[Wien] (no subject)

[tran at theochem.tuwien.ac.at]

Your RMT spheres are too small, such that there is quite big
core leakage. If possible, choose larger RMT spheres.

On Thu, 29 May 2014, sikandar azam wrote:

> Dear ALl
> I am doing the initialization and got this problem
> 13
>   SELECT ENERGY to separate core and valence states:
>   recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
>   ALTERNATIVELY: specify charge localization
>   (between 0.97 and 1.0) to select core state
> -9.8
> 
> :WARNING:     0.111  Sr   CORE electrons leak out of MT-sphere !!!!
> :WARNING:     touch .lcore and run scf-cycle with core density superposition
> :WARNING:     Or: rerun lstart with lower E-core separation energy
> 
> :WARNING:     0.111  Sr   CORE electrons leak out of MT-sphere !!!!
> :WARNING:     touch .lcore and run scf-cycle with core density superposition
> :WARNING:     Or: rerun lstart with lower E-core separation energy
> 
> :WARNING:     0.648  Ce   CORE electrons leak out of MT-sphere !!!!
> :WARNING:     touch .lcore and run scf-cycle with core density superposition
> :WARNING:     Or: rerun lstart with lower E-core separation energy
> 
> :WARNING:     0.648  Ce   CORE electrons leak out of MT-sphere !!!!
> :WARNING:     touch .lcore and run scf-cycle with core density superposition
> :WARNING:     Or: rerun lstart with lower E-core separation energy
> 
> :WARNING:     0.021  N    CORE electrons leak out of MT-sphere !!!!
> :WARNING:     touch .lcore and run scf-cycle with core density superposition
> :WARNING:     Or: rerun lstart with lower E-core separation energy
> 
> :WARNING:     0.021  N    CORE electrons leak out of MT-sphere !!!!
> :WARNING:     touch .lcore and run scf-cycle with core density superposition
> :WARNING:     Or: rerun lstart with lower E-core separation energy
> 
> :WARNING:     0.021  N    CORE electrons leak out of MT-sphere !!!!
> :WARNING:     touch .lcore and run scf-cycle with core density superposition
> :WARNING:     Or: rerun lstart with lower E-core separation energy
> 
> :WARNING:     0.021  N    CORE electrons leak out of MT-sphere !!!!
> :WARNING:     touch .lcore and run scf-cycle with core density superposition
> :WARNING:     Or: rerun lstart with lower E-core separation energy
> 
> :WARNING:     0.021  N    CORE electrons leak out of MT-sphere !!!!
> :WARNING:     touch .lcore and run scf-cycle with core density superposition
> :WARNING:     Or: rerun lstart with lower E-core separation energy
> 
> :WARNING:     0.021  N    CORE electrons leak out of MT-sphere !!!!
> :WARNING:     touch .lcore and run scf-cycle with core density superposition
> :WARNING:     Or: rerun lstart with lower E-core separation energy
> 
> :WARNING:     0.021  N    CORE electrons leak out of MT-sphere !!!!
> :WARNING:     touch .lcore and run scf-cycle with core density superposition
> :WARNING:     Or: rerun lstart with lower E-core separation energy
> 
> :WARNING:     0.021  N    CORE electrons leak out of MT-sphere !!!!
> :WARNING:     touch .lcore and run scf-cycle with core density superposition
> :WARNING:     Or: rerun lstart with lower E-core separation energy
> 
> :WARNING:     0.021  N    CORE electrons leak out of MT-sphere !!!!
> :WARNING:     touch .lcore and run scf-cycle with core density superposition
> :WARNING:     Or: rerun lstart with lower E-core separation energy
> 
> :WARNING:     0.021  N    CORE electrons leak out of MT-sphere !!!!
> :WARNING:     touch .lcore and run scf-cycle with core density superposition
> :WARNING:     Or: rerun lstart with lower E-core separation energy
> 
> :WARNING:     0.021  N    CORE electrons leak out of MT-sphere !!!!
> :WARNING:     touch .lcore and run scf-cycle with core density superposition
> :WARNING:     Or: rerun lstart with lower E-core separation energy
> 
> :WARNING:     0.021  N    CORE electrons leak out of MT-sphere !!!!
> :WARNING:     touch .lcore and run scf-cycle with core density superposition
> :WARNING:     Or: rerun lstart with lower E-core separation energy
> 
> :WARNING:     0.021  N    CORE electrons leak out of MT-sphere !!!!
> :WARNING:     touch .lcore and run scf-cycle with core density superposition
> :WARNING:     Or: rerun lstart with lower E-core separation energy
> 
> :WARNING:     0.021  N    CORE electrons leak out of MT-sphere !!!!
> :WARNING:     touch .lcore and run scf-cycle with core density superposition
> :WARNING:     Or: rerun lstart with lower E-core separation energy
> LSTART ENDS
> 1.448u 0.044s 0:07.05 20.9%     0+0k 0+16064io 0pf+0w
> ERROR !!! nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009
> nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009
> nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009
> nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009
> nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009
> nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009
> nstop,iter,tets,test 28 1 9.999999939225290E-009 nstop,iter,tets,test 28 1 9.999999939225290E-009
> You have to change your atomic configuration in ssss.inst
> WARNING:   0.111 Sr   CORE electrons leak out of MT-sphere !!!!
> WARNING:   0.111 Sr   CORE electrons leak out of MT-sphere !!!!
> WARNING:   0.648 Ce   CORE electrons leak out of MT-sphere !!!!
> WARNING:   0.648 Ce   CORE electrons leak out of MT-sphere !!!!
> WARNING:   0.021 N    CORE electrons leak out of MT-sphere !!!!
> WARNING:   0.021 N    CORE electrons leak out of MT-sphere !!!!
> WARNING:   0.021 N    CORE electrons leak out of MT-sphere !!!!
> WARNING:   0.021 N    CORE electrons leak out of MT-sphere !!!!
> WARNING:   0.021 N    CORE electrons leak out of MT-sphere !!!!
> WARNING:   0.021 N    CORE electrons leak out of MT-sphere !!!!
> WARNING:   0.021 N    CORE electrons leak out of MT-sphere !!!!
> WARNING:   0.021 N    CORE electrons leak out of MT-sphere !!!!
> WARNING:   0.021 N    CORE electrons leak out of MT-sphere !!!!
> WARNING:   0.021 N    CORE electrons leak out of MT-sphere !!!!
> WARNING:   0.021 N    CORE electrons leak out of MT-sphere !!!!
> WARNING:   0.021 N    CORE electrons leak out of MT-sphere !!!!
> WARNING:   0.021 N    CORE electrons leak out of MT-sphere !!!!
> WARNING:   0.021 N    CORE electrons leak out of MT-sphere !!!!
>        check ssss.outputst how much core charge leaks out
>        if you continue, file .lcore will be created and the scf-cycle
>        will be run with core-density superposition
>        alternatively you can rerun lstart with a smaller ECORE
> -----> continue with kgen or edit the ssss.inst file and rerun lstart (c/e)
> e
>  An old ssss.inst file is present. Do you want to overwrite it (N/y)
> n
> >   lstart      (11:09:59)   SELECT XCPOT:
>   recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
>                 5: LSDA
>                11: WC-GGA (Wu-Cohen 2006)
>                19: PBEsol-GGA (Perdew etal. 2008)
> 13
>   SELECT ENERGY to separate core and valence states:
>   recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
>   ALTERNATIVELY: specify charge localization
>   (between 0.97 and 1.0) to select core state
> -9.8
> LSTART ENDS
> 1.592u 0.048s 0:08.45 19.2%     0+0k 8+16760io 0pf+0w
> ERROR !!! nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1 9.999999974752427E-007
> nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1 9.999999974752427E-007
> nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1 9.999999974752427E-007
> nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1 9.999999974752427E-007
> nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1 9.999999974752427E-007
> nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1 9.999999974752427E-007
> nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1 9.999999974752427E-007
> You have to change your atomic configuration in ssss.inst
>  Please help me.
> with regards
> sikander
> 
> 
>