[Pw_forum] Graphene on BN : unable to reach convergence
mohamed sabri majdoub
majdoub at gmail.com
Mon Dec 21 20:00:44 CET 2009
Dear Jess,
Thank you for your response.
Could you elaborate please more by my ecut/ecutwfc are not correct because I
am using norm conserving pseudos.
I am a beginner with pwscf. How would I know which values of ecutwfc I
should use?
In case I would change pseudo type what I should do?
Thank you again for your help.
On Mon, Dec 21, 2009 at 11:32 AM, Jess Kondor <kondor.jess at gmail.com> wrote:
> Hi,
>
> you use norm-conserving pseudos, therefore your ecut/ecutwfc are not
> correct. (ecut is very low, ecutrho should not be set by hand).
>
>
>
> On Mon, Dec 21, 2009 at 12:00 PM, mohamed sabri majdoub
> <majdoub at gmail.com> wrote:
> > Dear Pwscf user,
> >
> > I am trying to achieve relaxation of 1 layer of graphene on bilayer BN. I
> am
> > using 40 processors.
> > However, I am not able to reach convergence. I tried to increase ecutwfc
> > from 25 to 30, ecutrho from 250 to 300. Also, I tried using 'cg' mode
> > instead of 'david' algorithm, mixing_mode = 'local-TF', and reducing
> > conv_thr from default to 1.D-5 and 1.D-4. But, convergence is not
> achieved.
> > Either it stays running for ever, or stop after a while.
> > Could you pleas help with this calculation. Your suggestions and help are
> > highly appreciated. Thank you inadvance.
> >
> > Here is a sample of the output file:
> >
> ---------------------------------------------------------------------------------------------------------------------------------------------------------------------
> > .............................................
> >
> > the Fermi energy is 0.6876 ev
> >
> > ! total energy = -869.39400388 Ry
> > Harris-Foulkes estimate = -869.39395818 Ry
> > estimated scf accuracy < 0.00000005 Ry
> >
> > The total energy is the sum of the following terms:
> >
> > one-electron contribution =-11231.22009619 Ry
> > hartree contribution = 5691.19012576 Ry
> > xc contribution = -255.73750085 Ry
> > ewald contribution = 4926.37346740 Ry
> > smearing contrib. (-TS) = 0.00000000 Ry
> >
> > convergence has been achieved in 9 iterations
> >
> > Forces acting on atoms (Ry/au):
> >
> > atom 1 type 1 force = 0.00011088 -0.00065304
> -0.00103877
> > atom 2 type 1 force = -0.00022395 0.00081219
> -0.00104134
> > atom 3 type 1 force = 0.00021000 -0.00084527
> -0.00105019
> > atom 4 type 1 force = 0.00119892 -0.00035183
> -0.00104665
> > atom 5 type 1 force = -0.00184192 -0.00038828
> -0.00113477
> > atom 6 type 1 force = -0.00038293 -0.00112440
> -0.00114180
> > atom 7 type 1 force = 0.00005921 0.00071395
> -0.00114073
> > atom 8 type 1 force = 0.00049597 0.00059147
> -0.00104299
> > atom 9 type 1 force = -0.00034360 -0.00081840
> -0.00105115
> > atom 10 type 1 force = -0.00003603 0.00063828
> -0.00104436
> > atom 11 type 1 force = 0.00103004 0.00039896
> -0.00105379
> > atom 12 type 1 force = -0.00011365 0.00086060
> -0.00104572
> > atom 13 type 1 force = 0.00155737 0.00035585
> -0.00105257
> > atom 14 type 1 force = 0.00129408 -0.00035678
> -0.00105119
> > atom 15 type 1 force = 0.00020134 -0.00058471
> -0.00104354
> > atom 16 type 1 force = 0.00008227 -0.00073252
> -0.00115227
> > atom 17 type 1 force = 0.00010912 0.00073818
> -0.00114516
> > atom 18 type 1 force = -0.00033300 -0.00104104
> -0.00114566
> > atom 19 type 1 force = -0.00180151 -0.00037723
> -0.00113755
> > atom 20 type 1 force = -0.00027782 0.00100537
> -0.00114916
> > atom 21 type 1 force = -0.00021158 -0.00071913
