Re: [Pw_forum] convergence problem in scf calculation in rare earth oxide Sm2O3

Dear Thomas, Thank you so much. Regards Mohammed On Thu, Nov 30, 2017 at 3:06 PM Thomas Brumme wrote: > Dear Mohammed, > > it's hard to give a general advice also because I didn't do many > calculation with rare earth elements. Just checking the headers of the >

Re: [Pw_forum] convergence problem in scf calculation in rare earth oxide Sm2O3

Dear Mohammed, it's hard to give a general advice also because I didn't do many calculation with rare earth elements. Just checking the headers of the pseudos from the vlab side it seems both pseudos (LDA and GGA) have the same states in valence (l_max=3, number_of_wfc=number_of_proj=8). Did

Re: [Pw_forum] convergence problem in scf calculation in rare earth oxide Sm2O3

Dear Thomas, Thank you very much for your comments and suggestions. You are right the PBE pseudos from http://www.vlab.msi.umn.edu/ resources/repaw/index.shtml contains f-states, but not the LDA ones (I noticed this simply by looking for f-states within the pseudo files). So let me double check,

Re: [Pw_forum] convergence problem in scf calculation in rare earth oxide Sm2O3

Dear Mohammed, adding to the comments of Karim and Ari, I think that you should consider using a pseudo without f-states - of course depending on what you want to predict/calculate. In the end, you use DFT+U to correct for the errors of DFT but putting the f-states into the core is a first

Re: [Pw_forum] convergence problem in scf calculation in rare earth oxide Sm2O3

Dears Karim and Ari, Thank you so much for your kind comments and suggestions. Regards Mohammed On Mon, Nov 27, 2017 at 5:27 AM Ari P Seitsonen wrote: > > Dear Mohammed, > >I do not not know anything about the compound, but one note: Did you > notice that the

Re: [Pw_forum] Convergence test, vc-relax calculation

Thanks a lot , Mr Ari Regards Anik On Sun, Nov 26, 2017 at 7:33 PM, Ari P Seitsonen wrote: > > Dear Mondol Anik Kumar, > > 1) It depends on which quantities you mean hear: The ecutwfc (and > ecutrho, if using Vanderbilt/USPP or PAW) are universal so long as you have >

Re: [Pw_forum] convergence problem in scf calculation in rare earth oxide Sm2O3

Dear Mohammed, I do not not know anything about the compound, but one note: Did you notice that the keyword 'starting_magnetization' expects values between -1 and 1, those limits meaning full spin polarisation of the valence electrons (or, a relative polarisation)? If this is not what you

Re: [Pw_forum] convergence problem in scf calculation in rare earth oxide Sm2O3

I am not experienced with such systems, but I have some comments that may help you: - convergency values are quite harsh (1e-8) try reducing it. - why not to use gaussian smearing as a start - why didn't specify value for ecutrho? - maybe starting with smaller k-point mesh then restart upon the

[Pw_forum] convergence problem in scf calculation in rare earth oxide Sm2O3

Dear all, I could not achieve scf convergence in Sm2La2O6 (the input file is attached herewith). This was the case even after several 'restart' of the calculation with different pseudpotentials specially for 'O' atom. I guess I used well tested PAW psedu for rare earth from

Re: [Pw_forum] Convergence test, vc-relax calculation

Dear Mondol Anik Kumar, 1) It depends on which quantities you mean hear: The ecutwfc (and ecutrho, if using Vanderbilt/USPP or PAW) are universal so long as you have not added or changed new pseudo potentials/PAW data sets; k points, one can in general estimate the spacing (in reci-procal

[Pw_forum] Convergence test, vc-relax calculation

Dear Users, I am new to quantum espresso. I appreciate the things that can be done by quantum espresso. I have some specific queries. I will get to the points My intention is to calculate bandstructure of GaN nanowire. I have carried convergence test ( ecutwfc, kpoint , lattice parameters( a,c))

Re: [Pw_forum] convergence not achieved after 100 iteration for 24 atom cluster

Dear unknown user First of all we appreciate posts signed with name and scientific affiliation. To obtain help and advice it is not useful at all to show snapshots of structures. We can help you only if you post complete input and output files, so that we can check your options and variables

