subject:"\[Wien\] linearization\!"

Re: [Wien] linearization!

2016-04-02 Thread Nacir GUECHI

okay thanks.
 **
Nacir GUECHI
Docteur en Physique du solide.Enseignant-Chercheur à l'université du Dr. Yahia 
FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des surfaces 
et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ 

Le Samedi 2 avril 2016 21h52, Laurence Marks  a 
écrit :
 

 As I said, I suggest NOT using those switches during optimisation. Don't, 
period.On Apr 2, 2016 14:28, "Nacir GUECHI"  wrote:

thanks for reply. i use the package mini; i want know how the file .in1 changes 
when we added the two switches "-in1new N -in1orig" in the case of 
optimization+relaxation processes for 05 volumes. furthermore, i thought to use 
only -in1new N switch after that i changed the energy increment for semi core 
states from its value 0.000 to 0.001 and rerun mini again!!!
best regards.
 **
Nacir GUECHI
Docteur en Physique du solide.Enseignant-Chercheur à l'université duDr. Yahia 
FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des surfaces 
et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/

Le Samedi 2 avril 2016 20h01, Laurence Marks  a écrit 
:


I suggest NOT using -in1new with MSR1a.On Apr 2, 2016 06:01, "Nacir GUECHI" 
 wrote:

Dear wien users.is the switch "-in1new 3 -in1orig"sufficient to do 
optimization+relaxation?or, we use only the switch -in1new3; and after 3 cycles 
we change
the energy increment from its value 0.000 to 0.001 for semi-core states?
with best regards.
**
Nacir GUECHI
Docteur en Physique du solide.Enseignant-Chercheur à l'université du Dr. Yahia 
FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des surfaces 
et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/

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Re: [Wien] linearization!

2016-04-02 Thread Laurence Marks

As I said, I suggest NOT using those switches during optimisation. Don't,
period.
On Apr 2, 2016 14:28, "Nacir GUECHI"  wrote:

> thanks for reply.
>  i use the package mini; i want know how the file .in1 changes when we
> added the two switches "-in1new N -in1orig" in the case of
> optimization+relaxation processes for 05 volumes. furthermore, i thought to
> use only -in1new N switch after that i changed the energy increment for
> semi core states from its value 0.000 to 0.001 and rerun mini again!!!
>
> best regards.
>
>
>
> *** Nacir GUECHI *
> *Docteur en Physique du solide.*
> *Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa
> ,  Algeria (www.univ-media.dz).*
> *Laboratoire d'études des surfaces et interfaces des matériaux solides
> (L.E.S.I.M.S), université Sétif1 (Algeria)*
> *http://laboratoires.univ-setif.dz/L.E.S.I.M.S/
> *
>
>
> Le Samedi 2 avril 2016 20h01, Laurence Marks  a
> écrit :
>
>
> I suggest NOT using -in1new with MSR1a.
> On Apr 2, 2016 06:01, "Nacir GUECHI"  wrote:
>
> Dear wien users.
> is the switch "-in1new 3 -in1orig" sufficient to do
> optimization+relaxation?
> or, we use only the switch -in1new3; and after 3 cycles we change
> the energy increment from its value 0.000 to 0.001 for semi-core states?
>
> with best regards.
>
>
> *** Nacir GUECHI *
> *Docteur en Physique du solide.*
> *Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa
> ,  Algeria (www.univ-media.dz).*
> *Laboratoire d'études des surfaces et interfaces des matériaux solides
> (L.E.S.I.M.S), université Sétif1 (Algeria)*
> *http://laboratoires.univ-setif.dz/L.E.S.I.M.S/
> *
>
>
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>
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Re: [Wien] linearization!

