Yes, the enthalpy is decreasing the enthalpy is decreasing. Below the values 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><span style="visibility: visible;" id="main"><span style="visibility: visible;" id="search"><em></em></span></span><br>
<div class="gmail_quote">On Fri, Aug 20, 2010 at 2:53 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;">
is the enthalpy decreasing during the relaxation ?<br>
<div><div></div><div class="h5">stefano<br>
<br>
Andre Martinotto wrote:<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 <<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>
>>> Dear all,<br>
>>><br>
>>> I'm trying to make a vc-relax optimization of a structure with vacancies,<br>
>>> but I'm having some problems for convergence. I have a problem with<br>
>>><br>
>> forces<br>
>><br>
>>> convergence. Below the input file as are the force and stress 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) P=<br>
>>> 0.77<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> 9.48<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> 11.91<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> 4.78<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> -6.89<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> -2.65<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> 1.31<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> 5.44<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> 2.47<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> -2.82<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> -1.30<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> 0.08<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> 0.71<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> 1.11<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> 0.70<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> 0.16<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> -0.77<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> -1.30<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> -1.45<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> -1.23<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> -0.56<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> 0.39<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> 1.24<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> 1.92<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> 2.18<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> 2.16<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> 1.82<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> 1.35<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> 0.75<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> 0.30<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> -0.03<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> -0.37<br>
>>> entering subroutine stress ...<br>
>>> total stress (Ry/bohr**3) (kbar) P=<br>
>>> -0.72<br>
>>><br>
>>> /------------------------------------- force results<br>
>>> --------------------------------------/<br>
>>><br>
>>> Total force = 0.072779 Total SCF correction = 0.000066<br>
>>> Total force = 0.053372 Total SCF correction = 0.000053<br>
>>> Total force = 0.044120 Total SCF correction = 0.000023<br>
>>> Total force = 0.045980 Total SCF correction = 0.000024<br>
>>> Total force = 0.049875 Total SCF correction = 0.000027<br>
>>> Total force = 0.043061 Total SCF correction = 0.000055<br>
>>> Total force = 0.033627 Total SCF correction = 0.000027<br>
>>> Total force = 0.024939 Total SCF correction = 0.000032<br>
>>> Total force = 0.022018 Total SCF correction = 0.000009<br>
>>> Total force = 0.015573 Total SCF correction = 0.000049<br>
>>> Total force = 0.013346 Total SCF correction = 0.000039<br>
>>> Total force = 0.010870 Total SCF correction = 0.000017<br>
>>> Total force = 0.010344 Total SCF correction = 0.000031<br>
>>> Total force = 0.016943 Total SCF correction = 0.000021<br>
>>> Total force = 0.015429 Total SCF correction = 0.000031<br>
>>> Total force = 0.013450 Total SCF correction = 0.000013<br>
>>> Total force = 0.015799 Total SCF correction = 0.000010<br>
>>> Total force = 0.023243 Total SCF correction = 0.000032<br>
>>> Total force = 0.028594 Total SCF correction = 0.000015<br>
>>> Total force = 0.038065 Total SCF correction = 0.000030<br>
>>> Total force = 0.044262 Total SCF correction = 0.000073<br>
>>> Total force = 0.048789 Total SCF correction = 0.000054<br>
>>> Total force = 0.053071 Total SCF correction = 0.000047<br>
>>> Total force = 0.057755 Total SCF correction = 0.000030<br>
>>> Total force = 0.061205 Total SCF correction = 0.000057<br>
>>> Total force = 0.063732 Total SCF correction = 0.000055<br>
>>> Total force = 0.065333 Total SCF correction = 0.000069<br>
>>> Total force = 0.067697 Total SCF correction = 0.000029<br>
>>> Total force = 0.071297 Total SCF correction = 0.000042<br>
>>> Total force = 0.075401 Total SCF correction = 0.000020<br>
>>> Total force = 0.080403 Total SCF correction = 0.000064<br>
>>> Total force = 0.086012 Total SCF correction = 0.000030<br>
>>> Total force = 0.091511 Total SCF correction = 0.000033<br>
>>><br>
>>><br>
>>> ------------------------------------------------------------------------<br>
>>><br>
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>>><br>
>>><br>
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</div></div></blockquote></div><br>