[Pw_forum] convergence not achieved after 100 iteration for 24 atom cluster

Dear QE users I simulate a cluster of Zn12O12 , but when i want to perform relaxation, convergence not achieved. estimated self accuracy energies are large and dont converge. I adjust mixing beta from 0.2 to 0.7 , and method of diagonalization from "cg" to "david" but didnt affect. the structure

Re: [Pw_forum] Convergence with and without U parameter

On 16/09/17 06:53, Phanikumar Pentyala wrote: Hi QE community, I am working on improving properties of doped metal oxides. Currently doing relaxation calculations for CeO2. I am facing a problem when relaxation calculation with HUBBARD parameter for 'Ce' (took from literature *U=5eV*),

[Pw_forum] Convergence with and without U parameter

Hi QE community, I am working on improving properties of doped metal oxides. Currently doing relaxation calculations for CeO2. I am facing a problem when relaxation calculation with HUBBARD parameter for 'Ce' (took from literature *U=5eV*), calculation stopped *without any ERROR or CRASH

Re: [Pw_forum] Convergence issue

... and here is the rest of the message. What is the "defective structure that does not converge"? if it has an odd number of electrons, you may want to try a spin-polarized calculation Paolo On Fri, Sep 15, 2017 at 2:37 PM, Paolo Giannozzi wrote: > The job you sent,

Re: [Pw_forum] Convergence issue

The job you sent, with randomly picked pseudopotentials replacing unavailable ones, does not seem problematic. On Tue, Sep 12, 2017 at 7:19 AM, Eleftheria Gkogkosi wrote: > I have been trying to study defects in oxypnictides using QE. > Whilst it is easy to relax the

[Pw_forum] Convergence issue

I have been trying to study defects in oxypnictides using QE. Whilst it is easy to relax the pristine oxypnictide structure, the defective structure does not converge, i.e. convergence accuracy never falls under 1e-5 I have been trying: - different smearing methods and degauss values -

[Pw_forum] Convergence with and without U parameter

Hi QE community, I am working on improving properties of doped metal oxides. Currently doing relaxation calculations for CeO2. I am facing a problem when relaxation calculation with HUBBARD parameter for 'Ce' (took from literature *U=5eV*), calculation stopped *without any ERROR or CRASH

[Pw_forum] Convergence with and without U parameter

Hi QE community, I am working on improving properties of doped metal oxides. Currently doing relaxation calculations for CeO2. I am facing a problem when relaxation calculation with HUBBARD parameter for 'Ce' (took from literature *U=5eV*), calculation stopped *without any ERROR or CRASH

Re: [Pw_forum] convergence issue

ethr is the convergence criterion for iterative diagonalization. The scf loop converges when "estimated scf accuracy" is smaller than "conv_threshold" Paolo On Sat, Aug 26, 2017 at 12:26 AM, Ranasinghe, Jayangani < jir...@mail.usask.ca> wrote: > Dear QE developers and experts > > > I am trying

Re: [Pw_forum] convergence issue

iday, August 25, 2017 4:26 PM To: pw_forum@pwscf.org Subject: [Pw_forum] convergence issue Dear QE developers and experts I am trying to do third order force constant calculation in a 3x3x3 supercell. I have 190 input files and I am continuing the scf runs for each. I have set the converge

[Pw_forum] convergence issue

Dear QE developers and experts I am trying to do third order force constant calculation in a 3x3x3 supercell. I have 190 input files and I am continuing the scf runs for each. I have set the convergence criteria 1.0E-10. However SCF run doesn't stop after this is achieved. As copied below

[Pw_forum] Convergence not achieved

Dear all I am trying to do an structural optimization using pw.x but the convergence is not achieved even after 100 iterations. As discussed previously in pw foroum that such problem can be tackled by changing pseudopotential from ultrasoft to norm conserving pot or by changing mixing beta. I

