 Re: input file for the restart calculation ( No.1 ) |
- Date: 2021/04/13 11:44
- Name: Naoya Yamaguchi
- Dear reza,
>is there a difference between using system name.dat or system name.dat# for restarting the scf calculation to reach the respective NormRd?
The values for the following parameters in input files for restart calculations are different from the default.
scf.restart
Grid_Origin
>is there difference between final structure used in files system name.dat and system name.dat#?
*.dat files don't include the final structures except for "Nomd" for "MD.Type".
>Is it necessary to make changes to the input file for restart, such as change in the parameters?
The following parameters must be set as appropriate.
scf.restart (http://www.openmx-square.org/openmx_man3.9/node44.html)
Grid_Origin (http://www.openmx-square.org/openmx_man3.9/node38.html)
Regards,
Naoya Yamaguchi
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| Re: input file for the restart calculation ( No.2 ) |
- Date: 2021/04/13 13:47
- Name: reza <majidiniareza@gmail.com>
- thanks a lot Mr.Yamaguchi
my calculations are nomd.
and i used system name.dat file with changes in mixing parameters with system name_rst in the second calculation to reach lower normrd.
Like what was done for the C60 in the manual.
Is there a problem with my calculations?
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| Re: input file for the restart calculation ( No.3 ) |
- Date: 2021/04/13 20:59
- Name: Naoya Yamaguchi
- Dear reza,
>Is there a problem with my calculations?
How "NormRD" decreases depends on calculations. If the result of some important quantities such as electronic density is physically correct, there are no problems.
Regards,
Naoya Yamaguchi
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| Re: input file for the restart calculation ( No.4 ) |
- Date: 2021/04/13 22:44
- Name: reza <majidiniareza@gmail.com>
- tahnks a lot for your reply Mr.yamaguchi
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| Re: input file for the restart calculation ( No.5 ) |
- Date: 2021/04/14 22:50
- Name: reza <majidiniareza@gmail.com>
- Hello Mr.yamaguchi
we continue the calculation in the nomd calculation to reach the respective normrd. in first calculation system name.dat# is created that used as input file for second calculation. in this step, the system name.dat## is created. if we want to continue the calculation, which maust be used, system name.dat# or system name.dat##.
also i noticed that the lattice constants in the out file of higher steps change slightly. is it logical?
thanks a lot.
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| Re: input file for the restart calculation ( No.6 ) |
- Date: 2021/04/15 00:34
- Name: Naoya Yamaguchi
- Dear reza,
>if we want to continue the calculation, which maust be used, system name.dat# or system name.dat##.
For "Nomd", *.dat## is equivalent to *.dat#.
>also i noticed that the lattice constants in the out file of higher steps change slightly. is it logical?
The values of cell parameters are expressed with floating point numbers, so that there can be slight changes.
Regards,
Naoya Yamaguchi
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| Re: input file for the restart calculation ( No.7 ) |
- Date: 2021/04/15 01:30
- Name: reza <majidiniareza@gmail.com>
- thanks a lot Mr.yamaguchi for your reply.
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| Re: input file for the restart calculation ( No.8 ) |
- Date: 2021/04/15 01:49
- Name: reza <majidiniareza@gmail.com>
- and as a final question.
is it necessary to make change in .dat# such as change in mixing parameters or it is not necessary ?
thanks a lot.
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| Re: input file for the restart calculation ( No.9 ) |
- Date: 2021/04/15 02:17
- Name: Naoya Yamaguchi
- Dear reza,
>is it necessary to make change in .dat# such as change in mixing parameters or it is not necessary ?
It is not necessary unless the problem to be solved changes or calculations are difficult to converge.
Regards,
Naoya Yamaguchi
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input file for the restart calculation