[Wien] Question of bad E(TOP) with no error
Peter Blaha
peter.blaha at tuwien.ac.at
Wed Apr 10 07:26:52 CEST 2024
Hi,
The "crazy" E-top is NOT a problem.
While for very low lying semicore states we expect to find E-top AND
E-bottom (STOP in the corresponding line of case.in1), this is not
necessary for higher states. (CONT in in1). We simply do not search for
E-top much above EF, since this could lead to an E-parameter (expansion
energy of the radial wavefunction) which is higher than EF and thus in
the unoccupied region. Obviously, during scf we are interested on an
accurate description of the OCCUPIED states below EF.
Just one further remark (provided you did not have RMTs above 2.3 in the
original setup with -prec 1):
init_lapw -perc 1 -ecut -7.0 -sp
runsp_lapw -i 1000 -fc 3 -p
save_lapw unrelaxed
runsp_lapw -i 1000 -min -fc 1 -p
save_lapw relaxed
init_lapw -prec 2 -ecut -7.0 -sp -nodstart <----- this would save a lot of cpu time
runsp_lapw -i 1000 -cc 0.0001 -p
-nodstart will not produce a new density, but you would continue with
the already converged one (from the previous runsp_lapw). Only if you
had large spheres (above 2.3), prec 2 will reduce these spheres
automatically and you must start over with dstart since the radial mesh
has been changed.
I am doing a project about KFe2As2 surface.
> After relaxing the surface slab in prec 1, i did a prec 2 calculation with cc 0.0001.
> There is no error in the process, but when i check the scf1up and scf1dn, i found that E(TOP) is not good.
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As1
> :e__0004: OVERALL ENERGY PARAMETER IS 0.0158
> OVERALL BASIS SET ON ATOM IS LAPW
> :E2_0004: E( 2)= 0.0158
> APW+lo
> :E2_0004: E( 2)= -2.3962 E(BOTTOM)= -2.455 E(TOP)= -2.337 0 1 120
> LOCAL ORBITAL
> :E0_0004: E( 0)= 0.4158
> APW+lo
> :E0_0004: E( 0)= -0.8200 E(BOTTOM)= -1.495 E(TOP)= -520.000 3 -1 175
> LOCAL ORBITAL
> :E1_0004: E( 1)= 0.0158
> APW+lo
> :E1_0004: E( 1)= 0.0158
> LOCAL ORBITAL(SECDER)
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As2
> :e__0005: OVERALL ENERGY PARAMETER IS 0.0158
> OVERALL BASIS SET ON ATOM IS LAPW
> :E2_0005: E( 2)= 0.0158
> APW+lo
> :E2_0005: E( 2)= -2.4026 E(BOTTOM)= -2.462 E(TOP)= -2.344 0 1 124
> LOCAL ORBITAL
> :E0_0005: E( 0)= 0.4158
> APW+lo
> :E0_0005: E( 0)= -0.8200 E(BOTTOM)= -1.506 E(TOP)= -520.000 3 -1 175
> LOCAL ORBITAL
> :E1_0005: E( 1)= 0.0158
> APW+lo
> :E1_0005: E( 1)= 0.0158
> LOCAL ORBITAL(SECDER)
>
> Is there any influence to the results? if is,what should i do?
> The structure is 1X1X1 supercell with 25 vacuum in z(for less time),rmt reduced 3%.
>
> init_lapw -perc 1 -ecut -7.0 -sp
> runsp_lapw -i 1000 -fc 3 -p
> save_lapw unrelaxed
> runsp_lapw -i 1000 -min -fc 1 -p
> save_lapw relaxed
> init_lapw -prec 2 -ecut -7.0 -sp
> runsp_lapw -i 1000 -cc 0.0001 -p
>
> in outputst,the As is
>
> As RHFS
>
> FOR SPIN 1 R-MT= 2.12000 R*V= -3.20524 V= -1.51191
> FOR SPIN 2 R-MT= 2.12000 R*V= -2.68025 V= -1.26427
>
> TOTAL CHARGE FOR SPIN 1 : 18.000000000108162
> TOTAL CHARGE FOR SPIN 1 INSIDE SPHERE: 15.842689296044156
> TOTAL CHARGE FOR SPIN 2 : 15.000000000108740
> TOTAL CHARGE FOR SPIN 2 INSIDE SPHERE: 14.639384914097263
> TOTAL CHARGE in sigma FOR SPIN 1 : 0.0000000000000000
> TOTAL CHARGE in sigma FOR SPIN 1 INSIDE SPHERE: 0.0000000000000000
> TOTAL CHARGE in sigma FOR SPIN 2 : 0.0000000000000000
> TOTAL CHARGE in sigma FOR SPIN 2 INSIDE SPHERE: 0.0000000000000000
>
> E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state
> 1S -861.070611 -861.062271 1.00 1.00 1.0000 T
> 2S -109.198830 -109.195361 1.00 1.00 1.0000 T
> 2P* -97.557529 -97.550205 1.00 1.00 1.0000 T
> 2P -94.870103 -94.863015 2.00 2.00 1.0000 T
> 3S -13.958022 -13.947526 1.00 1.00 1.0000 T
> 3P* -10.047612 -10.035593 1.00 1.00 0.9999 T
> 3P -9.678540 -9.666373 2.00 2.00 0.9999 T
> 3D* -2.998617 -2.979436 2.00 2.00 0.9965 F
> 3D -2.945248 -2.925727 3.00 3.00 0.9963 F
> 4S -1.117588 -0.948715 1.00 1.00 0.6527 F
> 4P* -0.448722 -0.278655 1.00 0.00 0.4165 F
> 4P -0.428475 -0.258969 2.00 0.00 0.3984 F
>
> TOTAL CORE-CHARGE: 18.000000
> TOTAL CORE-CHARGE INSIDE SPHERE: 17.999236
> TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000764
>
> TOTAL ENERGY (RYD): -4521.980893
> SUM OF EI:-2.6347206E+03 NUC:-1.0916132E+04 COUL:-7.0407530E+03
> V-XC SPIN 1:-1.1047898E+02 E-XC SPIN 1:-8.4909182E+01
> V-XC SPIN 2:-1.0750097E+02 E-XC SPIN 2:-8.2641601E+01
>
> In addition, in the bulk calulation, the As still has a bad E(TOP).
>
> Looking forward to your reply.
>
> With regards!
>
> Yuyang Xia
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--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at
WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at
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