[Pw_forum] convergence problem and non conventional variation in energy

Hi All, I am trying to optimize lattice parameter for phosphorous sheets of 36 atoms with "P.pbe-n-kjpaw_psl.0.1.UPF" pseudopotential. While varying lattice parameter a from 8.4 to 11.5, with "occupations='smearing', degauss=0.02, smearing='gaussian'" keyword, we got reverse trend in energy. I`ve

[Pw_forum] Convergence and Equation of State

Hi all, I've been working on two Python scripts that may be of use to other PWscf users: 1. https://github.com/BenPalmer1983/pyconverge 2. https://github.com/BenPalmer1983/pybp The first script automates the process of converging ecutwfc and ecutrho w.r.t to energy, force and stress

[Pw_forum] Convergence and Equation of State

Hi, I've been working on two Python scripts that may be of use to other PWscf users: 1. https://github.com/BenPalmer1983/pyconverge 2. https://github.com/BenPalmer1983/pybp The first script automates the process of converging ecutwfc and ecutrho w.r.t to energy, force and stress following

Re: [Pw_forum] convergence can't achieved with QE6.0.2 and 5.4.0

Your input has a funny structure and it is hard to reach scf convergence, but I do not see any strange behavior of forces: $ grep -e ! -e 'Total force' serial.out !total energy = -1753.52571619 Ry Total force = 0.077437 Total SCF correction = 0.000580 !

[Pw_forum] convergence can't achieved with QE6.0.2 and 5.4.0

Dear QE developers, The full input and output files are pasted as following: calculation = 'relax' , restart_mode = 'from_scratch' , pseudo_dir = '/home/wang/pseudo' , prefix = 'pf' , nstep = 300 ,

Re: [Pw_forum] convergence can't achieved with QE6.0.2 and 5.4.0

I'm pretty sure forces and stresses were tested in all +U flavors, at least for the version of the code where they were originally implemented. It is true that +U typically leads to the creation of several local minima and maybe this makes the convergence harder. However, I have never seen a total

Re: [Pw_forum] convergence can't achieved with QE6.0.2 and 5.4.0

On Friday, 5 May 2017 10:30:41 CEST ashkan shekaari wrote: > Change mixing beta to 0.7 > increase ecutwfc > Use rrkjus pseudopotential Dear Ashkan, I'm a bit surprised, in which way do you think that changing the mixing beta or changing pseudopotential could help the convergence of the BFGS

Re: [Pw_forum] convergence can't achieved with QE6.0.2 and 5.4.0

On Friday, 5 May 2017 09:26:53 CEST Q.J.Wang wrote: > lda_plus_u_kind = 0 , > Hubbard_U(3) = 4.5, >Hubbard_J0(3) = 0.5, >... > The total force seems nearly invariable. I also use QE5.4.0 to run the input > file, the total force still can't converge

Re: [Pw_forum] convergence can't achieved with QE6.0.2 and 5.4.0

Change mixing beta to 0.7 increase ecutwfc Use rrkjus pseudopotential On May 5, 2017 12:56 PM, "Paolo Giannozzi" wrote: > On Fri, May 5, 2017 at 9:26 AM, Q.J.Wang wrote: > > > I use QE6.0 to relax a slab structure, the total force can't converge, > >

Re: [Pw_forum] convergence can't achieved with QE6.0.2 and 5.4.0

On Fri, May 5, 2017 at 9:26 AM, Q.J.Wang wrote: > I use QE6.0 to relax a slab structure, the total force can't converge, > however, when I use the old version QE5.0.2, it works well. The input file ... is incomplete, so unusable. Please provide a complete input and an output

[Pw_forum] convergence can't achieved with QE6.0.2 and 5.4.0

Dear QE developers, I use QE6.0 to relax a slab structure, the total force can't converge, however, when I use the old version QE5.0.2, it works well. The input file as following: calculation = 'relax' , restart_mode = 'from_scratch' ,

Re: [Pw_forum] Convergence problem with Pb180Se180 Cluster optimization

Dear *Prof. Paolo, *Giuseppe*, *ashkan Thank you for your valuable suggestions. After analyzing the structure I think the whole mess is done by surface dangling bonds.Here I don't want to saturate the surface as I have interested to simulate the excitonic and optical properties of the bear

