[Pw_forum] one Question

[Altaf Ur Rahman]

Dear Experts, I hope all of you will be fine and doing very will
We are calculating the Charge (Spin) density of 64 atoms unit cell. We have
successfully finished or completed scf and nscf calculations with 16
processors in parallel. However when we submit the following rho.in file
then it does not give us the charge(Spin) density even the calculation run
for three days. We faced no problem while calculating charge density of
small unite cell.
Please any help will be appreciated
&inputpp
    prefix  = 'System'
    outdir = './'
    filplot = 'System.spin'
    plot_num= 6
 /
&plot
    nfile = 1
    filepp(1) = 'System.spin'
    weight(1) = 1.0
    iflag = 3
    output_format = 3
    fileout = 'System.spin.xsf'
    x0(1) = 0.0, x0(2)= 0.0, x0(3) = 0.0,
    e1(1) = 0.0, e1(2)= 0.0, e1(3) = 0.0,
    e2(1) =-1.5, e2(2)=0.86, e2(3) = 0.0,
    e3(1) = 0.0, e3(2)= 0.0, e3(3) = 4.0,

    nx=56, ny=40 , nz=60
 /
Altaf Ur Rahman
PhD Student
Department of Physics
Quaid-i-Azam University Islamabad Pakistan

On Mon, Apr 3, 2017 at 2:39 PM, Altaf Ur Rahman <altafqau1 at gmail.com> wrote:

> thanks a lot Sir, for good discussion
> Thanks
> Altaf
>
> On Mon, Apr 3, 2017 at 1:07 PM, Giuseppe Mattioli <
> giuseppe.mattioli at ism.cnr.it> wrote:
>
>>
>> Dear Altaf
>> scf.out shows a fast on-the-fly estimate of atomic magnetization. It is
>> not very accurate and its purpose is to check that your system is
>> approximately
>> converging to the desired/expected magnetic state. pdos.out contains the
>> Lowdin partitioning of (valence) charge density projected on the
>> pseudopotential atomic wavefunctions, instead. It is reliable in the
>> limit of reliability of Lowdin charges.
>> HTH
>> Giuseppe
>>
>> On Monday, April 03, 2017 11:37:02 AM Altaf Ur Rahman wrote:
>> > Dear Experts
>> > I have 64 atom super cell of an a and b atom. I doped 4*4*1  supercell
>> with
>> > N atom then *scf.out* shows that local magnetic moment of *N-atom as
>> > MM=2.51* but when i calculated* pdos.out* it shows MM of *N atom as
>> MM=2.79
>> > *so my question as which one is reliable?
>> >
>> > Thanks in advance
>> >
>> > Altaf Ur Rahman
>> > PhD Student
>> > Department of Physics
>> > Quaid-i-Azam University Islamabad Pakistan
>>
>> ********************************************************
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>> ********************************************************
>>
>>    Giuseppe Mattioli
>>    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>>    v. Salaria Km 29,300 - C.P. 10
>>    I 00015 - Monterotondo Stazione (RM), Italy
>>    Tel + 39 06 90672342 - Fax +39 06 90672316
>>    E-mail: <giuseppe.mattioli at ism.cnr.it>
>>    http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
>>    ResearcherID: F-6308-2012
>>
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