Re: [Pw_forum] Questions
using VNL On 12/1/15, Menberu Woldemariamwrote: > 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 > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] nanosheet
Can anyone help me to make scf calculation input file in quantum espresso for flat type single atom layer CeO2 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Langevin dynamics
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 Gewrote: > > 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 > === > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] error: tcp_peer_recv_connect_ack
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
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 Seitsonenwrote: > > 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)
relax.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] (no subject)
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 > > relax.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Using -nimage with phonon at q=0
If the input file is correct? On Thu, Aug 6, 2015 at 4:30 PM, Merlin Meheutwrote: > 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 > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum relax.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] (no subject)
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 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum