No convergence during DOS calculation

Posted on : February 20, 2020 (Thu) 21:15:48

by Huang

Dear administrator,
When I calculate DOS, the following problems occurred: 1. The magnetic moment and total energy are not consistent with the self-consistent calculation. 2. *** no convergence. Here are the input files and output results.
INPUT:

c----------------------NiMnSi----------------------------------
go data/mnsini
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
fcc 10.329 , , , , , ,
c------------------------------------------------------------
c iedelt ewidth reltyp sdftyp magtyp record
0.001 1 sra gga91 mag init
c------------------------------------------------------------
c outtyp bzqlty maxiter pmix
update h 300 0.01
c------------------------------------------------------------
c ntyp
3
c------------------------------------------------------------
c type ncmp rmt field l_max anclr conc
Mn 1 1 0.0 3 25 100
Si 1 1 0.0 3 14 100
Ni 1 1 0.0 3 28 100
c------------------------------------------------------------
c natm
3
c------------------------------------------------------------
c atmicx(in the unit of a) atmtyp
0.00 0.00 0.00 Mn
0.25 0.25 0.25 Ni
0.50 0.50 0.50 Si
c---------------------------------------------------------------
OUTPUT:
itr=130 neu= 0.0000 moment= 3.0186 te= -5940.25159857 err= -5.978
itr=131 neu= 0.0000 moment= 3.0186 te= -5940.25159857 err= -6.022
interval=131 cpu time= 3397.31 sec
sdftyp=gga91 reltyp=sra dmpc= 0.01000
Mn Si Ni
itr=131 neu 0.0000 chr,spn 21.0000 3.0186 intc,ints 3.8653 -0.0009
rms err= -6.022 -6.502 -6.692 -6.031 -6.502 -6.673

ef= 0.5667106 0.5667718 def= 12.4621633 0.8732677
total energy= -5940.251598569

c----------------------NiMnSi----------------------------------
dos data/mnsini
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
fcc 10.3291 , , , , , ,
c------------------------------------------------------------
c iedelt ewidth reltyp sdftyp magtyp record
0.001 1 sra gga91 mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxiter pmix
quit h 1 0.01
c------------------------------------------------------------
c ntyp
3
c------------------------------------------------------------
c type ncmp rmt field l_max anclr conc
Mn 1 1 0.0 3 25 100
Si 1 1 0.0 3 14 100
Ni 1 1 0.0 3 28 100
c------------------------------------------------------------
c natm
3
c------------------------------------------------------------
c atmicx(in the unit of a) atmtyp
0.00 0.00 0.00 Mn
0.25 0.25 0.25 Ni
0.50 0.50 0.50 Si
c---------------end--------------------------------------------
OUTPUT:
0.2500000 14.44848
itr= 1 neu= 7.8971 moment= -0.0370 te= -5925.65543728 err= 1.015
*** no convergence
interval= 1 cpu time= 148.70 sec
sdftyp=gga91 reltyp=sra dmpc= 0.01000
Mn Si Ni
itr= 1 neu 7.8971 chr,spn 28.1877 -0.0370 intc,ints -2.3467 -0.0951
rms err= 1.014 0.458 0.679 1.015 0.458 0.677

ef= 0.7030000 0.6970000 def= 7.4653721 6.7223448
total energy= -5925.655437282

How to solve the problems?
Best wishes,
Huang