[Wien] Question of bad E(TOP) with no error
夏宇阳
harriron at sjtu.edu.cn
Wed Apr 10 10:23:36 CEST 2024
Thanks,
so i need to use -nohdlo in init_lapw and change all of the 0.30 of d to a higher number in file in1.
Is that right?
----- 原始邮件 -----
发件人: "Peter Blaha" <peter.blaha at tuwien.ac.at>
收件人: "wien" <wien at zeus.theochem.tuwien.ac.at>
发送时间: 星期三, 2024年 4 月 10日 下午 3:06:30
主题: Re: [Wien] Question of bad E(TOP) with no error
Hi,
The use of HDLOs gives you the ultimate solution for the total energy
with virtually "exact" (for the given DFT functional) result. However,
HDLOs have not been implemented for all "properties".
For instance, you cannot use HDLOs for optics or for wien2wanner (you
can use, however, one HELO (a LO at higher energy).
Am 10.04.2024 um 08:32 schrieb 夏宇阳:
> Dear Prof.Blaha,
> Thanks for your reply. It really helps me a lot.
>
> Actually,i did the initialization with -nodstart before, and there was an error in the lapw2 calculation later.Now I know the reason.
>
> After plot the DOS and bandstructure of KFe2As2 slabs, i tried to use wien2wannier for it.
>
> I followed the guide step by step and when i do
>
> x wannier90 -up
>
> An error came out. After check the file generated by "x w2w -up", i found that all of the data in "*.mmnup" and the data at the bottom of "*.amnup" are "NaN".
>
> The possible reason for this is in the "*.outputwfup", the LO COEFFICIENT of Fe and As is NaN and "***********"
>
> ATPAR
>
> ATOMIC PARAMETERS FOR Fe1
>
> ENERGY PARAMETERS ARE 0.02 0.02 0.05 0.02 0.02 0.02
>
> L U(R) U'(R) DU/DE DU'/DE NORM-U'
> 0 -0.551142E+00 0.124267E+00 0.109667E+00 0.340139E+00
> 1 0.640043E+00 0.161089E+00 -0.789075E-01 -0.334058E+00
> 2 0.186063E+00 -0.174896E+00 -0.572407E+00 -0.542898E+00
> 3 0.825200E+00 0.874714E+00 -0.593096E-01 -0.306556E+00
> 4 0.950759E+00 0.151315E+01 -0.398060E-01 -0.274852E+00
> 5 0.105105E+01 0.218939E+01 -0.301429E-01 -0.254103E+00
> LO COEFFICIENT: l,A,B,C 0 0.86181 4.33109 0.00000 0.00000
> LO COEFFICIENT: l,A,B,C 0 0.06758 0.00000 0.99586 0.00000
> LO COEFFICIENT: l,A,B,C 1 0.74147 6.01428 0.00000 0.00000
> LO COEFFICIENT: l,A,B,C 1 0.10317 0.00000 0.98454 0.00000
> LO COEFFICIENT: l,A,B,C 2 0.97213 0.31600 0.00000 0.00000
> LO COEFFICIENT: l,A,B,C 2 ************ 0.00000************ 0.00000
> number of rad. functions per L: 3 3 3 2 2 2
>
> ATPAR
>
> ATOMIC PARAMETERS FOR As2
>
> ENERGY PARAMETERS ARE 0.42 0.02 0.02 0.02 0.02 0.02
>
> L U(R) U'(R) DU/DE DU'/DE NORM-U'
> 0 -0.229133E+00 0.708995E+00 0.212786E+00 0.312661E+00
> 1 0.523646E+00 -0.223201E+00 -0.137651E+00 -0.366257E+00
> 2 -0.722238E+00 -0.403473E+00 0.544474E-01 0.338522E+00
> 3 0.867710E+00 0.895087E+00 -0.617087E-01 -0.320081E+00
> 4 0.101233E+01 0.163812E+01 -0.401997E-01 -0.284836E+00
> 5 0.112453E+01 0.241620E+01 -0.300851E-01 -0.262492E+00
> LO COEFFICIENT: l,A,B,C 0 0.97291 1.04766 0.00000 0.00000
> LO COEFFICIENT: l,A,B,C 0 1.87772 0.00000 -0.92893 0.00000
> LO COEFFICIENT: l,A,B,C 1 0.88419 3.36358 0.00000 0.00000
> LO COEFFICIENT: l,A,B,C 1 NaN 0.00000 NaN 0.00000
> LO COEFFICIENT: l,A,B,C 2 0.44520 5.90551 0.00000 0.00000
> LO COEFFICIENT: l,A,B,C 2 0.09624 0.00000 0.97840 0.00000
> number of rad. functions per L: 3 3 3 2 2 2
>
> What cause it? And What should i do next?
>
> Looking forward to your reply.
>
> With redards.
>
> Yuyang Xia
> ----- 原始邮件 -----
> 发件人: "Peter Blaha" <peter.blaha at tuwien.ac.at>
> 收件人: "wien" <wien at zeus.theochem.tuwien.ac.at>
> 发送时间: 星期三, 2024年 4 月 10日 下午 1:26:52
> 主题: Re: [Wien] Question of bad E(TOP) with no error
>
> 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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--
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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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