Re: [QE-users] definition of the hyperfine coupling constant in QE-GIPAW
Dear Davide, I am studying several Cu(II)-based systems. One of them is Cu-L-alanine. Crystallographic unit cell of this complex comprises two Cu atoms and four L-alanine molecules. Hyperfine coupling constants on 13C nuclei calculated by QE-GIPAW were comparable to hyperfine coupling constants calculated by Orca, where the structural model used in Orca consisted of only one Cu atom and two L-alanine molecules. The next system was one of metal-organic frameworks. Its unit cell, supplied to QE-GIPAW calculations, contained 12 Cu atoms, whereas the model used with Orca comprised 6 Cu atoms. The latter structural model described the same motif as was the one contained in the unit cell of periodic calculations. Nevertheless, hyperfine coupling constants on 13C nuclei obtained with QE-GIPAW were about 9-times as large as hyperfine coupling constants obtained with Orca: Orca : QE-GIPAW -0.9 : -7.9 2.4 : 21.0 0.3 : 3.3 For another MOF system again a large factor was between the QE-GIPAW and Orca calculated constants. Best regards Gregor From: users on behalf of Davide Ceresoli Sent: Friday, December 18, 2020 12:44:29 PM To: users@lists.quantum-espresso.org Subject: Re: [QE-users] definition of the hyperfine coupling constant in QE-GIPAW Dear Gregor, the hyperfine coupling should be multiplied by the number of unpaired electrons (2*S_z). It also assumes I=1/2. In the past I checked that GIPAW yields the same results of ORCA and Gaussian for molecules in the case S = I = 1/2. I can re-check that. Best. Davide On 12/18/20 10:22 AM, Gregor Mali wrote: > Hello. > > > Isotropic hyperfine coupling constants A_iso, calculated by QE-GIPAW, can > differ > by a large factor from A_iso, obtained by Orca. The factor depends on the > number > of unpaired electrons in the unit cell (used in QE) and in the cluster model > (used in Orca). In Orca, A_iso is proportional to spin-density at the position > of a nucleus divided by . is the maximum value of the z component. > What is the definition of A_iso in QE-GIPAW? Is it perhaps proportional > to spin-density multiplied by S(S+1)/? > > > Thanks in advance! > > > Gregor Mali > > National Institute of Chemistry > > Ljubljana, Slovenia ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] definition of the hyperfine coupling constant in QE-GIPAW
Hello. Isotropic hyperfine coupling constants A_iso, calculated by QE-GIPAW, can differ by a large factor from A_iso, obtained by Orca. The factor depends on the number of unpaired electrons in the unit cell (used in QE) and in the cluster model (used in Orca). In Orca, A_iso is proportional to spin-density at the position of a nucleus divided by . is the maximum value of the z component. What is the definition of A_iso in QE-GIPAW? Is it perhaps proportional to spin-density multiplied by S(S+1)/? Thanks in advance! Gregor Mali National Institute of Chemistry Ljubljana, Slovenia ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] reading INPUTGIPAW namelist error
Dear QE-GIPAW users and developers, I am trying to calculate hyperfine coupling constants for various solids containing Cu. For 4 different solids SCF and GIPAW calculations finished successfully. For 1 solid, after successful SCF calculation, GIPAW immediately ended with the following report: Error in routine gipaw_readin (1): reading inputgipaw namelist The fifth solid system contains the largest number of atoms in the unit cell. Otherwise, the format of gipaw input files is the same for all five solids. The same error is reported for jobs 'hypefine' and 'nmr', and for two different sets of gipaw pseudopotentials (ones from Davide Ceresoli and ones from PS library). Does anybody know what could be the reason for gipaw not being able to start the calculation and how to overcome the problem? I am using PWSCF v 6.3 and GIPAW v 6.3. Thanks in advance and best regards Gregor Gregor Mali National Institute of Chemsitry Hajdrihova 19 SI-1001 Ljubljana Slovenia ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[Pw_forum] At line 174 of file paw_gipaw.f90 (unit = 14, file = '')