Re: [Pw_forum] Convergence problem with Pb180Se180 Cluster optimization

> Use more intense kpoint mesh. No, this is useless. 0D systems have molecular-like flat rather than dispersed energy levels in the reciprocal space. There is no reason to sample the Brillouin zone with more k-points. HTH Giuseppe On Friday, April 21, 2017 05:06:42 PM ashkan shekaari wrote:

Re: [Pw_forum] Convergence problem with Pb180Se180 Cluster optimization

Dear Naren, Increase ecut. Use more intense kpoint mesh. On Apr 21, 2017 4:50 PM, "Giuseppe Mattioli" wrote: > > Dear Naren > Your calculation is very expensive, and calculations of 0D objects in a > plane-wave/PBC framework are often prone to convergence issues.

Re: [Pw_forum] Convergence problem with Pb180Se180 Cluster optimization

Dear Naren Your calculation is very expensive, and calculations of 0D objects in a plane-wave/PBC framework are often prone to convergence issues. This said, you can try to 1) perform a simple calculation of the PbSe unit cell with the same pseudopotentials. Are there similar convergence

Re: [Pw_forum] Convergence problem with Pb180Se180 Cluster optimization

On Fri, Apr 21, 2017 at 12:36 AM, Narendranath Ghosh wrote: > iteration # 81 ecut=30.00 Ry beta=0.70 >[...] > total energy =2098.58547221 Ry this value is clearly absurd, very likely as a consequence of a wrong structure. Please

[Pw_forum] Convergence problem with Pb180Se180 Cluster optimization

Dear all! I am currently trying to optimizing a Pb180Se180 cluster using QE. But after 83 iterations it didn’t get converged. *Input * calculation='relax', outdir='/staging/op/NAREN_USC/PbSe_360_FINAL_based_Pb68Se68/OUTPUT', prefix='PbSe-360',

[Pw_forum] convergence issue in vc-relax: final scf step

Dear Users, I am running some vc-relax pw.x calculations. However, I have not been able to converge the calculations so far. It seems that, the final self-consistent calculation after the relaxation is not converged. Of course, I can extract cell parameters at that point; However, it would be

[Pw_forum] Convergence issue: spin-orbit + spin + electric field

Dear all, I’m facing a hard convergence issue (never seen something like that before!) for a slab calculation, with spin-orbit coupling (SOC) included (full relativistic calculation), and electric field (dipfield and tefield are both set to true) orthogonal to the slab plane. Everything works

Re: [Pw_forum] Convergence issue for C/BN slab

Hello, A few issues I could spot by looking at the input. Should use only 1 k point along the direction of the vacuum. Also, it will be more reasonable if the number of k points in the direction of celldm(2) is about twice of that in the direction of celldm(1). The ecutwfc is too large, 60-80 Ry

[Pw_forum] Convergence issue for C/BN slab

Hi, I am trying to relax a (111) diamond/cubic-BN slab and the total force on the atom is not converging. Initially, the scf cycle itself was not converging and I needed to introduce smearing with degauss=0.01 to achieve scf convergence. Now, the relaxation is not converging and the total force

[Pw_forum] Convergence

Dear all, I'm trying to calculate difference in total energy of two structures of TM silicate, but every time get different result. I used internal optimization "relax" and then "vc-relax", only "vc-relax" etot_conv_thr 1.0d-4, 1.0d-5, 1.0d-3 force conv threshold 1.0d-3 Cell factor 1.5, 2.0, omit

[Pw_forum] convergence of local magnetic moment

Dear QE users, I try to calculate the local magnetic moment of LiF structure with Li vacancy, I found a value of 1.00µb but after relaxation this value augmented until 1.33µb.I can't understand the reason of this increase. can someone help me please. 