> -0.00115459
> > atom 22 type 1 force = -0.00061506 0.00109819
> -0.00115210
> > atom 23 type 1 force = -0.00172302 0.00037700
> -0.00113522
> > atom 24 type 1 force = -0.00201534 0.00037864
> -0.00113601
> > atom 25 type 2 force = 0.00266334 -0.00082256
> 0.00141953
> > atom 26 type 2 force = 0.00354500 -0.00004336
> 0.00141302
> > atom 27 type 2 force = 0.00354161 0.00041848
> 0.00141361
> > atom 28 type 2 force = 0.00174673 0.00085406
> 0.00141868
> > atom 29 type 2 force = 0.00263899 0.00014396
> 0.00141397
> > atom 30 type 2 force = 0.00266108 -0.00034465
> 0.00141502
> > atom 31 type 2 force = -0.00319859 0.00037610
> 0.00045810
> > atom 32 type 2 force = -0.00317599 -0.00016845
> 0.00045961
> > atom 33 type 2 force = -0.00228049 -0.00087344
> 0.00045818
> > atom 34 type 2 force = 0.00326060 -0.00013378
> 0.00141700
> > atom 35 type 2 force = 0.00238518 -0.00083037
> 0.00141978
> > atom 36 type 2 force = -0.00362994 0.00044169
> 0.00045646
> > atom 37 type 2 force = 0.00328935 0.00035247
> 0.00141514
> > atom 38 type 2 force = -0.00176990 0.00085166
> 0.00045815
> > atom 39 type 2 force = -0.00267409 0.00014749
> 0.00045626
> > atom 40 type 2 force = -0.00269243 -0.00040253
> 0.00045489
> > atom 41 type 2 force = -0.00362727 -0.00006198
> 0.00045778
> > atom 42 type 2 force = -0.00327950 0.00084940
> 0.00045779
> > atom 43 type 2 force = -0.00414992 0.00005688
> 0.00045823
> > atom 44 type 2 force = -0.00417525 -0.00044357
> 0.00045652
> > atom 45 type 2 force = 0.00420469 -0.00041238
> 0.00141471
> > atom 46 type 2 force = -0.00275647 -0.00085117
> 0.00045939
> > atom 47 type 2 force = 0.00331631 0.00084650
> 0.00141767
> > atom 48 type 2 force = 0.00417437 0.00005078
> 0.00141584
> > atom 49 type 3 force = -0.00088022 -0.00023100
> 0.00063786
> > atom 50 type 3 force = -0.00019195 0.00024496
> 0.00062889
> > atom 51 type 3 force = 0.00033221 0.00013013
> 0.00063784
> > atom 52 type 3 force = -0.00008497 0.00055599
> -0.00031675
> > atom 53 type 3 force = 0.00050558 0.00049650
> -0.00032468
> > atom 54 type 3 force = 0.00146339 -0.00045612
> -0.00031558
> > atom 55 type 3 force = 0.00004674 -0.00051090
> -0.00031838
> > atom 56 type 3 force = 0.00067836 -0.00045754
> -0.00031539
> > atom 57 type 3 force = 0.00163709 0.00041107
> -0.00031095
> > atom 58 type 3 force = 0.00175006 -0.00045164
> -0.00031617
> > atom 59 type 3 force = 0.00086604 0.00056530
> -0.00032391
> > atom 60 type 3 force = 0.00021240 0.00059253
> -0.00031733
> > atom 61 type 3 force = 0.00150146 0.00042748
> -0.00030823
> > atom 62 type 3 force = 0.00057028 -0.00053586
> -0.00031293
> > atom 63 type 3 force = -0.00012902 -0.00056852
> -0.00031301
> > atom 64 type 3 force = 0.00041895 -0.00015221
> 0.00063305
> > atom 65 type 3 force = -0.00012048 -0.00020963
> 0.00063052
> > atom 66 type 3 force = -0.00080908 0.00018092
> 0.00063740
> > atom 67 type 3 force = -0.00014421 -0.00009401
> 0.00062955
> > atom 68 type 3 force = -0.00066194 -0.00016966
> 0.00062806
> > atom 69 type 3 force = -0.00136062 0.00021334
> 0.00063441
> > atom 70 type 3 force = -0.00129838 -0.00022836
> 0.00063582
> > atom 71 type 3 force = -0.00061758 0.00016207
> 0.00062794
> > atom 72 type 3 force = -0.00013128 0.00010786
> 0.00063396
> >
> > Total force = 0.019204 Total SCF correction = 0.003942
> > SCF correction compared to forces is too large, reduce conv_thr
> >
> > number of scf cycles = 14
> > number of bfgs steps = 10
> >
> > energy old = -869.3937346680 Ry
> > energy new = -869.3940038837 Ry
> >