Dear Emine and Davide, Thank you for your informative answers. Gregor > -Original Message- > From: pw_forum-bounces at pwscf.org > [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Emine Kucukbenli > Sent: 7. september 2011 14:09 > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] At line 174 of file paw_gipaw.f90 > (unit = 14,file = '') > > Dear Gregor, > gipaw is based on paw, as long as it stays so it will always > require paw description of the atom.. > if you are using a traditional norm conserving or ultrasoft > pseudopotential that means you need this description to be > calculated and written, which will make it a 'gipaw pseudopotential' > If you are using a paw pseudopotential however, everything is > already calculated. unfortunately it has not been the > default to write down this necessary information. in the > future i would like to make it default, such that every paw > pseudopotential file already is gipaw-suitable. > it is just that there are some details to work out,like,you > may want the pw.x to use a different set of projectors > (possibly cheaper ones) than gipaw.x part..so we should keep > this freedom etc. > > about not having the paw set for the atoms you are not > interested in..what would you propose? the induced magnetic > field at a point depends on the induced current in all > space..do you suggest a space cut off? or calculating the > current response of these atoms we are not interested in > without paw constructions? > > instead there is the 'converse approach' you may want to look > at, that sounds more efficient if you are interested in nmr > parameters of one atom in huge molecule, for example.. > we can hear more from Davide about it. > > emine kucukbenli, phd student, sissa, italy > > > > >SISSA Webmail https://webmail.sissa.it/ >Powered by Horde http://www.horde.org/ > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
[Pw_forum] At line 174 of file paw_gipaw.f90 (unit = 14, file = '')
Dear Davide, does the code still require that pseudopotentials for all the species contain the GIPAW reconstruction part. Is it (or will it be) possible that one uses 'non-gipaw' pseudopotentials for the atomic species if one is not interested in NMR shifts or EPR parameters of these species (or if one does not have a proper gipaw pseudopotential for that atomic species)? Best regards. Gregor Gregor Mali Kemijski institut/National Institute of Chemistry Hajdrihova 19 SI-1001 Ljubljana tel. +386 1 47 60 412 fax +386 1 47 60 300 > -Original Message- > From: pw_forum-bounces at pwscf.org > [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Davide Ceresoli > Sent: 7. september 2011 11:40 > To: PWSCF Forum > Subject: Re: [Pw_forum] At line 174 of file paw_gipaw.f90 > (unit = 14, file = '') > > Dear Daniel, > this is a fallback situation. When GIPAW > pseudopotentials are not available, the code will try to read > the 'Paratec reconstruction file'. We did this in the > beginning in order to debug the code and make sure we > obtained the same results of Paratec. This feature will be > removed soon and a clearer error message will be printed. > > Cheers, > Davide > > > On 01/-10/-28163 08:59 PM, Daniel Lima wrote: > > Hi, > > My name is Daniel Aguiar, and I'm a beginner in Theoretical > Calculations. > > I'm having some troubles with the gipaw.x calculations. > > The pw.x was sucessed (JOB DONE!!). > > But in gipaw.x the following mensage appear: > > > > At line 174 of file paw_gipaw.f90 (unit = 14, file = '') Fortran > > runtime error: File '' does not exist > > > > > > I verified in paw_gipaw.f90 and the line is: > > > > OPEN ( 14, FILE = filerec_sp ) > > > > What's wrong? > > > > My nmr input is following below: > > > > > > job = 'nmr' > > prefix = 'ADAMANTANE-rev-PBE-vdW-nmr' > > tmp_dir = '/home/daniel/Softwares/espresso-4.3/tmp/' > > isolve = 0 > > iverbosity = 1 > > q_gipaw = 0.01 > > spline_ps = .true. > > use_nmr_macroscopic_shape = .false. > > / > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
