[Wien] How to select the appropriate nband in hybrid functionals calculations

[Yifan Ding]

Dear Prof. Tran and Prof. Abo,


Thank you very much for your kindly reply.


The 4*4*1 supercell (including 64 atoms) I want to calculate is really large. 
When I set the h-BN monolayer 3*3*1 supercell including 36 atoms, the 
calculation can be successfully completed.


At present, I am doing a calculation of 3*3*1 supercell, and the SCF is running 
HF in parallel mode. I ssh to the computing node and use the command 'top' to 
query the following information:


  PID USER      PR  NI  VIRT  RES  SHR 
S %CPU %MEM    TIME+  COMMAND


15914 yurc      20   0 2681m 2.6g  916 R 
100.0  4.1 953:27.35 hfc              
                      
                      
                      
                      
    
  350 root      39  19     0  
  0    0 R 99.9  0.0  5128682h kipmi0    
                      
                      
                      
                      
            
15789 yurc      20   0 2682m 2.6g  824 R 
99.9  4.1 953:27.78 hfc              
                      
                      
                      
                      
     
15820 yurc      20   0 2682m 2.6g  916 R 
99.9  4.1 953:27.85 hfc              
                      
                      
                      
                      
     
15882 yurc      20   0 2681m 2.6g  916 R 
99.9  4.1 953:27.38 hfc              
                      
                      
                      
                      
     
15851 yurc      20   0 2682m 2.6g  904 R 
99.6  4.1 953:27.47 hfc   


The above five "yurc" are my user names, and it seems that there is no problem 
with memory usage.  I didn't use MPI parallel calculations in 3*3*1 
supercell or 4*4*1 supercell calculations, and all calculations are k-point 
parallel. For the 3*3*1 supercell, the total number of k points is 9, and there 
are 5 k points in the case.klist_ibz file.


Back to the 4*4*1 supercell calculations with "Error in Parallel HF", although 
I set nx = 1, ny = 1, nz = 1 for the reduced k-mesh, because the total k points 
are 10, the number of k points displayed by case.klist_ibz is 5. In 4*4*1 
supercell calculations with "Error in Parallel HF", the number of nodes is 1 
and the number of cores is 5. Setting -ec 0.6 is indeed very rough, because the 
value of nband will affect the energy range of DOS, but choosing a large nband 
will make the hybrid functional calculation very slow. I want to quickly 
calculate and judge the upper limit of the energy window of DOS by setting 
different nband, and finally choose the appropriate nband to get DOS of -20 eV 
~ 20 eV. In order to complete SCF faster, I used -redklist. Therefore, I set 
"run_lapw -hf -redklist -ec 0.6 -p -i 999 > output.log" in 4*4*1 supercell 
calculations.  


I am very grateful to the two professors for your enthusiastic help and help me 
find the questions and answers I didn't found in the mailing list. 


I found out from the installation folder that the version information of Wien2k 
I used is WIEN2k_14.2 (Release 15/10/2014). Because I use the public 
supercomputer of the Institute of Physics, I found on the network that using 
the command "grep hf /var/log/syslog" seems to require root, and I don't have 
permission. At present, many people are using the WIEN2k_14.2 in our institute. 
If there is a chance later, I will try to upgrade it.___
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[Wien] How to select the appropriate nband in hybrid functionals calculations

[Yifan Ding]

Dear Prof. Fabien??


Thank you very much for reading and helping to solve my question.


I opened the file output.log, and there was only one line in it:


>   stop error


I found the output.log file for a previous successful example of hybrid 
functional computation, which shows the following:


ec cc and fc_conv 0 1 1
in cycle 2    ETEST: .91766722   CTEST: .0349624
ec cc and fc_conv 0 1 1
in cycle 3    ETEST: .519013165000   CTEST: .0400105
ec cc and fc_conv 1 1 1


>   stop___
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[Wien] error in hybrid functional calculations

[Yifan Ding]

Dear Wien2k developers??


I want to ask a question about the calculation error of hybrid functional by 
email. I am very sorry that I wrote the wrong name of the question. It appeared 
in "How to select the appropriate nband in hybrid functionals calculations" 
(http://zeus.theochem.tuwien.ac.at/pipermail/wien/2021-May/031708.html). ___
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[Wien] How to select the appropriate nband in hybrid functionals calculations

[Yifan Ding]

-r-- 1 yurc users 12 May 13 04:48 hf_3.error
-rw-r--r-- 1 yurc users 12 May 13 04:48 hf_2.error
-rw-r--r-- 1 yurc users 12 May 13 04:48 hf_1.error


The content of hf.error is:
**  Error in Parallel HF
**  testerror: Error in Parallel HF


And the content of file from hf_1.error to hf_5.error is:
error in hf


Thank you again for reading my question. Any suggestions are welcome??



Yifan Ding

Institute of Physics, Chinese Academy of Science (CAS)
Address: No.8 Zhongguancun South 3rd Street, Haidian District, Beijing
100190 China
E-mail: yfd...@iphy.ac.cn___
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[Wien] How to select the appropriate nband in hybrid functionals calculations

[Yifan Ding]

Dear Prof. Blaha??


Thank you very much for your kindly reply.


While browsing previous discussions, I noticed that the DOS energy range of 
LDA/GGA calculation is determined by case.in1, and the DOS energy range of 
hybrid functional calculation has nothing to do with case.in1, but is related 
to 
nband(http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-September/019859.html).
 I used 8*8 k points in YS-PBE0 calculation, which is the same as that in PBE 
calculation. This setting does cause the calculation to be too slow. I 
understand the method you introduced to select nbands. I will follow your 
instruction and try it, and thank you again for your detailed explanation.___
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[Wien] [SPAM?] How to select the appropriate nband in hybrid functionals calculations

[Yifan Ding]

Dear Wien2k developers??


When YS-PBE0 is used to calculate the DOS of pristine h-BN, the problem I 
encounter is that I don't know how to select the appropriate nband to obtain 
the DOS of energy window -20 eV ~ 20 eV.


At first, I calculated the DOS of pristine h-BN using PBE96. The emin and emax 
in case.in1 file are -9.0 and 2.5, respectively. I can easily get the DOS of 
-20 eV ~ 20 eV that I need. Then I executed init_hf_lapw, and I set nband in 
case.inhf file to 14 ( the number of occupied bands plus one) according to the 
following contents in case.scf


:BAN1:   1   -1.024214   -0.744172  
2.
:BAN2:   2   -1.013037   -0.743874  
2.
:BAN3:   3   -0.370466   -0.032709  
2.
:BAN4:   4   -0.368369    0.033611  
2.
:BAN5:   5   -0.240838    0.187128  
2.
:BAN6:   6   -0.240784    0.187128  
2.
:BAN7:   7   -0.006555    0.283584  
2.
:BAN8:   8    0.032524    0.287635  
2.
:BAN9:   9    0.598642    0.890756  
0.
:BAN00010:  10    0.625260    1.041091  0.
:BAN00011:  11    0.874243    1.203608  0.
:BAN00012:  12    1.014159    1.265192  0.
:BAN00013:  13    1.122810    1.303539  0.
        Energy to separate low and high energystates:  
 -0.42047


:NOE  : NUMBER OF ELECTRONS          =  
16.000


:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.2876346466
:GMA  : POTENTIAL AND CHARGE CUT-OFF  12.00 Ry**.5



Meanwhile, other contents of the case.inhf file are set to YS-PBE0 for 
calculation. When I executed run_lapw -hf and finished the DOS calculation, I 
found that the energy window maximum of DOS can only reach 13.42366 eV, 
but emin and emax in the case.in1 file are still -9.0 and 2.5. I noticed that 
first three lines of case.dos1ev in PBE96 calculations show:


#  BAND   28          
#EF=   0.0     NDOS= 3     NENRG= 
1750    Gaussian bradening: 0.01600
# ENERGY  total-DOS        1:total      
  2:total   



Therefore, I changed the nband of case.inhf file in YS-PBE0 calculation to 28, 
and finally successfully calculated the density of States of -20 eV ~ 20 eV 
that I needed. Because the structure of h-BN is very simple, when I increase 
nband from 14 to 28, the increase of calculation time is not particularly 
obvious.


When I need to calculate the DOS of h-BN with defects, I set 3*3*1 
supercell. At this time, nband obtained from case.scf and nband obtained 
from case.dos1ev are 79 and 910, respectively. I guess that when 79 is used, 
the complete density of States of -20 eV ~ 20 eV cannot be obtained, and when 
910 is used, the calculation time cannot be tolerated. Is there a better 
solution to this situation?



Any comments would be highly appreciated. Thanks in advance!___
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[Wien] Which kind of k-points should be set to have the same number for structural optimization

[Yifan Ding]

Dear Prof. Blaha,


I will follow your instructions. Thank you very much!


Ding___
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[Wien] Which kind of k-points should be set to have the same number for structural optimization

[Yifan Ding]

By doing structural optimization ([4] VARY B/A RATIO with CONSTANT VOLUME and 
C/A (orthorh lattice)), I found that when 11 different structures were set 
(vary B/A ratio: -5%,-4%,-3%,-2%,-1%, 0, 1%, 2%, 3%, 4%, 5%), the same number 
of total k-points in full BZ caused different the number of k-points in the IBZ 
and the multiplication of the three integers at the first line of case.klist.


For example, in my work,
if the change of B/A equals 0, 300 k-points in full BZ produce 6*6*7 k-points 
and 72 k-points in the IBZ; 
if the change of B/A equals 1%, 300 k-points n full BZ produce 6*6*8 k-points 
and 72 k-points in the IBZ; 
if the change of B/A equals 4%, 300 k-points n full BZ produce 6*5*8 k-points 
and 60 k-points in the IBZ; 


The number of k-points should be kept consistent in order to compare the energy 
of the structure of different B/A ratio change. My question is, Which parameter 
should be guaranteed to be the same ? (1) the total number of total k-points in 
full BZ; (2) the number of k-points in the IBZ; (3) the multiplication of the 
three integers at the first line of case.klist.


