[Wien] a question on case.inst
Stefaan Cottenier
Stefaan.Cottenier at fys.kuleuven.be
Tue Dec 6 15:44:09 CET 2005
Instgen will give you occupations that are guaranteed to work (by trial
and error). They might be different from the atomic ground states, but
that does not harm as this will go through the scf-cycle of the
crystalline calculation later on. Conclusion: just continue with what
instgen gives you.
Stefaan
>Dear everyone and Dr Blaha:
> I have got an atomic configuration of Eu after I run a
>command "instgen_lapw" in my calculation on EuB6.It reads:
>Eu
>Xe 4 5
>4, 3,3.0 N
>4, 3,0.0 N
>4,-4,3.0 N
>4,-4,0.0 N
>5, 2,1.0 N
>5, 2,0.0 N
>6,-1,1.0 N
>6,-1,1.0 N
>……
>**** End of Input
>**** End of Input
>
> As we all know that in fact the configuration of Eu in its ground atomic
>state,it should be [Xe]4f^7, 6s^2, 5d^0.So I try to change the configuration
>of Eu in EuB6.inst with content showed below:
>Eu
>Xe 4 5
>4, 3,3.0 N
>4, 3,0.0 N
>4,-4,4.0 N
>4,-4,0.0 N
>5, 2,0.0 N
>5, 2,0.0 N
>6,-1,1.0 N
>6,-1,1.0 N
>……
>**** End of Input
>**** End of Input
>
> However,When I begin with "init_lapw -s lstart" and input the parameter
>correctly(13...PBE-GGA,-7.0 for seperating core from valance states),there is
>a warring message on screen:
>"ERROR !!! nstop,iter,tets,test 362 4 9.9999999747524271E-007
>You have to change your atomic configuration in EuB6.inst check in
>EuB6.outputst how much core charge leaks out"
>
> In file EuB6.outputst,I will read below:
> Eu RHFS
>
> NUMBER OF ITERATIONS 350
>
> PRECISON OF ENERGIES 5.00E-07
>
> WAVEFUNCTION 1.00E-06
>
> POTENTIAL 1.00E-06
>
> INTEGRATION WITH 961 POINTS STARTING AT 0.0315/63 AND INCREMENT 0.0110
>
> ORBITAL OCCUPATION TRIAL ENERGIES
>
> 1S 1.000 -9.9225000E+02
> 1S 1.000 -9.9225000E+02
> 2S 1.000 -2.4806250E+02
> 2S 1.000 -2.4806250E+02
> 2P* 1.000 -2.4806250E+02
> 2P* 1.000 -2.4806250E+02
> 2P 2.000 -2.4806250E+02
> 2P 2.000 -2.4806250E+02
> 3S 1.000 -1.1025000E+02
> 3S 1.000 -1.1025000E+02
> 3P* 1.000 -1.1025000E+02
> 3P* 1.000 -1.1025000E+02
> 3P 2.000 -1.1025000E+02
> 3P 2.000 -1.1025000E+02
> 3D* 2.000 -1.1025000E+02
>"EuB6.outputst" 461L,
>18071C 1,0-1 Top
> A RELATIVE ENERGY PRESSION OF 1.00E-08
> IS USED IN 50 ATTEMPTS
>
> IEX= 13 ICUT= 1 IPRAT= 0
>
>
> THE PRATT SCHEME IS USED
>
> 943 RADIAL MESH POINTS REACH UP TO 16.08989601434109 A.U.
>
>
> Eu RHFS
>
> ITER DVMAX R VN-1 VN
>DEMAX DPMAX PN-1
> PN
> 1 7.70E-01 2.852918E+00 -6.786868E-01 -3.833731E-01 9.92E-01 -
>1.00E+00 0.000000E
>+00 1.000210E+00
> -3536.77178 -3536.77178
> -582.71479 -582.71479
> -553.61825 -553.61825
> -506.31733 -506.31733
> -128.66252 -128.66252
> -116.00719 -116.00719
> -106.31693 -106.31693
> -84.30456 -84.30456
> -82.17752 -82.17752
> -26.70123 -26.70123
> -21.78553 -21.78553
> -19.69183 -19.69183
> -11.53486 -11.53486
> -11.15867 -11.15867
> -4.27792 -4.27792
> -2.85189 -2.85189
>
> 63,2 14%
> -0.45812 -0.45176
>
> 3 350
> 3 7.49E-02 3.635482E+00 -2.999380E-01 -2.790438E-01 7.71E-01
>9.96E-02 6.018272E
>-01 5.021871E-01
> -3551.28727 -3551.28725
> -583.07181 -583.06927
> -552.99172 -552.99026
> -505.40267 -505.40066
> -128.16883 -128.07487 -115.25620 -115.17118
> -105.53805 -105.44062
> -83.30821 -83.23790
> -81.19045 -81.11699
> -25.66602 -25.40490
> -20.68496 -20.42129
> -18.55932 -18.29167
> -10.37321 -10.10167
> -9.99288 -9.72053
> -3.44552 -3.26915
> -2.08542 -1.94029
> -1.79304 -1.66431
> -0.43464 -0.18930
> -0.38923 -0.14571
> -0.18270 -0.13833
> -0.30161 -0.28393
>
> 4 350
> nstop,iter,tets,test 362 4 9.9999999747524271E-007
> 9.9999999392252903E-009
> NSTOP= 362 FOR THE ORBITAL 4F*
>
>
>
> 122,8 28%
> -0.45812 -0.45176
>
> 3 350
> 3 7.49E-02 3.635482E+00 -2.999380E-01 -2.790438E-01 7.71E-01
>9.96E-02 6.018272E
>-01 5.021871E-01
> -3551.28727 -3551.28725
> -583.07181 -583.06927
> -552.99172 -552.99026
> -505.40267 -505.40066
> -128.16883 -128.07487
> -115.25620 -115.17118
> -105.53805 -105.44062
> -83.30821 -83.23790
> -81.19045 -81.11699
> -25.66602 -25.40490
> -20.68496 -20.42129
> -18.55932 -18.29167
> -10.37321 -10.10167
> -9.99288 -9.72053
> -3.44552 -3.26915
> -2.08542 -1.94029
> -1.79304 -1.66431
> -0.43464 -0.18930
> -0.38923 -0.14571
> -0.18270 -0.13833
> -0.30161 -0.28393
>
> 4 350
> nstop,iter,tets,test 362 4 9.9999999747524271E-007
> 9.9999999392252903E-009
> NSTOP= 362 FOR THE ORBITAL 4F*
>
>
>
> I wonder Why this have happened. I CAN finish "init_lapw -s lstart"
>smoothly without changing anything other but turnning back the configuration
>of Eu as it was suggested by the program.
>
> Thanks for anyone's warm reply！Best wishes!
>
> Your sincerely Jun Jiang
>
>----
> Welcome to Rarelab in PKU (http://hpsv.pku.edu.cn)
> Welcome to Rarelab BBS (http://bbs.chem.pku.edu.cn)
>
>
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