Re: [Pw_forum] problem in relaxing gold cluster

Yasser Fowad AlWahedi Sat, 23 Dec 2017 05:01:57 -0800

Dear Hajar

We did gold slab relaxation before.. We faced the same problem of expanding atoms.

However, by adjusting the vacuum and the kpoint grid we managed tp get it to converge.

Below is our working input file

&CONTROL

calculation = 'relax' ,

restart_mode = 'from_scratch' ,

outdir = 'C:/QE-RUN/RUN-RESULTS' ,

wfcdir = 'C:/QE-RUN/RUN-RESULTS' ,

pseudo_dir = 'C:/QE-RUN/pseudo' ,

prefix = 'AuwSOCons14' ,

tstress = .true. ,

tprnfor = .true. ,

&SYSTEM

ibrav = 6,

celldm(1) = 7.706640462602517,

celldm(3) = 6,

nat = 14,

ntyp = 1,

ecutwfc = 50.0 ,

ecutrho = 500.0 ,

occupations = 'smearing',

degauss = 0.01,

smearing = 'methfessel-paxton' ,

noncolin = .true. ,

lspinorb = .true. ,

starting_magnetization = 0.0,

&ELECTRONS

conv_thr = 1.0d-8 ,

mixing_beta = 0.3 ,

&IONS

ion_dynamics = 'bfgs' ,

ATOMIC_SPECIES

Au 196.96654 Au.rel-pbe-dn-kjpaw_psl.0.3.0.UPF

ATOMIC_POSITIONS {alat}

Au 0.0 0.0 1.0

Au 0.5 0.5 1.0

Au 0.5 0.0 0.5

Au 0.0 0.5 0.5

Au 0.0 0.0 0.0

Au 0.5 0.5 0.0

Au 0.5 0.0 -0.5

Au 0.0 0.5 -0.5

Au 0.0 0.0 -1.0

Au 0.5 0.5 -1.0

Au 0.0 0.0 2.0

Au 0.5 0.5 2.0

Au 0.5 0.0 1.5

Au 0.0 0.5 1.5

K_POINTS {automatic}

8 8 1 1 1 0

Yasser Al Wahedi

Assistant Professor

Khalifa University

Get Outlook for Android

On Thu, Dec 21, 2017 at 11:48 PM +0400, "hajar zareyi" <[email protected]> wrote:

Dear all,

As I said before, I steel have a problem with relaxing gold cluster. the output was very messy and some of  atoms take apart and the others have no structure. 
I took advice which I received and Changed cut off , mixing beta , mixing mode and put i-brave=0



this is my input file :.

&CONTROL
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
outdir="/home/rahil/Desktop/zareyi/out",
pseudo_dir ="/home/rahil/Desktop/zareyi/pes",         
tprnfor   = .true.
tstress = .true.
/
&SYSTEM
ibrav = 0,
celldm(1) = 34.75,
nat = 13,
ntyp = 1,
ecutwfc = 120 ,                     
occupations = 'smearing' ,
degauss= 0.001 ,
smearing= 'gaussian',
nspin = 2 ,
starting_magnetization(1) = 0.5,
/
 &ELECTRONS                              
mixing_beta = 0.1
conv_thr = 1.D-6 , 
/
 &IONS
/
 &CELL
/
ATOMIC_SPECIES
Au    196.966657   Au.blyp-d-hgh.UPF
ATOMIC_POSITIONS (angstrom)
Au 7.0000000 10.0000000 10.0000000
Au 8.3600000 7.6440000 10.0000000
Au 11.0800000 7.6440000 10.0000000
Au 12.4400000 10.0000000 10.0000000
Au 11.0800000 12.3560000 10.0000000
Au 8.3600000 12.3560000 10.0000000
Au 9.7200000 10.0000000  10.0000000
Au 9.7238155 8.4315277  7.777622
Au 8.3424810 10.7842271  7.780175
Au 11.0523480 10.8179223  7.78000
Au 9.7238155 8.4315277  12.2223780
Au 8.3328179 10.7673656  12.2200000
Au 11.0523480 10.8179223  12.2200000
K_POINTS gamma
CELL_PARAMETERS { alat } 
1 0 0
0 1 0
0 0 1



...and atom position out put  is :