Thanks in advance! Any comments will be much appreciated.___
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Re: [Wien] Questions about difference electron density map

[Ding Peng]

Dear Dr Fabien Tran,

Thank you very much for your very clear explanation. Then all my confusions
have been cleared.

Ding

On Mon, 4 May 2020 at 11:24 pm, Tran, Fabien 
wrote:

> The way lstart works to generate case.sigma may be a bit confusing. The
> Ecut asked by lstart does not matter for case.sigma. Ecut is used to
> separate the core electrons from the others (semicore and valence) during
> the SCF calculation. In order to generate case.sigma with selected
> (semicore/valence) orbitals, you need to replace N by P in case.inst (not
> in case.inst_sigma) next to the selected orbitals and execute "x lstart"
> without -sigma. "x lstart -sigma" is used to generate case.sigma with all
> semicore/valence orbitals without having to replace all N by P in case.inst.
>
>
>
> --
> *From:* Wien  on behalf of Ding
> Peng 
> *Sent:* Monday, May 4, 2020 2:46 PM
>
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Questions about difference electron density map
>
> Dear Dr Fabien Tran,
>
> Thank you very much for your feedback. This is very helpful and solve my
> puzzle that confused me for a long time. I ask this question because I am
> not sure if my calculation on the difference charge density on CeB6 is
> correct.
>
> I'm still a bit confused about the superposed valence electron density. In
> the calculation of difference charge density, firstly I did "x lapw2" with
> Emin to separate the semi-core and valence state. Then I did x lstart
> -sigma. I'm not sure if the value of Ecut for this step should be the same
> as the one in the DFT initialisation step (i.e. set the Ecut to separate
> the core-state and the valence to avoid the core charge leaks out of
> MT-sphere). However, the valence electrons defined in the DFT
> initialisation step is not the same as the ones intrinsically defined by
> the chemists. For the case of CeB6, the valence electrons in chemistry are
> 4f, 5d and 6s electrons. This is different from the ones in the DFT
> initialisation step since we have to truncate 5s, 5p and sometimes 4d as
> well (i.e. treat them as the valence electrons) to avoid the charge leaks
> out of MT-sphere.
>
> So my question is: does this mean I should not use the "default valence
> states" module and have to turn to the "non-default valence states" module
> in the function of "electron density plots", and manually set 5s, 5p and 4d
> as core states to calculate the superposed atomic charge densities?
>
> If I follow this process, then I found an another problem, in the file
> lstart.def, the file case.inst replaced case.inst_sigma. But as Prof Peter
> Blaha had suggested (if my understanding of his words is correct), both
> case.inst and case.inst_sigma should be presented in lstart.def. Does that
> mean I should manually change included file names in lstart.def (add both
> "case.inst_sigma" and "case.inst" in it)?
>
> Many thanks and sorry for asking so many questions, which may seem to be
> silly.
>
> Ding
>
> On 4 May 2020, at 7:26 pm, Tran, Fabien  wrote:
>
> Hi,
> Ideally, the integrated density difference should be zero, but due to
> numerical imprecision it won't be exactly the case. Since I don't know
> exactly what you want to do and the procedure you want to follow, it's
> difficult to give you more advice. Just be aware of two things:
> 1) Integrating accurately a quantity generated from lapw5 (uniform 3D
> grid) is difficult (or maybe impossible), because  the grid close to the
> nuclei (where the density is very spiky) needs to be extra dense.
> But, this should not be a problem for a density difference because the
> spikes of the two densities should cancel such that the difference can be
> integrated easily.
> 2) There is no particular problem at the edge of the cell. But, by
> integrating one should not count twice the same points: those which are on
> the opposite planes of the cell.
> ​
> --
> *From:* Wien  on behalf of Ding
> Peng 
> *Sent:* Monday, May 4, 2020 12:45 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Questions about difference electron density map
>
> Dear Dr Fabien Tran,
>
> I had tried your suggestions and it indeed has worked. The difference
> charge density map looks reasonable. Many thanks for that!
>
> Can I ask you a question that if the net difference charge density in the
> unit cell (i.e. summation of the difference charge densities within the 3D
> unit cell) has to be zero? Because I know the errors introduced by the
> density samplings may be presented in LAPW5, especially at the edge of the
> unit cell. Also 

Re: [Wien] Questions about difference electron density map

[Ding Peng]

Dear Dr Fabien Tran,

Thank you very much for your feedback. This is very helpful and solve my puzzle 
that confused me for a long time. I ask this question because I am not sure if 
my calculation on the difference charge density on CeB6 is correct. 

I'm still a bit confused about the superposed valence electron density. In the 
calculation of difference charge density, firstly I did "x lapw2" with Emin to 
separate the semi-core and valence state. Then I did x lstart -sigma. I'm not 
sure if the value of Ecut for this step should be the same as the one in the 
DFT initialisation step (i.e. set the Ecut to separate the core-state and the 
valence to avoid the core charge leaks out of MT-sphere). However, the valence 
electrons defined in the DFT initialisation step is not the same as the ones 
intrinsically defined by the chemists. For the case of CeB6, the valence 
electrons in chemistry are 4f, 5d and 6s electrons. This is different from the 
ones in the DFT initialisation step since we have to truncate 5s, 5p and 
sometimes 4d as well (i.e. treat them as the valence electrons) to avoid the 
charge leaks out of MT-sphere.

So my question is: does this mean I should not use the "default valence states" 
module and have to turn to the "non-default valence states" module in the 
function of "electron density plots", and manually set 5s, 5p and 4d as core 
states to calculate the superposed atomic charge densities? 

If I follow this process, then I found an another problem, in the file 
lstart.def, the file case.inst replaced case.inst_sigma. But as Prof Peter 
Blaha had suggested (if my understanding of his words is correct), both 
case.inst and case.inst_sigma should be presented in lstart.def. Does that mean 
I should manually change included file names in lstart.def (add both 
"case.inst_sigma" and "case.inst" in it)?

Many thanks and sorry for asking so many questions, which may seem to be silly.

Ding

> On 4 May 2020, at 7:26 pm, Tran, Fabien  wrote:
> 
> Hi,
> Ideally, the integrated density difference should be zero, but due to 
> numerical imprecision it won't be exactly the case. Since I don't know 
> exactly what you want to do and the procedure you want to follow, it's 
> difficult to give you more advice. Just be aware of two things:
> 1) Integrating accurately a quantity generated from lapw5 (uniform 3D grid) 
> is difficult (or maybe impossible), because  the grid close to the nuclei 
> (where the density is very spiky) needs to be extra dense. But, this should 
> not be a problem for a density difference because the spikes of the two 
> densities should cancel such that the difference can be integrated easily.
> 2) There is no particular problem at the edge of the cell. But, by 
> integrating one should not count twice the same points: those which are on 
> the opposite planes of the cell.
> ​
> From: Wien  on behalf of Ding Peng 
> 
> Sent: Monday, May 4, 2020 12:45 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Questions about difference electron density map
>  
> Dear Dr Fabien Tran,
> 
> I had tried your suggestions and it indeed has worked. The difference charge 
> density map looks reasonable. Many thanks for that!
> 
> Can I ask you a question that if the net difference charge density in the 
> unit cell (i.e. summation of the difference charge densities within the 3D 
> unit cell) has to be zero? Because I know the errors introduced by the 
> density samplings may be presented in LAPW5, especially at the edge of the 
> unit cell. Also it can be affected by how many points are used to sample the 
> grid-segment of the unit cell when using lapw5. I don't know if this sampling 
> issue will affect the correctness of the charge density as well as the net 
> difference charge density in the unit cell.
> 
> Many thanks,
> Ding
> 
> 
> 
>> On 3 May 2020, at 2:50 am, Tran, Fabien > <mailto:fabien.t...@tuwien.ac.at>> wrote:
>> 
>> If I'm not wrong (I have never tried this combination of keywords), you can 
>> do that by specifying
>> DIFF ADD
>> at the 6th line of case.in5(c). See Sec. 8.14.3 of the user's guide for 
>> explanation.​
>> 
>> From: Wien > <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of Ding Peng 
>> mailto:ding.p...@monash.edu>>
>> Sent: Saturday, May 2, 2020 6:41 PM
>> To: A Mailing list for WIEN2k users
>> Subject: Re: [Wien] Questions about difference electron density map
>>  
>> Dear Dr Fabien Tran,
>> 
>> Thanks for your reply. Very clear explanation as it is always.
>> 
>> I got another question about the difference charge density calculation.
>> For magnetic materials

Re: [Wien] Questions about difference electron density map

[Ding Peng]

Dear Dr Fabien Tran,

I had tried your suggestions and it indeed has worked. The difference charge 
density map looks reasonable. Many thanks for that!

Can I ask you a question that if the net difference charge density in the unit 
cell (i.e. summation of the difference charge densities within the 3D unit 
cell) has to be zero? Because I know the errors introduced by the density 
samplings may be presented in LAPW5, especially at the edge of the unit cell. 
Also it can be affected by how many points are used to sample the grid-segment 
of the unit cell when using lapw5. I don't know if this sampling issue will 
affect the correctness of the charge density as well as the net difference 
charge density in the unit cell.