Re: [Pw_forum] Convergence of LaCoO3

dear Amita Sihag is it reasonable that La-O and Sr-O distances are only slightly above 1 AA ? is it reasonable to assume starting magnetization on all atoms including O and Pt ? is it reasonable to use occupation fixed in this non collinear magnetic system ? how important is non-collinearity in

[Pw_forum] Convergence of LaCoO3

Dear all I am trying to relax the supercell of system LaCoO3(2*2*1) .The job was running for 6 days and it has reached up to 700 electronic steps.Still i am not getting any results.Why is it not converged.Please suggest the necessary. This is my input file title = 'LaCoO3'

Re: [Pw_forum] Convergence or band-gap problem in orthorhombic CsPbBr3

Dear Prasenjit! Thank you for your suggestion, this paper was, actually, my starting point. You have used US PP but for YAMBO I have to use normcons, otherwise my approach (vdW, …) was heavily “inspired” by your suggested paper. I find it highly interesting that the gap sometimes opens at

Re: [Pw_forum] Convergence or band-gap problem in orthorhombic CsPbBr3

pw_forum@pwscf.org> Enviados: Jueves, 8 de Septiembre 2016 4:11:49 Asunto: Re: [Pw_forum] Convergence or band-gap problem in orthorhombic CsPbBr3 Dear Frederico! The experimental band gap is 2.3-2.4 depending on the method used; my band gap is less than 0.5 eV – rather drastic underestimat

Re: [Pw_forum] Convergence or band-gap problem in orthorhombic CsPbBr3

Dear Cristoph, If you are doing the band structure calculations for the orthorhombic phase, the band gap is severely underestimated even without SO coupling. The picture becomes better if you relax the structure and then calculate the band gap. Also with and without van der waals effect the

Re: [Pw_forum] Convergence or band-gap problem in orthorhombic CsPbBr3

Dear Frederico! The experimental band gap is 2.3-2.4 depending on the method used; my band gap is less than 0.5 eV - rather drastic underestimation. For the orthorhombic phase there are two or three references, but they do not agree well in terms of the location of the gap (sometimes gamma,

Re: [Pw_forum] Convergence or band-gap problem in orthorhombic CsPbBr3

- Mensaje original - De: "Christoph Wolf(신소재공학과)" <chw...@postech.ac.kr> Para: "pw forum" <pw_forum@pwscf.org> Enviados: Miércoles, 7 de Septiembre 2016 8:50:59 Asunto: [Pw_forum] Convergence or band-gap problem in orthorhombic CsPbBr3 Dear all! I

[Pw_forum] Convergence or band-gap problem in orthorhombic CsPbBr3

Dear all! I am currently trying to simulate the electronic properties of CsPbBr3 in its low-temperature phase (orthorhombic; a=8.244, b=11.735, c=8.198 angstrom, according to Stoumpos; Cryst. Growth Des. 2013); My principle plan is to follow Radi et al. (arXiv:1405.1706v2), who have done this

[Pw_forum] Convergence Test

Dear all, I want to do some calculations on zeolites (mostly consist of Si, Al, and O). So far I have realized that the right choice of cutoff, K_POINTS, and pseudopotential should be done in order to do so. I have two questions here: 1. Are there more parameters than these three to adjust?

Re: [Pw_forum] Convergence test on big model

Dear Yangchuan Li, In principle the values of cut-off are fully transferable, for the same kind of pseudo potential: As the highest Fourier components are required due to more localised (ie fastly varying) electronic wave functions close to the nuclei and there the changes going from one

[Pw_forum] Convergence test on big model

Hi everyone, I want to ask whether a converged Ecut and smearing width can be used in another model. I have a big model (functionalized carbon nanotube) and it's time-consuming to do scf calculation. I notice Stefano mentioned that Ecut is not strongly depended on particular configuration. (In

[Pw_forum] convergence of slab

for LiF(001) surface how can I choose the convergence of slab ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Convergence Not Acheived

Hello, It should not be a problem to converge this structure... I suggest you to try this first: mixing_beta = 0.2 For HGH type of pseudopotentials you may need to use a much higher cut-off energy to get reliable results (between 80 and 120 Ry, to be tested). HTH Pascal Le 13 déc. 2015 à

[Pw_forum] Convergence Not Acheived

Dear all Quantum Espresso users and developers, I want to do a geometry optimization on Sodalite. My problem is that apparently after 100 iterations it does not converge and the run stops. I attach my both input file and output file. Any help would be unconditionally appreciated. Best,

