date:20160518

Re: [Wien] fold2Bloch installation problem.

2016-05-18 Thread Dr. Sanjeev Kumar Srivastava

Hi

Can I still get help with the ubs_dots.m execution problem I mentioned earlier 
so that I can at least run the tutorials on fold2Bloch? The contents of the .m 
file I have got are appended below as suggested earlier.

Best regards

Sanjeev


Dr. Sanjeev Kumar Srivastava
Associate Professor
Department of Physics
Indian Institute of Technology Kharagpur
Kharagpur 721302
India

Ph.: 0091-3222-283854 (Office)
 0091-3222-283855 (Residence)
Mobile:  0091-9735444091
--

- Original Message -
From: "Dr. Sanjeev Kumar Srivastava" 
To: "A Mailing list for WIEN2k users" 
Sent: Wednesday, May 18, 2016 12:35:30 PM
Subject: Re: [Wien] fold2Bloch installation problem.

I'll be waiting for Dr. Polak's code.

Regards

Sanjeev


Dr. Sanjeev Kumar Srivastava
Associate Professor
Department of Physics
Indian Institute of Technology Kharagpur
Kharagpur 721302
India

Ph.: 0091-3222-283854 (Office)
 0091-3222-283855 (Residence)
Mobile:  0091-9735444091
--

- Original Message -
From: "Dr. Sanjeev Kumar Srivastava" 
To: "A Mailing list for WIEN2k users" 
Sent: Wednesday, May 18, 2016 10:28:42 AM
Subject: Re: [Wien] fold2Bloch installation problem.

Thanks a lot Gavin and Oleg. 
Following is the ubs_dots.m file which I downloaded and ran in Matlab and got 
the error. To understand the unfolding/folding concepts and be able to use it, 
it seems I need more of knowledge. Will come back to you when I can frame the 
question much more precisely.

$$
function ubs_dots
% Plot undolded band structure
% 
% modified 21 Jan 2016

%% Init. parameters
KPATH = [1/2 0 0; ...
 0 0 0; ...
 1/2 1/2 0]; % k-point path
FOLDS = [1 2 3]; % multiplicity in the corresponding directions used when 
constructing the super-cell
KLABEL = {'L'; 'G'; 'X'};
finpt = '6-atom2D.f2b'; % input file name
Ef = 0.372141; % Fermi energy (Ry)
ERANGE = [Ef-0.1 Ef+0.15]; % energy range for plot (Ry)
ry2ev = 13.605698066; % Ry -> eV conversion factor
pwr = 1/1; % power for result plotting
 % 1 - linear scale, 1/2 - sqrt, etc.
 % 0 - folded bands (needs wth = 0)
msz = 10; % marker size for plot
lwdth = 0.5; % plot line width
PLTSZ = [1 1 600/1.5 300/1.5]; % plot size
wth = 0.05; % threshold weight
clrmp = jet;% flipud(gray)
% flipud(pink)
% flipud(hot)
% flipud(autumn)
% cool
% flipud(bone)
% flipud(jet)
% jet
G = [0.038904 -0.012968 -0.012968;
 0.00  0.036679 -0.018340;
 0.00  0.00  0.031765]; % Reciprocal latt. vect. from *.outputkgen


%% INITIALIZATION
[KEIG, EIG, W] = readinput(finpt); % read input data from file
% EIG - energy eigenvalues
% KEIG - k-list for eigenvalues
% W - list of characters

%% MAIN
L = [];
ENE = [];
WGHT = [];
for i=1 : 3
G(i,:)=G(i,:)*FOLDS(i); % rescale reciprocal lattice vectors 
end % from supercell to primitive cell
dl = 0; % cumulative length of the path
KPATH = coordTransform(KPATH,G);
KEIG = coordTransform(KEIG,G);
XTICKS = [0];
for ikp = 1 : size(KPATH,1)-1
B = KPATH(ikp,:) - KPATH(ikp+1,:);
dk = sqrt(dot(B,B));
XTICKS = [XTICKS; XTICKS(ikp)+dk];
for j = 1 : length(EIG)
if EIG(j) > ERANGE(1) && EIG(j) < ERANGE(2) && W(j) >= wth
dist = dp2l( KEIG(j,:) , KPATH(ikp,:) , KPATH(ikp+1,:) );
if dist < eps % k-point is on the path
A = KPATH(ikp,:) - KEIG(j,:);
x = dot(A,B)/dk;
if x > 0  &&  x-dk < eps % k-point is within the path range
L = [L; x+dl]; % append k-point coordinate along the path
ENE = [ENE; EIG(j)]; % append energy list
WGHT = [WGHT; W(j)];
end
end
end
end
dl = dl + dk;
end

%% Plot results
hFig = figure(1);

