[QE-users] SCF energy tolerance of GGA+U for Er2O3

Lorenzo Paulatto paulatz at gmail.com
Mon Dec 17 11:59:26 CET 2018


You're using a very large value of U in a large system, with little
symmetry, a very small smearing and no initial guess on the final state
(starting_ns, mixing_fixed_eigenvalues, magnetization,..) it's going to
take a lot of sweat, tears and possibly blood to converge it. I see no
magic solution. Maybe try to use a different mixing_mode. Cheers

-- 
Lorenzo Paulatto
Written on a virtual keyboard with real fingers

On Mon, 17 Dec 2018, 08:41 David Foster <davidfoster751 at yahoo.com wrote:

> Hi
> I used revpbe to optimize Er2O3 primitive cell. Everything is OK. Now, I
> need DFT+U for DOS and Band. SCF energy fluctuate as follows:
> =================
> estimated scf accuracy    <      39.48681516 Ry
>      estimated scf accuracy    <      62.66497979 Ry
>      estimated scf accuracy    <      63.09572639 Ry
>      estimated scf accuracy    <      65.51102942 Ry
>      estimated scf accuracy    <      38.91981596 Ry
>      estimated scf accuracy    <      39.16118677 Ry
>      estimated scf accuracy    <      65.24746072 Ry
>      estimated scf accuracy    <      81.25768469 Ry
>      estimated scf accuracy    <      83.63928837 Ry
>      estimated scf accuracy    <      78.22312608 Ry
>      estimated scf accuracy    <      70.08066621 Ry
>      estimated scf accuracy    <      66.42158960 Ry
>      estimated scf accuracy    <      55.83405116 Ry
>      estimated scf accuracy    <      54.30262362 Ry
>      estimated scf accuracy    <      31.70735190 Ry
>      estimated scf accuracy    <      35.65134657 Ry
>      estimated scf accuracy    <      38.08212833 Ry
>      estimated scf accuracy    <      37.82156916 Ry
>      estimated scf accuracy    <       8.30484867 Ry
>      estimated scf accuracy    <      17.05143657 Ry
>      estimated scf accuracy    <      16.85399058 Ry
>      estimated scf accuracy    <      17.27497482 Ry
>      estimated scf accuracy    <       7.37306474 Ry
>      estimated scf accuracy    <       7.95583285 Ry
>      estimated scf accuracy    <       8.03418270 Ry
>      estimated scf accuracy    <      15.08314663 Ry
>      estimated scf accuracy    <      14.83297715 Ry
>      estimated scf accuracy    <      48.43672832 Ry
>      estimated scf accuracy    <      52.44897671 Ry
>      estimated scf accuracy    <      12.74671487 Ry
>      estimated scf accuracy    <      40.31811669 Ry
>      estimated scf accuracy    <      19.32262516 Ry
>      estimated scf accuracy    <      27.27358109 Ry
>      estimated scf accuracy    <     345.44964154 Ry
>      estimated scf accuracy    <     123.36609528 Ry
>      estimated scf accuracy    <     119.14228290 Ry
>      estimated scf accuracy    <     116.83678045 Ry
>      estimated scf accuracy    <     117.74401387 Ry
>      estimated scf accuracy    <     181.29702486 Ry
>      estimated scf accuracy    <     180.04206377 Ry
>      estimated scf accuracy    <     151.90818606 Ry
>      estimated scf accuracy    <     141.35828132 Ry
>      estimated scf accuracy    <     168.85573261 Ry
>      estimated scf accuracy    <     135.56334254 Ry
>      estimated scf accuracy    <      79.93385392 Ry
>      estimated scf accuracy    <      85.33637732 Ry
>      estimated scf accuracy    <      95.64968100 Ry
>      estimated scf accuracy    <      55.79689175 Ry
>      estimated scf accuracy    <      55.26482299 Ry
>      estimated scf accuracy    <      54.58782920 Ry
>      estimated scf accuracy    <     135.62051557 Ry
>      estimated scf accuracy    <     138.39169551 Ry
>      estimated scf accuracy    <     166.62307406 Ry
>      estimated scf accuracy    <     132.82418933 Ry
>      estimated scf accuracy    <     148.82628809 Ry
>      estimated scf accuracy    <     114.39893792 Ry
>      estimated scf accuracy    <      48.32881238 Ry