2016-04-02 Thread Nacir GUECHI

thanks for reply. i use the package mini; i want know how the file .in1 changes 
when we added the two switches "-in1new N -in1orig" in the case of 
optimization+relaxation processes for 05 volumes. furthermore, i thought to use 
only -in1new N switch after that i changed the energy increment for semi core 
states from its value 0.000 to 0.001 and rerun mini again!!!
best regards.
 **
Nacir GUECHI
Docteur en Physique du solide.Enseignant-Chercheur à l'université du Dr. Yahia 
FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des surfaces 
et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ 

Le Samedi 2 avril 2016 20h01, Laurence Marks  a 
écrit :
 

 I suggest NOT using -in1new with MSR1a.On Apr 2, 2016 06:01, "Nacir GUECHI" 
 wrote:

Dear wien users.is the switch"-in1new 3 -in1orig"sufficient to do 
optimization+relaxation?or, we use only the switch-in1new3; and after 3 cycles 
we change 
the energy increment from its value 0.000 to 0.001 for semi-core states?
with best regards.
**
Nacir GUECHI
Docteur en Physique du solide.Enseignant-Chercheur à l'université duDr. Yahia 
FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des surfaces 
et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/

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Re: [Wien] linearization!

2016-04-02 Thread Laurence Marks

I suggest NOT using -in1new with MSR1a.
On Apr 2, 2016 06:01, "Nacir GUECHI"  wrote:

> Dear wien users.
> is the switch "-in1new 3 -in1orig" sufficient to do
> optimization+relaxation?
> or, we use only the switch -in1new3; and after 3 cycles we change
> the energy increment from its value 0.000 to 0.001 for semi-core states?
>
> with best regards.
>
>
> *** Nacir GUECHI *
> *Docteur en Physique du solide.*
> *Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa
> ,  Algeria (www.univ-media.dz).*
> *Laboratoire d'études des surfaces et interfaces des matériaux solides
> (L.E.S.I.M.S), université Sétif1 (Algeria)*
> *http://laboratoires.univ-setif.dz/L.E.S.I.M.S/
> *
>
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[Wien] linearization!

2016-04-02 Thread Nacir GUECHI

Dear wien users.is the switch "-in1new 3 -in1orig" sufficient to do 
optimization+relaxation?or, we use only the switch -in1new3; and after 3 cycles 
we change 
the energy increment from its value 0.000 to 0.001 for semi-core states?
with best regards.
**
Nacir GUECHI
Docteur en Physique du solide.Enseignant-Chercheur à l'université du Dr. Yahia 
FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des surfaces 
et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/___
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[Wien] linearization energy

2014-07-23 Thread Yundi Quan

Sir/Madam,
I'm trying to studying band folding (or unfolding) using WIEN2k_13. I
started with Tl in simple cubic structure (one Tl per unit). Then, I doubled
the size of the unit by adopting a fcc structure with two Tls in a primitive
cell labelled as Tl1 and Tl2 in Tl.struct file. Structure file is attached
at the end of the email. The conventional cell became 8 times bigger. In
spite of having exactly the same local environment and the same
initialization conditions. (Both Tls are initialized as having 1\mu_B and
they have the same APW+lo parameters in Tl.in1). It seems that WIEN2k does
something in the first iteration to split the two Tls. In the first
iteration, the total number of valence electrons inside the spheres seems to
be very different for two Tls. And for self-consistent solution, the charges
inside two Tl spheres differ by 0.2.

Is it due to numerical inaccuracy or something more interesting (like the
tendency towards Perierls distortion). The Tl-Tl distance is 10 a.u. (It is
a little large) Structure file is attached.). RKMAX is set to 7.

Thanks.

spin up 
Tl1
:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =   5.7803(RMT=  2.5000
)
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,  D-EG,D-T2G
:QTL001: 0.5824 0.4550 4.7423 0. 0. 0. 0. 1.8970 2.8461
0. 0. 0.
Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low
E-f-low
:EPL001:  0.5807 -0.70720. 10.4.7423 -1.11990.
10.
Q-s-hi  E-s-hiQ-p-hi  E-p-hiQ-d-hi  E-d-hiQ-f-hi  E-f-hi
:EPH001:  0.0001 -0.41270.4553 -0.15550. 10.0.
10.
:POS002: ATOM2 X,Y,Z = 0.5 0.0 0.0  MULT= 1  ZZ= 81.000
Tl2
:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =   5.2759(RMT=  2.5000
)
:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,  D-EG,D-T2G
:QTL002: 0.5404 0.0056 4.7291 0. 0. 0. 0. 1.8915 2.8377
0. 0. 0.
Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low
E-f-low
:EPL002:  0. 10.0. 10.4.7291 -0.79030.
10.
Q-s-hi  E-s-hiQ-p-hi  E-p-hiQ-d-hi  E-d-hiQ-f-hi  E-f-hi
:EPH002:  0.5402 -0.40870.0056 -0.15720. 10.0.
10.

spin down

:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =   5.3418(RMT=  2.5000
)
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,  D-EG,D-T2G
:QTL001: 0.5878 0. 4.7539 0. 0. 0. 0. 1.9006 2.8527
0. 0. 0.
Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low
E-f-low
:EPL001:  0.5876 -0.67410. 10.4.7538 -1.0.
10.
Q-s-hi  E-s-hiQ-p-hi  E-p-hiQ-d-hi  E-d-hiQ-f-hi  E-f-hi
:EPH001:  0.0001 -0.37880. 10.0. 10.0.
10.

:CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE   2 =   5.2806(RMT=  2.5000
)
:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,  D-EG,D-T2G
:QTL002: 0.5391 0. 4.7413 0. 0. 0. 0. 1.8964 2.8453
0. 0. 0.
Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low
E-f-low
:EPL002:  0. 10.0. 10.4.7413 -0.78130.
10.
Q-s-hi  E-s-hiQ-p-hi  E-p-hiQ-d-hi  E-d-hiQ-f-hi  E-f-hi
:EPH002:  0.5391 -0.37850. 10.0. 10.0.
10.

:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =  12.00



Title
F   LATTICE,NONEQUIV.ATOMS:  2225_Fm-3m
MODE OF CALC=RELA unit=ang
 20.451758 20.451758 20.451758 90.00 90.00 90.00
ATOM   1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 2
Tl1NPT=  781  R0=0.0500 RMT=2.5000   Z: 81.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   2: X=0.5000 Y=0. Z=0.
  MULT= 1  ISPLIT= 2
Tl2NPT=  781  R0=0.0500 RMT=2.5000   Z: 81.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  48  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   1
 1 0 0 0.
 0 0-1 0.
 0-1 0 0.
   2
-1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   3
-1 0 0 0.
 0 0-1 0.
 0-1 0 0.
   4
 0 1 0 0.
-1 0 0 0.
 0 0-1 0.
   5
 0 0 1 0.
-1 0 0 0.
 0-1 0 0.
   6
 0 1 0 0.
 1 0 0 0.
 0 0-1 0.
   7
 0 0 1 0.
 1 0 0 0.
 0-1 0 0.
   8
 0 1 0 0.
 0 0-1 0.
-1 0 0 0.
   9
 0 0 1 0.
 0-1 0 0.
-1 0 0 0.
  10
 0 1 0 0.
 0 0-1 0.
 1 0 0 0.
  11
 0 0 1 0.
 0-1 0 0.
 1 0 0 0.
  12
 0-1 0 0.
-1 0 0 0.

[Wien] Linearization energy

2011-07-21 Thread ghulam murtaza

How to calculate linearization energy of a compound or alloy using the
FPLAPW method in the Wien2k code
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[Wien] Linearization of Low-lying s-state

2011-03-07 Thread Peter Blaha

As mentioned by L.Marks, the choice of RMTs might be non-trivial and I also 
doubt that
P with 1.06 bohr ?? is a good choice, but smaller O, bigger P might be better.

Somehow ? you got the P-2s states into your in1 file. It is usually that the 
energies
from lstart are 1-2 Ry lower than what you will have in the scf run.

One would need to see the eigenvalues/charges from the first iteration on.
Did you always have these eigenvalues at -11 (up) and -8 (dn) Ry ?

I would NOT expect such a large spin-splitting for P-2s  !!! ???

Have you checked case.inc ? Are the 2s there ?

I can also see:
 >MATRIX SIZE 9192  WEIGHT= 2.00  PGR:
 >MATRIX SIZE 4988  WEIGHT= 2.00  PGR:
which looks funny !?? because the matrix size differs by a factor of 2.

In any case, with a case.in1
 >0.304  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
 > APW/LAPW)
 >   10.30  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
I'm not surprised that you get P-2s states.

It could be that your calculation is completely spoiled by now ???