% Fig 1(a)
subplot(1,2,1);
set(hFig, 'Position', PLTSZ, 'PaperPositionMode','auto')
map = colormap(clrmp);
WGHTRS = rescale(WGHT,pwr);
scatter(L,(ENE-Ef)*ry2ev, WGHTRS*msz, WGHTRS,'LineWidth',lwdth);
hold on;
axis([0 max(L) min((ENE-Ef)*ry2ev) max((ENE-Ef)*ry2ev)])
yticks = get(gca,'ytick');
set(gca,'YTick',yticks);
for i = 1 : length(yticks)
newYTick{i} = sprintf('%1.1f',yticks(i));
end
set(gca,'YTickLabel',newYTick);
hline = plot([0 XTICKS(end)],[0 0]); % Fermi level
set(hline,'Color','k','LineStyle','--');
set(gca,'XTick',XTICKS);
set(gca,'XTickLabel',KLABEL);
set(gca,'XGrid','on', 'GridLineStyle','-');
caxis([0 1]); % normalize

Re: [Wien] Integral of DOS

2016-05-18 Thread Toshiyuki Fukumoto


Dear WIEN2k users,

Thank you very much for your kind answer, Dr. Tran.
Now, please let me ask some other questions.

In the non-spin polarized case,
I also calculated DOS of Ca3SnO with the spin-orbit interaction.
Then, I got the "case.outputt" file with following statements,


NUMBER OF ELECTRONS UP TO EF :   50.0002

DOS in states/Ry/spin .


However, the unit of DOS was "States/eV"
for the plotted DOS in the "dosplot" tab of the w2w web.

Then, which unit is used for DOS calculation
in this non-spin polarized case, states/Ry/spin or states/Ry ?

Best Regards,
Toshiyuki Fukumoto

On 2016-05-18 22:57, t...@theochem.tuwien.ac.at wrote:

Hi,

The DOS does not include the core electrons.
28 electrons minus 12 core electrons = 16

F. Tran

On Wednesday 2016-05-18 15:46, Toshiyuki Fukumoto wrote:


Date: Wed, 18 May 2016 15:46:54
From: Toshiyuki Fukumoto 
Reply-To: A Mailing list for WIEN2k users 


To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Integral of DOS

Dear WIEN2k users,

I would like to ask a question about the DOS calculations with 
WEIN2k.


I calculated the DOS of TiC following the user guide and
ascertained that the behavior of DOS corresponded with that in the 
user guide.


Also, I tried to check wether or not the integral of DOS is correct.
While the number of electrons in TiC per unit cell is 14 
(=(22*4+6*4)/8),

however, the integral of DOS in "case.outputt" shown below is 16,


NUMBER OF ELECTRONS UP TO EF   : 16.0002 .


My question:
Although, it is said that the number of electrons can be 
underestimated

in previous email titled "[Wien] missing electrons"

(http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-August/003226.html),
is it overestimated in this case?

Or do I seem to misunderstand something ?

Thank you very much in advance for your kind answers.

Best Regards,
Toshiyuki Fukumoto
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--

 福元敏之(ふくもと としゆき)
 博士課程後期1年

 名古屋大学 工学研究科 マテリアル理工学専攻
 応用物理学分野 田仲研究室(物性基礎工学研究グループ)
 〒464-8603
 名古屋市 千種区 不老町

 E-Mail:fukumoto.toshiy...@d.mbox.nagoya-u.ac.jp



 Toshiyuki Fukumoto
 student of Ph. D.

 Affiliation :
 Solid State Engineering Group(Tanaka Lab),
 Department of Applied Physics,
 Graduate School / School of Engineering,
 Nagoya University.

 Adress : Furo-cho, Chikusa-ku, Nagoya, Japan 464-8603.

 E-mail : fukumoto.toshiy...@d.mbox.nagoya-u.ac.jp

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[Wien] Reg: Difference in the total energy with and without including spin-orbit coupling

2016-05-18 Thread Peram sreenivasa reddy

Dear WIEN2k,

I am working on six cubic metallic systems. I did total energy calculations
with including spin-orbit coupling and without including spin-orbit
coupling. The energy difference between these two type of calculations is
0.70188367 Ry, 0.83293372 Ry, 0.96565226 Ry, 0.8189581 Ry, 0.94934189 Ry
and 1.07940931 Ry.