> > CASE: energy _new < energy _old
> >
> > new trust radius = 0.0460818304 bohr
> > new conv_thr = 0.0000002692 Ry
> >
> >
> > ATOMIC_POSITIONS (angstrom)
> > B 0.710238954 8.607144248 11.274646121
> > B 0.710189658 11.065254747 11.274653416
> > B 2.840139961 7.377767735 11.274662357
> > B 0.710003498 6.148338558 11.274660830
> > B 6.389874581 6.148447299 7.975298562
> > B 6.389694310 8.607201677 7.975281894
> > B 6.389730015 11.065514141 7.975299602
> > B 2.840191056 9.835876709 11.274657002
> > B 7.099545998 7.377769839 11.274689692
> > B 7.099599100 9.835868309 11.274678490
> > B 7.099362158 12.294682727 11.274692097
> > B 4.969987784 11.065251631 11.274659162
> > B 2.839951415 12.294679179 11.274672405
> > B 4.969811953 6.148349478 11.274658687
> > B 4.970048734 8.607141050 11.274647348
> > B 4.259776451 7.377516545 7.975309501
> > B 2.129891520 11.065515297 7.975282179
> > B 2.129842847 8.607205772 7.975262478
> > B 2.130025127 6.148453706 7.975275500
> > B 4.259735938 9.835817945 7.975300165
> > B 0.000285812 7.377523468 7.975298224
> > B 0.000244054 9.835819979 7.975293909
> > B 4.259922871 12.294590418 7.975303472
> > B 0.000423122 12.294596884 7.975294114
> > C 2.129634203 6.148890372 14.670766572
> > C 2.129256615 8.606951473 14.670776369
> > C 2.129926206 11.064961183 14.670777896
> > C 0.000207950 12.294075989 14.670756205
> > C -0.000148110 9.835992828 14.670765477
> > C 0.000493248 7.377989412 14.670762573
> > C 0.710340292 11.064953696 14.672139091
> > C 0.710994208 8.606967109 14.672133164
> > C 0.710632246 6.148877778 14.672127260
> > C 6.389121270 8.606962975 14.670760178
> > C 6.389493703 6.148878001 14.670752431
> > C 4.970228330 11.064955212 14.672130196
> > C 6.389782767 11.064958283 14.670765658
> > C 7.099924988 12.294066685 14.672121322
> > C 7.100274852 9.835992897 14.672124845
> > C 7.099632661 7.377986551 14.672124547
> > C 4.970896506 8.606948139 14.672124019
> > C 2.840688593 12.294053703 14.672126654
> > C 2.841064052 9.835998132 14.672130891
> > C 2.840395045 7.377985542 14.672134207
> > C 4.259743827 7.377985914 14.670761100
> > C 4.970520412 6.148887268 14.672120730
> > C 4.259452927 12.294061978 14.670750182
> > C 4.259074950 9.836003379 14.670756904
> > N 0.000343961 12.294490660 11.274489476
> > N 0.000060685 9.835744446 11.274473641
> > N 0.000031953 7.378176055 11.274499102
> > N 2.840479804 7.378131693 7.968594027
> > N 2.840459610 9.835679843 7.968670941
> > N 2.840178358 12.294324967 7.968663142
> > N 4.970396710 11.064897346 7.968622809
> > N 4.970391015 8.607371192 7.968652183
> > N 4.970115668 6.148687554 7.968667860
> > N 7.099707812 12.294333396 7.968672304
> > N 7.099982646 9.835676642 7.968676968
> > N 7.099995825 7.378144315 7.968604107
> > N 0.710270006 6.148679123 7.968653703
> > N 0.710539826 8.607361686 7.968641382
> > N 0.710541147 11.064889755 7.968612889
> > N 6.389440690 11.064847790 11.274567333
> > N 6.389486158 8.607276250 11.274503293
> > N 6.389761122 6.148516618 11.274566266
> > N 2.129515407 11.064847507 11.274562347
> > N 2.129541822 8.607279997 11.274491068
> > N 2.129822637 6.148522233 11.274556890
> > N 4.259798907 12.294488325 11.274468720
> > N 4.259518456 9.835749258 11.274454242
> > N 4.259471118 7.378171507 11.274469629
> >
> >
> >
> > Writing output data file GphBN.save
> > Check: negative starting charge= -0.070546
> > NEW-OLD atomic charge density approx. for the potential
> > Check: negative starting charge= -0.070364
> >
> > negative rho (up, down): 0.748E-03 0.000E+00
> >
> > total cpu time spent up to now is 57670.72 secs
