Re: [Pw_forum] Questions

[Mahya Zare]

using VNL

On 12/1/15, Menberu Woldemariam  wrote:
> Hi, dear members,
>
> I need information or worked example about how to design input parameters
> for nano semiconductor systems such as silicon quantum dot or quantum
> wires of electronic structure calculation using Quantum Espresso Package.
>
> Thank you very much for your time,
> Menberu
>
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[Pw_forum] nanosheet

[Mahya Zare]

Can anyone help me to make scf calculation input file in quantum espresso
for flat type single atom layer CeO2
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Re: [Pw_forum] Langevin dynamics

[Mahya Zare]

Can anyone help me to make scf calculation input file in quantum espresso
for flat type single atom layer CeO2 nanosheet?

On Mon, Aug 24, 2015 at 6:08 PM, xiaochuan Ge  wrote:

>
> On 20 August 2015 at 00:40, Venkataramana Imandi <
> venkataramana.ima...@gmail.com> wrote:
>
>> Venkataramana
>
>
> Dear ​Venkataramana,
>
> I have some experience using the Langevin code. ​Before we go further to
> understand your problem, I would suggest you to significantly lower the dt
> and try again. Please try dt=0.2 instead of 20. If it still does not work,
> please let me know.
>
> ​Best, ​
>
> ===
> Dr. Xiaochuan Ge (Giovanni)
> Center for Functional Nanomaterials
> Brookhaven national laboratory
> ===
>
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Re: [Pw_forum] error: tcp_peer_recv_connect_ack

[Mahya Zare]

Dear Users
Kindly help me how to make Ceo2 nano sheet. I used the lattice
parameters a=5.411A, C=15.0A, space group fm3m (225)
and atomic positions Ce 0 0 0, and O 1/4 1/4 1/4,O 3/4 3/4 3/4 which
are not looks ok. Please help me for makes pwscf

Whether the position of atoms in the bulk of nano-sheet position of atoms in
space is different or just by changing the working point in the Brillouin
space to aim Rsyd.fayly I send you a sample of cerium oxide file is relaxing
the nano-sheets is it limited to questions can get a full mesh? by choosing
one of vector network as much as 15 angstroms

On Fri, Aug 7, 2015 at 1:34 PM, Ludwig, Stephan <
stephan.lud...@pi1.physik.uni-stuttgart.de> wrote:

> Hello,
>
> I'm using Quantum-Espresso on a cluster. With normconserving
> pseudopotentials. I don't have any problems.
>
> With ultrasoft pseudos I also receive a result for ecutwfc=60 ecutrho=240
> (I did it just for test purpuses).
>
> When I enlarge these parameters to more sensible values (ecutwfc=80,
> ecutrho=800) I receive the error message
>
>
> [uc1n516:53049] [[53309,1],0] tcp_peer_recv_connect_ack: received
> different version from [[0,62],469762048]: auth/none instead of 1.8.7
> I have no idea what that means. Can anybody please help me?
>
>
> The calculation is interrupted whithin the first scf-step.
>
> Here is my input:
>
>
> 
> title = 'etot_vs_ecutwfc' ,
> calculation = 'scf' ,
> wf_collect = .FALSE.,
> restart_mode = 'from_scratch',
> max_seconds = 3.D+5,
> outdir = './' ,
> wfcdir = './' ,
> pseudo_dir = '/home/st/st_st/st_phy72394/pseudo/' ,
> prefix = 'MeDH-TTPetot_vs_ecutwfc' ,
> /
> 
> ibrav = -12,
> A = 32.783 ,
> B = 7.995 ,
> C = 11.170 ,
> cosAB = 0 ,
> cosAC = -0.132602381688 ,
> cosBC = 0 ,
> nat = 236,
> ntyp = 5,
> ecutwfc = 80,
> ecutrho = 800,
> occupations = 'smearing' ,
> degauss = 0.02 ,
> smearing = 'gaussian' ,
> exxdiv_treatment = 'gygi-baldereschi' ,
> /
> 
> conv_thr = 1.0D-8
> /
> ATOMIC_SPECIES
> H 1.00790 H.pz-rrkjus_psl.0.1.UPF
> C 12.01100 C.pz-n-rrkjus_psl.0.1.UPF
> F 18.98800 F.pz-n-rrkjus_psl.0.1.UPF
> S 32.06500 S.pz-n-rrkjus_psl.0.1.UPF
> As 74.92200 As.pz-n-rrkjus_psl.0.2.UPF
> ATOMIC_POSITIONS angstroms
> S 5.52835 0.29521 2.16999
> S 21.91985 4.29246 2.16999
> S 4.78777 7.69929 7.70567
> S 21.17927 3.70204 7.70567
> S 8.91117 6.37745 3.91040
> S 25.30267 2.38020 3.91040
> S 8.17058 1.61705 9.44608
> S 24.56208 5.61430 9.44608
> S 8.53628 0.30838 1.68728
> S 24.92778 4.30563 1.68728
> S 7.79569 7.68612 7.22296
> S 24.18719 3.68887 7.22296
> S 5.91488 6.35256 4.41083
> S 22.30638 2.35531 4.41083
> S 5.17429 1.64194 9.94651
> S 21.56579 5.63919 9.94651
> As 31.25307 7.42312 4.40640
> As 14.86156 3.42587 4.40640
> As 30.51248 0.57138 9.94208
> As 14.12098 4.56863 9.94208
> S 22.77175 0.24544 7.42335
> S 6.38025 4.24269 7.42335
> S 23.51233 7.74906 1.88767
> S 7.12083 3.75181 1.88767
> S 22.41272 6.31548 5.17143
> S 6.02122 2.31823 5.17143
> S 21.67213 1.67902 10.70711
> S 5.28063 5.67627 10.70711
> S 19.75130 0.27959 7.86510
> S 3.35980 4.27684 7.86510
> S 20.49188 7.71491 2.32941
> S 4.10038 3.71766 2.32941
> S 19.39879 6.33792 5.62425
> S 3.00729 2.34067 5.62425
> S 20.13937 1.65658 0.08857
> S 3.74787 5.65383 0.08857
> S 25.96310 0.08881 6.99046
> S 9.57160 4.08606 6.99046
> S 26.70368 7.90569 1.45478
> S 10.31218 3.90844 1.45478
> S 25.56056 6.28376 4.68983
> S 9.16906 2.28651 4.68983
> S 24.81997 1.71074 10.22551
> S 8.42848 5.70799 10.22551
> S 12.08748 6.57702 3.54505
> S 28.47898 2.57977 3.54505
> S 11.34689 1.41748 9.08073
> S 27.73839 5.41473 9.08073
> S 11.74373 0.68898 1.53781
> S 28.13523 4.68623 1.53781
> S 11.00315 7.30552 7.07349
> S 27.39465 3.30827 7.07349
> C 2.50124 7.97352 2.72134
> C 18.89274 3.97627 2.72134
> C 1.76066 0.02098 8.25702
> C 18.15215 4.01823 8.25702
> H 2.98979 0.63970 2.22534
> H 19.38129 4.63695 2.22534
> H 2.24920 7.35480 7.76102
> H 18.64071 3.35755 7.76102
> H 1.85588 0.41427 3.28266
> H 18.24738 4.41152 3.28266
> H 1.11530 7.58023 8.81834
> H 17.50680 3.58298 8.81834
> H 2.05231 7.38359 2.11352
> H 18.44381 3.38634 2.11352
> H 1.31173 0.61091 7.64920
> H 17.70323 4.60816 7.64920
> F 32.09159 6.20228 3.55280
> F 15.70009 2.20503 3.55280
> F 31.35101 1.79222 9.08848
> F 14.95951 5.78947 9.08848
> F 31.99917 0.61481 3.45094
> F 15.60767 4.61206 3.45094
> F 31.25859 7.37969 8.98662
> F 14.86709 3.38244 8.98662
> F 30.39326 0.65482 5.22458
> F 14.00176 4.65207 5.22458
> F 29.65268 7.33968 10.76026
> F 13.26118 3.34243 10.76026
> F 30.47339 6.23106 5.35854
> F 14.08189 2.23381 5.35854
> F 29.73280 1.76344 10.89422
> F 13.34130 5.76069 10.89422
> F 29.96030 7.30601 3.28598
> F 13.56880 3.30876 3.28598
> F 29.21972 0.68849 8.82166
> F 12.82821 4.68574 8.82166
> F -0.26088 7.52461 5.52461
> F 16.13062 3.52736 5.52461
> F -1.00147 0.46989 11.06029
> F 15.39003 4.46714 11.06029
> C 4.77264 7.25965 3.40666
> C 21.16414 3.26240 3.40666
> C 4.03205 0.73485 8.94234
> C 20.42355 4.73210 8.94234
> C 7.12868 7.79932 2.56191
> C 23.52018 

Re: [Pw_forum] Convergence of relax of slab calculation

[Mahya Zare]

I want electronic and optical properties of cerium oxide do I check my
inputs to check the correct sheet is Nano?

