no convergence

Posted on : November 02, 2016 (Wed) 11:50:01

by Wang Busheng

Dear all, I always get the following result with no convergence when I do the scf calculation of Pt.

My input:
c----------------------CrAs----------------------------------
go data/Pt
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
fcc 2.0744 , , , , , ,
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.0 nrl mjw mag init
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 4 500 0.03
c------------------------------------------------------------
c ntyp
1
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Pt 1 1 0.0 3 78 100
c------------------------------------------------------------
c natm
1
c------------------------------------------------------------
c atmicx atmtyp
0 0 0 Pt
c------------------------------------------------------------

And my output:
-------------------------------------------------------------------------------
.
.
.
itr= 98 neu= -28.3469 moment= 0.0099 te= -37135.45180991 err= -11.306
itr= 99 neu= -28.0681 moment= -0.7258 te= -37132.00132853 err= -11.378
itr=100 neu= -28.0708 moment= -0.6782 te= -37132.63099059 err= -11.921
*** no convergence
interval=100 cpu time= 63.91 sec
sdftyp=mjw reltyp=sra dmpc= 0.03000
Pt
itr=100 neu-28.0708 chr,spn 4.8344 -0.6782 intc,ints 28.5752 -0.66

rms err= -2.125 -1.921
ef= 3.0128443 3.0621557 def= 2.0008462 16.1030052
total energy= -37132.630990594
------------------------------------------------------------------------------------
Is there anything wrong with my input file ?

Thank you for reply and give me your views.