[Wien] (no subject)

Thu May 29 11:12:19 CEST 2014

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:     0.648  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
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
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