Cartesian axes

     site n.     atom                  positions (alat units)
         1           Au  tau(   1) = (   0.3806643   0.5438061   0.5438061  )
         2           Au  tau(   2) = (   0.4546219   0.4156854   0.5438061  )
         3           Au  tau(   3) = (   0.6025371   0.4156854   0.5438061  )
         4           Au  tau(   4) = (   0.6764948   0.5438061   0.5438061  )
         5           Au  tau(   5) = (   0.6025371   0.6719268   0.5438061  )
         6           Au  tau(   6) = (   0.4546219   0.6719268   0.5438061  )
         7           Au  tau(   7) = (   0.5285795   0.5438061   0.5438061  )
         8           Au  tau(   8) = (   0.5287870   0.4585116   0.4229518  )
         9           Au  tau(   9) = (   0.4536692   0.5864528   0.4230906  )
        10           Au  tau(  10) = (   0.6010334   0.5882852   0.4230811  )
        11           Au  tau(  11) = (   0.5287870   0.4585116   0.6646603  )
        12           Au  tau(  12) = (   0.4531437   0.5855359   0.6645310  )
        13           Au  tau(  13) = (   0.6010334   0.5882852   0.6645310  )

total energy              =    -855.74288431 Ry
     Harris-Foulkes estimate   =    -855.31185040 Ry
     estimated scf accuracy    <       3.28072580 Ry




is there anyone who knows about such problem ?

Hajar Zareyi
K.N.Toosi university
Tehran Iran




----- Original Message -----
From: "hajar zareyi" 
To: "pw forum" 
Sent: Tuesday, December 5, 2017 8:32:02 PM
Subject: Re: problem in relaxing gold cluster

Dear all
thank you for your attention and your quick answer especially "Ari P Seitsonen and David Foster"   .I will test your advice 
and I will keep you posted about the result.
I add my affiliation too . 
best regards

Hajar  zarei

PHd student solid state physics
K.N.Toosi  university 


----- Original Message -----
From: "pw forum-request" 
To: "pw forum" 
Sent: Monday, December 4, 2017 2:30:02 PM
Subject: Pw_forum Digest, Vol 125, Issue 4

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Today's Topics:

   1. Re: problem in relaxing gold cluster (Ari P Seitsonen)
   2. Re: Error in routine sym_rho_init_shell (4): lone vector
      (Manoar Hossain)
   3. Re: (no subject) (Mitsuaki Kawamura)
   4. Re: problem in relaxing gold cluster (David Foster)
   5. SOC pseudopotential (Eliya Asmani)
   6. Re: Phonon dispersion with LO-TO splitting (Barnali Bhattacharya)
   7. Re: SOC pseudopotential (Lorenzo Paulatto)
   8. Re: Error in routine sym_rho_init_shell (4): lone vector
      (Paolo Giannozzi)


----------------------------------------------------------------------

Message: 1
Date: Sun, 3 Dec 2017 12:38:03 +0100 (CET)
From: Ari P Seitsonen 
Subject: Re: [Pw_forum] problem in relaxing gold cluster
To: PWSCF Forum 
Message-ID: 
Content-Type: text/plain; charset="iso-8859-15"


Dear Haja Zareyi,

   [Next time with affiliation please :) ]

   'hgh' in the name of the pseudo potential => it is norm-conserving, no 
need to specify 'ecutrho'. Did you check that the 'ecutwfc' was 
sufficient for a reasonable convergence?

     Greetings from Lviv/Lemberg,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
     Ecole Normale Sup?rieure (ENS), D?partement de Chimie, Paris
     Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


On Sun, 3 Dec 2017, hajar zareyi wrote:

> Dear all,
> 
> I am trying to relax gold cluster but the structure is going to break apart. there is my input file
> 
> ?&CONTROL
> calculation = 'relax' ,
> restart_mode = 'from_scratch' ,
> outdir="./TMP",
> pseudo_dir ="./", ? ? ? ??
> tprnfor ? = .true.
> tstress = .true.
> prefix = 'AU',
> /
> &SYSTEM
> ibrav = 1,
> celldm(1) = 34.75,
> nat = 13,
> ntyp = 1,
> ecutwfc = 45 ,
> ecutrho = 500, ? ? ? ? ? ? ? ? ? ? ??
> occupations = 'smearing' ,
> degauss= 0.01 ,
> smearing= 'gaussian',
> /
> ?&ELECTRONS
> mixing_mode = 'local-TF' ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ??
> mixing_beta = 0.7
> conv_thr = 1.D-6 ,?
> /
> ?&IONS
> /
> ?&CELL
> /
> ATOMIC_SPECIES
> Au ? ?196.966657 ? Au.blyp-d-hgh.UPF
> ATOMIC_POSITIONS (angstrom)
> Au 7.0000000 10.0000000 10.0000000
> Au 8.3600000 7.6440000 10.0000000
> Au 11.0800000 7.6440000 10.0000000
> Au 12.4400000 10.0000000 10.0000000
> Au 11.0800000 12.3560000 10.0000000
> Au 8.3600000 12.3560000 10.0000000
> Au 9.7200000 10.0000000 ?10.0000000
> Au 9.7238155 8.4315277 ?7.777622
> Au 8.3424810 10.7842271 ?7.780175
> Au 11.0523480 10.8179223 ?7.78000
> Au 9.7238155 8.4315277 ?12.2223780
> Au 8.3328179 10.7673656 ?12.2200000
> Au 11.0523480 10.8179223 ?12.2200000
> 
> K_POINTS gamma
> 
> is there any one to help me to correct it
> 
> ?
> 
> 
> --
> This message has been scanned for viruses and dangerous content by
> KNTU Antispam System (E.F.A. Project), and is believed to be clean.
>

------------------------------

Message: 2
Date: Sun, 3 Dec 2017 18:39:36 +0530
From: Manoar Hossain 
Subject: Re: [Pw_forum] Error in routine sym_rho_init_shell (4): lone
	vector
To: PWSCF Forum 
Message-ID:
	
Content-Type: text/plain; charset="utf-8"

Dear Paolo,

Thanks for your kind reply but

"(12.330460450=7.1189946603*sqrt(3))" ------(A)

Your first suggestion (A) is not working, can you please enlighten me why ?
Also what is the permanent solution ?
Here I attached the relevant files.

Thanks in advance.




Regards,

On Fri, Dec 1, 2017 at 10:03 PM, Paolo Giannozzi 
wrote:

> On Thu, Nov 30, 2017 at 3:02 PM, Manoar Hossain 
> wrote:
>
> can anybody please tell me why this is happening ?
>>
>
> the code recognizes hexagonal symmetry in your data. In order to
> symmetrize the charge density, the code needs to reorganize G-vectors in
> such a way that only entire shells of G-vectors are present on each
> processor. Since however your lattice vectors are not exactly hexagonal,
> the algorithm may fail in some unfortunate cases, ending up with half a
> shell on one processor, half a shell on another one. Unfortunately there is
> no easy workaround, but ...
>
> And without reducing (or changing) the lattice parameter then how one can
>> get rid of this error ?
>>
>
> ... if you specify your lattice vectors as
>
> CELL_PARAMETERS
>    7.1189946603   12.330460450   0.000000000
>   -7.1189946603   12.330460450   0.000000000
>   0.0000000       0.0000000    19.000000000
>
> (12.330460450=7.1189946603*sqrt(3)) instead of
>
> CELL_PARAMETERS
>    7.1189946603   12.330463153   0.000000000
>   -7.1189946603   12.330463153   0.000000000
>    0.0000000       0.0000000    19.000000000
>
> it works. As a rule, it is a good idea to use "exact" lattice vectors (by
> specifying ibrav, or the space group) instead of user-supplied lattice
> vectors whenever symmetry is important.
>
> Paolo
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
> _______________________________________________
> Pw_forum mailing list
> [email protected]
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Manoar Hossain
Research Scholar
School of Physical Sciences
NISER, Bhubaneswar
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------------------------------

Message: 3
Date: Sun, 3 Dec 2017 22:57:23 +0900
From: "Mitsuaki Kawamura" 
Subject: Re: [Pw_forum] (no subject)
To: "'PWSCF Forum'" 
Message-ID: <[email protected]>
Content-Type: text/plain;	charset="utf-8"

Dear Yuhit

You forgot to write the subject and your affiliation.
The following things may help you.