On Thu, Aug 6, 2015 at 7:17 PM, Ari P Seitsonen 
wrote:

>
> Dear Ben Liew,
>
>   If one is lucky, the system might converge to the right magnetic ground
> state with a "random guess". Yet if the system has several local minima, or
> the initial guess is very far from the true magnetic ordering, one might
> get very bad initial densities (total and spin density, or spin-up and
> spin-down densities), leading to difficulties in convergence and maybe even
> divergence. Yet-another-issue might be bad description of the electronic
> structure with the GGA's, I seem to remember that in the case of MnO2 the
> GGA gives reasonable results, even if the electronic band gap is naturally
> much too small (and using the smearing should help to get a convergence
> anyway).
>
>   I would myself start by trying a weakly ferromagnetic guess (for example
> 'starting_magnetization(1) = 0.2' and seeing if something happens. If it
> converges, or doesn't, I would then see if an anti-ferromagnetic solution
> might also make sense (two types of Mn atoms in cell, etc).
>
> Greetings,
>
>apsi
>
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>   Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
>   Ecole Normale Supérieure (ENS), Département de Chimie, Paris
>   Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935
>
>
> On Wed, 5 Aug 2015, ben liew wrote:
>
> Dear Bahadir,
>> Thanks for your comments. I will try using a lower mixing_beta and change
>> the mixing_mode='local-TF'.
>>
>> Dear Ari Paavo Seitsonen,
>>
>> Thanks. I have no knowledge on the magnetism of my system. How could I
>> know
>> what value of starting_magnetization that I should use in my slab
>> calculation? Does the starting_magnetization affect the convergence of my
>> calculation?
>>
>> Thank you
>>
>>
>> Best Regards,
>> Ben Liew
>> Ph.D Student
>> Fuel Cell Institute,
>> The National University of Malaysia,
>> 43600 Bangi,
>> Selangor, Malaysia.
>> Contact no. : +6016 552 0878
>> Email   : liewkien...@gmail.com
>>
>> On Wed, Aug 5, 2015 at 5:20 PM, Bahadır salmankurt > >
>> wrote:
>>   Dear Ari P Seitsonen,
>> I didnt know that mixing_mode='local-TF' effect initial magnetic
>> moments. thanks for this. By the way, Do you know about e field
>> configuration? for example, for slab + molecule systems whose atomic
>> positions are in 0.5 and 0.65 along z direction , respectively, what
>> must values of the  emaxpos and eopreg be?
>> Bests
>> Bahadir
>>
>> 2015-08-05 10:59 GMT+03:00 Ari P Seitsonen :
>>
>>   Dear Ben Liew,
>>
>> Without looking at the structure itself, adding to the
>>   previous comment about the algorithm for mixing, you have
>>   not really given any initial magnetic moments even if you
>>   have 'nspin = 2': The 'starting_magnetization(1) = 0.0'
>>   does not give any preferential spin ordering. Do you know
>>   something about this, is the system expected to be
>>   ferromagnetic, antiferromagnetic, ...?
>>
>> Tiny issues, I usually do the first calculation without
>>   the surface dipole as it makes the convergence always a
>>   bit trickier; and your
>>   'B ~= 2 * A', but you give the same number of k points in
>>   both directions. (I usually tend to use smearing schemes
>>   where the occupations are guaranteed to be in the physical
>>   range of [0:1], but this is just a personal preference and
>>   should thus be ignored)
>>
>>   Greetings,
>>
>>  apsi
>>
>>
>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*
>>   =-
>> Ari Paavo Seitsonen / ari.p.seitso...@iki.fi /
>>   http://www.iki.fi/~apsi/
>> Ecole Normale Supérieure (ENS), Département de Chimie,
>>   Paris
>> Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935
>>
>>
>>   On Wed, 5 Aug 2015, ben liew wrote:
>>
>> Dear PWSCF users,
>>
>> Hi, I am a new user of Pwscf. I am working on
>> slab calculation for pyrolusite MnO2 (110)
>> surface with 3 atomic layers calculation and
>> fixed bottom 2 layers and only top atomic
>> layer is allowed to be relaxed. I have also
>> include the dipole correction for the
>> calculation to counteract with the interaction
>> between slabs. However, my calculation doesn't
>> seems to be converged as the scf accuracy is
>> not decreasing over each iteration. Below is
>> the estimated scf accuracy after hundreds of
>> iterations, it is not converging
>>
>>  estimated scf accuracy<
>> 373.64728976 Ry
>>  estimated scf 

