[Pw_forum] regarding convergence of system
Amita Sihag
sihag.amita at gmail.com
Sat Oct 8 14:23:24 CEST 2016
Dear all
I am facing the same problem as mentioned above with supercell (2*2*2) of
LaCoO3. It is not converged even after 1000 electronic iterations.I have
changed all he perimeters as mentioned above occupation='fixed' , mixing
beta = 0.2 etc.Its not working.Any kind of help would be appreciated.
&CONTROL
title = 'LaCoO3' ,
prefix = 'LaCoO3'
calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
max_seconds = 1.0d+7 ,
outdir =
'/home/SSM_grp/amitasihag/LaCoO3/supercell/nonmagnetic/out' ,
pseudo_dir = './'
/
&SYSTEM
ibrav = 0,
celldm(1)= 1.89 ,
nat = 80,
ntyp = 3,
nbnd = 400 ,
ecutwfc = 30 ,
ecutrho = 300 ,
occupations = 'fixed'
/
&ELECTRONS
electron_maxstep = 1500 ,
conv_thr = 1.0d-5 ,
mixing_mode = 'plain' ,
mixing_beta = 0.2 ,
diagonalization = 'david' ,
/
&IONS
/
&CELL
/
CELL_PARAMETERS alat
10.7399997711 0.0000000000 0.0000000000
5.2412480519 9.3742687151 0.0000000000
5.2412480519 3.0744074671 8.8557852655
ATOMIC_SPECIES
La 138.91 La.pbe-nsp-van.UPF
Co 58.933 Co.pbe-sp-van.UPF
O 15.999 O.pbe-van_ak.UPF
ATOMIC_POSITIONS alat
La 2.652812105 1.556084500 1.106973092
La 5.273436170 3.093288256 5.534865791
La 5.273436131 6.243218857 1.106973092
La 7.894060196 7.780422614 5.534865791
La 8.022811831 1.556084500 1.106973092
La 10.643435896 3.093288256 5.534865791
La 10.643435857 6.243218857 1.106973092
La 13.264059922 7.780422614 5.534865791
La 7.958435953 4.668253568 3.320919475
La 10.579059979 6.205457302 7.748812107
La 10.579059979 9.355387926 3.320919475
La 13.199684005 10.892591659 7.748812107
La 13.328435839 4.668253568 3.320919475
La 15.949059865 6.205457302 7.748812107
La 15.949059865 9.355387926 3.320919475
La 18.569683890 10.892591659 7.748812107
Co 0.000000000 0.000000000 0.000000000
Co 2.620624026 1.537203734 4.427892633
Co 2.620624026 4.687134358 0.000000000
Co 5.241248052 6.224338091 4.427892633
Co 5.369999886 0.000000000 0.000000000
Co 7.990623911 1.537203734 4.427892633
Co 7.990623911 4.687134358 0.000000000
Co 10.611247937 6.224338091 4.427892633
Co 5.305624211 3.112169000 2.213946184
Co 7.926248315 4.649372779 6.641838949
Co 7.926248237 7.799303357 2.213946184
Co 10.546872341 9.336507137 6.641838949
Co 10.675623776 3.112169000 2.213946184
Co 13.296247880 4.649372779 6.641838949
Co 13.296247802 7.799303357 2.213946184
Co 15.916871906 9.336507137 6.641838949
O 7.414334322 5.595837165 3.320919475
O 10.034958348 7.133040899 7.748812107
O 10.034958348 10.282971523 3.320919475
O 12.655582374 11.820175256 7.748812107
O 12.784333887 5.595837165 3.320919475
O 15.404957913 7.133040899 7.748812107
O 15.404957913 10.282971523 3.320919475
O 18.025581939 11.820175256 7.748812107
O 3.196913420 0.628500623 1.106973092
O 5.817537485 2.165704380 5.534865791
O 5.817537290 5.315634702 1.106973092
O 8.438161355 6.852838458 5.534865791
O 8.566913626 0.628500623 1.106973092
O 11.187537691 2.165704380 5.534865791
O 11.187537496 5.315634702 1.106973092
O 13.808161561 6.852838458 5.534865791
O 7.958435953 4.044882307 4.197199414
O 10.579060135 5.582086132 8.625092311
O 10.579059823 8.732016385 4.197199414
O 13.199684005 10.269220210 8.625092311
O 13.328435839 4.044882307 4.197199414
O 15.949060021 5.582086132 8.625092311
O 15.949059708 8.732016385 4.197199414
O 18.569683890 10.269220210 8.625092311
O 2.652812135 2.179455779 0.230693202
O 5.273436014 3.716659426 4.658585587
O 5.273436317 6.866590416 0.230693202
O 7.894060196 8.403794063 4.658585587
O 8.022811860 2.179455779 0.230693202
O 10.643435740 3.716659426 4.658585587
O 10.643436042 6.866590416 0.230693202
O 13.264059922 8.403794063 4.658585587
O 8.502537428 4.364040954 2.444639535
O 11.123161298 5.901244596 6.872531904
O 11.123161454 9.051175311 2.444639535
O 13.743785324 10.588378953 6.872531904
O 13.872537634 4.364040954 2.444639535
O 16.493161503 5.901244596 6.872531904
O 16.493161660 9.051175311 2.444639535
O 19.113785529 10.588378953 6.872531904
O 2.108710530 1.860297068 1.983253098
O 4.729334712 3.397500893 6.411145995
O 4.729334595 6.547431495 1.983253098
O 7.349958777 8.084635320 6.411145995
O 7.478710676 1.860297068 1.983253098
O 10.099334858 3.397500893 6.411145995
O 10.099334741 6.547431495 1.983253098
O 12.719958923 8.084635320 6.411145995
K_POINTS automatic
2 2 2 0 0 0
On Thu, Oct 6, 2016 at 1:28 PM, Amita Sihag <sihag.amita at gmail.com> wrote:
> Dear sir
> It has worked.I really appreciate your help.
