No subject
Fri Nov 19 11:58:34 CET 2010
One question is why does the code print?
0 EIGENVALUES BELOW THE ENERGY -12.20000
********************************************************
i.e. that there are no eigenvalues more than 3Ry below the core separation
energy?
At the bottom of case. scfup I obtain:
Most likely no ghostbands, but adjust Energy-parameters or use -in1ef /
-in1new
:WARN : QTL-B value eq. 4.97 in Band of energy -8.32610 ATOM= 134
L= 0
:WARN : You should change the E-parameter in case.in1 or use -in1ef /
-in1new switch
QTL-B VALUE .EQ. 5.47621 in Band of energy -8.32606 ATOM= 134
L= 0
However, from case.outputst I would have thought that the L=0 states of this
phosphorus atom would be in the core? I have attempted adjusting the El
parameters in case. in1 to adjust to this band energy, but the problem
returns at a slightly difference band energy.
In case.in1 for phosphorus I have used:
0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
1 0.30 0.000 CONT 1
1 -8.80 0.001 STOP 1
0 -0.79 0.002 CONT 1
0 -10.5 0.000 CONT 1
The default for the L=0 LO was 0.3.
Any help as to whether these s-states are real or how to describe them would
be very helpful.
Many thanks,
David Tompsett.
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Dear All,<br><br>I am performing calculations on slabs of the material LiFe=
PO4 using GGA+U in the latest Wien2k release. <br><br>To
perform min_lapw internal parameter optimisation I reduce the RMT's an=
d
use R=3D1.06 for Phosphorus. This results in a need to reduce the default
for energy separation of core states to -9.2Ry during lstart. As a=20
result Phosphorus 2p states become part of the valence and need to be=20
treated by a LO. I am having trouble with large QTL-B values regarding=20
the L=3D0 states though.<br>
<br>The energy parameters for phosphorus from case.outputst are:<br><br>=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 P=A0=A0=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0=A0 RHFS<br><br>=A0=A0=A0=A0=A0=A0=A0=A0 OCCUPANCY=A0=A0=A0 ENERGY(RY=
D)=A0=A0=A0=A0=A0=A0=A0=A0 (R4)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 (R2)=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 (R)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0=A0=A0 (R-1)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 (R-3)<br>
<br>=A0 1S=A0=A0=A0=A0=A0 1.000=A0=A0=A0 -1.5314154E+02=A0=A0=A0=A0 5.40205=
20E-04=A0=A0=A0=A0 1.4448157E-02=A0=A0=A0=A0 1.0359168E-01=A0=A0=A0=A0 1.46=
48276E+01<br>=A0 1S=A0=A0=A0=A0=A0 1.000=A0=A0=A0 -1.5311976E+02=A0=A0=A0=
=A0 5.3994095E-04=A0=A0=A0=A0 1.4444579E-02=A0=A0=A0=A0 1.0357948E-01=A0=A0=
=A0=A0 1.4649640E+01<br>
=A0 2S=A0=A0=A0=A0=A0 1.000=A0=A0=A0 -1.2760822E+01=A0=A0=A0=A0 1.9082408E-=
01=A0=A0=A0=A0 3.2223815E-01=A0=A0=A0=A0 5.1970457E-01=A0=A0=A0=A0 2.824795=