>      estimated scf accuracy    <     262.66993710 Ry
>      estimated scf accuracy    <     176.68031395 Ry
>      estimated scf accuracy    <     187.83180834 Ry
>      estimated scf accuracy    <     267.53233975 Ry
>      estimated scf accuracy    <     265.56657262 Ry
>      estimated scf accuracy    <      70.58100989 Ry
>      estimated scf accuracy    <      74.04771777 Ry
>      estimated scf accuracy    <      72.79391958 Ry
>      estimated scf accuracy    <      54.58647026 Ry
>      estimated scf accuracy    <      63.99394382 Ry
>      estimated scf accuracy    <      53.24009783 Ry
>      estimated scf accuracy    <      51.00617518 Ry
>      estimated scf accuracy    <      44.50595942 Ry
>      estimated scf accuracy    <      38.49013470 Ry
>      estimated scf accuracy    <      55.18210929 Ry
>      estimated scf accuracy    <      56.64217959 Ry
>      estimated scf accuracy    <      56.29693753 Ry
>      estimated scf accuracy    <      70.43212315 Ry
>      estimated scf accuracy    <      66.94323095 Ry
>      estimated scf accuracy    <      63.21746180 Ry
>      estimated scf accuracy    <      64.75245613 Ry
>      estimated scf accuracy    <      65.45080268 Ry
>      estimated scf accuracy    <      62.81184523 Ry
>      estimated scf accuracy    <      64.90143507 Ry
>      estimated scf accuracy    <      71.61145717 Ry
>      estimated scf accuracy    <      64.67931817 Ry
>      estimated scf accuracy    <      71.57778462 Ry
>      estimated scf accuracy    <      67.13110887 Ry
>      estimated scf accuracy    <      68.64481698 Ry
>      estimated scf accuracy    <      77.40931903 Ry
>      estimated scf accuracy    <      74.95430924 Ry
>      estimated scf accuracy    <      71.25096191 Ry
>      estimated scf accuracy    <      99.82470246 Ry
>      estimated scf accuracy    <      95.68431196 Ry
>      estimated scf accuracy    <      74.53122385 Ry
>      estimated scf accuracy    <      79.90638844 Ry
>      estimated scf accuracy    <      77.95090442 Ry
>      estimated scf accuracy    <      90.05254015 Ry
>      estimated scf accuracy    <     104.49208341 Ry
>      estimated scf accuracy    <      76.36171123 Ry
>      estimated scf accuracy    <     330.66085476 Ry
>      estimated scf accuracy    <      68.66198754 Ry
>      estimated scf accuracy    <      70.97094587 Ry
>      estimated scf accuracy    <     119.98701399 Ry
>      estimated scf accuracy    <      95.84188926 Ry
>      estimated scf accuracy    <      98.74837764 Ry
>      estimated scf accuracy    <      76.09120359 Ry
>      estimated scf accuracy    <      90.44655351 Ry
>      estimated scf accuracy    <     108.84186724 Ry
>      estimated scf accuracy    <     101.85678536 Ry
>      estimated scf accuracy    <      90.19205442 Ry
>      estimated scf accuracy    <     127.93229808 Ry
>      estimated scf accuracy    <     205.68374028 Ry
>      estimated scf accuracy    <     209.39668402 Ry
>      estimated scf accuracy    <     203.16399961 Ry
>      estimated scf accuracy    <     323.27418261 Ry
>      estimated scf accuracy    <     210.92987342 Ry
>      estimated scf accuracy    <     197.27414962 Ry
>      estimated scf accuracy    <     206.43134043 Ry
>      estimated scf accuracy    <     207.76595808 Ry
>      estimated scf accuracy    <     277.50406647 Ry
>      estimated scf accuracy    <     187.57967381 Ry
>      estimated scf accuracy    <     193.93947135 Ry
>      estimated scf accuracy    <     265.81863553 Ry
>      estimated scf accuracy    <     202.50262990 Ry
>      estimated scf accuracy    <     188.82991960 Ry
>      estimated scf accuracy    <     156.58365526 Ry
>      estimated scf accuracy    <     169.65397983 Ry
>      estimated scf accuracy    <     194.32824530 Ry
>      estimated scf accuracy    <     173.38182319 Ry
>      estimated scf accuracy    <     177.32600317 Ry
>      estimated scf accuracy    <     193.46206190 Ry
