If I understand correctly the parameter bfieldc is used to initially brake the spin symmetry, while it will be zero at the end of the calculation. Is there a way to keep the external field fixed in order to examine the effect on the material of interest?
Thanks
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If you want to keep the field switched on just set
reducebf
1
which is the default value. As can be seen from the manual this parameter controls the reduction of the field during self consistent cycles, which become multiplied by this value for each iteration. Consequently, the ''1'' value keeps it constant. One last remark please keep in mind that the fields in elk are entered in atomic units
Bfield=1au==1715.2554659 Tesla
best regards
Michael
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Deal All,
If I understand correctly the parameter bfieldc is used to initially brake the spin symmetry, while it will be zero at the end of the calculation. Is there a way to keep the external field fixed in order to examine the effect on the material of interest?
Thanks
hi Myron,
If you want to keep the field switched on just set
reducebf
1
which is the default value. As can be seen from the manual this parameter controls the reduction of the field during self consistent cycles, which become multiplied by this value for each iteration. Consequently, the ''1'' value keeps it constant. One last remark please keep in mind that the fields in elk are entered in atomic units
Bfield=1au==1715.2554659 Tesla
best regards
Michael
Thanks Michael.