Am 07.03.2011 14:44, schrieb David Tompsett:
> Dear All,
>
> I am performing calculations on slabs of the material LiFePO4 using GGA+U in 
> the latest Wien2k release.
>
> To perform min_lapw internal parameter optimisation I reduce the RMT's and 
> use R=1.06 for Phosphorus. This results in a need to reduce the default for 
> energy separation of core
> states to -9.2Ry during lstart. As a result Phosphorus 2p states become part 
> of the valence and need to be treated by a LO. I am having trouble with large 
> QTL-B values regarding
> the L=0 states though.
>
> The energy parameters for phosphorus from case.outputst are:
>
>  P   RHFS
>
>   OCCUPANCYENERGY(RYD) (R4)  (R2) 
>  (R)   (R-1) (R-3)
>
>1S  1.000-1.5314154E+02 5.4020520E-04 1.4448157E-02 
> 1.0359168E-01 1.4648276E+01
>1S  1.000-1.5311976E+02 5.3994095E-04 1.579E-02 
> 1.0357948E-01 1.4649640E+01
>2S  1.000-1.2760822E+01 1.9082408E-01 3.2223815E-01 
> 5.1970457E-01 2.8247951E+00
>2S  1.000-1.2738260E+01 1.8994048E-01 3.2198220E-01 
> 5.1963797E-01 2.8236582E+00
>2P* 1.000-9.1715513E+00 1.9086915E-01 2.9430623E-01 
> 4.8389989E-01 2.7216785E+00
>2P* 1.000-9.1408359E+00 1.8923948E-01 2.9388805E-01 
> 4.8380643E-01 2.7206626E+00
>2P  2.000-9.1041258E+00 1.9405529E-01 2.9690219E-01 
> 4.8614968E-01 2.7052889E+00 6.2902446E+01
>2P  2.000-9.0735022E+00 1.9234866E-01 2.9645480E-01 
> 4.8603999E-01 2.7043227E+00 6.2822412E+01
>3S  1.000-1.0878541E+00 2.9229783E+01 4.1553776E+00 
> 1.8919617E+00 7.2068651E-01
>3S  1.000-8.8775170E-01 3.1604015E+01 4.2438626E+00 
> 1.9036101E+00 7.2402079E-01
>3P* 1.000-4.6442261E-01 7.9415784E+01 6.4475288E+00 
> 2.3215625E+00 5.8248088E-01
>3P* 0.000-2.7621315E-01 1.1443191E+02 7.4136855E+00 
> 2.4614687E+00 5.6064252E-01
>3P  2.000-4.6042138E-01 8.0649286E+01 6.4959005E+00 
> 2.3301759E+00 5.8005227E-01 3.7773200E+00
>3P  0.000-2.7242986E-01 1.1708022E+02 7.4892061E+00 
> 2.4735418E+00 5.5768379E-01 3.5655831E+00
>
> Examples of the low lying states I find in case.output1up and case.output1dn 
> are:
>  From up:
>   K=   0.25000   0.5   0.51
>MATRIX SIZE 9192  WEIGHT= 2.00  PGR:
>   EIGENVALUES ARE:
>  -11.4326572  -11.4326443  -11.4304960  -11.4304836  -11.3548181
>  -11.3548178  -11.3547956  -11.3547954   -7.877   -7.8221979
>   -7.8198177   -7.8197860   -7.8139864   -7.8138903   -7.8117306
>   -7.8116318   -7.8093135   -7.8092692   -7.8073401   -7.8073004
>   -7.7374667   -7.7374653   -7.7373719   -7.7373716   -7.7338651
>   -7.7338636   -7.7337751   -7.7337738   -7.7332502   -7.7332486
>   -7.7329941   -7.7329924   -5.4113446   -5.4113297   -5.4091455
>   -5.4091305   -5.3250955   -5.3250950   -5.3250626   -5.3250622
>
>  From dn:
>   K=   0.12500   0.25000   0.51
>MATRIX SIZE 4988  WEIGHT= 2.00  PGR:
>   EIGENVALUES ARE:
>   -8.5813282   -8.5812344   -8.5638097   -8.5637104   -8.3260488
>   -8.3257490   -8.3242101   -8.3239949   -5.6312550   -5.6309409
>   -5.6112020   -5.6109385   -5.6107774   -5.6105375   -5.6015340
>   -5.6014578   -4.8776979   -4.8773081   -4.8649380   -4.8645429
>   -4.8612661   -4.8609989   -4.8603466   -4.8597815   -4.8473038
>   -4.8470997   -4.8453215   -4.8450239   -4.6260569   -4.6254883
>   -4.6248374   -4.6245754   -4.62391

[Wien] Linearization of Low-lying s-state

2011-03-07 Thread David Tompsett

Dear All,

I am performing calculations on slabs of the material LiFePO4 using GGA+U in
the latest Wien2k release.