[Pw_forum] GIPAW and spin-density maps
Dear Paolo, Thank you for the explanation and the suggestion. Gregor > -Original Message- > From: pw_forum-bounces at pwscf.org > [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Paolo Giannozzi > Sent: 12. december 2009 15:00 > To: PWSCF Forum > Subject: Re: [Pw_forum] GIPAW and spin-density maps > > > On Dec 9, 2009, at 9:01 , Gregor Mali wrote: > > > Are these reconstructed wavefunctions saved and can they be used by > > postprocessing routines to generate spin-density maps? > > reconstructed wavefunctions are not saved, and not even > calculated, AFAIK, because they consist of two pieces: a > "smooth" part, expanded into plane waves, and an > "augmentation part", defined on radial grids, centered around > the nuclear positions. The info needed to reconstruct > all-electron orbitals is available, though. > > Currently it is possible to plot reconstructed charge > densities using PAW (courtesy of Lorenzo) (PAW, not GIPAW), > but you need a very dense FFT grid to get decent plots. > > Paolo > --- > Paolo Giannozzi, Dept of Physics, University of 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://www.democritos.it/mailman/listinfo/pw_forum >
[Pw_forum] GIPAW and spin-density maps
Dear PWscf/GIPAW users, GIPAW module of QE employs (GI)PAW approach to reconstruct wavefunctuions in the core region and then calculates different physical observables that depend a lot on the electronic wavefuction at or close to the nucleus (e.g. chemical shift, hyperfine coupling, ...). Are these reconstructed wavefunctions saved and can they be used by postprocessing routines to generate spin-density maps? If yes, is the procedure then simply: 1. scf calculation, 2. gipaw calculation, 3. postprocessing, where 'prefix' is kept the same in all input files? Thank you. Gregor Mali Gregor Mali National Institute of Chemistry Ljubljana
[Pw_forum] hyperfine calculation
Dear Jones Wan > > HF of Si: > > Si 1: g_n = -1.110574 MHz > Si 1 hfi_dipole 0.00 0.00 0.00 > Si 1 hfi_dipole 0.00 0.00 0.00 > Si 1 hfi_dipole 0.00 0.00 0.00 > > Si 1 hfi_dipole 0.00 0.00 0.00 > > Fermi contact term:bare reconstruction total > 0.00 45.266354 45.266354 > ZORA > 0.00 42.470825 42.470825 So far I've never obtained dipole coupling equal to zero! Are you sure that there are no mistakes in your spin-polarized scf calculation? (For example, the materials that I study are paramagnetic at room temperature, and antiferromagnetic at low temperature. However, if I want to obtain information on hyperfine coupling related to the paramagnetic state, I start with ferromagnetic arrangement of spins. This arrangement more accurately resembles the state of my material at room temperature and strong external magnetic field. I mention this because one reason for zero dipole term might be antiferromagnetic arrangement of spins. In such an arrangement contributions of neighbouring spins to dipole tensor could cancel one another.) Best regards. Gregor Gregor Mali National Institute of Chemistry Ljubljana, Slovenia
[Pw_forum] NC PP without GIPAW reconstruction part
Dear PWscf/GIPAW users, I am trying to calculate hyperfine coupling on Li nuclei in La4LiMnO8 with GIPAW module (job='hyperfine'). For La I do not have a norm-conserving pseudopotential with GIPAW reconstruction part. This absence of the GIPAW related part in LaUPF file seems to cause GIPAW to abort calculation. I wonder if there is a way to circumvent the problem, i.e. to perform calculation of hyperfine coupling anyway (without calculating the coupling on La, of course). Thank you very much for your help. Gregor Mali Gregor Mali National Institute of Chemistry Ljubljana Slovenia
[Pw_forum] convergence problems using GIPAW
