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<p>Hi,</p>
<p>The "crazy" E-top is NOT a problem. <br>
</p>
<p>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.<br>
</p>
<p>Just one further remark (provided you did not have RMTs above 2.3
in the original setup with -prec 1):</p>
<pre class="moz-quote-pre" wrap="">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</pre>
<p></p>
<p><span style="white-space: pre-wrap">
</span></p>
<p><span style="white-space: pre-wrap">-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.</span></p>
<p><span style="white-space: pre-wrap">
</span></p>
<p><span style="white-space: pre-wrap">I am doing a project about KFe2As2 surface.</span></p>
<blockquote type="cite"
cite="mid:1180195324.5390750.1712717572497.JavaMail.zimbra@sjtu.edu.cn">
<pre class="moz-quote-pre" wrap="">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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</pre>
</blockquote>
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