Many thanks,
Ding



> On 3 May 2020, at 2:50 am, Tran, Fabien  wrote:
> 
> If I'm not wrong (I have never tried this combination of keywords), you can 
> do that by specifying
> DIFF ADD
> at the 6th line of case.in5(c). See Sec. 8.14.3 of the user's guide for 
> explanation.​
> 
> From: Wien  on behalf of Ding Peng 
> 
> Sent: Saturday, May 2, 2020 6:41 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Questions about difference electron density map
>  
> Dear Dr Fabien Tran,
> 
> Thanks for your reply. Very clear explanation as it is always.
> 
> I got another question about the difference charge density calculation.
> For magnetic materials (including ferromagnetic, anti ferromagnetic or 
> quadrupolar-antiferromagntic materials etc.), what I can think of to 
> calculate the difference charge density is 
> 
> 1) calculate the valence charge density (option “rho”) for spin-up electrons 
> (x lapw5 -up)
> 
> 2) calculate the valence charge density (Option “rho” for spin-down electrons 
> (x lapw5 -dn)
> 
> 3) sum 1 and 2 and subtract them by the superposed atomic valence densities 
> (option “Over”.
> 
> 
> Can I ask if this is correct way to do the calculation of the difference 
> charge density for magnetic materials? and also if there is an automatic 
> option to directly calculate it in Wien2k “, just like option “Diff” for 
> non-magnetic materials ?
> 
> Many thanks,
> Ding
> 
> On Sun, 3 May 2020 at 12:16 am, Tran, Fabien  <mailto:fabien.t...@tuwien.ac.at>> wrote:
> As I already said in my previous email, the last column is the occupancy.
> An occupancy of zero means that the corresponding band is not included
> in the valence electron density (stored case.clmval, that is used for 
> plotting).
> "Energy to separate semicore and valence states​" seems to be a prediction
> of what it means.
> 
> 
> From: Wien  <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of Ding Peng 
> mailto:ding.p...@monash.edu>>
> Sent: Saturday, May 2, 2020 5:23 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Questions about difference electron density map
>   
> Dear Dr Fabien Tran,
> 
> 
> Thanks for your reply. Actually, I set the Emin as -0.2 Ry, which means I 
> discarded the states that are below -0.2 Ry. Could I ask you if the last 
> number of the "band lines" is the occupancy?  If it is 0.000D+00 (double 
> precision of 0), does  it mean that the corresponding band is included as the 
> valence state? Also I noticed there is a line "Energy to separate semicore 
> and valence states: -3.971792594507138E-002". Could  I ask if the value 
> "-3.971792594507138E-002" in this line the predicted Emin by Wien2k?
> 
> 
> Sorry for asking so many questions in this email.
> 
> 
> Best regards,
> Ding
> 
> 
> 
> On 2 May 2020, at 10:12 pm, Tran, Fabien  <mailto:fabien.t...@tuwien.ac.at>> wrote:
> 
> 
> 
> From your output2, we can see that you discarded the states that are below 
> -0.3 Ry
> 
> 
> 
> (the occupancy in the last column is zero for them) to calculate the electron 
>  density.
> You have to check that the number of remaining electrons used to calculate the
> valence electron density is the same as the number of electrons obtained from 
> lstart to
> create the valence electron density from superimposed ​atomic  densities.
> 
> 
> 
> From: Wien  <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>  on behalf of Ding Peng 
> mailto:ding.p...@monash.edu>>
> Sent: Saturday, May 2, 2020 1:11 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Questions about difference electron density map
>   
> 
> 
> 
> 
> Dear Prof Peter Blaha and other WIEN2k experts,
> 
>   
> 
> Many thanks for your advice. Your explanation is very clear and I can 
> understand most of them. But I still get some questions to ask:
> 
> 
> 
&g

Re: [Wien] Questions about difference electron density map

[Ding Peng]

Dear Dr Fabien Tran,

Thanks for your reply. Very clear explanation as it is always.

I got another question about the difference charge density calculation.
For magnetic materials (including ferromagnetic, anti ferromagnetic or
quadrupolar-antiferromagntic materials etc.), what I can think of to
calculate the difference charge density is

1) calculate the valence charge density (option “rho”) for spin-up
electrons (x lapw5 -up)

2) calculate the valence charge density (Option “rho” for spin-down
electrons (x lapw5 -dn)

3) sum 1 and 2 and subtract them by the superposed atomic valence densities
(option “Over”.


Can I ask if this is correct way to do the calculation of the difference
charge density for magnetic materials? and also if there is an automatic
option to directly calculate it in Wien2k “, just like option “Diff” for
non-magnetic materials ?

Many thanks,
Ding

On Sun, 3 May 2020 at 12:16 am, Tran, Fabien 
wrote:

> As I already said in my previous email, the last column is the occupancy.
> An occupancy of zero means that the corresponding band is not included
> in the valence electron density (stored case.clmval, that is used for
> plotting).
> "Energy to separate semicore and valence states​" seems to be a prediction
> of what it means.
>
>
> From: Wien  on behalf of Ding
> Peng 
> Sent: Saturday, May 2, 2020 5:23 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Questions about difference electron density map
>
> Dear Dr Fabien Tran,
>
>
> Thanks for your reply. Actually, I set the Emin as -0.2 Ry, which means I
> discarded the states that are below -0.2 Ry. Could I ask you if the last
> number of the "band lines" is the occupancy?  If it is 0.000D+00
> (double precision of 0), does  it mean that the corresponding band is
> included as the valence state? Also I noticed there is a line "Energy to
> separate semicore and valence states: -3.971792594507138E-002". Could  I
> ask if the value "-3.971792594507138E-002" in this line the predicted Emin
> by Wien2k?
>
>
> Sorry for asking so many questions in this email.
>
>
> Best regards,
> Ding
>
>
>
> On 2 May 2020, at 10:12 pm, Tran, Fabien  wrote:
>
>
>
> From your output2, we can see that you discarded the states that are below
> -0.3 Ry
>
>
>
> (the occupancy in the last column is zero for them) to calculate the
> electron  density.
> You have to check that the number of remaining electrons used to calculate
> the
> valence electron density is the same as the number of electrons obtained
> from lstart to
> create the valence electron density from superimposed ​atomic  densities.
>
>
>
> From: Wien   on behalf of Ding
> Peng 
> Sent: Saturday, May 2, 2020 1:11 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Questions about difference electron density map
>
>
>
>
>
> Dear Prof Peter Blaha and other WIEN2k experts,
>
>
>
> Many thanks for your advice. Your explanation is very clear and I can
> understand most of them. But I still get some questions to ask:
>
>
>
>
>
> By following your advices, I've checked the band ranges in output2 and
> they are :
>
>  ​
>
>  Compared to the information in case.scf1, I was thinking the Emin should
> be set slightly above  the energy band 10, which is from -0.3524 to -0.2916
> (please correct me if I'm wrong). Does that mean the Emin of the whole
> valence electrons should be set slightly above Emax of energy band 10,
> which is -0.2916?
>
>
> Many thanks,
> Ding​___
> Wien  mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH  the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
> ___
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> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
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Re: [Wien] Questions about difference electron density map

[Ding Peng]

Dear Dr Fabien Tran,

Thanks for your reply. Actually, I set the Emin as -0.2 Ry, which means I 
discarded the states that are below -0.2 Ry. Could I ask you if the last number 
of the "band lines" is the occupancy?  If it is 0.000D+00 (double precision 
of 0), does it mean that the corresponding band is included as the valence 
state? Also I noticed there is a line "Energy to separate semicore and valence 
states: -3.971792594507138E-002". Could I ask if the value 
"-3.971792594507138E-002" in this line the predicted Emin by Wien2k?

Sorry for asking so many questions in this email.

Best regards,
Ding

> On 2 May 2020, at 10:12 pm, Tran, Fabien  wrote:
> 
> From your output2, we can see that you discarded the states that are below 
> -0.3 Ry
> (the occupancy in the last column is zero for them) to calculate the electron 
> density.
> You have to check that the number of remaining electrons used to calculate the
> valence electron density is the same as the number of electrons obtained from 
> lstart to
> create the valence electron density from superimposed ​atomic densities.
> 
> From: Wien  <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of Ding Peng 
> mailto:ding.p...@monash.edu>>
> Sent: Saturday, May 2, 2020 1:11 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Questions about difference electron density map
>  
> Dear Prof Peter Blaha and other WIEN2k experts,
>  
> Many thanks for your advice. Your explanation is very clear and I can 
> understand most of them. But I still get some questions to ask:
> 
> By following your advices, I've checked the band ranges in output2 and they 
> are :
>  ​
>  Compared to the information in case.scf1, I was thinking the Emin should be 
> set slightly above the energy band 10, which is from -0.3524 to -0.2916 
> (please correct me if I'm wrong). Does that mean the Emin of the whole 
> valence electrons should be set slightly above Emax of energy band 10, which 
> is -0.2916? 
> 
> Many thanks,
> Ding​
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien 
> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html 
> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>

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Re: [Wien] Questions about difference electron density map

[Ding Peng]

Dear Prof Peter Blaha and other WIEN2k experts,

Many thanks for your advice. Your explanation is very clear and I can
understand most of them. But I still get some questions to ask:
By following your advices, I've checked the band ranges in output2 and they
are :

