[Wien] Continue from my previous mail on Ghostband error
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue Feb 4 16:25:09 CET 2020
Does the problem happen in the first scf cycle or later on ???
If it is later, make sure :NEC01 is ok in the scf fle.
Check case.scf1 to see where the actual E-parameters for atom 5 l=2 are.
If the E-parameters for APW and for the LO are too close ---> ghostbands
Are you sure you need the Sn-s semicore states ??
On 2/4/20 12:26 PM, Biswajit Mandal wrote:
> Dear Wien2k users,
> The case.in1c for my simulation is as below;
> The case.in1c file is as below;
> WFFIL EF=.3000 (WFFIL, WFPRI, ENFIL, SUPWF)
> 7.00 10 4 ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)
> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -3.87 0.0001 STOP 1
> 1 0.30 0.0000 CONT 1
> 1 -1.80 0.0010 CONT 1
> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -3.87 0.0001 STOP 1
> 1 0.30 0.0000 CONT 1
> 1 -1.80 0.0010 CONT 1
> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -6.31 0.0001 STOP 1
> 1 0.30 0.0000 CONT 1
> 1 -3.78 0.0001 STOP 1
> 2 0.30 0.0010 CONT 1
> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -6.50 0.0001 STOP 1
> 1 0.30 0.0000 CONT 1
> 1 -3.97 0.0001 STOP 1
> 2 0.30 0.0010 CONT 1
> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -9.51 0.0001 STOP 1
> 1 0.30 0.0000 CONT 1
> 1 -6.09 0.0001 STOP 1
> 2 0.30 0.0000 CONT 1
> 2 -1.54 0.0010 CONT 1
> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -9.51 0.0001 STOP 1
> 1 0.30 0.0000 CONT 1
> 1 -6.09 0.0001 STOP 1
> 2 0.30 0.0000 CONT 1
> 2 -1.54 0.0010 CONT 1
> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -6.50 0.0001 STOP 1
> 1 0.30 0.0000 CONT 1
> 1 -3.97 0.0001 STOP 1
> 2 0.30 0.0010 CONT 1
> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -6.31 0.0001 STOP 1
> 1 0.30 0.0000 CONT 1
> 1 -3.78 0.0001 STOP 1
> 2 0.30 0.0010 CONT 1
> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -9.51 0.0001 STOP 1
> 1 0.30 0.0000 CONT 1
> 1 -6.09 0.0001 STOP 1
> 2 0.30 0.0000 CONT 1
> 2 -1.54 0.0010 CONT 1
> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -9.51 0.0001 STOP 1
> 1 0.30 0.0000 CONT 1
> 1 -6.09 0.0001 STOP 1
> 2 0.30 0.0000 CONT 1
> 2 -1.54 0.0010 CONT 1
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -1.46 0.0010 CONT 1
> 1 0.30 0.0000 CONT 1
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -1.46 0.0010 CONT 1
> 1 0.30 0.0000 CONT 1
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -1.46 0.0010 CONT 1
> 1 0.30 0.0000 CONT 1
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -1.46 0.0010 CONT 1
> 1 0.30 0.0000 CONT 1
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -1.46 0.0010 CONT 1
> 1 0.30 0.0000 CONT 1
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -1.46 0.0010 CONT 1
> 1 0.30 0.0000 CONT 1
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -1.46 0.0010 CONT 1
> 1 0.30 0.0000 CONT 1
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -1.46 0.0010 CONT 1
> 1 0.30 0.0000 CONT 1
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -1.46 0.0010 CONT 1
> 1 0.30 0.0000 CONT 1
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -1.46 0.0010 CONT 1
> 1 0.30 0.0000 CONT 1
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -1.46 0.0010 CONT 1
> 1 0.30 0.0000 CONT 1
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -1.46 0.0010 CONT 1
> 1 0.30 0.0000 CONT 1
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -1.46 0.0010 CONT 1
> 1 0.30 0.0000 CONT 1
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -1.46 0.0010 CONT 1
> 1 0.30 0.0000 CONT 1
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -1.46 0.0010 CONT 1
> 1 0.30 0.0000 CONT 1
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 0 0.30 0.0000 CONT 1
> 0 -1.46 0.0010 CONT 1
> 1 0.30 0.0000 CONT 1
> K-VECTORS FROM UNIT:4 -12.9 1.5 537 emin / de (emax=Ef+de) /
> nband
>
> The message appeared at the bottom of case.scf2up file is as below;
>
> QTL-B VALUE .EQ. 8181.23636 in Band of energy -3.88220 ATOM= 5 L= 2
> Check for ghostbands or EIGENVALUES BELOW XX messages
> Adjust your Energy-parameters for this ATOM and L (or use -in1new
> switch), check RMTs !!!
>
>
> :WARN : QTL-B value eq.8181.24 in Band of energy -3.88220 ATOM= 5
> L= 2
> :WARN : You should change the E-parameter for this atom and L-value in
> case.in1 (or try the -in1new switch)
>
> With regards
> ------------------------
> Biswajit Mandal
> PhD Research Scholar
> Department of Physics
> IIT Patna
> Bihta, Patna-801103
> INDIA
>
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>
--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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