>      estimated scf accuracy    <     186.11196064 Ry
>      estimated scf accuracy    <     316.68243165 Ry
>      estimated scf accuracy    <     138.31079146 Ry
>      estimated scf accuracy    <     240.40273204 Ry
>      estimated scf accuracy    <      89.06972399 Ry
>      estimated scf accuracy    <     693.58948759 Ry
>      estimated scf accuracy    <      90.46373606 Ry
>      estimated scf accuracy    <     177.78043137 Ry
>      estimated scf accuracy    <     133.81633398 Ry
>      estimated scf accuracy    <     121.65876324 Ry
>      estimated scf accuracy    <     170.76008977 Ry
>      estimated scf accuracy    <      89.93213138 Ry
>      estimated scf accuracy    <     125.42383236 Ry
>      estimated scf accuracy    <      64.72489164 Ry
>      estimated scf accuracy    <      74.48939853 Ry
>      estimated scf accuracy    <      59.44750804 Ry
>      estimated scf accuracy    <      77.66340492 Ry
>      estimated scf accuracy    <      65.96963593 Ry
>      estimated scf accuracy    <      61.95377731 Ry
>      estimated scf accuracy    <      62.09495577 Ry
>      estimated scf accuracy    <      59.34725467 Ry
>      estimated scf accuracy    <      54.26487763 Ry
>      estimated scf accuracy    <      52.50806588 Ry
>      estimated scf accuracy    <     144.26244483 Ry
>      estimated scf accuracy    <      83.36553200 Ry
>      estimated scf accuracy    <      81.27930318 Ry
>      estimated scf accuracy    <      38.18681770 Ry
>      estimated scf accuracy    <      66.72562005 Ry
>      estimated scf accuracy    <      55.78166039 Ry
>      estimated scf accuracy    <      45.04142861 Ry
>      estimated scf accuracy    <      51.94485912 Ry
>      estimated scf accuracy    <      64.02432962 Ry
>      estimated scf accuracy    <      43.25281970 Ry
>      estimated scf accuracy    <      39.85085676 Ry
>      estimated scf accuracy    <      42.28949189 Ry
>      estimated scf accuracy    <      42.15500035 Ry
>      estimated scf accuracy    <      44.92595792 Ry
>      estimated scf accuracy    <      42.92217973 Ry
>      estimated scf accuracy    <      41.14660420 Ry
>      estimated scf accuracy    <      33.76111497 Ry
>      estimated scf accuracy    <      36.30922773 Ry
>      estimated scf accuracy    <      42.41627852 Ry
>      estimated scf accuracy    <      26.53607050 Ry
>      estimated scf accuracy    <      23.35713507 Ry
>      estimated scf accuracy    <      35.35381963 Ry
>      estimated scf accuracy    <      33.73697366 Ry
>      estimated scf accuracy    <      41.47668706 Ry
>      estimated scf accuracy    <      54.47747030 Ry
>      estimated scf accuracy    <      52.44717536 Ry
>      estimated scf accuracy    <      35.62514139 Ry
>      estimated scf accuracy    <      30.18801732 Ry
>      estimated scf accuracy    <      32.66593600 Ry
>      estimated scf accuracy    <      48.77726292 Ry
>      estimated scf accuracy    <      51.93212119 Ry
>      estimated scf accuracy    <     163.66637289 Ry
>      estimated scf accuracy    <      35.46492437 Ry
>      estimated scf accuracy    <      36.91235711 Ry
>      estimated scf accuracy    <      38.94047744 Ry
>      estimated scf accuracy    <      35.87253320 Ry
>      estimated scf accuracy    <      35.03091053 Ry
>      estimated scf accuracy    <      25.26778696 Ry
>      estimated scf accuracy    <      26.32872555 Ry
>      estimated scf accuracy    <      26.83106638 Ry
>      estimated scf accuracy    <      40.88975859 Ry
>      estimated scf accuracy    <      44.57784533 Ry
>      estimated scf accuracy    <      47.15018225 Ry
>      estimated scf accuracy    <      38.96398342 Ry
>      estimated scf accuracy    <      39.31740741 Ry
>      estimated scf accuracy    <      38.38797556 Ry
>      estimated scf accuracy    <      48.67597409 Ry
>      estimated scf accuracy    <      40.22574788 Ry
>      estimated scf accuracy    <      41.27480928 Ry