Parts of
output2
 Bandranges (emin - emax) and occupancy:
band   1   -6.9938079252   -6.9938068925  0.00D+00
band   2   -6.9938078129   -6.9938067789  0.00D+00
band   3   -6.9938075730   -6.9938067050  0.00D+00
band   4   -6.9922185272   -6.9922171063  0.00D+00
band   5   -6.9922181557   -6.9922169918  0.00D+00
band   6   -1.8334038234   -1.8299238783  0.00D+00
band   7   -0.5941215608   -0.5602216598  0.00D+00
band   8   -0.5816946085   -0.5557101544  0.00D+00
band   9   -0.5751014423   -0.5522058796  0.00D+00
band  10   -0.3523559948   -0.2915563417  0.00D+00
band  110.01028207410.1817704795  0.10D+01
band  120.05684588490.2210156808  0.10D+01
band  130.05954223910.2450134176  0.10D+01
band  140.25491686420.4253204770  0.10D+01
band  150.29597042880.4580082799  0.10D+01
band  160.29597042880.5242514698  0.10D+01
band  170.46176207610.6404131757  0.10D+01
band  180.50095619530.6404131757  0.10D+01
band  190.52540294320.6639874358  0.10D+01
band  200.65374703240.8122537757  0.797587D+00
band  210.76734714940.8165161597  0.173604D+00
band  220.76734715010.8198106031  0.288073D-01
band  230.81789091300.8291818636  0.132733D-05
band  240.81838799860.8332577081  0.540254D-06
band  250.81995230930.8399415204  0.118161D-06
band  260.82070160060.8472810193  0.126056D-07
band  270.84194226381.0643898132  0.106408D-11
band  280.87059207511.0643898132  0.134771D-18
band  290.91633690861.0782104048  0.548461D-28
band  300.95318019871.0815012496  0.441451D-36
band  310.97433401401.0989292747  0.368350D-41
band  321.02157047711.1835437911  0.656471D-51
band  331.06194109411.2660369506  0.104602D-59
band  341.07107508311.3480206869  0.821212D-62
band  351.15060508651.3510053898  0.581976D-79
band  361.24795997051.3842653024  0.426690-100
band  371.30082647651.4541416473  0.475526-112
band  381.32991861291.5361870335  0.224981-118
band  391.36951047721.6935789032  0.566326-127
band  401.42225305691.6935789033  0.582576-138
band  411.42225305691.7479839170  0.199634-138
band  421.48936567391.8477650284  0.159998-152
band  431.53211598061.8542669965  0.277803-162
band  441.53211598071.178555  0.277798-162
band  451.72053428601.9773592650  0.101492-202
band  461.73878936401.9830659978  0.110619-206
band  471.85788799471.9842039715  0.162499-232
band  481.91417413592.1423257410  0.197786-244
band  491.99128889852.1504448218  0.164223-261
band  502.02130871002.2245846366  0.494312-268
band  512.07760211292.2517009300  0.394027-280
band  522.13427470502.2915972500  0.147580-292
band  532.18844040342.2897770771  0.440079-304
band  542.22270458132.2925611935  0.00D+00
band  552.23546760162.2928884066  0.00D+00

 eseper below EF  0.500
 eseper minimum gap  5.000E-002
 qtlsave setting: 1
 Energy to separate semicore and valence states: -3.971792594507138E-002

:NOE  : NUMBER OF ELECTRONS  =  40.000

:FER  : F E R M I - ENERGY(FERMI-SM.)=   0.7942672487
 wmist   19.77898
 FORCE-CALCULATION: T
--

Compared to the information in case.scf1, I was thinking the Emin should be
set slightly above the energy band 10, which is from -0.3524 to -0.2916
(please correct me if I'm wrong). Does that mean the Emin of the whole
valence electrons should be set slightly above Emax of energy band 10,
which is -0.2916?

Many thanks,
Ding

On Mon, 27 Apr 2020 at 16:25, Peter Blaha 
wrote:

> For a difference density it is of course necessary that you treat the
> same states in the solids and in the atom.
> While in an atom this is fairly simple, because each state is classified
> by n,l,m (or kappa), for the solid we are missing the "n". We know
> easily the "l" (s,p,d,f),

Re: [Wien] Questions about the difference charge density in the Ti core

[Ding Peng]

Dear Dr Fabien Tran,

Thanks for your reply. Your explanation is very clear and helpful!

Ding

On Sat, 2 May 2020 at 18:49, Tran, Fabien  wrote:

> Hi,
>
> The valence orbitals can also extend in the region (very) close to the
> nucleus.
> An example is given in Fig. 4 in our recent paper (
> https://arxiv.org/abs/2004.04543),
> which shows that most of the 3d electrons of Fe is within 1 bohr from the
> nucleus.
>
> Another thing: Sometimes a 2D plot can be misleading and lead to a wrong
> impression.
> In this (110) plane in Fig. 9 that you mentioned, there are indeed two big
> purple lobs,
> but this may be different in another plane. As Peter B. mentioned, Ti
> looses electrons
> compared to the free atom (see Table II).
>
> FT
>
> 
> From: Wien  on behalf of Ding
> Peng 
> Sent: Saturday, May 2, 2020 11:15 AM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] Questions about the difference charge density in the
> Ti core
>
> Dear Prof Peter Blaha,
>
> Many thanks for your feedback. I'm very grateful to this.
>
> I'm sorry for my bad description of the "core" region. The "core" region
> that mentioned in my last email is the "round region" at the centre of Ti
> atomic site , which is most likely to be contributed by the core states
> (1s, 2s, 2p, etc.) and the semicore states (3s, 3p) of Ti. If the
> difference charge density is defined as the charge density of the solid
> minus the superposed charge densities, the centre region would be about
> zero since the core states haven't participate in the bonding (please
> correct me if I'm wrong). But what I can see from the graph is very deep
> purple-coloured region at the centre of the Ti site, which suggests a dense
> accumulation of electrons at the Ti site. So could I ask why the difference
> charge densities in this "round region" is very positive?
>
> Many thanks,
> Ding
>
>
>
> > On 2 May 2020, at 3:48 pm, Peter Blaha 
> wrote:
> >
> > Hi,
> >
> > Please read the rest of the article. There is NO indication of a Ti4+,
> because this is not a very ionic compound. What is evident, is a strong
> anisotropy of the occupied 3d electrons, both on Co and Ti.
> >
> > What you seem to call "core" region, comes from the 3d electrons, whose
> maximum is really quite localized.
> >
> > Remember, this is a "chemical valence" (in a purely ionic picture), a
> "formal" quantitiy.
> >
> > In addition: If Ti is 4+, where would these electrons go ? Sb is in
> group V, so can at most take 3 electrons, thus in your ionic picture you
> get:  Ti4+ Co-1 Sb-3 .   This can't be correct and while it is impossible
> to give quantitative numbers of a charge transfer, there is some indication
> (Table II) that Co takes some electrons from Ti (the Co 3d states are lower
> in energy than Ti3d/4s), while Sb is slightly negative (Bader) or even
> positive (QTL). As is evident from the difference density, there is a huge
> region of nearly zero difference-density. These interstitial charge,
> however, cannot be easily and uniquely attributed to specific atoms and can
> stem from all delocalized wave functions (Ti-4s, Co-4s, Sb-5p - see Table I
> abould "localized 3d" and delocalized sp electrons).
> >
> > Am 02.05.2020 um 07:45 schrieb Ding Peng:
> >> Dear Wien2k experts,
> >> I'm reading the latest publication for Wien2k (P. Blaha, K.Schwarz, F.
> Tran, R. Laskowski, G.K.H. Madsen and L.D. Marks, J. Chem. Phys. 152,
> 074101 (2020)) and confused about the figure showing the difference charge
> density of TiCoSb (Figure 9 in the paper). I noticed that the core charge
> densities for Ti and Co are very positive and the ones for Sb are very
> negative. To my best knowledge, Ti in TiCoSb is thought to have the
> chemical valence of +4, which means it tends to lose the electrons.
> However, this looks to contradict to the this graph, in which the
> difference charge densities in Ti are positive. So can someone explain why
> the difference charge densities in Ti core are very positive?
> >> Sorry for asking this question that may look stupid.
> >> Many thanks,
> >> Ding
> >> ___
> >> Wien mailing list
> >> Wien@zeus.theochem.tuwien.ac.at
> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
> > --
> > Peter Blaha
> > Inst.Materials Chemistry
> > TU Vienna
> >

Re: [Wien] Questions about the difference charge density in the Ti core

[Ding Peng]

Dear Prof Peter Blaha,

Many thanks for your feedback. I'm very grateful to this. 

I'm sorry for my bad description of the "core" region. The "core" region that 
mentioned in my last email is the "round region" at the centre of Ti atomic 
site , which is most likely to be contributed by the core states (1s, 2s, 2p, 
etc.) and the semicore states (3s, 3p) of Ti. If the difference charge density 
is defined as the charge density of the solid minus the superposed charge 
densities, the centre region would be about zero since the core states haven't 
participate in the bonding (please correct me if I'm wrong). But what I can see 
from the graph is very deep purple-coloured region at the centre of the Ti 
site, which suggests a dense accumulation of electrons at the Ti site. So could 
I ask why the difference charge densities in this "round region" is very 
positive?

