<div dir="ltr"><div><div><div>May be that's the problem. I do not know. In my case when I am using MSR1a from the start I have following first and last twenty iterations (total iterations done 353)<br></div>In the beginning<br> @apollo1:~/WIEN2k/BIFO/BIFOfm_opt.notConverged> grep ':DIS' BIFOfm_opt.scf |head -n 20<br>:DIS : CHARGE DISTANCE ( 1.5480230 for atom 3 spin 2) 2.9889210<br>:DIS : CHARGE DISTANCE ( 1.5211523 for atom 3 spin 2) 2.9706305<br>:DIS : CHARGE DISTANCE ( 1.4962133 for atom 3 spin 2) 2.9509438<br>:DIS : CHARGE DISTANCE ( 0.6611988 for atom 4 spin 2) 2.0199026<br>:DIS : CHARGE DISTANCE ( 0.5130120 for atom 7 spin 1) 1.4996460<br>:DIS : CHARGE DISTANCE ( 1.5855911 for atom 3 spin 2) 1.7547217<br>:DIS : CHARGE DISTANCE ( 1.1743502 for atom 2 spin 2) 1.1403985<br>:DIS : CHARGE DISTANCE ( 0.3870312 for atom 2 spin 1) 0.6587065<br>:DIS : CHARGE DISTANCE ( 0.1511115 for atom 4 spin 1) 0.2916187<br>:DIS : CHARGE DISTANCE ( 0.2536641 for atom 2 spin 2) 0.2954804<br>:DIS : CHARGE DISTANCE ( 0.2437197 for atom 3 spin 2) 0.1877415<br>:DIS : CHARGE DISTANCE ( 0.1295002 for atom 3 spin 2) 0.1272723<br>:DIS : CHARGE DISTANCE ( 0.0542154 for atom 3 spin 1) 0.0736591<br>:DIS : CHARGE DISTANCE ( 0.0454814 for atom 2 spin 2) 0.0537356<br>:DIS : CHARGE DISTANCE ( 0.0162337 for atom 3 spin 2) 0.0281464<br>:DIS : CHARGE DISTANCE ( 0.0198041 for atom 2 spin 1) 0.0298966<br>:DIS : CHARGE DISTANCE ( 0.0262686 for atom 2 spin 1) 0.0336400<br>:DIS : CHARGE DISTANCE ( 0.0365492 for atom 3 spin 2) 0.0221143<br>:DIS : CHARGE DISTANCE ( 0.0289619 for atom 3 spin 2) 0.0288076<br>:DIS : CHARGE DISTANCE ( 0.0174376 for atom 2 spin 2) 0.0222305<br>In the end<br>@apollo1:~/WIEN2k/BIFO/BIFOfm_opt.notConverged> grep ':DIS' BIFOfm_opt.scf |tail -n 20<br>:DIS : CHARGE DISTANCE ( 0.1054874 for atom 2 spin 2) 0.0714634<br>:DIS : CHARGE DISTANCE ( 0.1003643 for atom 2 spin 2) 0.0608582<br>:DIS : CHARGE DISTANCE ( 0.0849702 for atom 2 spin 2) 0.0514840<br>:DIS : CHARGE DISTANCE ( 0.0797474 for atom 2 spin 2) 0.0479970<br>:DIS : CHARGE DISTANCE ( 0.1203651 for atom 2 spin 2) 0.0725206<br>:DIS : CHARGE DISTANCE ( 0.0828833 for atom 2 spin 2) 0.0525715<br>:DIS : CHARGE DISTANCE ( 0.0811741 for atom 2 spin 1) 0.0533448<br>:DIS : CHARGE DISTANCE ( 0.0898734 for atom 2 spin 2) 0.0564758<br>:DIS : CHARGE DISTANCE ( 0.0974421 for atom 2 spin 2) 0.0551581<br>:DIS : CHARGE DISTANCE ( 0.1025940 for atom 2 spin 2) 0.0695913<br>:DIS : CHARGE DISTANCE ( 0.1314433 for atom 2 spin 2) 0.0743636<br>:DIS : CHARGE DISTANCE ( 0.1396134 for atom 2 spin 2) 0.0786278<br>:DIS : CHARGE DISTANCE ( 0.1336743 for atom 2 spin 2) 0.0870412<br>:DIS : CHARGE DISTANCE ( 0.1353683 for atom 2 spin 2) 0.0953073<br>:DIS : CHARGE DISTANCE ( 0.1703568 for atom 2 spin 2) 0.1134655<br>:DIS : CHARGE DISTANCE ( 0.1474875 for atom 2 spin 2) 0.1027440<br>:DIS : CHARGE DISTANCE ( 0.1622389 for atom 2 spin 2) 0.1171635<br>:DIS : CHARGE DISTANCE ( 0.1458801 for atom 2 spin 2) 0.1016285<br>:DIS : CHARGE DISTANCE ( 0.1241104 for atom 2 spin 2) 0.0775826<br>:DIS : CHARGE DISTANCE ( 0.1199086 for atom 2 spin 2) 0.0741725<br></div> Clearly something is not right, but I don't know.<br></div>Cheers, <br></div><div class="gmail_extra"><br><div class="gmail_quote">On 16 December 2014 at 14:30, Lyudmila Dobysheva <span dir="ltr"><<a href="mailto:lyuka17@mail.ru" target="_blank">lyuka17@mail.ru</a>></span> wrote:<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">On 16.12.2014 12:53, Shafqat Hussain Shah wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Even if I do a simple scf calculation with<br>
MSR1, the charge does not converge with -cc 0.001 for about 200<br>
iterations.<br>
</blockquote>
<br></span>
Here I do not quite understand you: in the first letter you have written that you "have successfully optimized the volume and various ratios of lattice parameters of an orthorhombic system (Bi2Fe4O9) without any problem"<br>
So you must have the converged solution with the minimum energy at some set of lattice parameters. Why then you have large :DIS in the first iteration?<br>
Here is what I usually have in the end of the preliminary convergence (20 iterations without MSR1a):<br>
:DIS:( 0.0124887 for atom 4 spin 1) 0.0030037<br>
:DIS:( 0.0050306 for atom 4 spin 1) 0.0021021<br>
:DIS:( 0.0054556 for atom 1 spin 1) 0.0019236<br>
:DIS:( 0.0211810 for atom 4 spin 1) 0.0046004<br>
:DIS:( 0.0183071 for atom 4 spin 1) 0.0025405<br>
And this is a beginning of MSRa procedure (21th and the next iterations):<br>
:DIS ( 0.0044783 for atom 4 spin 1) 0.0009972<br>
:DIS ( 0.0037457 for atom 4 spin 1) 0.0009896<br>
:DIS ( 0.0014455 for atom 2 spin 1) 0.0005299<br>
:DIS ( 0.0020608 for atom 3 spin 1) 0.0007989<div class="HOEnZb"><div class="h5"><br>
<br>
Best regards<br>
Lyudmila Dobysheva<br>
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</div></div></blockquote></div><br clear="all"><br>-- <br><div class="gmail_signature">Dr. Shafqat Hussain Shah<br></div>
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