[Wien] A question about Al-L2,3 ELNES edge
lu wei
weilu7910 at yahoo.com.cn
Fri Sep 22 17:41:45 CEST 2006
Dear All and Prof. Peter;
Thank you very much for your kindly and rapidly help!
I want to simulate a-Al2O3 Al-L2,3 edge, The supercell is Al11O18Al*. I use the first way you mentioned to solve this problem, I set Al Rmt=2.1, O Rmt=1.39 (R0=0.00005 for all of them). The case.outputst does not give any warnning. Is it ok?
As to the second way, I don't understand how to operate it since I am still not very familar with this code. In the following I have attached the structer, in1c,in2c files. Could you show me a demo on the operation? And where you have reduced an electron in this second way? How to merge the 'two windown' calculation results into together at last?
Another question: I test a-Al2O3 with kpoint=500 can convergence, how much k-point I should use in the supercell (Al11O18Al*) to keep convergence?
Sorry for so many questions.
Yours;
2 ways to solve this:
Use as large as possible spheres for Al and choose a separation energy
such that Al-2p is in the core. Check the core leakage, which should not
be too large (but maybe a small miss is tolerable)
Perform a "2-window" calculation. This is a bit "tricky" but should be
the optimal solution.
After the "normal init_lapw" do:
cp case.in1 case.in1s (or in1c -> in1cs)
cp case.in2 case.in2s
Edit these files and put proper EMIN values in case.in1 (so that the Al
2p states are NOT included; this should lead to a message like X
EIGENVALUES below yy) , proper NE values in in2/in2s (The in2
calculation should calculate all valence states except the Al 2p; the
in2s should only calculate the Al 2p states).
I haven't done this for a long time, but it should still work.
For the XSPEC/TELNES calculations you would have to put the 2p state
into case.inc anyway; or you could also use "optic" to calculate this.
> Dear All;
> I want to simulate Al atom L2,3 edge ELNES. Since L2,3 edge
> corresponde to 2p->3d transition. To consider core hole effect, I have
> to reduce one electron from Al 2p state (one Al in supercell). Am I right?
> However, when we use the recommed energy -6 Ry to seperate core
> state, 2p state does not include in the core state ( I did not find 2p
> state in case.inc ). So how can I resolve this problem?
> Thank you in advance !
P.Blaha
-----------------------------------------------------------------------------------------------------
case.struct
Al11O18Al
H LATTICE,NONEQUIV.ATOMS: 18143_P3
MODE OF CALC=RELA unit=bohr
8.950773 8.950773 24.398055 90.000000 90.000000120.000000
ATOM -1: X=0.66666667 Y=0.33333333 Z=0.48145870
MULT= 1 ISPLIT= 4
Al1 NPT= 781 R0=0.00005000 RMT= 2.1000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.33333333 Y=0.66666667 Z=0.01854130
MULT= 1 ISPLIT= 4
Al2 NPT= 781 R0=0.00005000 RMT= 2.1000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.00000000 Y=0.00000000 Z=0.14812537
MULT= 1 ISPLIT= 4
Al2 NPT= 781 R0=0.00005000 RMT= 2.1000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.66666667 Y=0.33333333 Z=0.18520797
MULT= 1 ISPLIT= 4
Al2 NPT= 781 R0=0.00005000 RMT= 2.1000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.00000000 Y=0.00000000 Z=0.35187463
MULT= 1 ISPLIT= 4
Al2 NPT= 781 R0=0.00005000 RMT= 2.1000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.33333333 Y=0.66666667 Z=0.31479203
MULT= 1 ISPLIT= 4
Al2 NPT= 781 R0=0.00005000 RMT= 2.1000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.00000000 Y=0.00000000 Z=0.64812537
MULT= 1 ISPLIT= 4
Al2 NPT= 781 R0=0.00005000 RMT= 2.1000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.33333333 Y=0.66666667 Z=0.51854130
MULT= 1 ISPLIT= 4
Al2 NPT= 781 R0=0.00005000 RMT= 2.1000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.66666667 Y=0.33333333 Z=0.68520797
MULT= 1 ISPLIT= 4
Al2 NPT= 781 R0=0.00005000 RMT= 2.1000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.00000000 Y=0.00000000 Z=0.85187463
MULT= 1 ISPLIT= 4
Al2 NPT= 781 R0=0.00005000 RMT= 2.1000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.33333333 Y=0.66666667 Z=0.81479203
MULT= 1 ISPLIT= 4
Al2 NPT= 781 R0=0.00005000 RMT= 2.1000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -12: X=0.66666667 Y=0.33333333 Z=0.98145870
MULT= 1 ISPLIT= 4
Al2 NPT= 781 R0=0.00005000 RMT= 2.1000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.36108030 Y=0.33333333 Z=0.08333333
MULT= 3 ISPLIT= 8
-13: X=0.66666667 Y=0.02774697 Z=0.08333333
-13: X=0.97225303 Y=0.63891970 Z=0.08333333
O NPT= 781 R0=0.00005000 RMT= 1.3900 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -14: X=0.00000000 Y=0.30558637 Z=0.25000000
MULT= 3 ISPLIT= 8
-14: X=0.69441363 Y=0.69441363 Z=0.25000000
-14: X=0.30558637 Y=0.00000000 Z=0.25000000
O NPT= 781 R0=0.00005000 RMT= 1.3900 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -15: X=0.02774697 Y=0.66666667 Z=0.41666667
MULT= 3 ISPLIT= 8
-15: X=0.33333333 Y=0.36108030 Z=0.41666667
-15: X=0.63891970 Y=0.97225303 Z=0.41666667
O NPT= 781 R0=0.00005000 RMT= 1.3900 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -16: X=0.36108030 Y=0.02774697 Z=0.58333333
MULT= 3 ISPLIT= 8
-16: X=0.97225303 Y=0.33333333 Z=0.58333333
-16: X=0.66666667 Y=0.63891970 Z=0.58333333
O NPT= 781 R0=0.00005000 RMT= 1.3900 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -17: X=0.00000000 Y=0.69441363 Z=0.75000000
MULT= 3 ISPLIT= 8
-17: X=0.30558637 Y=0.30558637 Z=0.75000000
-17: X=0.69441363 Y=0.00000000 Z=0.75000000
O NPT= 781 R0=0.00005000 RMT= 1.3900 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -18: X=0.02774697 Y=0.36108030 Z=0.91666667
MULT= 3 ISPLIT= 8
-18: X=0.63891970 Y=0.66666667 Z=0.91666667
-18: X=0.33333333 Y=0.97225303 Z=0.91666667
O NPT= 781 R0=0.00005000 RMT= 1.3900 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
3 NUMBER OF SYMMETRY OPERATIONS
-1 1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
1
0-1 0 0.0000000
1-1 0 0.0000000
0 0 1 0.0000000
2
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
3
--------------------------------------------------------------------------------------------------
case.in1c
WFFIL (WFPRI, SUPWF)
8.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 -1.53 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 -1.53 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 -1.53 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 -1.53 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 -1.53 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 -1.53 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
K-VECTORS FROM UNIT:4 -6.0 1.5 emin/emax window
---------------------------------------------------------------------------------------------------------
case.in2c
TOT (TOT,FOR,QTL,EFG,FERMI)
-9.0 144.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0
TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6
0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6
0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6
0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6
0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6
0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6
0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6
0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6
0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6
0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6
0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6
0 0 1 0 2 0 3 0 3 3 -3 3 4 0 4 3 -4 3 5 0 5 3 -5 3 6 0 6 3 -6 3 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3 5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6
14. GMAX
NOFILE FILE/NOFILE write recprlist
---------------------------------
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