Examples of QE
http://qe-forge.org/gf/download/frsrelease/244/1115/qe-6.2-examples.tar.gz
Tutorial slides
http://www.quantum-espresso.org/tutorials/
List of schools, workshops, and tutorials
http://www.quantum-espresso.org/complete-qe-schools-workshops-and-tutorials/

If some school of QE will be held in your country (or somewhere), you should join that.

Best regards,
Mitsuaki Kawamura

--
------------------------------------------------------
Dr. Mitsuaki Kawamura
Software Advancement Team
Supercomputer Section
Materials Design and Characterization Laboratory
The Institute for Solid State Physics, Kashiwa, Japan
e-mail : [email protected]
------------------------------------------------------

From: [email protected] [mailto:[email protected]] On Behalf Of Yuhit Gupta
Sent: Sunday, December 3, 2017 12:05 AM
To: [email protected]
Subject: [Pw_forum] (no subject)

I want to learn the Quantum espresso for doing pw,ph and pp.x calculation please suggest how to start




------------------------------

Message: 4
Date: Sun, 3 Dec 2017 15:36:54 +0000 (UTC)
From: David Foster 
Subject: Re: [Pw_forum] problem in relaxing gold cluster
To: PWSCF Forum 
Message-ID: <[email protected]>
Content-Type: text/plain; charset="utf-8"

Hi I suggest some points for you:
1-You can use ibrav=0 (instead of ibrav=1) and a big box (diameter of your cluster+10 A in each direction). place the cluster in the center of the box.2- reduce mixing_beta3- leave the mixing_mode to be its default value.


Regards
 
 David 

    On Sunday, December 3, 2017, 2:49:08 PM GMT+3:30, hajar zareyi  wrote:  
 
 Dear all,
I am trying to relax gold cluster but the structure is going to break apart. there is my input file
?&CONTROLcalculation = 'relax' ,restart_mode = 'from_scratch' ,outdir="./TMP",pseudo_dir ="./", ? ? ? ??tprnfor ? = .true.tstress = .true.prefix = 'AU',/&SYSTEMibrav = 1,celldm(1) = 34.75,nat = 13,ntyp = 1,ecutwfc = 45 ,ecutrho = 500, ? ? ? ? ? ? ? ? ? ? ??occupations = 'smearing' ,degauss= 0.01 ,smearing= 'gaussian',/?&ELECTRONSmixing_mode = 'local-TF' ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ??mixing_beta = 0.7conv_thr = 1.D-6 ,?/?&IONS/?&CELL/ATOMIC_SPECIESAu ? ?196.966657 ? Au.blyp-d-hgh.UPFATOMIC_POSITIONS (angstrom)Au 7.0000000 10.0000000 10.0000000Au 8.3600000 7.6440000 10.0000000Au 11.0800000 7.6440000 10.0000000Au 12.4400000 10.0000000 10.0000000Au 11.0800000 12.3560000 10.0000000Au 8.3600000 12.3560000 10.0000000Au 9.7200000 10.0000000 ?10.0000000Au 9.7238155 8.4315277 ?7.777622Au 8.3424810 10.7842271 ?7.780175Au 11.0523480 10.8179223 ?7.78000Au 9.7238155 8.4315277 ?12.2223780Au 8.3328179 10.7673656 ?12.2200000Au 11.0523480 10.8179223 ?12.2200000
K_POINTS gamma
is there any one to help me to correct it
?

-- 
This message has been scanned for viruses and dangerous content by 
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Message: 5
Date: Sun, 3 Dec 2017 23:45:53 +0330
From: Eliya Asmani 
Subject: [Pw_forum] SOC pseudopotential
To: PWSCF Forum 
Message-ID:
	
Content-Type: text/plain; charset="utf-8"

Dear all,

I would like to perform calculations for w and Te with SOC effect. I could
not find full relativistic *normconserving* pseudopotential for them. As I
know in PSlibrary, we can make  just for  Ultrasoft and PAW
pseudopotentials.

Can someone quid me to find it?

