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 <[email protected]> wrote:
> thanks a lot Sir, for good discussion
> Thanks
> Altaf
>
> On Mon, Apr 3, 2017 at 1:07 PM, Giuseppe Mattioli <
> [email protected]> 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
>>
>> ********************************************************
>> - Article premier - Les hommes naissent et demeurent
>> libres et égaux en droits. Les distinctions sociales
>> ne peuvent être fondées que sur l'utilité commune
>> - Article 2 - Le but de toute association politique
>> est la conservation des droits naturels et
>> imprescriptibles de l'homme. Ces droits sont la liberté,
>> la propriété, la sûreté et la résistance à l'oppression.
>> ********************************************************
>>
>> 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: <[email protected]>
>> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
>> ResearcherID: F-6308-2012
>>
>> _______________________________________________
>> Pw_forum mailing list
>> [email protected]
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
