[Wien] STOP SPHBES - Error

[Peter Blaha]

Hi,

This error is because of your settings for RKMAX together with the small 
H spheres.

init_lapw in WIEN2k_23 would give by default RKMAX=3 leading to a 
matrixsize of about 6200.

Your matrix size is more than 42000 !!  ( 7 times as big as mine, would 
lead to a cputime 7^3 ~ 350 times more than mine !

In addition, due to the small spheres (and the Lv element, you need to 
modify case.in1c in a way as in the attachment. (remove the O-s 
higher-energy parameter because of the small O sphere; remove the s and 
d-LO for Lv)

Regards

Am 6/12/23 um 10:12 schrieb Ilias Miroslav, doc. RNDr., PhD.:
> 
> 
> Dear Wien2k experts,
> 
> the SCF lapw1 step gives me error "STOP SPHBES - Error" for my system - 
> small Quartz slab with LvO2 on top of it. No symmetry, z lattice 
> coordinate is the z-vacuum distance. Bottom Si atoms are H-passivated.
> 
> The corresponding output file,  LvO2onQg.output1 , shows this warning:
> "WARNING: FOR X =  19.5239     BESSH WANTS TO START AT N=   99"
> 
> I checked the structure, RMT's are fine (I had to increase Si RMS to 
> 1.80 to prevent the charge leakage), GMAX=40, kpoints=1000.
> 
> Files are here, 
> https://drive.google.com/drive/folders/1Yiu-0vdSDgxNe0T2-0lQbEhJ2K79oHwe?usp=sharing <https://drive.google.com/drive/folders/1Yiu-0vdSDgxNe0T2-0lQbEhJ2K79oHwe?usp=sharing>
> 
> What can be wrong  with the input ? Should I change  some parameter?
> 
> Best,
> 
> Miro
> 
> 
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-- 
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300          Email: peter.blaha at tuwien.ac.at
WWW: http://www.imc.tuwien.ac      WIEN2k: http://www.wien2k.at
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WFFIL  EF= -0.133768761987363 Old     -0.210304917962100
 3.00     10   6   ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)
  0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.55     0.0010 CONT 1
 1    0.30     0.0000 CONT 1
  0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.55     0.0010 CONT 1
 1    0.30     0.0000 CONT 1
  0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.55     0.0010 CONT 1
 1    0.30     0.0000 CONT 1
  0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.55     0.0010 CONT 1
 1    0.30     0.0000 CONT 1
  0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.55     0.0010 CONT 1
 1    0.30     0.0000 CONT 1
  0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.55     0.0010 CONT 1
 1    0.30     0.0000 CONT 1
  0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30     0.0000 CONT 1
 1    0.30     0.0000 CONT 1
  0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30     0.0000 CONT 1
 1    0.30     0.0000 CONT 1
  0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30     0.0000 CONT 1
 1    0.30     0.0000 CONT 1
  0.30    1  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30     0.0000 CONT 1
  0.30    1  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30     0.0000 CONT 1
  0.30    1  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30     0.0000 CONT 1
  0.30    1  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30     0.0000 CONT 1
  0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.55     0.0010 CONT 1
 1    0.30     0.0000 CONT 1
  0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.55     0.0010 CONT 1
 1    0.30     0.0000 CONT 1
  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 1    0.30     0.0000 CONT 1
 1   -5.58     0.0001 STOP 1
 2   -2.34     0.0010 CONT 1
 0   -1.92     0.0010 CONT 1
K-VECTORS FROM UNIT:4   -9.0       1.5   88   emin / de (emax=Ef+de) / nband