Eliya Asmani,
Postdoctoral Researcher
School of Physics, Institute for Research in Fundamental Sciences (IPM)
Tehran, Iran
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Message: 6
Date: Mon, 4 Dec 2017 12:04:38 +0530
From: Barnali Bhattacharya 
Subject: Re: [Pw_forum] Phonon dispersion with LO-TO splitting
To: PWSCF Forum 
Message-ID:
	
Content-Type: text/plain; charset="utf-8"

Dear  Lorenzo Paulatto,

Thank you for your reply. But recently I have gone  your Physical review
paper (PHYSICAL REVIEW B *87*, 214303 (2013)
) where you have shown phonon dispersion with LO-TO splitting for graphene
(Figure 2) in page 214303-4.

"Figure 2 shows the calculated graphene phonon dispersion,
the respective anharmonic broadening and the vibrational
density of states (VDOS). The branches are labeled in the usual
way.25 There are three acoustic branches (ZA, TA, LA) and
three optical branches (ZO, TO, LO). ZA and ZO correspond
to an atomic motion perpendicular to the graphene plane (*z*
direction), all the other branches are polarized parallel to the
plane."

Being motivated by work I want to reproduce this curve. Please guide me.

Thanking you

Barnali Bhattacharya

CSIR SRF, Assam University,

Silchar-788011

Assam, INDIA


On Fri, Dec 1, 2017 at 12:03 AM, Lorenzo Paulatto  wrote:

> Dear Barnali,
> There is no LO-TO splitting in graphene, or more precisely, it is zero.
>
> Kind regards
>
> --
> Lorenzo Paulatto
> Written on a virtual keyboard with real fingers
>
> On 30 Nov 2017 3:59 pm, "Barnali Bhattacharya" 
> wrote:
>
> Dear QE USERS,
>
>
>
> I am trying to reproduce the phonon dispersion with LO-TO splitting of graphene by using quantum espresso code.
>
> To get LO-TO splitting, I have added epsil=.true. as well as zeu=.true. in the input file of ph.x.  and calculated the phonon modes at q=0 (gamma point).
>
> Then I have used dynmat.x. for getting LO-TO splitting.
>
> At first, I did not added the propagation direction for q in the input file of dynmat.x .
>
>  After running dynmat.x, it gives the following line in the output
>
> ????????????????????..
>
> A direction for q was not specified:TO-LO splitting will be absent
>
> ?????????????????.
>
> Then I specify the q-point like
>
> q(1)=0.01, q(2)=0.0, q(3)=0.00 in the input file of dynmat.x .
>
> As a result the above line disappear from the output and the output is something like that
>
> ????????????????????????????????????????????.
>
> Reading Dynamical Matrix from file dmat.gra
>
>      ...Force constants read
>
>      ...epsilon and Z* read
>
>      Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| =    2.089033E-02
>
>      Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||=    1.397683E-04
>
>
>
>      Polarizability (A^3 units)
>
>      multiply by 0.417318 for Clausius-Mossotti correction
>
>         25.389880    0.000000    0.000000
>
>          0.000000   25.389880    0.000000
>
>          0.000000    0.000000    1.110081
>
>
>
>      IR activities are in (D/A)^2/amu units
>
>
>
> # mode   [cm-1]    [THz]      IR
>
>     1     -0.00   -0.0000    0.0000
>
>     2     -0.00   -0.0000    0.0000
>
>     3     -0.00   -0.0000    0.0000
>
>     4    886.97   26.5907    0.0000
>
>     5   1701.94   51.0228    0.0000
>
>    6   1701.94   51.0228    0.0000
>
> ?????????????????????????????????????.
>
> So please tell me
>
> 1)  from which file LO-TO splitting can be found?
>
>
>
> 2) How can I get the phonon dispersion with LO-TO splitting of graphene?
>
>
>
>  I am waiting for any kind suggestions. For details, I am attaching here
> the input files and the dispersion curve which I want to reproduce?
>
>
>
> Thanks in advance.
>
>
>
> Sincerely
>
> Barnali Bhattacharya
>
> CSIR SRF, Assam University,
>
> Silchar-788011
>
> Assam, INDIA
>
>
>
>
>
>
> _______________________________________________
> 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
>
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------------------------------

Message: 7
Date: Mon, 4 Dec 2017 08:51:44 +0100
From: Lorenzo Paulatto 
Subject: Re: [Pw_forum] SOC pseudopotential
To: [email protected]
Message-ID: 
Content-Type: text/plain; charset=utf-8; format=flowed

> I would like to perform calculations for w and Te with SOC effect. I 
> could not find full relativistic _normconserving_ pseudopotential for 
> them.