Many thanks,
Ding

 

> On 2 May 2020, at 3:48 pm, Peter Blaha  wrote:
> 
> Hi,
> 
> Please read the rest of the article. There is NO indication of a Ti4+, 
> because this is not a very ionic compound. What is evident, is a strong 
> anisotropy of the occupied 3d electrons, both on Co and Ti.
> 
> What you seem to call "core" region, comes from the 3d electrons, whose 
> maximum is really quite localized.
> 
> Remember, this is a "chemical valence" (in a purely ionic picture), a 
> "formal" quantitiy.
> 
> In addition: If Ti is 4+, where would these electrons go ? Sb is in group V, 
> so can at most take 3 electrons, thus in your ionic picture you get:  Ti4+ 
> Co-1 Sb-3 .   This can't be correct and while it is impossible to give 
> quantitative numbers of a charge transfer, there is some indication (Table 
> II) that Co takes some electrons from Ti (the Co 3d states are lower in 
> energy than Ti3d/4s), while Sb is slightly negative (Bader) or even positive 
> (QTL). As is evident from the difference density, there is a huge region of 
> nearly zero difference-density. These interstitial charge, however, cannot be 
> easily and uniquely attributed to specific atoms and can stem from all 
> delocalized wave functions (Ti-4s, Co-4s, Sb-5p - see Table I abould 
> "localized 3d" and delocalized sp electrons).
> 
> Am 02.05.2020 um 07:45 schrieb Ding Peng:
>> Dear Wien2k experts,
>> I'm reading the latest publication for Wien2k (P. Blaha, K.Schwarz, F. Tran, 
>> R. Laskowski, G.K.H. Madsen and L.D. Marks, J. Chem. Phys. 152, 074101 
>> (2020)) and confused about the figure showing the difference charge density 
>> of TiCoSb (Figure 9 in the paper). I noticed that the core charge densities 
>> for Ti and Co are very positive and the ones for Sb are very negative. To my 
>> best knowledge, Ti in TiCoSb is thought to have the chemical valence of +4, 
>> which means it tends to lose the electrons. However, this looks to 
>> contradict to the this graph, in which the difference charge densities in Ti 
>> are positive. So can someone explain why the difference charge densities in 
>> Ti core are very positive?
>> Sorry for asking this question that may look stupid.
>> Many thanks,
>> Ding
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 
> -- 
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
> ___
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[Wien] Questions about the difference charge density in the Ti core

[Ding Peng]

Dear Wien2k experts,

I'm reading the latest publication for Wien2k (P. Blaha, K.Schwarz, F. Tran, R. 
Laskowski, G.K.H. Madsen and L.D. Marks, J. Chem. Phys. 152, 074101 (2020)) and 
confused about the figure showing the difference charge density of TiCoSb 
(Figure 9 in the paper). I noticed that the core charge densities for Ti and Co 
are very positive and the ones for Sb are very negative. To my best knowledge, 
Ti in TiCoSb is thought to have the chemical valence of +4, which means it 
tends to lose the electrons. However, this looks to contradict to the this 
graph, in which the difference charge densities in Ti are positive. So can 
someone explain why the difference charge densities in Ti core are very 
positive?

Sorry for asking this question that may look stupid.

Many thanks,
Ding



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Re: [Wien] Questions about difference electron density map

[Ding Peng]

Dear Prof Peter Blaha,

Thank you very much for your detailed explanation.

Many thanks,
Ding

On Mon, 27 Apr 2020 at 4:25 pm, Peter Blaha 
wrote:

> For a difference density it is of course necessary that you treat the
> same states in the solids and in the atom.
> While in an atom this is fairly simple, because each state is classified
> by n,l,m (or kappa), for the solid we are missing the "n". We know
> easily the "l" (s,p,d,f), but not the principal quantum number n (like
> 4p or 5p).
>
> This can be only be done by comparising with the atom, via the
> "knowledge" what a chemist would call "valence and core" states and via
> the energies of these states.
>
> a) execute:  x lstart -sigma
> b) This creates a case.inst_sigma  input file, where the "P" indicates
> to you, which atomic densities are plotted.
> c) Look into case.outputst to see their energies (and in particular
> those of lower lying states (semi-core states) which have a "T"
> indicating that they are included in the solid as "valence" and some of
> them must be cut away.
> d) now look at your scf1 file (both the E-parameters as you showed us,
> but also the eigenvalues. Sometimes also the band-ranges in case.output2
> are helpful.:
>
>  >ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Ce
>  > :e__0001: OVERALL ENERGY PARAMETER IS0.5943
>  >OVERALL BASIS SET ON ATOM IS LAPW
>  > :E2_0001: E( 2)=0.5943
>  >   APW+lo
>  > :E2_0001: E( 2)=   -6.9944   E(BOTTOM)=   -7.002   E(TOP)=   -6.987
> 1  2   170
>  >   LOCAL ORBITAL
>  > :E0_0001: E( 0)=0.5943
>  >   APW+lo
>  > :E0_0001: E( 0)=   -1.8665   E(BOTTOM)=   -2.558   E(TOP)=   -1.175
> 4  5   176
>  >   LOCAL ORBITAL
>  > :E1_0001: E( 1)=0.9943
>  >   APW+lo
>  > :E1_0001: E( 1)=   -0.4363   E(BOTTOM)=   -1.448   E(TOP)=0.575
> 3  4   197
>  >   LOCAL ORBITAL
>  > :E3_0001: E( 3)=0.6959   E(BOTTOM)=0.466   E(TOP)=0.925
> 0  1   123
>  >   APW+lo
>
> There should be Ce-d states around -7 Ry. Compare to the outpust file
> and you should see that these are 4d states (they are a bit lower in the
> atom) and thus "not valence", so they sould be cut away.
> You can do the same for Ce-s (5s) and finally 5p. The latter are at -1.6
> in the atom, but according to your list at -0.4 in the solid.
>
> e) So look again at the eigenvalues of case.output1 or the band ranges
> in output2 and you should find a solution:  most likely your   emin
> should be around -0.2 or so, i.e. in the "gap" between the real valence
> states (B-sp Ce-4f,5d,6sp) and the semicore states as identified above.
>
> PS: In some cases, the "automatic" procedure with "x lstart -sigma" may
> not work. Take a Ce-oxide, there will be O-2s states at LOWER energy
> than these Ce-5p states and you CANNOT select an EMIN, which "keeps" the
> O-2s but cuts away the Ce-5p. In such cases you have to explicitly
> include / exlude certain states in the atom (eg. edit case.inst_sigma
> and replace the "P" by "N" for the O-2s states, rerun:
> lstart lstart.def   (where lstart.def should contain: case.inst_sigma,
> not just case.inst).
>
> Am 27.04.2020 um 04:38 schrieb Ding Peng:
> > Dear WIEN2k experts,
> >
> > I am trying to calculate the difference electron density of CeB6, which
> has a space group of Pm-3m, by WIEN2k (16.04). After I finished running SCF
> cycles (I used non-magnetic calculation GGA+U calculation, runsp_c_lapw, by
> forcing the magnetic moment in a spin-polarised setup to zero), I followed
> the electron density calculation process:
> >
> > 1) check case.scf1, it shows
> >
> > -
> >   LDA+U potential   added for atom type  1 L=  3 spin up
> > :LMAX-WF:   10   Non-Spherical LMAX:   4
> >
> >ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Ce
> > :e__0001: OVERALL ENERGY PARAMETER IS0.5943
> >OVERALL BASIS SET ON ATOM IS LAPW
> > :E2_0001: E( 2)=0.5943
> >   APW+lo
> > :E2_0001: E( 2)=   -6.9944   E(BOTTOM)=   -7.002   E(TOP)=   -6.987  1
> 2   170
> >   LOCAL ORBITAL
> > :E0_0001: E( 0)=0.5943
> >   APW+lo
> > :E0_0001: E( 0)=   -1.8665   E(BOTTOM)=   -2.558   E(TOP)=   -1.175  4
> 5   176
> >   LOCAL ORBITAL
> > :E1_0001: E( 1)=0

[Wien] Questions about difference electron density map

[Ding Peng]

Dear WIEN2k experts,

I am trying to calculate the difference electron density of CeB6, which has a 
space group of Pm-3m, by WIEN2k (16.04). After I finished running SCF cycles (I 
used non-magnetic calculation GGA+U calculation, runsp_c_lapw, by forcing the 
magnetic moment in a spin-polarised setup to zero), I followed the electron 
density calculation process:

1) check case.scf1, it shows

-
 LDA+U potential   added for atom type  1 L=  3 spin up  
:LMAX-WF:   10   Non-Spherical LMAX:   4

  ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Ce
:e__0001: OVERALL ENERGY PARAMETER IS0.5943
  OVERALL BASIS SET ON ATOM IS LAPW
:E2_0001: E( 2)=0.5943
 APW+lo
:E2_0001: E( 2)=   -6.9944   E(BOTTOM)=   -7.002   E(TOP)=   -6.987  1  2   170
 LOCAL ORBITAL
:E0_0001: E( 0)=0.5943
 APW+lo
:E0_0001: E( 0)=   -1.8665   E(BOTTOM)=   -2.558   E(TOP)=   -1.175  4  5   176
 LOCAL ORBITAL
:E1_0001: E( 1)=0.9943
 APW+lo
:E1_0001: E( 1)=   -0.4363   E(BOTTOM)=   -1.448   E(TOP)=0.575  3  4   197
 LOCAL ORBITAL
:E3_0001: E( 3)=0.6959   E(BOTTOM)=0.466   E(TOP)=0.925  0  1   123
 APW+lo

  ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  B 
:e__0002: OVERALL ENERGY PARAMETER IS0.5943
  OVERALL BASIS SET ON ATOM IS LAPW
:E0_0002: E( 0)=0.5943
 APW+lo
:E1_0002: E( 1)=0.5943
 APW+lo
-


2) I choose the default value Emin = -1 and rerun LAPW2 calculation

3) run lstart -sigma to calculate the superposed atomic electron density

4) run lapw5 and set the option "DIFF" in case.in5 




The result difference electron density map was presented by Xcrysden. I found 
very strong electron accumulation (delta rho is positive) near the core of Ce 
ions and electron depletion(delta rho is negative) near the core of B ions. 

My questions are:

1) Does this result makes sense?  Because Ce3+ is cation, which should tend to 
lose electrons, and therefore delta rho should be negative near the core of Ce. 
This contradicts to my difference electron density map.

2) Is the superposed atomic electron density equivalent to the superposed 
atomic electron densities from independent atomic model (IAM)? Or it is 
equivalent to the superposition of the atomic electron densities of ions?