>      estimated scf accuracy    <      49.23192535 Ry
>      estimated scf accuracy    <      47.84597561 Ry
>      estimated scf accuracy    <      50.76061519 Ry
>      estimated scf accuracy    <      48.22713049 Ry
>      estimated scf accuracy    <      49.51510448 Ry
>      estimated scf accuracy    <      39.54220671 Ry
>      estimated scf accuracy    <      40.83755008 Ry
>      estimated scf accuracy    <      40.37505755 Ry
>      estimated scf accuracy    <      39.63281021 Ry
>      estimated scf accuracy    <      44.11275267 Ry
>      estimated scf accuracy    <      52.09821042 Ry
>      estimated scf accuracy    <      68.71110162 Ry
>      estimated scf accuracy    <      54.38442521 Ry
>      estimated scf accuracy    <      50.11940271 Ry
>      estimated scf accuracy    <      46.26788351 Ry
>      estimated scf accuracy    <      46.14842958 Ry
>      estimated scf accuracy    <      44.01420084 Ry
>      estimated scf accuracy    <      45.91155379 Ry
>      estimated scf accuracy    <      46.20494204 Ry
>      estimated scf accuracy    <      55.97105352 Ry
>      estimated scf accuracy    <      59.91949084 Ry
>      estimated scf accuracy    <      58.58563074 Ry
>      estimated scf accuracy    <      60.50005556 Ry
>      estimated scf accuracy    <      61.73903894 Ry
>      estimated scf accuracy    <      74.50035427 Ry
>      estimated scf accuracy    <      75.30131742 Ry
>      estimated scf accuracy    <      88.31241276 Ry
>      estimated scf accuracy    <      62.02567356 Ry
>      estimated scf accuracy    <      62.29877576 Ry
>      estimated scf accuracy    <     101.38594311 Ry
>      estimated scf accuracy    <      25.21637422 Ry
>      estimated scf accuracy    <      56.88614577 Ry
>      estimated scf accuracy    <      40.62806908 Ry
>      estimated scf accuracy    <      47.16894486 Ry
>      estimated scf accuracy    <      51.96249441 Ry
>      estimated scf accuracy    <      51.66802193 Ry
>      estimated scf accuracy    <      44.13808214 Ry
>      estimated scf accuracy    <      47.39722740 Ry
>      estimated scf accuracy    <      72.96574362 Ry
>      estimated scf accuracy    <      48.40675130 Ry
>      estimated scf accuracy    <      54.71766978 Ry
>      estimated scf accuracy    <      53.72919392 Ry
>      estimated scf accuracy    <      63.08143555 Ry
>      estimated scf accuracy    <      50.11679835 Ry
>      estimated scf accuracy    <      57.04256489 Ry
>      estimated scf accuracy    <      59.26364623 Ry
>      estimated scf accuracy    <      52.88279459 Ry
>      estimated scf accuracy    <      50.56077057 Ry
>      estimated scf accuracy    <      53.04271766 Ry
>      estimated scf accuracy    <      57.93697584 Ry
>      estimated scf accuracy    <      53.28009604 Ry
>      estimated scf accuracy    <      57.14319995 Ry
>      estimated scf accuracy    <      53.14879718 Ry
>      estimated scf accuracy    <      47.46072642 Ry
>      estimated scf accuracy    <      43.22452098 Ry
>      estimated scf accuracy    <      57.84839774 Ry
>      estimated scf accuracy    <      46.03708356 Ry
>      estimated scf accuracy    <      62.30129052 Ry
>      estimated scf accuracy    <      42.13022544 Ry
>      estimated scf accuracy    <      25.23950870 Ry
>      estimated scf accuracy    <      36.28371876 Ry
>      estimated scf accuracy    <      16.35791300 Ry
>      estimated scf accuracy    <      36.87360515 Ry
>      estimated scf accuracy    <      22.34824993 Ry
>      estimated scf accuracy    <      27.32562387 Ry
>      estimated scf accuracy    <      23.76797162 Ry
>      estimated scf accuracy    <      24.31005393 Ry
>      estimated scf accuracy    <      26.04712575 Ry
>      estimated scf accuracy    <      32.70910422 Ry
>      estimated scf accuracy    <      31.93157313 Ry
>      estimated scf accuracy    <      31.13942944 Ry