Re: [Pw_forum] convergence for CaMg2

Dear Giovanni, As per your suggestion I performed calculations with ecutrho 8 times ecutwfc, obtaining following results 30 -932.77949435 1314.9516 40 459.04 7m51.69s 40 -932.78411921 1314.9516 40 459.17 12m10.64s 50 -932.78290292 1314.9516 40 458.79

Re: [Pw_forum] convergence for CaMg2

Dear Giovanni, Thanks for the prompt response, I will do as you suggested. The above data was obtained without fixing ecutrho to480 (it was commented) . I felt that may be a lower kpoint grid or wrong smearing might be the source. I will do as you suggested and get back to you. Thanks again.

Re: [Pw_forum] convergence for CaMg2

one of the problems that you might be running across is that you keep ecutrho fixed. That means that with ecutwfc=30, ecutrho/ecutwfc=16, whereas with ecutwfc=120, the same ratio is 4. The latter is definitely too small for ultrasoft pseudo potentials, that you are including in your

[Pw_forum] convergence for CaMg2

Dear All, I am trying to find optimal ecutwfc for CaMg2. As a first step i varied ecutwfc from 30-150 but i found that energy was fluctuating I cannot decide what to set for ecutrho if my ecutwfc is fluctuating , what can be the reason for this? any help in this regard is appreciated. note : i am

Re: [Pw_forum] Convergence NOT achieved for Sr2MnMoO6 using PAW pp

t;PWSCF Forum"<pw_forum@pwscf.org>; *Subject: * [Pw_forum] Convergence NOT achieved for Sr2MnMoO6 using PAW pp Dear User: I am doing the SCF calculation of Sr2MnMoO6 using PAW Potentials but it cannot converged. I checked different Ecut (30Ry, 40Ry or 50Ry), mixing mode (TF or plain), d

Re: [Pw_forum] Convergence NOT achieved for Sr2MnMoO6 using PAW pp

-- Original -- *From: * "Shuai"<zhao-sh...@edu.life.kyutech.ac.jp>; *Date: * Fri, Oct 9, 2015 12:00 PM *To: * "PWSCF Forum"<pw_forum@pwscf.org>; *Subject: * [Pw_forum] Convergence NOT achieved for Sr2MnMoO6 using PAW pp Dear User:

Re: [Pw_forum] Convergence NOT achieved for Sr2MnMoO6 using PAW pp

-- Original -- From: "Shuai"<zhao-sh...@edu.life.kyutech.ac.jp>; Date: Fri, Oct 9, 2015 12:00 PM To: "PWSCF Forum"<pw_forum@pwscf.org>; Subject: [Pw_forum] Convergence NOT achieved for Sr2MnMoO6 using PAW pp Dear User: I am doing the SCF ca

[Pw_forum] Convergence NOT achieved for Sr2MnMoO6 using PAW pp

Dear User: I am doing the SCF calculation of Sr2MnMoO6 using PAW Potentials but it cannot converged. I checked different Ecut (30Ry, 40Ry or 50Ry), mixing mode (TF or plain), diagonalization (david or cg) and mixing_beta (0.3, 0.7), but it always not converged. The SCF input is:

Re: [Pw_forum] convergence NOT achieved after 100 iterations: stopping (even for a relaxed structure from VASP)

Dear Masood Yousaf, Sorry, my mistake indeed: I forgot that XCrysDen (at least in version 1.5.53) does not recognise the Ångström units. Please try with 'local-TF'. Greetings, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo

Re: [Pw_forum] convergence NOT achieved after 100 iterations: stopping (even for a relaxed structure from VASP)

Dear A. P. Seitsonen, thank you for your suggestions. I will try it. Would you please explain more about your comment "Please try multiplying your lattice vectors laterally by two". What is motivation behind this move ? The input lattice vectors are in accordance with the 2*2 supercell. Best

Re: [Pw_forum] convergence NOT achieved after 100 iterations: stopping (even for a relaxed structure from VASP)