> >
> > per-process dynamical memory: 103.8 Mb
> >
> > Self-consistent Calculation
> >
> > iteration # 1 ecut= 25.00 Ry beta=0.05
> > Davidson diagonalization with overlap
> > ethr = 1.00E-06, avg # of iterations = 3.3
> >
> > negative rho (up, down): 0.649E-03 0.000E+00
> >
> > total cpu time spent up to now is 58356.91 secs
> >
> > total energy = -869.39427487 Ry
> > Harris-Foulkes estimate = -869.39428822 Ry
> > estimated scf accuracy < 0.00034068 Ry
> >
> > iteration # 2 ecut= 25.00 Ry beta=0.05
> > Davidson diagonalization with overlap
> > ethr = 1.18E-07, avg # of iterations = 1.1
> >
> > negative rho (up, down): 0.827E-03 0.000E+00
> >
> > total cpu time spent up to now is 58701.26 secs
> >
> > total energy = -869.39419485 Ry
> > Harris-Foulkes estimate = -869.39427958 Ry
> > estimated scf accuracy < 0.00027476 Ry
> >
> > iteration # 3 ecut= 25.00 Ry beta=0.05
> > Davidson diagonalization with overlap
> > ethr = 9.54E-08, avg # of iterations = 2.0
> >
> > negative rho (up, down): 0.717E-03 0.000E+00
> >
> > total cpu time spent up to now is 59124.23 secs
> >
> > total energy = -869.39423763 Ry
> > Harris-Foulkes estimate = -869.39423514 Ry
> > estimated scf accuracy < 0.00005408 Ry
> >
> > iteration # 4 ecut= 25.00 Ry beta=0.05
> > Davidson diagonalization with overlap
> > ethr = 1.88E-08, avg # of iterations = 1.0
> >
> > negative rho (up, down): 0.170E-02 0.000E+00
> >
> > total cpu time spent up to now is 59452.62 secs
> >
> > total energy = -869.39423735 Ry
> > Harris-Foulkes estimate = -869.39423817 Ry
> > estimated scf accuracy < 0.00004506 Ry
> >
> > iteration # 5 ecut= 25.00 Ry beta=0.05
> > Davidson diagonalization with overlap
> > ethr = 1.56E-08, avg # of iterations = 2.0
> >
> > negative rho (up, down): 0.153E-02 0.000E+00
> >
> > total cpu time spent up to now is 59842.36 secs
> >
> > total energy = -869.39424453 Ry
> > Harris-Foulkes estimate = -869.39424150 Ry
> > estimated scf accuracy < 0.00000187 Ry
> >
> > iteration # 6 ecut= 25.00 Ry beta=0.05
> > Davidson diagonalization with overlap
> > ethr = 6.50E-10, avg # of iterations = 3.0
> >
> > negative rho (up, down): 0.139E-02 0.000E+00
> >
> > total cpu time spent up to now is 60284.73 secs
> >
> > total energy = -869.39424753 Ry
> > Harris-Foulkes estimate = -869.39424469 Ry
> > estimated scf accuracy < 0.00000170 Ry
> >
> > iteration # 7 ecut= 25.00 Ry beta=0.05
> > Davidson diagonalization with overlap
> > ethr = 5.90E-10, avg # of iterations = 1.0
> >
> > negative rho (up, down): 0.135E-02 0.000E+00
> >
> > total cpu time spent up to now is 60613.51 secs
> >
> > total energy = -869.39425010 Ry
> > Harris-Foulkes estimate = -869.39424756 Ry
> > estimated scf accuracy < 0.00000101 Ry
> >
> > iteration # 8 ecut= 25.00 Ry beta=0.05
> > Davidson diagonalization with overlap
> > ethr = 3.50E-10, avg # of iterations = 2.0
> >
> > total cpu time spent up to now is 61035.01 secs
> >
> > End of self-consistent calculation
> >
> > k = 0.0059 0.0068 0.0000 ( 20180 PWs) bands (ev):
> >
> > -20.3140 -20.1796 -19.2251 -19.1767 -19.0882 -18.9982 -18.8876
> -18.8671
> > ..........................
> >
> >
> >
> > Here the input file:
> >
> -----------------------------------------------------------------------------------------------------------------------------------------------------------------------
> > &control
> > title = 'GphBNcapa'
> > calculation = 'relax'
> > outdir = '/pwscf/pwscftemp/GphBN'
> > prefix = 'GphBN'
> > pseudo_dir = '/input/Gph-BN/pseudopot-C-B-N'
> > tprnfor = .t.