>      estimated scf accuracy    <      30.58151335 Ry
>      estimated scf accuracy    <      32.77568125 Ry
>      estimated scf accuracy    <      33.36438010 Ry
>      estimated scf accuracy    <      32.32858681 Ry
>      estimated scf accuracy    <      34.26193546 Ry
>      estimated scf accuracy    <      32.62561133 Ry
>      estimated scf accuracy    <      33.62838721 Ry
>      estimated scf accuracy    <      34.42759227 Ry
>      estimated scf accuracy    <      34.68381169 Ry
>      estimated scf accuracy    <      34.73751924 Ry
>      estimated scf accuracy    <      35.96189663 Ry
>      estimated scf accuracy    <      38.17313114 Ry
>      estimated scf accuracy    <      37.69239006 Ry
>      estimated scf accuracy    <      37.27675951 Ry
>      estimated scf accuracy    <      36.88396409 Ry
>      estimated scf accuracy    <      45.39867197 Ry
>      estimated scf accuracy    <      26.04909492 Ry
>      estimated scf accuracy    <      26.25058539 Ry
>      estimated scf accuracy    <      33.71788986 Ry
>      estimated scf accuracy    <      43.58627885 Ry
>      estimated scf accuracy    <      43.71228727 Ry
>      estimated scf accuracy    <      41.15296017 Ry
>      estimated scf accuracy    <      38.51022963 Ry
>      estimated scf accuracy    <      63.61687093 Ry
>      estimated scf accuracy    <      43.69307980 Ry
>      estimated scf accuracy    <      34.29548530 Ry
>      estimated scf accuracy    <      27.28508249 Ry
>      estimated scf accuracy    <      29.62311313 Ry
>      estimated scf accuracy    <      37.19164499 Ry
>      estimated scf accuracy    <      20.56775996 Ry
>      estimated scf accuracy    <      37.69423735 Ry
>      estimated scf accuracy    <      29.17849852 Ry
>      estimated scf accuracy    <      26.00473761 Ry
>      estimated scf accuracy    <      23.76594024 Ry
>      estimated scf accuracy    <      23.21848456 Ry
>      estimated scf accuracy    <      20.90385612 Ry
>      estimated scf accuracy    <      23.09306648 Ry
>      estimated scf accuracy    <      25.13522218 Ry
>      estimated scf accuracy    <      35.23715114 Ry
>      estimated scf accuracy    <      33.51404480 Ry
>      estimated scf accuracy    <      28.44817888 Ry
>      estimated scf accuracy    <      16.64453883 Ry
>      estimated scf accuracy    <      17.83603926 Ry
>      estimated scf accuracy    <      18.55217446 Ry
>      estimated scf accuracy    <      17.31054515 Ry
>      estimated scf accuracy    <      15.58446941 Ry
>      estimated scf accuracy    <      17.80117154 Ry
>      estimated scf accuracy    <      18.43561964 Ry
>      estimated scf accuracy    <      21.45712220 Ry
>      estimated scf accuracy    <      30.53796618 Ry
>      estimated scf accuracy    <      30.95462938 Ry
>      estimated scf accuracy    <      48.66577062 Ry
>      estimated scf accuracy    <      60.77269708 Ry
>      estimated scf accuracy    <      59.70567432 Ry
>      estimated scf accuracy    <      51.21144637 Ry
>      estimated scf accuracy    <      31.09226226 Ry
>      estimated scf accuracy    <      30.71113015 Ry
>      estimated scf accuracy    <      29.72910118 Ry
>      estimated scf accuracy    <      40.08148940 Ry
>      estimated scf accuracy    <      26.79220289 Ry
>      estimated scf accuracy    <      30.71049886 Ry
>
> =============================================
>
> this is my input:
> -----------------------
> &CONTROL
>                        title = 'Er2O3'
>                  calculation = 'scf'
>                 restart_mode = 'from_scratch'
>                       outdir = './Er2O3',
>                   pseudo_dir = './'
>                       prefix = 'Er2O3'
>                      disk_io = 'default'
>                    verbosity = 'default'
>                    etot_conv_thr=5.0D-5
>                    forc_conv_thr=1.0D-3
>                    nstep=1000
>                    wf_collect=.true.