To perform min_lapw internal parameter optimisation I reduce the RMT's and
use R=1.06 for Phosphorus. This results in a need to reduce the default for
energy separation of core states to -9.2Ry during lstart. As a result
Phosphorus 2p states become part of the valence and need to be treated by a
LO. I am having trouble with large QTL-B values regarding the L=0 states
though.

The energy parameters for phosphorus from case.outputst are:

P   RHFS

 OCCUPANCYENERGY(RYD) (R4)
(R2)  (R)   (R-1) (R-3)

  1S  1.000-1.5314154E+02 5.4020520E-04 1.4448157E-02
1.0359168E-01 1.4648276E+01
  1S  1.000-1.5311976E+02 5.3994095E-04 1.579E-02
1.0357948E-01 1.4649640E+01
  2S  1.000-1.2760822E+01 1.9082408E-01 3.2223815E-01
5.1970457E-01 2.8247951E+00
  2S  1.000-1.2738260E+01 1.8994048E-01 3.2198220E-01
5.1963797E-01 2.8236582E+00
  2P* 1.000-9.1715513E+00 1.9086915E-01 2.9430623E-01
4.8389989E-01 2.7216785E+00
  2P* 1.000-9.1408359E+00 1.8923948E-01 2.9388805E-01
4.8380643E-01 2.7206626E+00
  2P  2.000-9.1041258E+00 1.9405529E-01 2.9690219E-01
4.8614968E-01 2.7052889E+00 6.2902446E+01
  2P  2.000-9.0735022E+00 1.9234866E-01 2.9645480E-01
4.8603999E-01 2.7043227E+00 6.2822412E+01
  3S  1.000-1.0878541E+00 2.9229783E+01 4.1553776E+00
1.8919617E+00 7.2068651E-01
  3S  1.000-8.8775170E-01 3.1604015E+01 4.2438626E+00
1.9036101E+00 7.2402079E-01
  3P* 1.000-4.6442261E-01 7.9415784E+01 6.4475288E+00
2.3215625E+00 5.8248088E-01
  3P* 0.000-2.7621315E-01 1.1443191E+02 7.4136855E+00
2.4614687E+00 5.6064252E-01
  3P  2.000-4.6042138E-01 8.0649286E+01 6.4959005E+00
2.3301759E+00 5.8005227E-01 3.7773200E+00
  3P  0.000-2.7242986E-01 1.1708022E+02 7.4892061E+00
2.4735418E+00 5.5768379E-01 3.5655831E+00

Examples of the low lying states I find in case.output1up and case.output1dn
are:

[Wien] Linearization of Low-lying s-state

2011-03-07 Thread Laurence Marks

The "below -12.2" comes from what you have at the bottom of case.in1,
so this should not be an issue.

I'm not sure about your low lying states, normally a "WARNING" is just
that. However, I do wonder why you reduced the P so much and not the O
instead. You may also be going a bit too far with this, more normal is
to use a few percent with setrmt and only reduce much more if you run
into problems with overlapping spheres.

