Re: [QE-users] definition of the hyperfine coupling constant in QE-GIPAW

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

[QE-users] definition of the hyperfine coupling constant in QE-GIPAW

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

[QE-users] reading INPUTGIPAW namelist error

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

[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]

[Pw_forum] At line 174 of file paw_gipaw.f90 (unit = 14, file = '')

(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-b

[Pw_forum] GIPAW and spin-density maps

: [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 s

[Pw_forum] GIPAW and spin-density maps

, ...). 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

[Pw_forum] hyperfine calculation

erm 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

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

[Pw_forum] convergence problems using GIPAW

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

[Pw_forum] Hyperfine interaction in Li-Mn compounds?

, 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

for Li and Mn, convenient for use with GIPAW. Thank you very much in advance. Gregor Mali National Institute of Chemistry Ljubljana, Slovenia