3) Is it correct to set Emin = -1? I had read the past discussions about this 
topic from the Wien2k email list, but still have no idea how to determine Emin 
based on the results in case.scf1.


Look forward to the answers.

Many thanks,
Ding

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[Wien] Phase of X-ray structure factors by lapw3

[Ding Peng]

Dear Wien2k Users and experts,

I am runnning wien2k version 16.0 on my Linux PC with operating system
ubuntu 16.04LTS, Intel fortran compiler and Intel MKL library. The purpose
of my calculations is to extract the complete form of X-ray structure
factors from case.clmsum by lapw3.

The case I use in DFT calculation is GaN, the  atomic structure of which is
not centro-symmetric, leading the values of structure factors to be complex
numbers. However the X-ray factors calculated from lapw3 are real numbers,
which are the amplitude of the structure factors. Therefore the phase
information of the structure factors get lost. Given the DFT-calculated
atomic and electronic structure, the phase of the structure factors can be
revealed by Fourier transforms. But the command 'x lapw3' seems not to
output these phase informations.

My question is:
Is there any way to calculate the phase of structure factors by lapw3 or
other component subprograms of Wien2k?

Many thanks in advance,

Ding
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[Wien] X-ray structure factors of independent atom model (IAM) for pure copper by Wien2k

[Ding Peng]

Dear Wien2k Users and experts,

I am runnning wien2k version 16.0 on my Linux PC with operating system
ubuntu 16.04LTS, Intel fortran compiler and Intel MKL library. The purpose
of my calculations is to get X-ray structure factors Fg from case.clmsum by
lapw3.

In order to calculate the X-ray structure factors of pure Cu (FCC
structure) for independent atom model(IAM) by Wien2k, I just use the *starting
point (without any SCF iterative calculations)* for the DFT
calculation (*before
the first SCF iteration cycle*), which is build up from superposition of
isolated Cu atoms' electron densities. In details, I ran the command
"init_lapw -b -ecut -9 -numk 1" to get Hartree-Fock calculations and
generate the file case.clmsum. Then I used the file case.clmsum to
calculate the X-ray structure factors Fg by lapw3 (I use the normalization
option "TOT"). However, these X-ray structure factors for IAM are quite
different from the ones calculated by conventional Hartree-Fock method
(Doyle & Turner, 1968). I am not sure if this treatment
(super-positioning electron densities of each atoms calculated by
Hartree-Fock method within the lattice) is right to calculate the X-ray
structure factors for independent atom model.

The comparison between X-ray structure factors of Cu for IAM calculated by
Wien2k Hartree-Fock method and X-ray structure factors of Cu for IAM
calculated by conventional Hartree-Fock method published by Doyle and
Turner in 1968 are shown in Appendix.


(PS: Dear Professor Peter Blaha, sorry for creating a new topic as I think
it is essential to get a new title to highlight my question.)


Many thanks,

Ding



Appendix:


   SIN O/L (A-1)Fg (HF by Wien2k)Fg
(conventional HF)
0.239697 21.680524 22.072255
0.276778 20.373798 20.718111
0.391424 16.675340 16.775797
0.458985 14.774200 14.774574
0.479394 14.245854 14.226832
0.553556 12.514238 12.456392
0.603224 11.519304 11.452868
0.618895 11.232016 11.164372
0.677965 10.257391 10.188971
0.719091 9.673179 9.606391
0.719091 9.673237 9.606391
0.782847 8.903187 8.841178
0.818721 8.533929 8.475735
0.830335 8.423043 8.366426
0.830335 8.422887 8.366426
0.875250 8.031087 7.981109
0.907478 7.781986 7.737600
0.917969 7.706146 7.663635
0.958788 7.432459 7.397940
0.988296 7.253918 7.225266
0.988296 7.253931 7.225266
0.997938 7.198720 7.171950
1.035609 6.996050 6.976545
1.062987 6.860375 6.845835
1.062987 6.860360 6.845835
1.107113 6.658944 6.651488
1.132764 6.549920 6.546141
1.141186 6.515350 6.512588
1.141186 6.515368 6.512588
1.174271 6.384244 6.385065
1.174271 6.384160 6.385065
1.198485 6.292505 6.295471
1.198485 6.292501 6.295471
1.206448 6.263055 6.266599
1.237790 6.149958 6.155421
1.260785 6.069617 6.075993
1.260785 6.069649 6.075993
1.268357 6.043558 6.050177
1.298205 5.942713 5.949832
1.320148 5.870116 5.877303
1.355931 5.754064 5.760846
1.376954 5.686945 5.693291
1.376954 5.686973 5.693291
1.376954 5.686994 5.693291
1.383891 5.664967 5.671122
1.383891 5.664958 5.671122
1.411297 5.578773 5.584057
1.411297 5.578767 5.584057
1.431508 5.515776 5.520329
1.431508 5.515795 5.520329
1.438182 5.495072 5.499365
1.438182 5.495084 5.499365
1.484058 5.353803 5.356224
1.490496 5.334083 5.336260
1.490496 5.334101 5.336260
1.515977 5.256405 5.257531
1.534809 5.199195 5.199620
1.534809 5.199178 5.199620
1.565694 5.105846 5.105151
1.583936 5.050938 5.049644
1.583936 5.050939 5.049644
1.583936 5.050923 5.049644
1.589970 5.032812 5.031332
1.589970 5.032810 5.031332
1.613880 4.961133 4.959005
1.613880 4.961126 4.959005
1.631583 4.908235 4.905707
1.631583 4.908230 4.905707
1.637442 4.890759 4.888117
1.660669 4.821677 4.818620
1.660669 4.821717 4.818620
1.677879 4.770659 4.767386
1.677879 4.770681 4.767386
1.683576 4.753852 4.750474
1.706175 4.687160 4.683641
1.706175 4.687180 4.683641
1.722930 4.637952 4.634358
1.722930 4.637930 4.634358
1.750499 4.557355 4.553785
1.766834 4.509857 4.506361
1.772245 4.494162 4.490703
1.772245 4.494171 4.490703
1.772245 4.494153 4.490703
1.793728 4.432091 4.428816
1.809672 4.386265 4.383169
1.809672 4.386257 4.383169
1.809672 4.386226 4.383169
1.809672 4.386255 4.383169
1.814956 4.371100 4.368098
1.835939 4.311224 4.308525
1.851520 4.267036 4.264582
1.851520 4.267036 4.264582
1.851520 4.267035 4.264582
1.856685 4.252438 4.250074
1.856685 4.252440 4.250074
1.877201 4.194702 4.192722
1.892443 4.152083 4.150417
1.892443 4.152091 4.150417
1.917576 4.082360 4.081232
1.932499 4.041307 4.040501
1.932499 4.041299 4.040501
1.937447 4.027752 4.027053
1.937447 4.027730 4.027053
1.957117 3.974111 3.973890
1.957117 3.974118 3.973890
1.957117 3.974113 3.973890
1.971741 3.934562 3.934673
1.971741 3.934577 3.934673
1.976592 3.921500 3.921725
1.976592 3.921496 3.921725
1.995876 3.869877 3.870538
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Re: [Wien] Calculation of Electron Structure Factor by lapw3

[Ding Peng]

Dear Peter,

Many thanks for your answers. I have followed your instructions and find that 
the value of electron structure factor Vg derived directly from case.vcoul is 
approximately -2pi times of the actual value of Vg.

Regards,
Ding

> On 23 Sep 2017, at 11:21 pm, Peter Blaha  wrote:
> 
> It should work, however, you must select "VAL", as the R2V files are 
> normalized in the same way as the clmval files, while the clmsum ("TOT") 
> files have a different normalization.
> 
> Am 23.09.2017 um 11:42 schrieb Ding Peng:
>> Dear Wien2k users,
>> I am runnning wien2k version 16.0 on my Linux PC with operating system 
>> ubuntu 16.04LTS, Intel fortran compiler and Intel MKL library. The purpose 
>> of my calculations is to get electron structure factors Vg from the coulomb 
>> potentials. I am running Cu.struct, which is the case of the elementary 
>> copper. According to the userguide, the component program lapw3 has the 
>> functionality to convert the electron density, contained in the file 
>> case.clmsum, to X-ray structure factors, Fg, as the electron density is the 
>> Fourier sum of the X-ray structure factors corresponding to different 
>> scattering vector g.
>> Also I have noticed that Wien2k can generate real coulomb potential, 
>> contained in the file case.vcoul, by setting "R2V" in case.in0. Similar to 
>> the definition of X-ray structure factor, the coulomb potential can also be 
>> expressed as the Fourier sum of the electron structure factors, Vg, 
>> corresponding to different scattering vector g.
>> With this idea in my mind, I copy the content of the file case.vcoul into 
>> the file case.clmsum, and expect to get electron structure factors via 
>> lapw3. But unfortunately, the generated electron structure factors are 
>> completely wrong compared to the electron structure factors converted from 
>> X-ray structure factors by Mott formula. I don't know if it is wrong to 
>> generate electron structure factors with lapw3 by directly copying 
>> case.vcoul to case.clmsum.
>> Thank you for your help!
>> Best regards,
>> Ding
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>> SEARCH the MAILING-LIST at:  
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 
> -- 
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW: 
> http://www.imc.tuwien.ac.at/tc_blaha-
>  
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[Wien] Calculation of Electron Structure Factor by lapw3

[Ding Peng]

Dear Wien2k users,

I am runnning wien2k version 16.0 on my Linux PC with operating system ubuntu 
16.04LTS, Intel fortran compiler and Intel MKL library. The purpose of my 
calculations is to get electron structure factors Vg from the coulomb 
potentials. I am running Cu.struct, which is the case of the elementary copper. 
According to the userguide, the component program lapw3 has the functionality 
to convert the electron density, contained in the file case.clmsum, to X-ray 
structure factors, Fg, as the electron density is the Fourier sum of the X-ray 
structure factors corresponding to different scattering vector g. 
Also I have noticed that Wien2k can generate real coulomb potential, contained 
in the file case.vcoul, by setting "R2V" in case.in0. Similar to the definition 
of X-ray structure factor, the coulomb potential can also be expressed as the 
Fourier sum of the electron structure factors, Vg, corresponding to different 
scattering vector g. 
With this idea in my mind, I copy the content of the file case.vcoul into the 
file case.clmsum, and expect to get electron structure factors via lapw3. But 
unfortunately, the generated electron structure factors are completely wrong 
compared to the electron structure factors converted from X-ray structure 
factors by Mott formula. I don't know if it is wrong to generate electron 
structure factors with lapw3 by directly copying case.vcoul to case.clmsum. 