> > restart_mode = 'from_scratch'
> >
> > /
> > &system
> > ibrav = 0,
> > celldm(1) = 1.8897261
> > nat = 72,
> > ntyp = 3,
> > ecutwfc = 30.0
> > ecutrho = 300.0
> > occupations = 'smearing'
> > smearing = 'gaussian'
> > degauss = 0.003675
> >
> > /
> > &electrons
> > mixing_beta = 0.05
> > diagonalization = 'david'
> > /
> > &ions
> > trust_radius_ini = 0.10
> >
> > /
> > &cell
> >
> > ATOMIC_SPECIES
> > B 10.81100 B.pz-vbc.UPF
> > C 12.01070 C.pz-vbc.UPF
> > N 14.00674 N.pz-vbc.UPF
> > ATOMIC_POSITIONS angstrom
> > B 0.710000 8.607000 11.306000
> > B 0.710000 11.066000 11.306000
> > B 2.840000 7.377000 11.306000
> > B 0.710000 6.148000 11.306000
> > B 6.390000 6.148000 8.000000
> > B 6.390000 8.607000 8.000000
> > B 6.390000 11.066000 8.000000
> > B 2.840000 9.836000 11.306000
> > B 7.100000 7.377000 11.306000
> > B 7.100000 9.836000 11.306000
> > B 7.100000 12.295000 11.306000
> > B 4.970000 11.066000 11.306000
> > B 2.840000 12.295000 11.306000
> > B 4.970000 6.148000 11.306000
> > B 4.970000 8.607000 11.306000
> > B 4.260000 7.377000 8.000000
> > B 2.130000 11.066000 8.000000
> > B 2.130000 8.607000 8.000000
> > B 2.130000 6.148000 8.000000
> > B 4.260000 9.836000 8.000000
> > B 0.000000 7.377000 8.000000
> > B 0.000000 9.836000 8.000000
> > B 4.260000 12.295000 8.000000
> > B 0.000000 12.295000 8.000000
> > C 2.130000 6.148000 14.612000
> > C 2.130000 8.607000 14.612000
> > C 2.130000 11.066000 14.612000
> > C 0.000000 12.295000 14.612000
> > C 0.000000 9.836000 14.612000
> > C 0.000000 7.377000 14.612000
> > C 0.710000 11.066000 14.612000
> > C 0.710000 8.607000 14.612000
> > C 0.710000 6.148000 14.612000
> > C 6.390000 8.607000 14.612000
> > C 6.390000 6.148000 14.612000
> > C 4.970000 11.066000 14.612000
> > C 6.390000 11.066000 14.612000
> > C 7.100000 12.295000 14.612000
> > C 7.100000 9.836000 14.612000
> > C 7.100000 7.377000 14.612000
> > C 4.970000 8.607000 14.612000
> > C 2.840000 12.295000 14.612000
> > C 2.840000 9.836000 14.612000
> > C 2.840000 7.377000 14.612000
> > C 4.260000 7.377000 14.612000
> > C 4.970000 6.148000 14.612000
> > C 4.260000 12.295000 14.612000
> > C 4.260000 9.836000 14.612000
> > N 0.000000 12.295000 11.306000
> > N 0.000000 9.836000 11.306000
> > N 0.000000 7.377000 11.306000
> > N 2.840000 7.377000 8.000000
> > N 2.840000 9.836000 8.000000
> > N 2.840000 12.295000 8.000000
> > N 4.970000 11.066000 8.000000
> > N 4.970000 8.607000 8.000000
> > N 4.970000 6.148000 8.000000
> > N 7.100000 12.295000 8.000000
> > N 7.100000 9.836000 8.000000
> > N 7.100000 7.377000 8.000000
> > N 0.710000 6.148000 8.000000
> > N 0.710000 8.607000 8.000000
> > N 0.710000 11.066000 8.000000
> > N 6.390000 11.066000 11.306000
> > N 6.390000 8.607000 11.306000
> > N 6.390000 6.148000 11.306000
> > N 2.130000 11.066000 11.306000
> > N 2.130000 8.607000 11.306000
> > N 2.130000 6.148000 11.306000
> > N 4.260000 12.295000 11.306000
> > N 4.260000 9.836000 11.306000
> > N 4.260000 7.377000 11.306000
> > K_POINTS automatic
> > 10 10 1 1 1 0
> > CELL_PARAMETERS
> > 8.51980 0.00000 0.00000
> > 0.00000 7.37600 0.00000
> > 0.00000 0.00000 22.6120
> >
> > Departement of Mechanical Engineering
> > University of Houston
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
>
>
>
>
> --
> =====================================
> Jess Kondor
>
> NSTI
> =====================================
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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