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<DIV><FONT face=Arial size=2>Dear Wien users,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>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? </FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>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?</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>The input in1
file:<BR>----------------------<BR>WFFIL
(WFPRI, SUPWF)<BR> 10.00
12 6 (R-MT*K-MAX; MAX L IN WF, V-NMT<BR>
0.46 5 0 (GLOBAL
E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<BR> 0
0.42 0.005 CONT 1 <====
<BR> 0 -6.50 0.005 STOP
1<BR> 1 0.58 0.005 CONT
1 <====<BR> 1
-3.97 0.005 STOP 1<BR> 2
0.62 0.005 CONT 1 <BR>K-VECTORS FROM
UNIT:4 -8.0
2.5 emin/emax
window<BR>----------------------</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2>After convergence (energy change less than 0.000001
Ry), the linearizing energies shown in the scf file (for spin-up) are:
<BR>----------------------<BR>
OVERALL ENERGY PARAMETER IS
0.4600<BR> OVERALL BASIS
SET ON ATOM IS LAPW<BR> ==> E( 0)=
0.6650 E(BOTTOM)= 0.665 E(TOP)=
-200.000<BR>
APW+lo<BR> E(
0)= -5.7300 E(BOTTOM)= -5.855
E(TOP)=
-5.605<BR>
LOCAL ORBITAL<BR> ==> E( 1)=
1.8450 E(BOTTOM)= 1.845 E(TOP)=
-200.000<BR>
APW+lo<BR> E(
1)= -3.2525 E(BOTTOM)= -3.480
E(TOP)=
-3.025<BR>
LOCAL ORBITAL<BR> E(
2)= 0.6225 E(BOTTOM)=
0.090 E(TOP)=
1.155<BR>
APW+lo<BR>----------------------</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>The smooth energy vs. volume curve I obtained are:
<BR>----------------------<BR> Equation of state: EOS2
(PRB52,8064)
info
2<BR> a,b,c,d
-2542.498901
-22.772721
22.555122
77.398125<BR>
V0,B(GPa),BP,E0
81.3892
162.7471
3.2346<BR> Equation of state:
Murnaghan
info
2<BR>
V0,B(GPa),BP,E0
81.3902
162.6640
3.1959
-2545.601801<BR>
vol
energy
de(EOS2)
de(Murnaghan)<BR> 80.5237
-2545.601753
0.000004
0.000004<BR> 78.8970
-2545.601355 -0.000005
-0.000005<BR> 77.2703
-2545.600559 -0.000001
-0.000001<BR> 75.6435
-2545.599314
0.000001
0.000001<BR> 81.3371
-2545.601807
0.000006
0.000006<BR> 82.1505
-2545.601763
0.000001
0.000001<BR> 83.7772
-2545.601420 -0.000009
-0.000009<BR> 85.4039
-2545.600781
0.000004
0.000004<BR>
Sigma:
0.000005
0.000005<BR>------------------------</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV><FONT face=Arial size=2>
<DIV><BR>Thanks in advance for your kind reply.</DIV>
<DIV> </DIV>
<DIV>Best regards,<BR>Shunli</DIV>
<DIV> </DIV>
<DIV>--------------------------<BR>Dr. Shunli Shang<BR>Laboratory of Materials
Science <BR>Delft University of Technology<BR>Rotterdamseweg 137, 2628AL,
Delft<BR>The Netherlands<BR>Tel: +31-15-278 8397<BR>Fax: +31-15-278
6730</DIV>
<DIV></FONT> </DIV></BODY></HTML>