[Pw_forum] all electron calculation problem
Arif Ismail
aisma073 at uottawa.ca
Mon Jul 14 16:49:49 CEST 2008
Hi,
I'm trying to generate a US-PP for Ce using Vanderbilt's package, and the
first step is to run the AE calculation. This is my input file:
1 0 0 0 4 ifae,ifpsp,ifprt,ifplw,ilogd (5i5)
1.80 -2.4 1.6 600 rlogd,emin,emax,nnt (3f10.5,i5)
1.0d-10 1.0d-09 0.10 600 thresh,tol.damp (2e10.1,f10.5)
Cerium
58 0.0 5.0
200.0 4.0 39.0 rmax,aasf,bbsf (3f10.5)
15 2 ncspvs,irel (2i5)
100 2. -10660.8
200 2. -3450.2
210 6. -219.9
300 2. -430.0
310 6. -350.4
320 10. -220.1
400 2. -60.0
410 6. -30.7
420 10. -20.0
430 1. -15.0
500 2. -10.0
510 6. -5.0
520 1. -4.0
600 2. -3.0
610 0. -2.0
I get this error message:
pseudopotential program version 7.3.6 date: 7 - 14 - 2008
========================================================================
ifae = 1 ifpsp = 0 ifprt = 0 ifplw = 0 ilogd = 4
rlogd= 1.80000 emin= -2.40000 emax= 1.60000 nnt= 60
thresh, tol = 1.000E-10 1.000E-09 damp = 0.100 maxit = 600
*************************************************************
Cerium PBE - GGA exchange-correlation
*************************************************************
z = 58.00 xion = 0.00 exfact = 5.00000 irel= 2
ncspvs = 15
rmax = 200.00000 aasf = 4.00000 bbsf = 39.00000
value of mesh generated in rinit is 523
irel = 2 so all electron calculations use koelling-harmon equations
***error in koesol
ninf 524 too big for this mesh 523
I tried changing aasf, bbsf, and rmax, and it changes the value of mesh
generated in rinit ... but still I get the same error - ninf is always 1
greater than the mesh. Does anyone know how to solve this problem?
I think it may have to do with the fact that it's a lanthanide atom.
Thanks.
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