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 <[email protected]> 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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