> /
>  &SYSTEM
>                        ibrav = 0
>                        nat = 40
>                        ntyp = 2
>                        ecutwfc = 135
>                        ecutrho = 578
> !                       starting_magnetization(1)=0.0
> !                       starting_magnetization(2)=0.2
> !                       starting_magnetization(3)=-0.2
> !                      tot_magnetization=0.0
> !                       nspin=2
>                        occupations='smearing'
>                        degauss=0.0005
>                        smearing='gaussian'
> !                       occupations='fixed'
>                        nbnd=340
>                       lda_plus_u=.true.
>                        hubbard_u(2)=6.0
> !                       hubbard_u(3)=1D-40
> !                       hubbard_alpha(2)=-0.08
> !                       hubbard_alpha(3)=-0.08
>
> /
>  &ELECTRONS
>             electron_maxstep = 10000
>                     conv_thr = 1.0D-5
>                  mixing_mode = 'plain'
>                  mixing_beta = 0.0005
>                  mixing_ndim = 25
>              diagonalization = 'davidson'
> !             diago_thr_init=1.0D-11
> !             diago_david_ndim=10
> !              startingwfc='file'
> !              startingpot='file'
> /
>  &IONS
>             ion_dynamics = 'bfgs'
> /
>  &CELL
>             cell_dynamics = 'bfgs'
> /
> ATOMIC_SPECIES
>    O   15.999   O.revpbe-nl-rrkjus_psl.1.0.0.UPF
>    Er   167.259 Er.revpbe-spdfn-rrkjus_psl.1.0.0.UPF
> ATOMIC_POSITIONS crystal
> O        0.010082090   0.471347571   0.739965385
> O        0.231384068   0.270115004   0.760035636
> O        0.268617329   0.028651819   0.038732695
> O        0.229887093   0.461268860   0.489921172
> O        0.461265747   0.489918759   0.229885162
> O        0.739964097   0.010081013   0.471348511
> O        0.270115257   0.760034878   0.231382923
> O        0.038732435   0.268618497   0.028654858
> O        0.471350430   0.739967950   0.010082195
> O        0.760033246   0.231382865   0.270114909
> O        0.028652110   0.038733351   0.268619479
> O        0.489919813   0.229882339   0.461267702
> O        0.989917910   0.528652429   0.260034615
> O        0.768615932   0.729884996   0.239964364
> O        0.731382671   0.971348181   0.961267305
> O        0.770112907   0.538731140   0.510078828
> O        0.510080187   0.770117661   0.538732298
> O        0.971347890   0.961266649   0.731380521
> O        0.239966754   0.768617135   0.729885091
> O        0.528649570   0.260032050   0.989917805
> O        0.961267565   0.731381503   0.971345142
> O        0.729884743   0.239965122   0.768617077
> O        0.260035903   0.989918987   0.528651489
> O        0.538734253   0.510081241   0.770114838
> Er       0.249999819   0.025660858   0.775664192
> Er       0.724340363   0.750001510   0.474337741
> Er       0.474340661   0.724343127   0.750003924
> Er       0.775659297   0.249997699   0.025661937
> Er       0.025657310   0.775660989   0.249994851
> Er       0.750002901   0.474339735   0.724338874
> Er       0.750000181   0.974339142   0.224335808
> Er       0.275659637   0.249998490   0.525662259
> Er       0.525659339   0.275656873   0.249996076
> Er       0.224340703   0.750002301   0.974338063
> Er       0.974342690   0.224339011   0.750005149
> Er       0.249997099   0.525660265   0.275661126
> Er       0.500000000   0.500000000   0.000000000
> Er       0.500000000  -0.000000000   0.500000000
> Er      -0.000000000   0.500000000   0.500000000
> Er       0.000000000   0.000000000   0.000000000
> CELL_PARAMETERS angstrom
> 7.429173569  -4.289249673  -3.032904624
>   -0.000034471   8.578457674  -3.032930129
>    0.000046924   0.000009055   9.098816015
> K_POINTS automatic
> 2 2 2 0 0 0
> ============================
>
> Any help or comment is appreciated.
>
>
>
>
> _______________________________________________
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