1. Is it correct to get this amount of energy difference?

2. Is it possible to get the given energy difference with and without
including spin-orbit coupling effect.

3. Please suggest any references where can get energy differece around 1 Ry
unit.


Thanking you.
-- 
*P.V.SREENIVASA REDDY*

*Research ScholarDepartment of Physics*
*Indian Institute of Technology*
*Hyderabad*
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[Wien] x nn failed

2016-05-18 Thread ben abdallah houda

Dear usersI have just finish installation of wien2k code, but when I start with 
x nn it writes x nn failed. Please can someone help me. Thanks for your help

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Re: [Wien] Integral of DOS

2016-05-18 Thread tran


Hi,

The DOS does not include the core electrons.
28 electrons minus 12 core electrons = 16

F. Tran

On Wednesday 2016-05-18 15:46, Toshiyuki Fukumoto wrote:


Date: Wed, 18 May 2016 15:46:54
From: Toshiyuki Fukumoto 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Integral of DOS

Dear WIEN2k users,

I would like to ask a question about the DOS calculations with WEIN2k.

I calculated the DOS of TiC following the user guide and
ascertained that the behavior of DOS corresponded with that in the user guide.

Also, I tried to check wether or not the integral of DOS is correct.
While the number of electrons in TiC per unit cell is 14 (=(22*4+6*4)/8),
however, the integral of DOS in "case.outputt" shown below is 16,


NUMBER OF ELECTRONS UP TO EF   : 16.0002 .


My question:
Although, it is said that the number of electrons can be underestimated
in previous email titled "[Wien] missing electrons"
(http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-August/003226.html),
is it overestimated in this case?

Or do I seem to misunderstand something ?

Thank you very much in advance for your kind answers.

Best Regards,
Toshiyuki Fukumoto
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[Wien] Integral of DOS

2016-05-18 Thread Toshiyuki Fukumoto


Dear WIEN2k users,

I would like to ask a question about the DOS calculations with WEIN2k.

I calculated the DOS of TiC following the user guide and
ascertained that the behavior of DOS corresponded with that in the user 
guide.


Also, I tried to check wether or not the integral of DOS is correct.
While the number of electrons in TiC per unit cell is 14 
(=(22*4+6*4)/8),

however, the integral of DOS in "case.outputt" shown below is 16,


NUMBER OF ELECTRONS UP TO EF   : 16.0002 .


My question:
Although, it is said that the number of electrons can be underestimated
in previous email titled "[Wien] missing electrons"
(http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-August/003226.html),
is it overestimated in this case?

Or do I seem to misunderstand something ?

Thank you very much in advance for your kind answers.

Best Regards,
Toshiyuki Fukumoto
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Re: [Wien] need your help

2016-05-18 Thread Peter Blaha

Sending the struct file alone might not help, because how should we know 
"what you want to do" ?


You have to describe your problem, say where you got the "input" to your 
struct file and then attach it to the mail.


PS: Make sure to send everything only as text, no html, as there is a 
size limit on the mailing list.


On 05/18/2016 12:10 PM, sikander Azam wrote:

Dear Sir Peter Blaha
Sir could you help me in this regards, should I send you the struct file
to correct it.
Regards
Sikander

On Wed, May 18, 2016 at 3:09 AM, Peter Blaha
> wrote:

Your sphere radii are much too small (RMT of Mo ??).

This comes because your structure is wrong:  Bohr/angstroem; wrong
positions, coordinates in wrong setting, ...


On 05/18/2016 10:17 AM, sikander Azam wrote:

Dear All
During initialization I got the following problem, please help me in
fixing the following error
WARNING:0.383  Mo  CORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density
superposition
:WARNING: Or: rerun lstart with lower E-core separation energy

Atomic configuration for atom: Fe  1 Z= 26.00
E-up(Ry)  E-dn(Ry)  Occupancy  q/sphere  core-state
1S-514.095041   -514.094276
  1.00  1.001.  T
2S-60.041560-59.960081  1.00  1.001.  T
2P*-51.735114-51.674398  1.00  1.001.  T
2P-50.818455-50.755970  2.00  2.001.  T
3S  -6.75-6.610350  1.00  1.000.9952  F
3P*-4.383762-4.196663  1.00  1.000.9878  F
3P  -4.271030-4.084851  2.00  2.000.9868  F
3D*-0.475683-0.307332  2.00  2.000.8516  F
3D  -0.464949-0.297118  2.50  0.000.8615  F
4S  -0.376342-0.307758  1.00  0.500.1424  F

Atomic configuration for atom: V  1  Z= 23.00
E-up(Ry)  E-dn(Ry)  Occupancy  q/sphere  core-state
1S-394.216765   -394.217031
  1.00  1.001.  T
2S-44.285602-44.261618  1.00  1.000.9986  T
2P*-37.319651-37.301507  1.00  1.000.9987  T
2P-36.798079-36.779499  2.00  2.000.9986  T
3S  -5.189787-5.120433  1.00  1.000.4336  F
3P*-3.305536-3.237169  1.00  1.000.3895  F
3P  -3.244369-3.176159  2.00  2.000.3815  F
3D*-0.407710-0.348553  2.00  1.000.2644  F
4S  -0.353341-0.336743  1.00  1.000.0260  F

