[Pw_forum] possibility of relax calculations with saw-tooth potentials (tefield)
Dear all, is it feasible to do a relax calculation of graphene like 2-D materials under electric field implemented through saw-tooth like potential with "tefield" (because stress is not implemented with ultrasoft pseudopotentials)? If not, should it be possible to do the same with norm-conserving pseudopotentials or should one use "lelfield" flag to do relax-scf-nscf ? (I'm using espresso-5.0.1) Any kind of help is highly appreciated. Thanks, Rajdeep Banerjee (Ph. D. student) JNCASR, Bangalore, India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140426/aa6c3670/attachment.html
[Pw_forum] Regarding Phonon dispersions
Dear Dr. Sanjeev , Here with I am attaching my i/p. I don't know the necessity of scf i/p for LO-TO calculations at q!=0 cases. If possible, please explain me... Can Any one Pls suggest me or Answer me regarding q!=0 LO-TO splitting in Quantum espresso. with regards S. Applakondaiah &control calculation = 'scf' restart_mode='from_scratch', prefix='ZnGeP2', tprnfor = .true. pseudo_dir = '../pseudo', outdir='./tmp/' etot_conv_thr = 1.0E-6 , forc_conv_thr = 1.0D-5 , / &system ibrav = 7 celldm(1) = 10.3888344123, celldm(3) = 1.971766212270, nat = 8 ntyp= 3 ecutwfc = 35 ecutrho = 600 / &electrons conv_thr= 1.0d-12 / ATOMIC_SPECIES Zn65.39 Zn.pw91-n-van.UPF Ge72.61 Ge.pw91-n-van.UPF P 30.97 P.pw91-n-van.UPF ATOMIC_POSITIONS (crystal) Zn 0.0 0.0 0.0 Zn 0.5 0.75000 0.25000 Ge 1.0 0.5 0.5 Ge 0.5 0.25000 0.75000 P0.003266411 0.37500 0.871733589 P0.496733589 0.128266411 0.12500 P0.503266411 0.621733589 0.62500 P0.996733589 0.87500 0.378266411 K_POINTS (automatic) 7 7 8 1 1 1 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140426/9b5b28af/attachment.html
[Pw_forum] Fwd: Error when using wannier_ham.x for graphene
Hi Everybody, I try to use "wannier_ham.x" to generate a model Hamiltonian of graphene. The available example (PP/examples/WannierHam_example) runs well, but the graphene case fails. After scf and nscf calculations, one problem occurs always during the third step : *WARNING: k-points set is in the irreducible brillouin zone.* * Wannier energies and occupations are wrong!* * Atomic wfc used for LDA+U Projector are orthogonalized* * %% Error in routine wannier_proj (1): wrong orthogonalization on k-point %%* * stopping ...* My wannier_hamilt.in shows here: *&inputpp prefix='graphene' outdir='./' nwan =2* *plot_bands=.true.* */WANNIER_AC Wannier# 1 4 5 atom 1 p 3 1.0 Wannier# 2 4 5 atom 2 p 3 1.0/* The related scf and nscf files are also attached, anybody can give me some suggestions? Wayne, Yan Division of Physics and Applied Physics School of Physical and Mathematical Sciences Nanyang Technological University, Singapore yanjiaxu at gmail.com 2014-04-25 19:28 GMT+08:00 jiaxu yan : > Hi Everybody, > > > I try to use "wannier_ham.x" to generate a model Hamiltonian of graphene. > The available example (PP/examples/WannierHam_example) > runs well, but the graphene case fails. After scf and nscf calculations, > one problem occurs always during the third step : > > *WARNING: k-points set > is in the irreducible brillouin zone.* > > * Wannier > energies and occupations are wrong!* > * Atomic wfc used for LDA+U Projector are orthogonalized* > > > > * > %% > Error in routine wannier_proj (1): wrong orthogonalization on > k-point > %%* > > * stopping ...* > My wannier_hamilt.in shows here: > > > > *&inputpp prefix='graphene' outdir='./' nwan =2* > *plot_bands=.true.* > > > > > > > > > > */WANNIER_AC Wannier# 1 4 5 atom 1 p 3 1.0 Wannier# 2 4 5 atom 2 p 3 > 1.0/* > The related scf and nscf files are also attached, anybody can give me > some suggestions? > > Wayne, Yan > Division of Physics and Applied Physics > School of Physical and Mathematical Sciences > Nanyang Technological University, Singapore > yanjiaxu at gmail.com > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140426/b435af85/attachment.html -- next part -- A non-text attachment was scrubbed... Name: graphene.scf Type: application/octet-stream Size: 801 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140426/b435af85/attachment.obj -- next part -- A non-text attachment was scrubbed... Name: graphene.nscf Type: application/octet-stream Size: 587 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140426/b435af85/attachment-0001.obj -- next part -- A non-text attachment was scrubbed... Name: wannier_hamilt.in Type: application/octet-stream Size: 153 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140426/b435af85/attachment-0002.obj
[Pw_forum] Relax calculation