1E+00<br>=A0 2S=A0=A0=A0=A0=A0 1.000=A0=A0=A0 -1.2738260E+01=A0=A0=A0=A0 1.=
8994048E-01=A0=A0=A0=A0 3.2198220E-01=A0=A0=A0=A0 5.1963797E-01=A0=A0=A0=A0=
2.8236582E+00<br>=A0 2P*=A0=A0=A0=A0 1.000=A0=A0=A0 -9.1715513E+00=A0=A0=
=A0=A0 1.9086915E-01=A0=A0=A0=A0 2.9430623E-01=A0=A0=A0=A0 4.8389989E-01=A0=
=A0=A0=A0 2.7216785E+00<br>
=A0 2P*=A0=A0=A0=A0 1.000=A0=A0=A0 -9.1408359E+00=A0=A0=A0=A0 1.8923948E-01=
=A0=A0=A0=A0 2.9388805E-01=A0=A0=A0=A0 4.8380643E-01=A0=A0=A0=A0 2.7206626E=
+00<br>=A0 2P=A0=A0=A0=A0=A0 2.000=A0=A0=A0 -9.1041258E+00=A0=A0=A0=A0 1.94=
05529E-01=A0=A0=A0=A0 2.9690219E-01=A0=A0=A0=A0 4.8614968E-01=A0=A0=A0=A0 2=
.7052889E+00=A0=A0=A0=A0 6.2902446E+01<br>
=A0 2P=A0=A0=A0=A0=A0 2.000=A0=A0=A0 -9.0735022E+00=A0=A0=A0=A0 1.9234866E-=
01=A0=A0=A0=A0 2.9645480E-01=A0=A0=A0=A0 4.8603999E-01=A0=A0=A0=A0 2.704322=
7E+00=A0=A0=A0=A0 6.2822412E+01<br>=A0 3S=A0=A0=A0=A0=A0 1.000=A0=A0=A0 -1.=
0878541E+00=A0=A0=A0=A0 2.9229783E+01=A0=A0=A0=A0 4.1553776E+00=A0=A0=A0=A0=
1.8919617E+00=A0=A0=A0=A0 7.2068651E-01<br>
=A0 3S=A0=A0=A0=A0=A0 1.000=A0=A0=A0 -8.8775170E-01=A0=A0=A0=A0 3.1604015E+=
01=A0=A0=A0=A0 4.2438626E+00=A0=A0=A0=A0 1.9036101E+00=A0=A0=A0=A0 7.240207=
9E-01<br>=A0 3P*=A0=A0=A0=A0 1.000=A0=A0=A0 -4.6442261E-01=A0=A0=A0=A0 7.94=
15784E+01=A0=A0=A0=A0 6.4475288E+00=A0=A0=A0=A0 2.3215625E+00=A0=A0=A0=A0 5=
.8248088E-01<br>=A0 3P*=A0=A0=A0=A0 0.000=A0=A0=A0 -2.7621315E-01=A0=A0=A0=
=A0 1.1443191E+02=A0=A0=A0=A0 7.4136855E+00=A0=A0=A0=A0 2.4614687E+00=A0=A0=
=A0=A0 5.6064252E-01<br>
=A0 3P=A0=A0=A0=A0=A0 2.000=A0=A0=A0 -4.6042138E-01=A0=A0=A0=A0 8.0649286E+=
01=A0=A0=A0=A0 6.4959005E+00=A0=A0=A0=A0 2.3301759E+00=A0=A0=A0=A0 5.800522=
7E-01=A0=A0=A0=A0 3.7773200E+00<br>=A0 3P=A0=A0=A0=A0=A0 0.000=A0=A0=A0 -2.=
7242986E-01=A0=A0=A0=A0 1.1708022E+02=A0=A0=A0=A0 7.4892061E+00=A0=A0=A0=A0=
2.4735418E+00=A0=A0=A0=A0 5.5768379E-01=A0=A0=A0=A0 3.5655831E+00<br>
<br>Examples of the low lying states I find in case.output1up and case.outp=
ut1dn are:<br>From up:<br>=A0=A0=A0=A0 K=3D=A0=A0 0.25000=A0=A0 0.50000=A0=
=A0 0.50000=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1<br>=A0=A0=A0=A0=A0 MATRIX SI=
ZE 9192=A0 WEIGHT=3D 2.00=A0 PGR:<br>=A0=A0=A0=A0 EIGENVALUES ARE:<br>
=A0=A0=A0 -11.4326572=A0 -11.4326443=A0 -11.4304960=A0 -11.4304836=A0 -11.3=
548181<br>=A0=A0=A0 -11.3548178=A0 -11.3547956=A0 -11.3547954=A0=A0 -7.8222=
277=A0=A0 -7.8221979<br>=A0=A0=A0=A0 -7.8198177=A0=A0 -7.8197860=A0=A0 -7.8=
139864=A0=A0 -7.8138903=A0=A0 -7.8117306<br>=A0=A0=A0=A0 -7.8116318=A0=A0 -=
7.8093135=A0=A0 -7.8092692=A0=A0 -7.8073401=A0=A0 -7.8073004<br>
=A0=A0=A0=A0 -7.7374667=A0=A0 -7.7374653=A0=A0 -7.7373719=A0=A0 -7.7373716=
=A0=A0 -7.7338651<br>=A0=A0=A0=A0 -7.7338636=A0=A0 -7.7337751=A0=A0 -7.7337=
738=A0=A0 -7.7332502=A0=A0 -7.7332486<br>=A0=A0=A0=A0 -7.7329941=A0=A0 -7.7=
329924=A0=A0 -5.4113446=A0=A0 -5.4113297=A0=A0 -5.4091455<br>=A0=A0=A0=A0 -=
