Dear Yumin Qian, You may want to check with another pseudopotential for Oxygen. It might be totally unrelated but I've seen this attached in the details part: Warning: this O psp has been tested in liquid water simulations by Patrick Sit and Nicola Marzari. Results for the diffusion coefficient and pair correlation functions were at odd with those obtained with other ultrasoft or norm-conserving pseudopotentials, and recently published result. Emine Kucukbenli, grad student, SISSA, Italy.
--- On Thu, 3/12/09, yumin qian <yuminqian at gmail.com> wrote: From: yumin qian <[email protected]> Subject: Re: [Pw_forum] fixed spin moment calculation To: "PWSCF Forum" <pw_forum at pwscf.org> Date: Thursday, March 12, 2009, 1:01 PM Sorry for confuse you ,? After checking the input and output file , I found that I also did ?a LiVO2 crystal calcualtion with the same problem, the input file?I?posted?is for LiNiO2 and the output file I posted??is for LiVO2? , here is the complete input and output file?from the same?calcualtion &control ??? calculation='scf' ??? restart_mode='from_scratch' , ??? pseudo_dir = '~/software/espresso-4test/pseudo', ??? outdir='outscf' ??? nstep=60 ??? prefix='AFM-type' ??? tstress = .true. ??? tprnfor = .true. ??? wf_collect=.true. ?/ ?&system ??? ibrav = 0, nat=16 , ntyp= 4, ??? ecutwfc = 35.0, ecutrho = 300.0, ??? occupations='tetrahedra', ??? nspin=2,constrained_magnetization='atomic',lambda=5.0, starting_magnetization(1)= 0.0, starting_magnetization(2)= 1.8, starting_magnetization(3)=-1.8, starting_magnetization(4)= 0.0, lda_plus_u=.true. Hubbard_U(1)=0.0 Hubbard_U(2)=3.0 Hubbard_U(3)=3.0 Hubbard_U(4)=0.0 ? ?/ ?&electrons ??? diagonalization='david', ??? conv_thr = 1.0e-7, ??? mixing_beta = 0.5, ?/ ? ATOMIC_SPECIES Li??? 6.914????? Li.pbe-n-mt_bw.UPF V1? 50.9415?? V.pbe-n-van.UPF V2? 50.9415?? V.pbe-n-van.UPF O?? 15.9994?? O.pbe-van_bm.UPF ATOMIC_POSITIONS {crystal} Li? 0.0000000000000000? 0.0000000000000000? 0.0 Li? 0.0000000000000000? 0.0000000000000000? 0.5 Li? 0.5000000000000000? 0.5000000000000000? 0.0 Li? 0.5000000000000000? 0.5000000000000000? 0.5 V1? 0.0000000000000000? 0.5000000000000000? 0.25 V2? 0.0000000000000000? 0.5000000000000000? 0.75 V2? 0.5000000000000000? 0.0000000000000000? 0.25 V1? 0.5000000000000000? 0.0000000000000000? 0.75 O?? 0.2354848230051515? 0.0000000000000000? 0.35287967 O?? 0.2354848230051515? 0.0000000000000000? 0.85287967 O?? 0.7354848230051516? 0.5000000000000000? 0.35287967 O?? 0.7354848230051516? 0.5000000000000000? 0.85287967 O?? 0.7645151769948484? 0.0000000000000000? 0.14712033 O?? 0.7645151769948484? 0.0000000000000000? 0.64712033 O?? 0.2645151769948484? 0.5000000000000000? 0.14712033 O?? 0.2645151769948484? 0.5000000000000000? 0.64712033 K_POINTS {automatic} ? 8 8 6? 1 1 1 CELL_PARAMETERS (alat) ??? 9.903876??? 0.000000??? 0.000000 ??? 0.000000??? 5.622988??? 0.000000 ?? -6.542514??? 0.000000?? 20.135790 ? the output file gives ? ?============================================================================== ???? atom number??? 4 relative position :??? 0.1697?? 0.2839?? 1.0166 ???? charge :???? 0.065485 ???? magnetization :????????? 0.000000 ???? magnetization/charge:??? 0.000000 ???? constrained moment :???? 0.000000 ???? ?============================================================================== ???? ?============================================================================== ???? atom number??? 5 relative position :?? -0.1652?? 0.2839?? 0.5083 ???? charge :???? 2.371448 ???? magnetization :????????? 1.554551 ???? magnetization/charge:??? 0.655528 ???? constrained moment :???? 1.800000 ???? ? I also? changed lambda from 1 to 5 and the?? final magnetic moment changed from 1.55 to 1.50 so the?parameter lambda?seems? have no impact on the final magnetic moment, there should be something wrong with my calcualtion but I can't spot this error. ? ? 2009/3/12 Gabriele Sclauzero <sclauzer at sissa.it> Dear Yumin Qian, ? ?There's something strange in this output. I think that atom number 5 should be a Ni one, since you were interested in the magnetization of that species, but then, why is the charge around that atom only about 2.5? Ni should have 10 electrons in valence, so I would expect to get a number around 10 for the charge (unless the atom goes in a very ionized state, but that seems highly unprobable to me). Are you sure PPs and all the rest is OK? GS yumin qian wrote: > thanks for your reply ,I ?changed the lambda=5.0 and used > ? ?occupations='tetrahedra' ?but the magnetization still did not > converge to the initial value ,but the total energy converged. > I do know what is the problem. > ? ? > ?============================================================================== > ? ? ?> ? ? ?atom number ? ?5 relative position : ? -0.1652 ? 0.2839 ? 0.5083 > ? ? ?> ? ? ?charge : ? ? 2.373353 > ? ? ?> ? ? ?magnetization : ? ? ? ? ?1.544423 > ? ? ?> ? ? ?magnetization/charge: ? ?0.650735 > ? ? ?> ? ? ?constrained moment : ? ? 1.800000 > ? ? ?> > ? ? ?> > ? ? > ?============================================================================== > ? ? ?> the output file gives a magnetic moment of 1.5444 ,how should I do to > ? ? ?> make the calculation ?converge to the starting_magnetization 1.8 ? > -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student ? ? ? ? ? ? ? ? ?| | c/o: ? SISSA & CNR-INFM Democritos, ? ? ? ? ? ? ?| | ? ? ? ?via Beirut 2-4, 34014 Trieste (Italy) ? ? | | email: sclauzer at sissa.it ? ? ? ? ? ? ? ? ? ? ? ? | | phone: +39 040 3787 511 ? ? ? ? ? ? ? ? ? ? ? ? ?| | skype: gurlonotturno ? ? ? ? ? ? ? ? ? ? ? ? ? ? | o ------------------------------------------------ o _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -- Sincerely Y. M. Qian Lab.of Condensed Matter Theory and Materials Computation Institute of Physics Chinese Academy of Sciences Tel: ?+ 8610 8264 9147 E-Mail:yuminqian at gmail.com P.O.Box 603 ? Beijing 100190 China _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090312/ee23a50f/attachment.htm
