[Pw_forum] Graphene on BN : unable to reach convergence

mohamed sabri majdoub majdoub at gmail.com
Mon Dec 21 18:00:25 CET 2009


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
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