[Wien] Question of bad E(TOP) with no error

[夏宇阳]

Dear all,
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