>
> Thank you
> Amita
> Department of chemistry
> Indian Institute of Technology Gandhinagar
> Gujrat,India
>
> On Tue, Oct 4, 2016 at 3:45 PM, Amita Sihag <sihag.amita at gmail.com> wrote:
>
>> Dear all
>> I am trying to converge a supercell(2*2*1) of LaCoO3. The system is not
>> converged even after 500 iterations and 6 days. It is not achieving
>> convergence after so long.Please suggest the necessary. It will be a great
>> help.I am posting the input file of system
>>
>> &CONTROL
>> title = 'LaCoO3' ,
>> prefix = 'LaCoO3'
>> calculation = 'vc-relax' ,
>> max_seconds = 1.0d+7 ,
>> restart_mode = 'from_scratch'
>> outdir = '/home/SSM_grp/amitasihag/LaCoO3/221/nonmagnetic/out'
>> ,
>> pseudo_dir = './' ,
>> /
>> &SYSTEM
>> ibrav = 0,
>> celldm(1)= 1.89 ,
>> nat = 40,
>> ntyp = 3,
>> ecutwfc = 30 ,
>> ecutrho = 300 ,
>> occupations = 'smearing' ,
>> smearing = 'gaussian' ,
>> degauss = 0.020
>> /
>> &ELECTRONS
>> electron_maxstep = 1500 ,
>> conv_thr = 1.0d-4 ,
>> mixing_mode = 'plain' ,
>> mixing_beta = 0.7 ,
>> diagonalization = 'david' ,
>>
>> /
>> &IONS
>> /
>> &CELL
>> /
>> CELL_PARAMETERS alat
>> 11.145365372 -0.712543576 -0.511263360
>> 4.817125474 10.076876074 -0.512591875
>> 2.406770662 1.411311463 4.846536018
>>
>> ATOMIC_SPECIES
>> La 138.91 La.pbe-nsp-van.UPF
>> Co 58.933 Co.pbe-sp-van.UPF
>> O 15.999 O.pbe-van_ak.UPF
>> ATOMIC_POSITIONS alat
>> La 2.570235772 1.475769989 1.203980885
>> La 5.043826568 6.594009649 0.701404953
>> La 8.208023646 1.169121254 0.739924489
>> La 10.540444808 6.193518050 0.672086391
>> La 7.828816665 4.582125889 3.150594320
>> La 10.161237827 9.606522686 3.082756222
>> La 13.325435071 4.181634280 3.121275751
>> La 15.799025866 9.299873941 2.618699819
>> Co 0.000000000 0.000000000 0.000000000
>> Co 2.408562737 5.038438038 -0.256295937
>> Co 5.572682687 -0.356271788 -0.255631680
>> Co 7.981245423 4.682166250 -0.511927617
>> Co 5.193223752 3.052636419 2.165050529
>> Co 7.602625127 8.080210085 1.913608150
>> Co 10.766636570 2.695433772 1.909072328
>> Co 13.176037945 7.723007437 1.657629949
>> O 6.992683749 5.929956840 3.249477607
>> O 9.402656127 10.967922022 2.996121010
>> O 12.568245646 5.570689038 2.997441518
>> O 14.982978449 10.597343273 2.736823953
>> O 3.386282547 0.178300388 1.085856789
>> O 5.801015207 5.204954323 0.825239239
>> O 8.966605535 -0.192278403 0.826559701
>> O 11.376577768 4.845686479 0.573203119
>> O 7.789346679 3.623570534 4.584043374
>> O 10.199663612 8.717912060 4.247900859
>> O 13.363561035 3.352073083 4.210598832
>> O 15.771782625 8.288580019 4.090623371
>> O 2.597478896 2.487063627 -0.267942599
>> O 5.005700775 7.423571164 -0.387918090
>> O 8.169597743 2.057731597 -0.425220079
>> O 10.579914964 7.152073724 -0.761362624
>> O 8.554085222 4.145085667 2.016871101
>> O 11.033664829 9.142012963 1.654431985
>> O 14.196470737 3.749360741 1.656499814
>> O 16.536162443 8.824852211 1.505548708
>> O 1.833099424 1.950791650 2.317132061
>> O 4.172791165 7.026283196 2.166180951
>> O 7.335596976 1.633630902 2.168248787
>> O 9.815176618 6.630558274 1.805809668
>> K_POINTS automatic
>> 2 2 4 0 0 0
>>
>> Thank you
>> Amita
>>
>
>
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