Re: [Wien] Continue from my previous mail on Ghostband error

Tue, 04 Feb 2020 07:25:54 -0800 

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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