It's horribly slow to converge but it didn't give any "Cholesky error" to me in a quick test
Paolo On Tue, Sep 12, 2017 at 1:42 AM, Lance Kavalsky < [email protected]> wrote: > Dear All, > > > I have tried the following changes to the system (see latest input file > below), all of which still converge to the non-magnetic state regardless of > starting magnetization: > > > > 1. Breaking the symmetry by treating the two O atoms as different > species (the unit cell contains 1 Mn and 2 O) > 2. Introducing the nbnd parameter into &system > 3. Running the simulation with a finer k-mesh (21x21x7) > 4. With and without the Hubbard correction > 5. With and without using noncolin=.true. > 6. And alternative pseudopotentials (namely Mn.pbe-spn-rrkjus_psl.0.3.1.UPF > and O.pbe-rrkjus.upf.UPF) > > Some papers mention that the ferromagnetism was observed, and others don't > mention it at all. > > I have approached the other members of my group as well to no avail. I > have been stuck with this for a month and would truly appreciate any > advice or other suggestions you may have. > > &control > disk_io = 'high', > calculation ='vc-relax', > restart_mode = 'from_scratch' > prefix = 'all', > outdir = './all', > Pseudo_dir = './' > nstep=250, > / > > &system > lda_plus_u=.true. > hubbard_U(1)= 3.9 > degauss = 1.00000e-02 > ecutrho = 2.25000e+02 > ecutwfc = 2.50000e+01 > ibrav = 0 > nat = 3 > nspin = 2 > ntyp = 3 > occupations = "smearing" > smearing = "gaussian" > starting_magnetization(1) = 1.00000 > starting_magnetization(2) = -0.60000e+00 > starting_magnetization(3) = -0.60000e+00 > nbnd = 19 > > > > / > > &electrons > conv_thr = 1.00000e-06 > electron_maxstep = 200 > mixing_beta = 4.00000e-01 > startingpot = "atomic" > startingwfc = "atomic+random" > > / > > &ions > ion_dynamics = 'bfgs' > / > > &cell > cell_factor=6.0, > cell_dofree = '2Dxy', > / > > > CELL_PARAMETERS {angstrom} > > 2.240463696 -0.000000000 0.000000000 > -1.120231848 1.940298414 0.000000000 > 0.000000000 0.000000000 17.431921826 > > ATOMIC_SPECIES > > Mn 54.9380 Mn.pbe-spn-rrkjus_psl.0.3.1.UPF > O1 15.9994 O.pbe-n-kjpaw_psl.0.1.upf > O2 15.9994 O.pbe-n-kjpaw_psl.0.1.upf > > ATOMIC_POSITIONS {angstrom} > > Mn 0.000000000 0.000000000 0.603503436 > O1 1.120233376 0.646765629 -0.789807394 > O2 -0.000000765 1.293533550 1.997300505 > > > > K_POINTS automatic > 21 21 7 1 1 1 > > > > Thanks so much, > > Lance Kavalsky > MASc student > Dept. of Materials Science and Engineering > University of Toronto > > ------------------------------ > *From:* [email protected] <[email protected]> on behalf > of Lorenzo Paulatto <[email protected]> > *Sent:* Thursday, September 7, 2017 3:39:53 AM > *To:* [email protected] > *Subject:* Re: [Pw_forum] Problems Computing Cholesky for VC-Relax of MnO2 > > On 06/09/17 21:01, Lance Kavalsky wrote: > > I am no longer getting the error after increasing the energy cutoff of > > the wavefunctions to 250.0 Ry, decreasing the smearing to 0.01, and > > resetting the diagonalization back to davidson. > > > You mean of the charge density cutoff? > > > I have experimented with varying the starting magnetizations and it > > consistently converges to a non-magnetic state. However, M. Kan et al. > > showed that a ferromagnetic state should exist via DFT (J. Phys. Chem. > > Lett., *2013*, /4/ (20), pp 3382–3386). Is this lack of magnetic states > > in my investigations more likely a result of not yet discovering a > > suitable starting magnetization, or could there be another reason such > > as choice of pseudopotentials? > > > I do not know your system, but you may have to start with to different > species of Mg, in order to break symmetry. This is necessary if one of > the symmetries of your crystal send Mg1 to Mg2 changing its orientation. > > Example: > > nat=4, ntyp=3, > ... > starting_magnetization(1)=0.5 !Mn1 > starting_magnetization(2)=0.5 !Mn2 > starting_magnetization(3)=-0.5 !Oxygen > ... > ATOMIC_SPECIES > Mn1 54.9380 Mn.pbe-spn-kjpaw_psl.0.3.1.upf > Mn2 54.9380 Mn.pbe-spn-kjpaw_psl.0.3.1.upf > O 15.9994 O.pbe-n-kjpaw_psl.0.1.upf > > ATOMIC_POSITIONS {angstrom} > Mn1 1.463698094 2.529784343 0.000006382 > Mn2 2.923484801 0.001355102 1.898036230 > O 0.003938199 1.686984261 0.949009435 > O 1.463753969 0.844151693 2.847056902 > > > [resending to list] > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Université Paris 6 > phone: +33 (0)1 442 79822 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
mno2.in
Description: Binary data
mno2.out.gz
Description: GNU Zip compressed data
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