Davide, > is your system metallic? > the material I am studying is Li2MnO3. It is an insulator, at low temperature there might exist a weak antiferromagnetic interaction between Mn ions. In this material I predominantley wanted to calculate the hyperfine interaction between Mn ion and Li nucleus. Therefore I performed spin-polarized calculation. The input file is given below. Nevertheless, I was also interested in the magnitude of Li chemical shifts. calculation = 'scf' , restart_mode = 'from_scratch' , outdir = './scratch/' , pseudo_dir = './pseudo/' , prefix = 'Li2MnO3' , tstress = .true. , tprnfor = .true. , verbosity = 'high' , / ibrav = 14, A = 4.929200 , B = 8.531500 , C = 5.025100 , cosAB = 0 , cosAC = -0.3311 , cosBC = 0 , nat = 24, ntyp = 3, ecutwfc = 80.0 , ecutrho = 320.0 , occupations = 'smearing' , degauss = 0.02 , smearing = 'gaussian' , nspin = 2 , starting_magnetization(2) = 0.7, / conv_thr = 1.0d-10 , mixing_mode = 'plain' , mixing_beta = 0.7 , diagonalization = 'david' , / ATOMIC_SPECIES Li6.94100 Li_pbe-20090916.UPF Mn 54.93800 Mn.pbe-rrkj-semi-gipaw.UPF O 15.99900 O.pbe-tm-gipaw.UPF ATOMIC_POSITIONS crystal Li 0.0 0.5 0.0 . . . K_POINTS automatic 4 3 4 1 1 1 Gregor
[Pw_forum] convergence problems using GIPAW
Dear PWscf/GIPAW users, When doing test calculations with GIPAW module on a Li-Mn-oxide, after relaxing the structure, checking the convergence with respect to ecutwfc (80 or more), convergence threshold (1d-10 to 1d-12), and number of k points (4 4 4 or more), I was able to calculate hyperfine and quadrupolar couplings. However, attempts to calculate NMR shifts and g tensors always resulted in messages that convergence could not be reached. In gipaw the convergence threshold is by default set to 1d-14. And the error or warning messages in my case always mentioned the accuracy of only 1d-5 or 1d-6: Computing the magnetic susceptibility isolve=0 ethr=0.1000E-13 k-point #1 of54 ik 1 ibnd 51 linter: root not converged 0.524E-06 ik 1 ibnd 51 linter: root not converged 0.210E-06 ik 1 ibnd 51 linter: root not converged 0.139E-05 ik 1 ibnd 51 linter: root not converged 0.369E-06 ik 1 ibnd 51 linter: root not converged 0.103E-06 ... Can anybody, please, give me some advice on how to circumvent the problem? Thak you very much. Best regards. Gregor Mali Gregor Mali Kemijski institut/National Institute of Chemistry Hajdrihova 19 SI-1001 Ljubljana
[Pw_forum] Hyperfine interaction in Li-Mn compounds?
Dear PWscf/GIPAW users. I am studying lithium-manganese oxides and lithium-manganese silicates. Isotropic shifts of 6Li MAS NMR signals in these compounds are predominantly determined by the contact hyperfine interaction (Fermi shifts), i.e. by the interaction between 6Li nuclei and unpaired electronic spins. Is it possible to calculate these hyperfine shifts or the magnitude of hyperfine interaction by the PWsfc/GIPAW module using job = 'hyperfine'. I also wonder if the corresponding GIPAW input file requires any additional input parameters. The option 'hyperfine' is, namely, not documented in the INPUT_GIPAW.html file. Best regards. Gregor Mali Gregor Mali Kemijski institut/National Institute of Chemistry Hajdrihova 19 SI-1001 Ljubljana tel. +386 1 47 60 412 fax +386 1 47 60 300
[Pw_forum] PAW dataset for Mn, NC PPs for GIPAW for Mn and Li
Dear PWscf users, I am studying hyperfine interaction of lithium nuclei in some lithium manganese silicates. I hope that an insight into the interaction could be obtained by calculating spin-polarization at Li position (or in a small sphere around Li), or by using the GIPAW module. In the former case (spin-polarization) I would like to use the PAW approach, since, as far as I understand, it improves the accuracy on the core. I kindly ask, whether someone is willing to share a PAW dataset for Mn, or an input file for generation of such a dataset, as well as norm-conserving pseudopotentials for Li and Mn, convenient for use with GIPAW. Thank you very much in advance. Gregor Mali National Institute of Chemistry Ljubljana, Slovenia
