77<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> -1.30<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> -1.45<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> -1.23<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> -0.56<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> 0.39<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> 1.24<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> 1.92<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> 2.18<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> 2.16<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> 1.82<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> 1.35<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> 0.75<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> 0.30<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> -0.03<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> -0.37<br>
>>>>>>> entering subroutine stress ...<br>
>>>>>>> total stress (Ry/bohr**3) (kbar)<br>
>>>>>>><br>
>> P=<br>
>><br>
>>>>>>> -0.72<br>
>>>>>>><br>
>>>>>>> /------------------------------------- force results<br>
>>>>>>> --------------------------------------/<br>
>>>>>>><br>
>>>>>>> Total force = 0.072779 Total SCF correction =<br>
>>>>>>><br>
>> 0.000066<br>
>><br>
>>>>>>> Total force = 0.053372 Total SCF correction =<br>
>>>>>>><br>
>> 0.000053<br>
>><br>
>>>>>>> Total force = 0.044120 Total SCF correction =<br>
>>>>>>><br>
>> 0.000023<br>
>><br>
>>>>>>> Total force = 0.045980 Total SCF correction =<br>
>>>>>>><br>
>> 0.000024<br>
>><br>
>>>>>>> Total force = 0.049875 Total SCF correction =<br>
>>>>>>><br>
>> 0.000027<br>
>><br>
>>>>>>> Total force = 0.043061 Total SCF correction =<br>
>>>>>>><br>
>> 0.000055<br>
>><br>
>>>>>>> Total force = 0.033627 Total SCF correction =<br>
>>>>>>><br>
>> 0.000027<br>
>><br>
>>>>>>> Total force = 0.024939 Total SCF correction =<br>
>>>>>>><br>
>> 0.000032<br>
>><br>
>>>>>>> Total force = 0.022018 Total SCF correction =<br>
>>>>>>><br>
>> 0.000009<br>
>><br>
>>>>>>> Total force = 0.015573 Total SCF correction =<br>
>>>>>>><br>
>> 0.000049<br>
>><br>
>>>>>>> Total force = 0.013346 Total SCF correction =<br>
>>>>>>><br>
>> 0.000039<br>
>><br>
>>>>>>> Total force = 0.010870 Total SCF correction =<br>
>>>>>>><br>
>> 0.000017<br>
>><br>
>>>>>>> Total force = 0.010344 Total SCF correction =<br>
>>>>>>><br>
>> 0.000031<br>
>><br>
>>>>>>> Total force = 0.016943 Total SCF correction =<br>
>>>>>>><br>
>> 0.000021<br>
>><br>
>>>>>>> Total force = 0.015429 Total SCF correction =<br>
>>>>>>><br>
>> 0.000031<br>
>><br>
>>>>>>> Total force = 0.013450 Total SCF correction =<br>
>>>>>>><br>
>> 0.000013<br>
>><br>
>>>>>>> Total force = 0.015799 Total SCF correction =<br>
>>>>>>><br>
>> 0.000010<br>
>><br>
>>>>>>> Total force = 0.023243 Total SCF correction =<br>
>>>>>>><br>
>> 0.000032<br>
>><br>
>>>>>>> Total force = 0.028594 Total SCF correction =<br>
>>>>>>><br>
>> 0.000015<br>
>><br>
>>>>>>> Total force = 0.038065 Total SCF correction =<br>
>>>>>>><br>
>> 0.000030<br>
>><br>
>>>>>>> Total force = 0.044262 Total SCF correction =<br>
>>>>>>><br>
>> 0.000073<br>
>><br>
>>>>>>> Total force = 0.048789 Total SCF correction =<br>
>>>>>>><br>
>> 0.000054<br>
>><br>
>>>>>>> Total force = 0.053071 Total SCF correction =<br>
>>>>>>><br>
>> 0.000047<br>
>><br>
>>>>>>> Total force = 0.057755 Total SCF correction =<br>
>>>>>>><br>
>> 0.000030<br>
>><br>
>>>>>>> Total force = 0.061205 Total SCF correction =<br>
>>>>>>><br>
>> 0.000057<br>
>><br>
>>>>>>> Total force = 0.063732 Total SCF correction =<br>
>>>>>>><br>
>> 0.000055<br>
>><br>
>>>>>>> Total force = 0.065333 Total SCF correction =<br>
>>>>>>><br>
>> 0.000069<br>
>><br>
>>>>>>> Total force = 0.067697 Total SCF correction =<br>
>>>>>>><br>
>> 0.000029<br>
>><br>
>>>>>>> Total force = 0.071297 Total SCF correction =<br>
>>>>>>><br>
>> 0.000042<br>
>><br>
>>>>>>> Total force = 0.075401 Total SCF correction =<br>
>>>>>>><br>
>> 0.000020<br>
>><br>
>>>>>>> Total force = 0.080403 Total SCF correction =<br>
>>>>>>><br>
>> 0.000064<br>
>><br>
>>>>>>> Total force = 0.086012 Total SCF correction =<br>
>>>>>>><br>
>> 0.000030<br>
>><br>
>>>>>>> Total force = 0.091511 Total SCF correction =<br>
>>>>>>><br>
>> 0.000033<br>
>><br>
>>>>>>><br>
>>>>>>><br>
>>>>>>><br>
>>>> ------------------------------------------------------------------------<br>
>>>><br>
>>>><br>
>>>>>>> _______________________________________________<br>
>>>>>>> Pw_forum mailing list<br>
>>>>>>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>>>>>>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
>>>>>>><br>
>>>>>>><br>
>>>>>>><br>
>>>>>>><br>
>>>>>> _______________________________________________<br>
>>>>>> Pw_forum mailing list<br>
>>>>>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>>>>>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
>>>>>><br>
>>>>>><br>
>>>>>><br>
>>>>>><br>
>> ------------------------------------------------------------------------<br>
>><br>
>>>>> _______________________________________________<br>
>>>>> Pw_forum mailing list<br>
>>>>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>>>>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
>>>>><br>
>>>>><br>
>>>>><br>
>>>> _______________________________________________<br>
>>>> Pw_forum mailing list<br>
>>>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>>>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
>>>><br>
>>>><br>
>>>><br>
>>> ------------------------------------------------------------------------<br>
>>><br>
>>> _______________________________________________<br>
>>> Pw_forum mailing list<br>
>>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
>>><br>
>>><br>
>> _______________________________________________<br>
>> Pw_forum mailing list<br>
>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
>><br>
>><br>
><br>
><br>
> ------------------------------------------------------------------------<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br>
<br>
_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
</div></div></blockquote></div><br>