2011/3/7 David Tompsett :
> Dear All,
>
> I am performing calculations on slabs of the material LiFePO4 using GGA+U in
> the latest Wien2k release.
>
> To perform min_lapw internal parameter optimisation I reduce the RMT's and
> use R=1.06 for Phosphorus. This results in a need to reduce the default for
> energy separation of core states to -9.2Ry during lstart. As a result
> Phosphorus 2p states become part of the valence and need to be treated by a
> LO. I am having trouble with large QTL-B values regarding the L=0 states
> though.
>
> The energy parameters for phosphorus from case.outputst are:
>
> ??? P?? RHFS
>
>  OCCUPANCY??? ENERGY(RYD) (R4)
> (R2)? (R)?? (R-1) (R-3)
>
> ? 1S? 1.000??? -1.5314154E+02 5.4020520E-04 1.4448157E-02
> 1.0359168E-01 1.4648276E+01
> ? 1S? 1.000??? -1.5311976E+02 5.3994095E-04 1.579E-02
> 1.0357948E-01 1.4649640E+01
> ? 2S? 1.000??? -1.2760822E+01 1.9082408E-01 3.2223815E-01
> 5.1970457E-01 2.8247951E+00
> ? 2S? 1.000??? -1.2738260E+01 1.8994048E-01 3.2198220E-01
> 5.1963797E-01 2.8236582E+00
> ? 2P* 1.000??? -9.1715513E+00 1.9086915E-01 2.9430623E-01
> 4.8389989E-01 2.7216785E+00
> ? 2P* 1.000??? -9.1408359E+00 1.8923948E-01 2.9388805E-01
> 4.8380643E-01 2.7206626E+00
> ? 2P? 2.000??? -9.1041258E+00 1.9405529E-01 2.9690219E-01
> 4.8614968E-01 2.7052889E+00 6.2902446E+01
> ? 2P? 2.000??? -9.0735022E+00 1.9234866E-01 2.9645480E-01
> 4.8603999E-01 2.7043227E+00 6.2822412E+01
> ? 3S? 1.000??? -1.0878541E+00 2.9229783E+01 4.1553776E+00
> 1.8919617E+00 7.2068651E-01
> ? 3S? 1.000??? -8.8775170E-01 3.1604015E+01 4.2438626E+00
> 1.9036101E+00 7.2402079E-01
> ? 3P* 1.000??? -4.6442261E-01 7.9415784E+01 6.4475288E+00
> 2.3215625E+00 5.8248088E-01
> ? 3P* 0.000??? -2.7621315E-01 1.1443191E+02 7.4136855E+00
> 2.4614687E+00 5.6064252E-01
> ? 3P? 2.000??? -4.6042138E-01 8.0649286E+01 6.4959005E+00
> 2.3301759E+00 5.8005227E-01 3.7773200E+00
> ? 3P? 0.000??? -2.7242986E-01 1.1708022E+02 7.4892061E+00
> 2.4735418E+00 5.5768379E-01 3.5655831E+00
>
> Examples of the low lying states I find in case.output1up and case.output1dn
> are:
> From up:
>  K=?? 0.25000?? 0.5?? 0.5??? 1
> ? MATRIX SIZE 9192? WEIGHT= 2.00? PGR:
>  EIGENVALUES ARE:
> ??? -11.4326572? -11.4326443? -11.4304960? -11.4304836? -11.3548181
> ??? -11.3548178? -11.3547956? -11.3547954?? -7.877?? -7.8221979
>  -7.8198177?? -7.8197860?? -7.8139864?? -7.8138903?? -7.8117306
>  -7.8116318?? -7.8093135?? -7.8092692?? -7.8073401?? -7.8073004
>  -7.7374667?? -7.7374653?? -7.7373719?? -7.7373716?? -7.7338651
>  -7.7338636?? -7.7337751?? -7.7337738?? -7.7332502?? -7.7332486
>  -7.7329941?? -7.7329924?? -5.4113446?? -5.4113297?? -5.4091455
>  -5.4091305?? -5.3250955?? -5.3250950?? -5.3250626?? -5.3250622
>
> From dn:
>  K=?? 0.12500?? 0.25000?? 0.5??? 1
> ? MATRIX SIZE 4988? WEIGHT= 2.00? PGR:
>  EIGENVALUES ARE:
>  -8.5813282?? -8.5812344?? -8.5638097?? -8.5637104?? -8.3260488
>  -8.3257490?? -8.3242101?? -8.3239949?? -5.6312550?? -5.6309409
>  -5.6112020?? -5.6109385?? -5.6107774?? -5.6105375?? -5.6015340
>  -5.6014578?? -4.8776979?? -4.8773081?? -4.8649380?? -4.8645429
>  -4.8612661?? -4.8609989?? -4.8603466?? -4.8597815?? -4.8473038
>  -4.8470997?? -4.8453215?? -4.8450239?? -4.6260569?? -4.6254883
>  -4.6248374?? -4.6245754?? -4.6239155?? -4.6237133?? -4.6234791
>  -4.6230319?? -4.6227243?? -4.6219883?? -4.6218599?? -4.6214088
>
> One question is why does the code print?
> ??? 0 EIGENVALUES BELOW THE ENERGY? -12.2
> ?? 
> 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 wo

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