[Pw_forum] (no subject)

[Mahya Zare]

relax.in
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Re: [Pw_forum] (no subject)

[Mahya Zare]

On Thu, Aug 6, 2015 at 2:47 PM, Mahya Zare <mahyazar...@gmail.com> wrote:

> Dear Users
> Kindly help me how to make Ceo2 nano sheet. I used the lattice parameters 
> a=5.411A, C=15.0A, space group fm3m (225)
> and atomic positions Ce 0 0 0, and O 1/4 1/4 1/4,O 3/4 3/4 3/4 which are not 
> looks ok. Please help me for makes pwscf
>
>


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Re: [Pw_forum] Using -nimage with phonon at q=0

[Mahya Zare]

If the input file is correct?

On Thu, Aug 6, 2015 at 4:30 PM, Merlin Meheut 
wrote:

> On 05/08/2015 18:50, Andrea Dal Corso wrote:
> > On Wed, 2015-08-05 at 17:18 +0200, Merlin Meheut wrote:
> >> Dear PWSCF users,
> >>
> >> I recently discovered with great interest the possibilities to
> >> parallelize phonon calculations using the -nimage option of ph.x.
> >> (example given in espresso-4.3.2/examples/GRID_examples).
> >>
> > GRID examples refer to grid splitting, meaning that you split the
> > calculation using start_irr, last_irr etc. and in principle the
> > calculation can run in different machines. Then you have to collect the
> > files  yourself to finally obtain the results.
>
> Sorry I mixed up both. Actually, I used -nimage (as explained in
> Doc/INPUT_PH.txt of version 4.3.2), but I would like to restart with
> grid splitting.
> Thank you for the reference to the example.
>
> >> However, I had a problem when performing calculations at gamma-point:
> >> for other q-points (therefore with epsil=.false. and zue=.false.)
> >> everything went as planned, but with q=0 (and epsil=.true. and
> >> zue=.true.), this just did not work. I took 80 processors divided into 4
> >> images, and instead of dividing the different representations into 4
> >> pools, the four groups of processors realized the same calculation,
> >> computing the same representations. I killed the calculation at some
> >> point (I have computed the electric fields, effective charges and 218
> >> representations out of 564). I would like now to finish the computation
> >> without redoing it, and I have several questions to achieve this goal:
> >>
> > Are you sure that all the images made the same phonon calculations, or
> > all images made the electric field calculation but the phonon modes were
> > different?
>
> The names of the partial dynamical matrices (dynmat.1.$irr.xml) are the
> same, the files (e.g. _ph0/LiClMag2-1.phsave/dynmat.1.100.xml and
> _ph1/LiClMag2-1.phsave/dynmat.1.100.xml) are almost identical, and the
> calculation lasted more than it should have (each of the 4 separate
> images has computed more than 141 representations, which is one quarter
> of the total). So as far as I understand it, all the images made
> electric field calculation and started making the same phonon mode
> calculations in parallel.
>
> > In this case, since you stopped the calculation, you can only
> > collect the .xml files in a single _ph0 directory and restart without
> > images. The restart with images is still poorly supported.
>
>   I would like to restart without -nimage (since it seems to fail in
> this particular case), but with grid splitting. Do you think this is
> presomptuous?
> By the way, I had a positive experience restarting with -nimage on
> another run (at q neq 0) .
>
> > In the last version of QE, the dielectric constant and effective charges
> > are saved in the tensors.xml file in the _ph0 directory.
>
> Thank you very much for your help!
>
> Best regards,
>
>
> --
> Merlin Méheut, Géosciences et Environnement Toulouse,
> OMP, 14 avenue Edouard Belin, 31400 Toulouse, France
>
> phone +33 (0)5 61 33 26 17, fax +33 (0)5 61 33 25 60
>
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[Pw_forum] (no subject)

[Mahya Zare]

Dear Users
Kindly help me how to make Ceo2 nano sheet. I used the lattice
parameters a=5.411A, C=15.0A, space group fm3m (225)
and atomic positions Ce 0 0 0, and O 1/4 1/4 1/4,O 3/4 3/4 3/4 which
are not looks ok. Please help me for makes pwscf
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