Thank you for your help!

Best regards,
Ding
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[Wien] dftd3 in wien2k_14

[Guangqian Ding]

I am running wien version 14 on a machine of type DELL with operating system 
Fedora, fortran compiler 2013 and math libraries mkl

The purpose of my calculations is to test the dftd3 bandstructure dispersive 
correction in Wien2k.

According to the userguide, I download and compile the dftd3 code, and copy the 
executable dftd3 to wien2k directory.

The program stops error when I execute "run_lapw -dftd3", and it did't give me 
any error information, the execute result is like:

[qindan1@localhost zrs2]$ run_lapw -dftd3
 LAPW0 END

>   stop error

However, when I test the dftd3 code, it seens like execute successfully,

[qindan1@localhost zrs2]$ x dftd3
0.669u 0.008s 0:00.67 98.5% 0+0k 0+24io 0pf+0w
[qindan1@localhost zrs2]$


Thus, I don't know what is the prolem with the dftd3 code, Is there anyone 
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[Wien] ?????? lsda

[ding]

Dear Professor Laurence Marks,
Thanks for your kind reply.
Mingcui




--  --
??: "Laurence Marks";;
: 2016??4??22??(??) 6:57
??: "A Mailing list for WIEN2k users"; 

: Re: [Wien] lsda



In general, to do this calculation you need to find another code.

If you are an expert in using Wien2k there is a method that might work, 
although I doubt that it will converge. You would need to do something like 
write a fortran (or C, or C++) routine that will average the density within the 
RMT for a given atom, for instance using the files in SRC_clmaddsub as a guide. 
Then edit the runsp_lapw script to insert your program.


Since this is not a very physically realistic thing to do I doubt that you will 
find many people prepared to help.


On Thu, Apr 21, 2016 at 5:44 PM, ding  wrote:
  Dear WIEN2K users,
 I want to  force everything but  only one atom d states to be 
non-spinpolarized. For  example, there are two Fe atoms in a unit cell, and I 
want to keep only one Fe atom to be spinpolarized, while the other to be 
non-spinpolarized. Would anyone tell me how to carry out this calculation? 
  
 Thanks and best regards
 Mingcui
 
 
 
 




-- 
Professor Laurence Marks

"Research is to see what everybody else has seen, and to think what nobody else 
has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: 
MURI4D.numis.northwestern.eduPartner of the CFW 100% program for gender equity, 
www.cfw.org/100-percent
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[Wien] lsda

[ding]

Dear WIEN2K users,
I want to  force everything but  only one atom d states to be 
non-spinpolarized. For example, there are two Fe atoms in a unit cell, and I 
want to keep only one Fe atom to be spinpolarized, while the other to be 
non-spinpolarized. Would anyone tell me how to carry out this calculation? 
 
Thanks and best regards
Mingcui___
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[Wien] ?????? Antiferromagnetic LDA+U calculation error indm file not found

[ding]

Dear saurabh,
  
Maybe you should copy the case.indm to case.indmc.

 Mingcui
 
 
 --  --
  ??: "saurabh singh";;
 : 2015??10??24??(??) 8:35
 ??: "wien"; 
 
 : [Wien] Antiferromagnetic LDA+U calculation error indm file not found

 

  
Dear all,
 
I am doing antiferromagnetic calculation using LDA+U for ZnV2O4 compound using 
WIEN2K14.2 version installed in cluster. It has 8 Vanadium atom in the unit 
cell. therefore I divide it into two group 4 vanadium atom to V1 spin dn and 4 
vanadium atom to V2 spin up. Simple LDA calculation with 512 K points completed 
with total spin moment in unit cell -0.00015. When I go for LDA+U calculation I 
use case.inorb and case.indm file in which i applied the U on two vanadium atom 
and used SIC 1. when I use the command runsp_lapw -orb -cc 0.0001 it stops the 
calculation with error in uplapw2.error file as follows
 
'LAPW2' - can't open unit: 25
 'LAPW2' -filename: u0ev.indmc
 'LAPW2' -  status: old  form: formatted.
 


 
The struct file, case.inorb file and case.indm file is as follows. please go 
through it and kindly let me know where i am doing mistake. In the wien2k forum 
it is suggested to copy the case.indm file and keep it with case.indmc name. I 
do the same and run the program using runsp_lapw -orb -cc 0.0001 and have the 
same problem. If you need any further details please let me know.

 


 
Struct file: 

 
zvo
P   LATTICE,NONEQUIV.ATOMS:  5 95 P4322
 RELA  
 11.248783 11.248783 15.825322 90.00 90.00 90.00   
ATOM  -1: X=0.2500 Y=0.7500 Z=0.3750
  MULT= 4  ISPLIT= 8
  -1: X=0.7500 Y=0.2500 Z=0.8750
  -1: X=0.2500 Y=0.2500 Z=0.1250
  -1: X=0.7500 Y=0.7500 Z=0.6250
Zn1NPT=  781  R0=0.5000 RMT= 1.99Z: 30.0   
LOCAL ROT MATRIX:0.000-0.7071068-0.7071068
 0.000-0.7071068 0.7071068
-1.000 0.000 0.000
ATOM  -2: X=0.7500 Y=0.5000 Z=0.2500
  MULT= 4  ISPLIT= 8
  -2: X=0.2500 Y=0.5000 Z=0.7500
  -2: X=0.5000 Y=0.7500 Z=0.
  -2: X=0.5000 Y=0.2500 Z=0.5000
V 1NPT=  781  R0=0.5000 RMT= 1.98Z: 23.0   
LOCAL ROT MATRIX:0.000 0.000 1.000
 1.000 0.000 0.000
 0.000 1.000 0.000
ATOM  -3: X=0.2500 Y=0. Z=0.7500
  MULT= 4  ISPLIT= 8
  -3: X=0.7500 Y=0. Z=0.2500
  -3: X=0. Y=0.2500 Z=0.5000
  -3: X=0. Y=0.7500 Z=0.
V 2NPT=  781  R0=0.5000 RMT= 1.98Z: 23.0   
LOCAL ROT MATRIX:0.000 0.000 1.000
 1.000 0.000 0.000
 0.000 1.000 0.000
ATOM  -4: X=0.2500 Y=0.0200 Z=0.5111
  MULT= 8  ISPLIT= 8
  -4: X=0.7500 Y=0.9800 Z=0.0111
  -4: X=0.9800 Y=0.2500 Z=0.2611
  -4: X=0.0200 Y=0.7500 Z=0.7611
  -4: X=0.7500 Y=0.0200 Z=0.4889
  -4: X=0.2500 Y=0.9800 Z=0.9889
  -4: X=0.0200 Y=0.2500 Z=0.7389
  -4: X=0.9800 Y=0.7500 Z=0.2389
O 1NPT=  781  R0=0.0001 RMT= 1.71Z:  8.0   
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -5: X=0.4800 Y=0.7500 Z=0.7611
  MULT= 8  ISPLIT= 8
  -5: X=0.5200 Y=0.2500 Z=0.2611
  -5: X=0.2500 Y=0.4800 Z=0.5111
  -5: X=0.7500 Y=0.5200 Z=0.0111
  -5: X=0.5200 Y=0.7500 Z=0.2389
  -5: X=0.4800 Y=0.2500 Z=0.7389
  -5: X=0.7500 Y=0.4800 Z=0.4889
  -5: X=0.2500 Y=0.5200 Z=0.9889
O 2NPT=  781  R0=0.0001 RMT= 1.71Z:  8.0   
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
   8  NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
   1
-1 0 0 0.
 0-1 0 0.
 0 0 1 0.5000
   2
 0-1 0 0.
 1 0 0 0.
 0 0 1 0.7500
   3
 0 1 0 0.
-1 0 0 0.
 0 0 1 0.2500
   4
-1 0 0 0.
 0 1 0 0.
 0 0-1 0.
   5
 1 0 0 0.
 0-1 0 0.