Hello,
why do you need this specific combination? I cannot think of any code 
that can do SOC but not US. Mostly thanks to Andrea Dal Corso being the 
main author of both.

That said, I was able to re-generate some of the SG15-ONCV 
pseudopotentials (which are norm-conserving) with the full-relativistic 
version of the ONCV code, without too much hassle, just spending a day 
reading the documentation and testing.

Disclaimer!
Please note that:
1. I am in no way related to the SG15 library or the ONCV code
2. I do not have time to support every code in the world.

Please do NOT ask ME for help on this subject, I won't provide any.

kind regards


> As I know in PSlibrary, we can make? just for? Ultrasoft and PAW 
> pseudopotentials.
> 
> Can someone quid me to find it?
> 
> Eliya Asmani,
> Postdoctoral Researcher
> School of Physics, Institute for Research in Fundamental Sciences (IPM)
> Tehran, Iran
> 
> 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> [email protected]
> http://pwscf.org/mailman/listinfo/pw_forum
> 

-- 
Lorenzo Paulatto - Paris


------------------------------

Message: 8
Date: Mon, 4 Dec 2017 10:28:16 +0100
From: Paolo Giannozzi 
Subject: Re: [Pw_forum] Error in routine sym_rho_init_shell (4): lone
	vector
To: PWSCF Forum 
Message-ID:
	
Content-Type: text/plain; charset="utf-8"

On Sun, Dec 3, 2017 at 2:09 PM, Manoar Hossain 
wrote:

Thanks for your kind reply but [...] Your first suggestion (A) is not
> working, can you please enlighten me why ?
>

I am not a Zen master. I can just explain the origin of a problem, but if
you do not read, or do not understand, my explanations, there is nothing I
can do. Anyway:
1. I am 10% sure my fix works for the input data you sent a few days ago
2. The input data you just sent has the same problem: input lattice vectors
that are close to hexagonal, but not exactly hexagonal


> Also what is the permanent solution ?
>

The permanent solution is to disable symmetry with user-supplied lattice
vectors.

Here I attached the relevant files.
>
> Thanks in advance.
>
>
>
>
> Regards,
>
> On Fri, Dec 1, 2017 at 10:03 PM, Paolo Giannozzi 
> wrote:
>
>> On Thu, Nov 30, 2017 at 3:02 PM, Manoar Hossain 
>> wrote:
>>
>> can anybody please tell me why this is happening ?
>>>
>>
>> the code recognizes hexagonal symmetry in your data. In order to
>> symmetrize the charge density, the code needs to reorganize G-vectors in
>> such a way that only entire shells of G-vectors are present on each
>> processor. Since however your lattice vectors are not exactly hexagonal,
>> the algorithm may fail in some unfortunate cases, ending up with half a
>> shell on one processor, half a shell on another one. Unfortunately there is
>> no easy workaround, but ...
>>
>> And without reducing (or changing) the lattice parameter then how one can
>>> get rid of this error ?
>>>
>>
>> ... if you specify your lattice vectors as
>>
>> CELL_PARAMETERS
>>    7.1189946603   12.330460450   0.000000000
>>   -7.1189946603   12.330460450   0.000000000
>>   0.0000000       0.0000000    19.000000000
>>
>> (12.330460450=7.1189946603*sqrt(3)) instead of
>>
>> CELL_PARAMETERS
>>    7.1189946603   12.330463153   0.000000000
>>   -7.1189946603   12.330463153   0.000000000
>>    0.0000000       0.0000000    19.000000000
>>
>> it works. As a rule, it is a good idea to use "exact" lattice vectors (by
>> specifying ibrav, or the space group) instead of user-supplied lattice
>> vectors whenever symmetry is important.
>>
>> Paolo
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
>> <+39%200432%20558222>
>>
>>
>> _______________________________________________
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>>
>
>
>
> --
> Manoar Hossain
> Research Scholar
> School of Physical Sciences
> NISER, Bhubaneswar
>
> _______________________________________________
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>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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