<p>The bad convergence is because you have something wrong. The energy values all have a "WARNING" written which you cannot ignore. Do a "grep :WARN *.scf", read what you get, think about it then change what is wrong.</p>
<p>---------------------------<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi<br>
</p>
<div class="gmail_quote">On Jan 1, 2012 1:42 AM, "Aaron" <<a href="mailto:nkleof@gmail.com">nkleof@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear all,<br><br> I'm doing calculation of a slab, which consist of 57 atoms ( 33 inequivalent atoms ). The calculation is spin-polarized. A 15x15x1 k-mesh has been used. It turns out that the convergence is bad. Please help me check the following information and give me advice. Should I continue this calculation, or restart a new calculation with some new parameters?<br>
Any reply will be appreciated.<br><br>------------------------- :ENE in case.scf:<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88970.76119434<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.55368537<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.16941431<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -88968.03912993<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.68755059<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88967.80215123<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88967.93933901<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.14945832<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88968.56474587<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.85478032<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88970.01310422<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.92498322<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.88987089<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88970.99270927<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88971.37923133<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.62194491<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.63323168<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.79113500<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.68656245<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.75234085<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.74084232<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.75459342<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.67971338<br>
<span style="background-color:rgb(255,102,102)">:ENE : *WARNING** TOTAL ENERGY IN Ry = -88972.59206135</span><br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88970.09788561<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.71134763<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.65026825<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.76960919<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.72495353<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.96868961<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.82611058<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.75873998<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.81614301<br><span style="background-color:rgb(255,102,102)">:ENE : *WARNING** TOTAL ENERGY IN Ry = -88980.93120865</span><br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.90919185<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.73293310<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.86753359<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88970.00908309<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.79478734<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.80093453<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.86255064<br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88970.01360198<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.85858743<br><span style="background-color:rgb(255,102,102)">:ENE : *WARNING** TOTAL ENERGY IN Ry = -88982.76219515</span><br>:ENE : *WARNING** TOTAL ENERGY IN Ry = -88969.86372363<br>
------------------------- :DIS in case.scf:<br>:DIS : CHARGE DISTANCE ( 0.7982034 for atom 15 spin 2) 1.0418638<br>:DIS : CHARGE DISTANCE ( 0.7809336 for atom 14 spin 2) 0.9598266<br>:DIS : CHARGE DISTANCE ( 0.7442042 for atom 15 spin 2) 0.9715543<br>
:DIS : CHARGE DISTANCE ( 0.5141804 for atom 19 spin 2) 0.6944980<br>:DIS : CHARGE DISTANCE ( 1.2512639 for atom 7 spin 2) 0.9506050<br>:DIS : CHARGE DISTANCE ( 0.5333293 for atom 24 spin 2) 0.7335620<br>
:DIS : CHARGE DISTANCE ( 0.4703540 for atom 19 spin 2) 0.6817463<br>:DIS : CHARGE DISTANCE ( 1.0985985 for atom 15 spin 2) 0.7018268<br>:DIS : CHARGE DISTANCE ( 0.5190654 for atom 7 spin 2) 0.5737080<br>
:DIS : CHARGE DISTANCE ( 0.5930239 for atom 7 spin 2) 0.4507894<br>:DIS : CHARGE DISTANCE ( 0.5360123 for atom 7 spin 2) 0.3635346<br>:DIS : CHARGE DISTANCE ( 0.4692735 for atom 7 spin 2) 0.3221905<br>
