Dear QE Community,
I am attempting to generate a hard PSP for copper (to calculate the electrical
conductivity of pure copper) by including the semi-core states as done in the
atomic code manual. The semi-core states are essential for a correct evaluation
of conductivity.
The spreads are:
s(3S/3S) = 1.000000 <r> = 0.7133 <r2> = 0.5889 r(max) = 0.6112
s(3P/3P) = 1.000000 <r> = 0.7502 <r2> = 0.6671 r(max) = 0.6189
s(3D/3D) = 1.000000 <r> = 1.0470 <r2> = 1.5711 r(max) = 0.5961
s(4S/4S) = 1.000000 <r> = 2.8937 <r2> = 9.8815 r(max) = 2.2428
My input file is:
&INPUT
title='Cu',
zed=29,
config='[Ar] 3d10 4s1',
rel=1,
dft='LDA'
iswitch=3,
nld=3,
rlderiv=2.41,
eminld=-10.0,
emaxld=4.0,
deld=0.01,
/
&INPUTP
pseudotype=2
lloc=0,
! rcloc=1.05
nlcc=.true.
file_pseudopw=‘Cu.UPF',
tm=.true.,
/
3
3P 2 1 6.00 0.00 1.25 1.25 0.0
3D 3 2 10.00 0.00 1.05 1.05 0.0
3S 1 0 2.00 0.00 1.10 1.10 0.0
&TEST
file_pseudo=‘Cu.UPF'
nconf=1
configts(1)='3s2 3p6 3d10 4s1'
ecutmin=50
ecutmax=500
decut=50
/
In the output, I get
n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
1 0 3S 1( 2.00) -8.38991 -8.38991 -0.00000
2 1 3P 1( 6.00) -5.29424 -5.29425 0.00000
3 2 3D 1(10.00) -0.39133 -0.39134 0.00000
2 0 4S 1( 1.00) -0.35756 -0.40614 0.04858 !
The 3S, 3P and 3D match. The last one does not but the manual says it might
not.
The convergence is reached at
Cutoff (Ry) : 200.0
N = 1 N = 2 N = 3
E(L=0) = -8.3893 Ry -0.4061 Ry 0.0005 Ry
E(L=1) = -5.2513 Ry -0.0602 Ry 0.0230 Ry
E(L=2) = -0.2263 Ry 0.0347 Ry 0.0793 Ry
Here 3P and 3D energies are off by 40 and 170mRy. Using P or D as reference
with proper lloc does not improve the energy discrepancy.
And if I use lloc=-1 with rcloc=1.05, I get
n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry)
1 0 3S 1( 2.00) -8.38991 -8.38991 -0.00000
2 1 3P 1( 6.00) -5.29424 -5.29425 0.00000
3 2 3D 1(10.00) -0.39133 -0.39134 0.00000
2 0 4S 1( 1.00) -0.35756 -0.35996 0.00240
4S energies look better. The convergence is reached at
Cutoff (Ry) : 200.0
N = 1 N = 2 N = 3
E(L=0) = -8.3893 Ry -0.3601 Ry 0.0028 Ry
E(L=1) = -5.2512 Ry -0.0567 Ry 0.0232 Ry
E(L=2) = -0.2244 Ry 0.0347 Ry 0.0793 Ry
The 3P and 3D energies are still off by 40 and 170mRy. Changing rcloc from 0.7
to 2.0 (which is too large) does not improve the energy differences for these
states.
It seems that regardless of the choice of lloc, the 3P and 3D energies remain
different.
I have checked the consistency of the derivatives and wave functions but
despite the consistency, phonon calculation with convergence of even 10^-22
results in many negative frequencies not just at Gamma but at many other
q-points.
Is there a trick to making the 3P and 3D energies agree beyond what I have
already tried?
Thank you,
Vahid
Vahid Askarpour
Department of physics and atmospheric science
Dalhousie University
Halifax, NS
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