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
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html