[Wien] Error Calculating Bi Surface Bands

Sun Dec 9 23:35:41 CET 2007

Dear M. Xia  
    I don't have much experience in slab calculations, but in the case of bulk calculations I observe similar problems regarding this type of error (ghost bands), just because of the optimization of the atomic coordinates.   
    This is why I guess that your problem is a common one, since you are moving from a bulk to a slab calculation, and you will have changes in the values of the linearization energies.  
    According to the error descriptions in the file lapw2.error, you must choose a better energy parameters in the case.in1(c) file. Or, If you want to do that in a automatically, you should add the "-in1new x" option to your normal executing procedure e.g. "runsp -cc 0.0001 -so  -in1new 3 ...."   
   I repeat, I dont' have much experience in slabs calculations, but this is what I can tell you.  
Best regards  
Ricardo

-------------------------------------------------------------------------
-----   Dr. Ricardo Faccio

  Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
  Facultad de Química, Universidad de la República
       Av. Gral. Flores 2124, C.C. 1157
       C.P. 11800, Montevideo, Uruguay.
  E-mail: rfaccio at fq.edu.uy
  Phone: 598 2 9241860 Int. 109
             598 2 9290705
  Fax:    598 2 9241906
  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
  ----- Original Message ----- 
  From: Matthew Xia 
  To: A Mailing list for WIEN2k users 
  Sent: Sunday, December 09, 2007 6:01 PM
  Subject: [Wien] Error Calculating Bi Surface Bands

  Hello Wien Users,
   Many thanks first to the forum for providing guidance to the wien package. I am interested in calculating the surface state of Bi, using a 1x1x10 supercell (10 bilayers) with a 5x5x1 k-mesh.  After initializing the calculation and accepting the geometry offered by nn, I ran the scf with spin orbit coupling. The calculation ran for 21 iterations, until at the end of the 22nd the calculation stopped: 
  cycle 22 (Fri Dec  7 14:45:49 EST 2007) (19/19 to go)

  >   lapw0 (14:45:49) 228.126u 1.693s 3:56.95 96.9% 0+0k 0+0io 24pf+0w
  >   lapw1  -c   (14:49:47) 9935.601u 146.192s 7:40:52.37 36.4% 0+0k 0+0io 640167pf+0w 
  >   lapwso  -c (22:30:44) 2084.313u 31.731s 1:26:14.72 40.8% 0+0k 0+0io 117209pf+0w
  >   lapw2 -c -so   (23:57:03) 1310.015u 166.919s 31:28.94 78.1% 0+0k 0+0io 4578pf+0w

  >   stop error

  Tha lapw2.error reads: 'l2main' - QTL-B.GT.15., Ghostbands, check scf files

  and the end of scf2 file reads:    QTL-B VALUE .EQ. **********   in Band of energy   -4.74977   ATOM=   44   L=  0
     Check for ghostbands or EIGENVALUES BELOW XX messages 
     Adjust your Energy-parameters or use -in1new switch, check RMTs  !!!
  :WARN : QTL-B value eq.*******  in Band of energy  -4.74977   ATOM=   44   L=  0
  :WARN : You should change the E-parameter in case.in1 or use -in1new switch 

  I  have used the same RMT values and energy-parameters before to do bulk calculations with the Bi unit cell, and that calculation has ran well without any problems. My in1 file reads:
  WFFIL        (WFPRI, SUPWF) 
    7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
    0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
   2   -1.54      0.010 CONT...
  0.000 CONT 1
  K-VECTORS FROM UNIT:4   -9.0       3.0  519   emin/emax/nband #red
  And my inso file reads:
  WFFIL
   4  1  0                      llmax,ipr,kpot 
   -10.0000   1.50000           emin,emax (output energy window)
     1.  1.  1.                 direction of magnetization (lattice vectors) 
   0                           number of atoms for which RLO is added
   0   -4.97      0.005       atom number,e-lo,de (case.in1), repeat NX times
   0 0 0 0 0                    number of atoms for which SO is switch off; atoms 

  The SCF file reads, for the last iteration as:
     ---------
  :ITE001:  1. ITERATION

  :NATO :   60 INDEPENDEND AND   60 TOTAL ATOMS IN UNITCELL
                LATTICE                      = H   
  :POT  : POTENTIAL OPTION   13
  :LAT  : LATTICE CONSTANTS=  8.56991  8.56991227.25225
  :VOL  : UNIT CELL VOLUME =   14454.10292
         MODE OF CALCULATION IS       = RELA
         NON-SPINPOLARIZED CALCULATION 
  :IFFT  : FFT-parameters:   36   36  900 Factor: 1.00
         ATOMNUMBER=  1 Bi1        VCOUL-ZERO =  0.21765E+00
  :EFG001:                        EFG         =    -0.00400   *10**21  V / m**2

  OVERALL ENERGY PARAMETER IS    0.3000
            OVERALL BASIS SET ON ATOM IS LAPW
            E( 2)=   -1.2200   E(BOTTOM)=   -1.400   E(TOP)=   -1.040
               APW+lo
            E( 2)=    0.3000
               LOCAL ORBITAL 
            E( 0)=   -0.7300   E(BOTTOM)=   -1.090   E(TOP)= -200.000
               APW+lo
            E( 0)=    0.3000
               LOCAL ORBITAL
            E( 1)=    0.3000
               APW+lo

         K=   0.00000   0.00000   0.00000            1
  :RKM  : MATRIX SIZE 6227LOs: 900  RKM= 6.98  WEIGHT= 1.00  PGR:    
         EIGENVALUES ARE:
          -1.3853569   -1.3853569   -1.3817454   -1.3817454   -1.3808292
          - 1.3808292   -1.3783348   -1.3783348   -1.3762158   -1.3762158
          -1.3741646   -1.3741646   -1.3729990   -1.3707902   ....

  Could someone please suggest where the problem might be? Any guidance will be much appreciated. 

  Thank you.
  MX 

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