[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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