The relax option does NOT optimize the lattice constants. (useful when you want to relax impurities of molecules) The vc-relax option optimize the lattice constants. (useful only you have crystalline system) Now it depends what you want to do: Do you have just a crystal? I should say vc-relax is enough. Do you have a slab with a molecule attached into the surface? I would first vc-relax the surface alone; I would insert the molecule, then I would optimize the geometry using relax option. If I had just a single molecule, I would create a very large box and just relax the structure. In order to be sure that your simulation is ok you must always check the convergence parameters: total energy, k-point mesh, DOS, forces, etc... all the time. Also, keep in mind the convergence depends on the property you want to investigate. Is there anything in particular that you have an issue? Regards, Filipe On Fri, Apr 25, 2014 at 6:14 PM, Sohail Ahmad wrote: > I am using QE 5.0.2 and I have a very basic question. > To optimise the structure of a material, i started with known experimental > lattice constants and calculated energy vs lattice to know the optimised > lattice constants. > > Now i wish to apply the strain > so i increased lattice constant 'a' by 2% (let us say) > > now i need to relax (i believe) to get optimised coordinates before > proceeding further and wish to know force and stress as well. > > So my question is i should consider it as 'relax' or "vc relax" > if relax then following should work but unfortunately no > tprnfor = .TRUE. > tstress = .TRUE. > ion_dynamics = 'bfgs' > If i donot consider force and stress, then it gives me final coordinates > > Is the above step true in this particular set of problems of strain > application or should i use variable cell. > i am little confused. > So > > - > > *Sohail Ahmad* > King Khalid University > Abha, Saudi Arabia > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- _ Filipe Camargo Dalmatti Alves Lima PhD Student University of S?o Paulo, Physics Institute, Materials Physics Department, Nanomol Group, Brazil. Phones:(11) 3091-6881 (USP) (11) 97408-2755 (Vivo) -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140426/cf248cfd/attachment.html
[Pw_forum] espresso 5.0.2 - compiling
Dear all I have successfully installed the 4.3.2 version, but when I tried to compile the 5.0.1 and 5.0.2 versions, this error appeared: make[1]: *** No rule to make target `@elpa1@', needed by `dspev_drv.o'.? Stop. make[1]: Leaving directory `/usr/local/codes/espresso/espresso-5.0.2/Modules' make: *** [mods] Error 2 The operating system and compilers: OS: Fedora 16 ifort: 2013 mpich: 3-1 Any help will be appreciated, mm -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140426/265ec505/attachment.html
[Pw_forum] Relax calculation
I am using QE 5.0.2 and I have a very basic question. To optimise the structure of a material, i started with known experimental lattice constants and calculated energy vs lattice to know the optimised lattice constants.? Now i wish to apply the strain so i increased lattice constant 'a' by 2% (let us say) now i need to relax (i believe) to get optimised coordinates before proceeding further and wish to know force and stress as well. So my question is i should consider it as 'relax' or "vc relax" if relax then following should work but unfortunately no tprnfor = .TRUE. tstress = .TRUE. ion_dynamics = 'bfgs' If i donot consider force and stress, then it gives me final coordinates Is the above step true in this particular set of problems of strain application or should i use variable cell. i am little confused. So ? - Sohail AhmadKing Khalid University Abha, Saudi Arabia -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140426/5fe593e1/attachment.html
[Pw_forum] a problem about the parallelism, showing 'Parallel version (MPI & OpenMP)' in the out file
On Fri, 2014-04-25 at 20:41 +0800, ?? wrote: > Parallel version (MPI), running on 8 processors compiled with -D__MPI > Parallel version (MPI & OpenMP), running on 8 processor cores compiled with -D__MPI -D__OPENMP > I don't know what happened with the executable routine pw.x it was recompiled with different precompilatiopn options P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] fluctuation in SCF energies of CO adsorbed on Pd110
Dear Prof. Giannozzi Thank you for your comments. I will correct the inputs according to your ideas. Regards David Foster Ph.D. Student of Chemistry On Wed, 4/23/14, Paolo Giannozzi wrote: Subject: Re: [Pw_forum] fluctuation in SCF energies of CO adsorbed on Pd110 To: "PWSCF Forum" Date: Wednesday, April 23, 2014, 7:18 PM I would increase degauss by at least a factor 10. The kind of behavior you have is typical of metals that are not treated as such. degauss=0.001 is very small and it may not have enough effect. For a Gamma-only calculation, K_POINTS gamma is faster (allows the usage of memory- and cpu-saving tricks). 1000 bands (instead of 1300) should be sufficient. For a first test you should use smaller cutoffs. Paolo On Sun, 2014-04-20 at 09:20 -0700, David Foster wrote: > Dear users > > I have prepared an input for interaction between CO and Pd(110). I optimized 3*3*3 supercell of Pd bulk, and then cleaved a 110 surface and constructed a slab. I inserted CO molecule which has been optimized with QE5.0.2 in it. Now, I try to optimize this mixed system (CO+Pd(110)). > > My main problem is that in scf I see the fluctuation in energies. My input and output has been attached. In all calculations I used QE5.0.2 and the same USPP. I used PBE DFT in the PP. I used nspin=2 due to the presence of oxygen atom. I introduced start_magnetization for all species. I fixed three bottom layers in the cell. I used ibrav=14 to optimize bulk phase of Pd, and didn't change it in all computation. > I used degauss=0.001RY. In addition I used smearing technique for both bulk and slab. > > The run is continuing, but I think finally, I will encounter with problem. > > Any idea for rapid convergence and solve the issue in fluctuation energy is appreciated. > > > > > Regards > > David Foster > > Ph.D. Student of Chemistry > ___ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