Re: [Wien] dos of bcc iron

[ding]

Dear delamora
I have increase the emax in case.in1,and it works! thank you!‍

‍



-- Original --
From:  "delamora";;
Date:  Fri, Jul 25, 2014 04:10 AM
To:  "A Mailing list for WIEN2k users"; 

Subject:  Re: [Wien] dos of bcc iron



 
Sometimes you have to increase the emax in case.in1
 
 
K-VECTORS FROM UNIT:4   -7.0  ***2.5***13   red emin/emax/nband
 
  
 De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de ding 
 Enviado: jueves, 24 de julio de 2014 03:54 a.m.
 Para: wien2klist
 Asunto: [Wien] dos of bcc iron  
 
 Dear all  I am calculating the density of states of the bcc iron, the lattice 
parameter is 5.416902 Bohr, the space group is NO. 229, the problem I 
encoutered is that when calculating the density of states, the plotted range of 
energy is alway less than the Fermi  level, ‍
 I see in the case.int file that the Emax is lager than the Fermi level, could 
someone help me to see why the plotted range of energy is  less than the Fermi 
level? ‍
 Thanks a lot
 Mingcui 
 Tongji universigy China___
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[Wien] dos of bcc iron

[ding]

Dear all I am calculating the density of states of the bcc iron, the lattice 
parameter is 5.416902 Bohr, the space group is NO. 229, the problem I 
encoutered is that when calculating the density of states, the plotted range of 
energy is alway less than the Fermi level, ‍
I see in the case.int file that the Emax is lager than the Fermi level, could 
someone help me to see why the plotted range of energy is  less than the Fermi 
level? ‍
Thanks a lot
Mingcui 
Tongji universigy China___
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Re: [Wien] Fwd: Re: how to determine hund's rule coupling

[ding]

Dear Silke,
Thanks for your reply, I want to calculate the Hund's rule coupling J of p 
orbitals in Graphene. 
Best,
Mingcui Ding






-- Original --
From:  "Peter Blaha";;
Date:  Wed, Apr 23, 2014 00:55 AM
To:  "A Mailing list for WIEN2k users"; 

Subject:  [Wien] Fwd: Re:  how to determine hund's rule coupling






 Original-Nachricht 
Betreff: Re: [Wien] how to determine hund's rule coupling
Datum: Tue, 22 Apr 2014 11:18:13 +0200 (CEST)
Von: Silke Biermann 
An: A Mailing list for WIEN2k users 

Dear Mingcui Ding,

yes, in principle, this is possible within cRPA, see
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.86.165105
However, the code is not yet public.
What compound are you interested in?

Silke

On Tue, 22 Apr 2014, ding wrote:

> Dear all,
> I want to calculate the effective hund's rule coupling of atom, is there a
> method to the effective hund's rule coupling by wien2k? I know one can use
> constraint LDA to calculate the effective U.
> Thanks
> Mingcui Ding
> Tongji University
> China
>
>


___
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[Wien] how to determine hund's rule coupling

[ding]

Dear all, 
I want to calculate the effective hund's rule coupling of atom, is there a 
method to the effective hund's rule coupling by wien2k? I know one can use 
constraint LDA to calculate the effective U. 
Thanks
Mingcui Ding
Tongji University
China___
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SEARCH the MAILING-LIST at:  
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[Wien] symmetry in wannier

[ding]

Dear Wannier users,
How to apply symmetry protection in Wannier 90 code? The unit cell is 
LaFeAsO, the space group   is 129_P4/nmm, and one unit cell contains two 
equivalent Fe atoms. I use the 10 Fe 3d orbitals to get the effecitve  tight 
binding Hamiltionian.  But  I  found that the chemical potentials of  the five 
3d orbitals  from the two equivalent Fe atoms is different. For example, the  
chemical potential of the dxy orbital from one Fe atom is different from that 
of the orther Fe atom. Can anyone give some suggetions?
 Thanks a lot !___
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[Wien] restart

[ding]

Dear all, 
What does "restart"  in the case.dayfile mean as is shown in the following:
  
 :ENERGY convergence:  1 0.1 .00185000
:CHARGE convergence:  1 0.1 -.052
restart
 >   stop

  
 Best wishes!
 Mingcui
 Tongji university,China
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[Wien] lapw1 failed

[Yang Ding]

Dear prof.  Marks,

I reduced the Rkmax to 2.5 , and now calculation is going well. Many 
thanks for the help!

best regards,

Yang Ding

On 4/28/2011 11:49 PM, Laurence Marks wrote:
>
> The size/plane waves scales as Rkmax/min(rmt) so with hydrogen of 0.5 
> rmt 2.5 or so is fine. Look in the faq about hydrogen.
>
> On Apr 28, 2011 11:20 PM, "Yang Ding"  <mailto:yangding at aps.anl.gov>> wrote:
> > Dear Professor Marks,
> >
> > Many thanks for your quick reply. I used default RKMAX 7.0 in
> > calculations. I have read the FAQ on the wien2k web page, but I still
> > have not found the clues.
> > What confused me is that the workstation has 24 GB memory, but why
> > still not enough for the calculations? Would you please educate me a
> > bit on how to increase the memory?
> >
> > I will try RKMAX as 2.5 and increase the RMT of C as you suggested.
> >
> > Thanks again,
> > Yang
> >
> > On 4/28/2011 10:07 PM, Laurence Marks wrote:
> >> Almost certainly it is what it implies -- there is not enough memory
> >> for the calculation to run. Did you run with a small RKMAX, e.g. 2.5?
> >> (Check the FAQ).
> >>
> >> N.B., you may need to use .lcore or increase the RMT of the C
> >> otherwise you lose some of the C 1s core electrons.
> >>
> >> 2011/4/28mailto:yangding at aps.anl.gov>>:
> >>> Dear WIEN users,
> >>>
> >>> I am using WIEN10.1 to calculate the CO(C5H5)2 (structure file is 
> attached). However, I always got error message during lapw1 process. 
> There is no detailed error information in the lapw1.error file except 
> for "Error in LAPW1". The Dayfile and STDOUT messages are listed as 
> following. I will appreciate if you could provide any clue on this 
> problem.
> >>>
> >>> regards,
> >>> Yang Ding
> >>>
> >>> --
> >>> System:
> >>> Hardware: HP Z800 workstation (Intel XEON)
> >>> OS: Fedora 11:0
> >>> RAM: 24 GB
> >>> Virtual memory: 32 GB
> >>>
> >>> Dimension parameters:
> >>> NMATMAX = 15
> >>> NUME = 5
> >>>
> >>> --
> >>> Dayfile:
> >>>
> >>>
> >>> start (Thu Apr 28 18:54:43 CDT 2011) with lapw0 (1/99 to go)
> >>>
> >>> cycle 1 (Thu Apr 28 18:54:43 CDT 2011) (1/99 to go)
> >>>
> >>>> lapw0 (18:54:43) 83.169u 1.176s 1:24.67 99.5% 0+0k 64496+52288io 
> 88pf+0w
> >>>> lapw1 (18:56:07) 32.515u 0.242s 0:32.81 99.8% 0+0k 104+17936io 0pf+0w
> >>> error: command /home/yang/WIEN/lapw1 lapw1.def failed
> >>>
> >>>> stop error
> >>> --
> >>> STDOUT
> >>>
> >>> APW0 END
> >>> forrtl: severe (41): insufficient virtual memory
> >>> Image PC Routine Line Source
> >>> lapw1 0051868D Unknown Unknown Unknown
> >>> lapw1 00517195 Unknown Unknown Unknown
> >>> lapw1 004B8130 Unknown Unknown Unknown
> >>> lapw1 0047192A Unknown Unknown Unknown
> >>> lapw1 0049C395 Unknown Unknown Unknown
> >>> lapw1 0044E0FB Unknown Unknown Unknown
> >>> lapw1 00412286 Unknown Unknown Unknown
> >>> lapw1 0040DF5D Unknown Unknown Unknown
> >>> lapw1 0043436C Unknown Unknown Unknown
> >>> lapw1 00404ABC Unknown Unknown Unknown
> >>> libc.so.6 003462C1EA4D Unknown Unknown Unknown
> >>> lapw1 004049B9 Unknown Unknown Unknown
> >>>
> >>>> stop error
> >>> ___
> >>> Wien mailing list
> >>> Wien at zeus.theochem.tuwien.ac.at 
> <mailto:Wien at zeus.theochem.tuwien.ac.at>
> >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >>>
> >>>
> >>
> >>
> >

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[Wien] Crystal field splitting in empty 3d band of Fe2O3

[Yang Ding]

Dear WIEN2k  users,

I am really new to WIEN2k, and wondering if you could give your advice 
and experience on following question concerning the crystal filed 
splitting calculated from WIEN2k.

In order to understand if the pre-edge splitting appearing in the Fe 
K-edge  spectra (1s-4p transition) measured by emission-XANES on Fe2O3 
[Groot et al. J. Phys.: Condens. Matter 21 (2009) 104207 
<http://www.iop.org/EJ/abstract/0953-8984/21/10/104207/>], is linked to 
crystal-filed splitting in 3d empty band. We did a very preliminary 
ground state calculation using WIEN2k based on GGA+U (and LSDA+U) with U 
= 4 eV structure to check the crystal field splitting in empty d band 
above Fermi level.

As a result, we found that above 2-6 eV above Fermi level, the energy of 
t2g is higher than that of eg. This result is similar to what reported 
by Rollsman et al (PHYSICAL REVIEW B 69, 165107 (2004) 
<http://prola.aps.org/abstract/PRB/v69/i16/e165107>) on Fe2O3. In his 
calculation (GGA/LSDA+U , U= 4eV), the energy of t2g is also higher than 
that of eg. So my question is why the t2g and eg are reversed in DFT, 
but the Multiplet calculation gives contradictory results (i.e from 
Groot et al.).

I noticed that  Glatzel et al (PHYSICAL REVIEW B 77, 115133 (2008) 
<http://prola.aps.org/abstract/PRB/v69/i16/e165107>) reported that they 
obtained the "right" crystal field splitting using (LDA+U, U=6 eV) from 
WIEN2k.   So we wonder if we might missed something in the calculations?

Thanks  in advance for your help,
-- 

Yang Ding 
<http://www.aps.anl.gov/Users/Scientific_Interest_Groups/HPSynC/people/%7EYDing.html>

Staff Scientist

RM-B3180/Blgd-401

HPSynC at Advanced Photon Source

Argonne National Laboratory

9700 S. Cass Avenue

Argonne, IL 60439

Phone: 630-252-6288

Email: yangding at aps.anl.gov

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