[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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