Dear Masood Yousaf, Please try multiplying your lattice vectors laterally by two; I would also try the 'mixing_mode = "local-TF"': That works better for me in inhomogeneous systems such as slabs (ie where there are high-density regions and vacuum). Some other notes: - Why not using

[Pw_forum] convergence NOT achieved after 100 iterations: stopping (even for a relaxed structure from VASP)

Dear Members, Kindly have a look at the input file and suggest why its so hard to converge this relatively moderate system. I tried to fix in different ways but failed. I tried the same structure in VASP and had no problem. I want to calculate RAMMAN spectra and that can only be calculated with

[Pw_forum] convergence test for supercell

hello,When I make a convergence tests for a unit cell ( lattice parameter, ecutwfc, and k-points), then built a supercell out of the unit cell. in that case do i need to do convergence tests for lattice vector and ecutwfc beside reducing the k points along the periodic direction?

Re: [Pw_forum] Convergence of relax of slab calculation

Dear Ari Paavo Seitsonen, Thanks for your advice. I will try your suggestion and see what will happen. 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 :

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 Seitsonen wrote: > > Dear Ben Liew, > > If one is lucky, the system might converge to the right magnetic ground >

Re: [Pw_forum] Convergence of relax of slab calculation

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

Re: [Pw_forum] Convergence of relax of slab calculation

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

Re: [Pw_forum] Convergence of relax of slab calculation

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

Re: [Pw_forum] Convergence of relax of slab calculation

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.

Re: [Pw_forum] Convergence of relax of slab calculation

Dear ben, for slab calculation, please use mixing_mode='local-TF' in and reduce mixing_beta=0.3 or less. Also adding extra band effect the converging. Bests Bahadir 2015-08-05 6:12 GMT+03:00 ben liew : > Dear PWSCF users, > > Hi, I am a new user of Pwscf. I am working

[Pw_forum] Convergence of relax of slab calculation

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

Re: [Pw_forum] Convergence issue in MoS2 super cell

Dear Mahendra Jalkhediya I have reached converged end(espresso-5.2.0 , in 38 iterations) in your input file by changing these parameter: starting_magnetization = 0.1D0 *to* starting_magnetization(2) = 0.1D0, smearing='gaussian'* to* smearing='mp', mixing_beta = 0.5D0 *to* mixing_beta = 0.3D0 and

Re: [Pw_forum] Convergence issue in MoS2 super cell

Dear mahendra Do you use mixing mode=`local-TF` ? If you deal with a mono layer you have to use that in card Set ecutrho 5 times of ecutwfc. If these not work reduce mixing beta value. Kind regards Ashkan Shekaari Tell: +98 933 459 7122; +98 921 346 7384 On Jul 21, 2015 8:51 PM, "Mahendra

Re: [Pw_forum] Convergence issue in MoS2 super cell

Dear Bahadır salmankurt *Thankyou for your guidance. I will try your suggestions.* *Regards* *Mahendra Jalkhediya* *IIT Kanpur * On Wed, Jul 22, 2015 at 2:11 AM, Bahadır salmankurt wrote: > Dear Mahendra Jalkhediya > > by the way, adding some bands also ( nbnd command)

Re: [Pw_forum] Convergence issue in MoS2 super cell

Dear Mahendra Jalkhediya by the way, adding some bands also ( nbnd command) may effect the result. a couple of days ago I could handle converge problem for slab by changing these parameters; nbnd, mixing_beta, mixing_mode, smearing, degauss, pseudopotantial, atomic position and lattice vectors.

Re: [Pw_forum] Convergence issue in MoS2 super cell

Dear Giovanni Cantele and Bahadır salmankurt *I will modify my input file as you suggested and will update you what happens.* *Regards* *Mahendra Jalkhediya* *IIT Kanpur* On Wed, Jul 22, 2015 at 1:15 AM, Giovanni Cantele < giovanni.cant...@spin.cnr.it> wrote: > sorry, I meant “only GAMMA point”

Re: [Pw_forum] Convergence issue in MoS2 super cell

sorry, I meant “only GAMMA point” but the automatic corrector did not agree!! Giovanni > On 21 Jul 2015, at 21:39, Giovanni Cantele > wrote: > > only game point could be not enough. As far as I understand, you have all > norm conserving pseudo potentials,

