[Wien] Question in *.in1 file

[Shunli Shang]

Dear Wien users,

I have a question in the *.in1 file. That is, if it is reasonable to set a small searching steps in the in1 file, where the default value given by WIEN2K code is zero? 

Now I take the FCC-Fe (with Spin-Polization) as an example to present my question. I set a small searching step 0.005 instead of 0.000 for S-state and P-state, see the following in1 file, but, the last linearizing energy of P-state (1.845) shown in the SCF file is great than FERMI ENERGY, 0.78285. Could somebody explain the reason? My goal is to get a smooth energy vs. volume curve, and I get it at last with the small searching step 0.005 (see below). Then, if I use searching steps for all states in the in1 file?

The input in1 file:
----------------------
WFFIL        (WFPRI, SUPWF)
 10.00       12    6 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.46    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.42      0.005 CONT 1   <==== 
 0   -6.50      0.005 STOP 1
 1    0.58      0.005 CONT 1   <====
 1   -3.97      0.005 STOP 1
 2    0.62      0.005 CONT 1  
K-VECTORS FROM UNIT:4   -8.0       2.5      emin/emax window
----------------------

After convergence (energy change less than 0.000001 Ry), the linearizing energies shown in the scf file (for spin-up) are: 
----------------------
          OVERALL ENERGY PARAMETER IS    0.4600
          OVERALL BASIS SET ON ATOM IS LAPW
 ==>   E( 0)=    0.6650   E(BOTTOM)=    0.665   E(TOP)= -200.000
             APW+lo
          E( 0)=   -5.7300   E(BOTTOM)=   -5.855   E(TOP)=   -5.605
             LOCAL ORBITAL
 ==>   E( 1)=    1.8450   E(BOTTOM)=    1.845   E(TOP)= -200.000
             APW+lo
          E( 1)=   -3.2525   E(BOTTOM)=   -3.480   E(TOP)=   -3.025
             LOCAL ORBITAL
          E( 2)=    0.6225   E(BOTTOM)=    0.090   E(TOP)=    1.155
             APW+lo
----------------------

The smooth energy vs. volume curve I obtained are: 
----------------------
 Equation of state: EOS2 (PRB52,8064)        info           2
       a,b,c,d      -2542.498901        -22.772721         22.555122         77.398125
       V0,B(GPa),BP,E0        81.3892       162.7471         3.2346
 Equation of state: Murnaghan                info           2
       V0,B(GPa),BP,E0        81.3902       162.6640         3.1959      -2545.601801
         vol       energy         de(EOS2)      de(Murnaghan)
       80.5237  -2545.601753      0.000004      0.000004
       78.8970  -2545.601355     -0.000005     -0.000005
       77.2703  -2545.600559     -0.000001     -0.000001
       75.6435  -2545.599314      0.000001      0.000001
       81.3371  -2545.601807      0.000006      0.000006
       82.1505  -2545.601763      0.000001      0.000001
       83.7772  -2545.601420     -0.000009     -0.000009
       85.4039  -2545.600781      0.000004      0.000004
                  Sigma:                  0.000005      0.000005
------------------------


Thanks in advance for your kind reply.

Best regards,
Shunli

--------------------------
Dr. Shunli Shang
Laboratory of Materials Science 
Delft University of Technology
Rotterdamseweg 137, 2628AL, Delft
The Netherlands
Tel:  +31-15-278 8397
Fax: +31-15-278 6730

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