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 > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091221/09f320fa/attachment-0001.htm