Re: [Pw_forum] Convergence issue in MoS2 super cell

only game point could be not enough. As far as I understand, you have all norm conserving pseudo potentials, in this case using ecutrho > default = 4 * ecutwfc is useless and produces only a waste of computational time! Giovanni > On 21 Jul 2015, at 18:21, Mahendra Jalkhediya

Re: [Pw_forum] Convergence issue in MoS2 super cell

Dear Mahendra Jalkhediya, Please try to reduce mixing beta , degaouss or change pseudopotantial if possible. Hope this work Regards Bahadir 2015-07-21 19:21 GMT+03:00 Mahendra Jalkhediya < jalkhediya.mahen...@gmail.com>: > I am relaxing the MoS2 super cell with adatom containing 28 atoms (1 K

[Pw_forum] Convergence issue in MoS2 super cell

I am relaxing the MoS2 super cell with adatom containing 28 atoms (1 K atom, 9 Mo atoms, 18 S atoms ). I did simulation for vc-relax but the simulation result is :-"convergence NOT achieved after *** iterations: stopping". I tried it by changing different parameters but same problem is coming.

Re: [Pw_forum] Convergence problem in NEB

0) Please do not reply to a message to start a different discussion. Please read this: http://www.quantum-espresso.org/forum/#1.0 1) Remove ESM, check whether you still have problems Paolo On Thu, Jul 16, 2015 at 5:19 PM, Nkosinathi Malaza wrote: > Hi, > > I also have a

Re: [Pw_forum] Convergence problem in NEB

Hi, I also have a problem to relax a system of Al and H20, the system does not finish it crashes. I have attached the output file. Please advise me further Kind regards N. Malaza On Thu, Jul 16, 2015 at 3:32 PM, Junning Li wrote: > Dear All, > I met a problem of

[Pw_forum] Convergence problem in NEB

Dear All, I met a problem of convergence in NEB calculation. The calculation ended in a quite beginning time saying one of the images didn't converged. The input and output files are attached. The tail of the output file is follow:

Re: [Pw_forum] Convergence Problem for Ni111-3 layer system

.06! 8752 p;Total SCF correction > = 0.028441 > Total force = 0.044486 Total SCF correction = 0.011410 > > . > I also get these in different iterations > > c_bands

Re: [Pw_forum] Convergence Problem for Ni111-3 layer system

Original Message From : "Youssef"<ahar...@gmail.com>To : pw_forum@pwscf.orgSubject : Re: [Pw_forum] Convergence Problem for Ni111-3 layer systemDate : 2015/07/09 21:12Dear Massoud,If I was you, first thing I do is to minimize the electronic convergence threshold to 1.0D-9 R

Re: [Pw_forum] Convergence Problem for Ni111-3 layer system

Dear Massoud, If I was you, first thing I do is to minimize the electronic convergence threshold to 1.0D-9 Ry, the calculated forces are simply wrong (>10x scf Correction). ! conv_thr=1.0D-8 is ignored, QE took the default value of 1.0D-6 which isn't enough in your case. Youssef Aharbil,

[Pw_forum] Convergence Problem for Ni111-3 layer system

Respected Members,Need guidance to reach converge in case of Ni111-3 layer system. I've been modifying input file to reach convergence. The structure file and total energies, scf correction etc. are mentioned below. calculation='relax'    restart_mode='from_scratch'    pseudo_dir =

Re: [Pw_forum] convergence

Dear Fan Tian, why do you used? ibrav = 14, celldm(4) = 0, celldm(5) = 0, celldm(6) = 0, celldm(4)=0 means that cos(alpha)=0 so alpha=90° the same for celldm(5) and celldm(6), so this is an orthorhombic structure 8 Orthorhombic P celldm(2)=b/a

[Pw_forum] convergence

Dear all, I am doing relax for my BiPO4 surface structure by using a slab model. but my BFGS steps seems not conveging. Attached is my input file.how can i improve it? Kind regards -- Fan Tian； School of Chemistry and Environmental Engineering， Wuhan Institute of Technology Wuhan 430072

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