[Wien] Regarding warning in energies for SCF calculations

[Gavin Abo]

You're right, that's for RKMAX 7.  I get 13098 for RKMAX 3 and min-RMT 
0.5.  So setting NMATMAX to 20000 should fix the problem, if the 
computer has at least 2 GB of RAM.

On 10/15/2012 11:14 AM, Laurence Marks wrote:
> I think you have overestimated a bit, maybe you used 7 in TAG.in1 (the
> default) and did not reduce it. With RKMAX 3.0 and min-RMT 0.53 (the
> hydrogens) I get 11052. Therefore changing NMATMAX to (for instance)
> 13000 should be enough and will fit in most clusters.
>
> On Mon, Oct 15, 2012 at 11:51 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:
>> You should first determine how much RAM your system has (e.g.,
>> http://www.unixtutorial.org/2008/06/physical-memory-size-in-linux/).
>>
>> I estimate that a computer or cluster needs greater than 16.5 GB of RAM to
>> perform your calculation.
>>
>> How RAM was estimated:
>>
>> 1. In ./siteconfig, the maximum matrix size NMATMAX was "temporarily"
>> changed to a large number 999999 (must be greater than the matrix size found
>> later in step 5) and then lapw1 was recompiled.
>> 2. Initialize the calculation (TAG.struct, TAG.in1, TAG.in2, and no
>> spin-polarization)
>> 3. x lapw0
>> 4. x lapw1 -nmat_only
>> 5. The matrix size was 164586 in the file TAG.nmat_only.
>>
>> In the UG, NMATMAX=10000 ==> 1GB (real).
>>
>> 164568*(1 GB/10000) = 16.4568 GB
>>
>> On Sun, Oct 14, 2012 at 12:47 PM, Kondaiah Samudrala
>> <konda.physics at gmail.com> wrote:
>>
>> Dear Sir,
>> Thank you for reply. While checking grep -e WARNING *.scf, i got below
>> error.
>>
>> grep WARN *.scf
>> :WARN :      WARNING: RKmax reduced due to NMATMAX
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3716.32283352
>> :WARN :      WARNING: RKmax reduced due to NMATMAX
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3716.00906001
>> :WARN :      WARNING: RKmax reduced due to NMATMAX
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3715.32997770
>> :WARN :      WARNING: RKmax reduced due to NMATMAX
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3714.08880483
>> :WARN :      WARNING: RKmax reduced due to NMATMAX
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3713.94613786
>> :WARN :      WARNING: RKmax reduced due to NMATMAX
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3713.93614806
>> :WARN :      WARNING: RKmax reduced due to NMATMAX
>> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -3713.92433048
>>
>>
>> Pls help me
>>
>>
>> with regards
>> S.Appalakondaiah
>>
>>
>>
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