5.4091305=A0=A0 -5.3250955=A0=A0 -5.3250950=A0=A0 -5.3250626=A0=A0 -5.32506=
22<br>
<br>From dn:<br>=A0=A0=A0=A0 K=3D=A0=A0 0.12500=A0=A0 0.25000=A0=A0 0.50000=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1<br>=A0=A0=A0=A0=A0 MATRIX SIZE 4988=A0 =
WEIGHT=3D 2.00=A0 PGR:<br>=A0=A0=A0=A0 EIGENVALUES ARE:<br>=A0=A0=A0=A0 -8.=
5813282=A0=A0 -8.5812344=A0=A0 -8.5638097=A0=A0 -8.5637104=A0=A0 -8.3260488=
<br>=A0=A0=A0=A0 -8.3257490=A0=A0 -8.3242101=A0=A0 -8.3239949=A0=A0 -5.6312=
550=A0=A0 -5.6309409<br>
=A0=A0=A0=A0 -5.6112020=A0=A0 -5.6109385=A0=A0 -5.6107774=A0=A0 -5.6105375=
=A0=A0 -5.6015340<br>=A0=A0=A0=A0 -5.6014578=A0=A0 -4.8776979=A0=A0 -4.8773=
081=A0=A0 -4.8649380=A0=A0 -4.8645429<br>=A0=A0=A0=A0 -4.8612661=A0=A0 -4.8=
609989=A0=A0 -4.8603466=A0=A0 -4.8597815=A0=A0 -4.8473038<br>=A0=A0=A0=A0 -=
4.8470997=A0=A0 -4.8453215=A0=A0 -4.8450239=A0=A0 -4.6260569=A0=A0 -4.62548=
83<br>
=A0=A0=A0=A0 -4.6248374=A0=A0 -4.6245754=A0=A0 -4.6239155=A0=A0 -4.6237133=
=A0=A0 -4.6234791<br>=A0=A0=A0=A0 -4.6230319=A0=A0 -4.6227243=A0=A0 -4.6219=
883=A0=A0 -4.6218599=A0=A0 -4.6214088<br><br>One question is why does the c=
ode print?<br>=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 0 EIGENVALUES BELOW THE ENE=
RGY=A0 -12.20000<br>
=A0=A0=A0=A0=A0=A0 ********************************************************=
<br>i.e. that there are no eigenvalues more than 3Ry below the core separat=
ion energy?<br><br>At the bottom of case. scfup I obtain:<br><br>=A0=A0=A0 =
Most likely no ghostbands, but adjust Energy-parameters or use -in1ef / -in=
1new<br>
<br><br>:WARN : QTL-B value eq.=A0=A0 4.97=A0 in Band of energy=A0 -8.32610=
=A0=A0 ATOM=3D=A0 134=A0=A0 L=3D=A0 0<br>:WARN : You should change the E-pa=
rameter in case.in1 or use -in1ef / -in1new switch<br><br><br><br>=A0=A0 QT=
L-B VALUE .EQ.=A0=A0=A0 5.47621=A0=A0 in Band of energy=A0=A0 -8.32606=A0=
=A0 ATOM=3D=A0 134=A0=A0 L=3D=A0 0<br>
<br>However, from case.outputst I would have thought that the L=3D0 states =
of this phosphorus atom would be in the core? I have attempted adjusting th=
e El parameters in case. in1 to adjust to this band energy, but the problem=
returns at a slightly difference band energy.<br clear=3D"all">
<br>In case.in1 for phosphorus I have used:<br>=A0 0.30=A0=A0=A0 4=A0 0=A0=
=A0=A0=A0=A0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br>=
=A01=A0=A0=A0 0.30=A0=A0=A0=A0=A0 0.000 CONT 1<br>=A01=A0=A0 -8.80=A0=A0=A0=
=A0=A0 0.001 STOP 1<br>=A00=A0=A0 -0.79=A0=A0=A0=A0=A0 0.002 CONT 1<br>
=A00=A0=A0 -10.5=A0=A0=A0=A0=A0 0.000 CONT 1<br><br>The default for the L=
=3D0 LO was 0.3.<br><br>Any help as to whether these s-states are real or h=
ow to describe them would be very helpful.<br><br>Many thanks,<br>David Tom=
psett.<br>
--0015175cb5083f48d6049de4b11f--
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