Different results for FSM calculations using ELK 1-4-22 and 2-2-80

2013-11-01
2014-01-27
  • Jagdish Kumar

    Jagdish Kumar - 2013-11-01

    Hi All.
    I was interested to do some FSM calculations with ELK. It was good to see faster version of ELK as 2-2-**.
    I did some calculations with ELK 2-2-80 and ELK-2-2-50 for BCC Fe. I was unable to find the expected minimum near 2.2mu_B for Fe. To cross check the same I did the same calculations with ELK 1-4-22 version. I was Happy to see the expected minimum near 2.2mu_B. Please check if I am doing something wrong or there is some problem with the newer versions.
    ![FSM results for BCC Fe](file:///home/jagdish/Desktop/FSM_Fe.png
    Unable to upload plots so please have a look at the data below:
    M versus E using 1.4.22
    0.0000000 -1270.55489492
    0.1997940 -1270.55521956
    0.3997977 -1270.55598455
    0.5998887 -1270.55743382
    0.7997581 -1270.55911423
    0.9994673 -1270.56144508
    1.1996944 -1270.56374867
    1.4003117 -1270.56636446
    1.6002959 -1270.56867453
    1.7997263 -1270.57062075
    1.9997007 -1270.57186800
    2.2001160 -1270.57268080
    2.3998703 -1270.57202572
    2.6000130 -1270.57043525
    2.8000000 -1270.56587546
    3.0000000 -1270.55926532
    3.2000000 -1270.54796914
    3.4000000 -1270.53172106
    3.6000000 -1270.51057170
    3.8000000 -1270.48083688
    4.0000000 -1270.44171839

    M versus E data using 2.2.80
    0.0000000 -1270.55762187
    0.1997940 -1270.55744662
    0.3997977 -1270.55662953
    0.5998887 -1270.55550154
    0.7997581 -1270.55393440
    1.0002874 -1270.55264699
    1.1996944 -1270.55188241
    1.4003117 -1270.55139195
    1.6002959 -1270.55449893
    1.7997263 -1270.55833697
    1.9997007 -1270.56341811
    2.2001160 -1270.56774168
    2.3998703 -1270.58881622
    2.6000130 -1270.59584955
    2.8000000 -1270.64390468
    3.0000000 -1270.69170028
    3.2012049 -1270.76758715
    3.3999661 -1270.82885296
    3.5996495 -1270.95849887
    3.7995177 -1271.09136584
    4.0000000 -1271.29887691

    With regards
    Jagdish

     
  • John Kay Dewhurst

    Hi Jagdish,

    You're quite right, the FSM effective field was not removed from the total energy in version 2.x .

    I've now fixed this and will upload 2.2.9 tonight.

    Thanks for the careful testing.

    Cheers,
    Kay.

     
  • Jagdish Kumar

    Jagdish Kumar - 2013-11-04

    Hi Kay,
    Thanks for the quick response.
    waiting for the new version.
    regards
    Jagdish

     
  • John Kay Dewhurst

    The new version (2.2.9) has been uploaded. Let me know if everything is OK.

    Cheers, K.

     
  • Jagdish Kumar

    Jagdish Kumar - 2014-01-27

    Its working fine now.
    Thanks for the updated version.

     

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