:DIS : CHARGE DISTANCE ( 0.4399955 for atom 7 spin 2) 0.2814369<br>:DIS : CHARGE DISTANCE ( 1.6615777 for atom 11 spin 2) 0.4536299<br>:DIS : CHARGE DISTANCE ( 1.4207985 for atom 14 spin 2) 0.4995222<br>
:DIS : CHARGE DISTANCE ( 0.3803793 for atom 24 spin 2) 0.2128652<br>:DIS : CHARGE DISTANCE ( 0.3564555 for atom 14 spin 2) 0.2124326<br>:DIS : CHARGE DISTANCE ( 0.3982211 for atom 11 spin 2) 0.2302895<br>
:DIS : CHARGE DISTANCE ( 0.3767008 for atom 11 spin 2) 0.2156387<br>:DIS : CHARGE DISTANCE ( 0.3729791 for atom 11 spin 2) 0.2209133<br>:DIS : CHARGE DISTANCE ( 0.3701888 for atom 11 spin 2) 0.2220156<br>
:DIS : CHARGE DISTANCE ( 0.3805732 for atom 11 spin 2) 0.2205764<br>:DIS : CHARGE DISTANCE ( 0.3548771 for atom 11 spin 2) 0.2157335<br><span style="background-color:rgb(255,102,102)">:DIS : CHARGE DISTANCE ( 2.0203657 for atom 11 spin 2) 0.6135812</span><br>
:DIS : CHARGE DISTANCE ( 0.5768135 for atom 14 spin 2) 0.2920826<br>:DIS : CHARGE DISTANCE ( 0.3311598 for atom 11 spin 2) 0.2039657<br>:DIS : CHARGE DISTANCE ( 0.3594880 for atom 14 spin 2) 0.2043722<br>
:DIS : CHARGE DISTANCE ( 0.3568606 for atom 11 spin 2) 0.1910453<br>:DIS : CHARGE DISTANCE ( 0.3891984 for atom 19 spin 2) 0.1672653<br>:DIS : CHARGE DISTANCE ( 0.4928319 for atom 11 spin 2) 0.1932572<br>
:DIS : CHARGE DISTANCE ( 0.4289631 for atom 11 spin 2) 0.1645696<br>:DIS : CHARGE DISTANCE ( 0.4359312 for atom 11 spin 2) 0.1607402<br>:DIS : CHARGE DISTANCE ( 0.4344069 for atom 11 spin 2) 0.1695112<br>
<span style="background-color:rgb(255,102,102)">:DIS : CHARGE DISTANCE ( 2.4627283 for atom 19 spin 2) 1.0594578</span><br>:DIS : CHARGE DISTANCE ( 0.3992118 for atom 19 spin 2) 0.1904809<br>
:DIS : CHARGE DISTANCE ( 0.3253424 for atom 19 spin 2) 0.1462610<br>:DIS : CHARGE DISTANCE ( 0.4324029 for atom 11 spin 2) 0.1685336<br>:DIS : CHARGE DISTANCE ( 0.3904990 for atom 11 spin 2) 0.1712067<br>
:DIS : CHARGE DISTANCE ( 0.3440016 for atom 14 spin 2) 0.1373194<br>:DIS : CHARGE DISTANCE ( 0.3293768 for atom 19 spin 2) 0.1386820<br>:DIS : CHARGE DISTANCE ( 0.3298396 for atom 19 spin 2) 0.1499988<br>
:DIS : CHARGE DISTANCE ( 0.4423684 for atom 19 spin 2) 0.1777106<br>:DIS : CHARGE DISTANCE ( 0.3119151 for atom 19 spin 2) 0.1501584<br><span style="background-color:rgb(255,102,102)">:DIS : CHARGE DISTANCE ( 2.8977140 for atom 3 spin 2) 1.2116262</span><br>
:DIS : CHARGE DISTANCE ( 0.3434130 for atom 14 spin 2) 0.1551005<br>------------------------- :CTO in case.scf:<br>:CTO : TOTAL INTERSTITIAL CHARGE= 120.5989867<br>:CTO : TOTAL INTERSTITIAL CHARGE= 121.0389771<br>
:CTO : TOTAL INTERSTITIAL CHARGE= 121.6039022<br>:CTO : TOTAL INTERSTITIAL CHARGE= 121.4896389<br>:CTO : TOTAL INTERSTITIAL CHARGE= 121.4249449<br>:CTO : TOTAL INTERSTITIAL CHARGE= 121.5853851<br>:CTO : TOTAL INTERSTITIAL CHARGE= 121.8670544<br>
:CTO : TOTAL INTERSTITIAL CHARGE= 121.8945854<br>:CTO : TOTAL INTERSTITIAL CHARGE= 122.2731017<br>:CTO : TOTAL INTERSTITIAL CHARGE= 122.5879119<br>:CTO : TOTAL INTERSTITIAL CHARGE= 122.7398177<br>:CTO : TOTAL INTERSTITIAL CHARGE= 122.7890675<br>
:CTO : TOTAL INTERSTITIAL CHARGE= 122.8671952<br>:CTO : TOTAL INTERSTITIAL CHARGE= 122.9118215<br>:CTO : TOTAL INTERSTITIAL CHARGE= 122.9706327<br>:CTO : TOTAL INTERSTITIAL CHARGE= 123.0089825<br>:CTO : TOTAL INTERSTITIAL CHARGE= 123.0076214<br>
:CTO : TOTAL INTERSTITIAL CHARGE= 123.0070107<br>:CTO : TOTAL INTERSTITIAL CHARGE= 123.0583865<br>:CTO : TOTAL INTERSTITIAL CHARGE= 123.0613548<br>:CTO : TOTAL INTERSTITIAL CHARGE= 123.0262299<br>:CTO : TOTAL INTERSTITIAL CHARGE= 123.0553550<br>
:CTO : TOTAL INTERSTITIAL CHARGE= 123.0479295<br>:CTO : TOTAL INTERSTITIAL CHARGE= 123.0186461<br>:CTO : TOTAL INTERSTITIAL CHARGE= 123.0327984<br>:CTO : TOTAL INTERSTITIAL CHARGE= 123.0581874<br>:CTO : TOTAL INTERSTITIAL CHARGE= 123.0759784<br>
:CTO : TOTAL INTERSTITIAL CHARGE= 123.0876125<br>:CTO : TOTAL INTERSTITIAL CHARGE= 123.0737778<br>:CTO : TOTAL INTERSTITIAL CHARGE= 123.0944867<br>:CTO : TOTAL INTERSTITIAL CHARGE= 123.0395470<br>:CTO : TOTAL INTERSTITIAL CHARGE= 122.9992772<br>
:CTO : TOTAL INTERSTITIAL CHARGE= 122.8077560<br>:CTO : TOTAL INTERSTITIAL CHARGE= 123.0626520<br>:CTO : TOTAL INTERSTITIAL CHARGE= 122.9592406<br>:CTO : TOTAL INTERSTITIAL CHARGE= 122.9543198<br>:CTO : TOTAL INTERSTITIAL CHARGE= 122.9451464<br>
:CTO : TOTAL INTERSTITIAL CHARGE= 122.9079285<br>:CTO : TOTAL INTERSTITIAL CHARGE= 122.9069313<br>:CTO : TOTAL INTERSTITIAL CHARGE= 122.8559103<br>:CTO : TOTAL INTERSTITIAL CHARGE= 122.8499131<br>:CTO : TOTAL INTERSTITIAL CHARGE= 122.8672905<br>
:CTO : TOTAL INTERSTITIAL CHARGE= 122.9605332<br>:CTO : TOTAL INTERSTITIAL CHARGE= 122.9068746<br>:CTO : TOTAL INTERSTITIAL CHARGE= 122.8987381<br><br>
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<br></blockquote></div>