:WARNING:0.011  VCORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density
superposition
:WARNING: Or: rerun lstart with lower E-core separation energy

Atomic configuration for atom: O  1  Z=  8.00
E-up(Ry)  E-dn(Ry)  Occupancy  q/sphere  core-state
1S-37.835755-37.745366  1.00  1.001.  T
2S  -1.852847-1.614226  1.00  1.000.7452  F
2P*-0.752776-0.529460  1.00  1.000.6599  F
2P  -0.74-0.526947  2.00  0.000.6835  F
LSTART ENDS
0.982u 0.021s 0:05.60 17.8%0+0k 8+4656io 0pf+0w
WARNING:  0.383 Mo  CORE electrons leak out of MT-sphere 
WARNING:  0.011 VCORE electrons leak out of MT-sphere 
WARNING:  0.011 VCORE electrons leak out of MT-sphere 
check 4323271.outputst how much core charge leaks out
if you continue, file .lcore will be created and the
scf-cycle
will be run with core-density superposition
alternatively you can rerun lstart with a smaller ECORE
Thanks in advance
Regards
Azam


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--

   P.Blaha
--
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.at
WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--

Re: [Wien] need your help

2016-05-18 Thread sikander Azam

Dear Sir Peter Blaha
Sir could you help me in this regards, should I send you the struct file to
correct it.
Regards
Sikander

On Wed, May 18, 2016 at 3:09 AM, Peter Blaha 
wrote:

> Your sphere radii are much too small (RMT of Mo ??).
>
> This comes because your structure is wrong:  Bohr/angstroem; wrong
> positions, coordinates in wrong setting, ...
>
>
> On 05/18/2016 10:17 AM, sikander Azam wrote:
>
>> Dear All
>> During initialization I got the following problem, please help me in
>> fixing the following error
>> WARNING:0.383  Mo  CORE electrons leak out of MT-sphere 
>> :WARNING: touch .lcore and run scf-cycle with core density superposition
>> :WARNING: Or: rerun lstart with lower E-core separation energy
>>
>> Atomic configuration for atom: Fe  1 Z= 26.00
>>E-up(Ry)  E-dn(Ry)  Occupancy  q/sphere  core-state
>>1S-514.095041  -514.094276  1.00  1.001.  T
>>2S-60.041560-59.960081  1.00  1.001.  T
>>2P*-51.735114-51.674398  1.00  1.001.  T
>>2P-50.818455-50.755970  2.00  2.001.  T
>>3S  -6.75-6.610350  1.00  1.000.9952  F
>>3P*-4.383762-4.196663  1.00  1.000.9878  F
>>3P  -4.271030-4.084851  2.00  2.000.9868  F
>>3D*-0.475683-0.307332  2.00  2.000.8516  F
>>3D  -0.464949-0.297118  2.50  0.000.8615  F
>>4S  -0.376342-0.307758  1.00  0.500.1424  F
>>
>> Atomic configuration for atom: V  1  Z= 23.00
>>E-up(Ry)  E-dn(Ry)  Occupancy  q/sphere  core-state
>>1S-394.216765  -394.217031  1.00  1.001.  T
>>2S-44.285602-44.261618  1.00  1.000.9986  T
>>2P*-37.319651-37.301507  1.00  1.000.9987  T
>>2P-36.798079-36.779499  2.00  2.000.9986  T
>>3S  -5.189787-5.120433  1.00  1.000.4336  F
>>3P*-3.305536-3.237169  1.00  1.000.3895  F
>>3P  -3.244369-3.176159  2.00  2.000.3815  F
>>3D*-0.407710-0.348553  2.00  1.000.2644  F
>>4S  -0.353341-0.336743  1.00  1.000.0260  F
>>
>> :WARNING:0.011  VCORE electrons leak out of MT-sphere 
>> :WARNING: touch .lcore and run scf-cycle with core density superposition
>> :WARNING: Or: rerun lstart with lower E-core separation energy
>>
>> Atomic configuration for atom: O  1  Z=  8.00
>>E-up(Ry)  E-dn(Ry)  Occupancy  q/sphere  core-state
>>1S-37.835755-37.745366  1.00  1.001.  T
>>2S  -1.852847-1.614226  1.00  1.000.7452  F
>>2P*-0.752776-0.529460  1.00  1.000.6599  F
>>2P  -0.74-0.526947  2.00  0.000.6835  F
>> LSTART ENDS
>> 0.982u 0.021s 0:05.60 17.8%0+0k 8+4656io 0pf+0w
>> WARNING:  0.383 Mo  CORE electrons leak out of MT-sphere 
>> WARNING:  0.011 VCORE electrons leak out of MT-sphere 
>> WARNING:  0.011 VCORE electrons leak out of MT-sphere 
>>check 4323271.outputst how much core charge leaks out
>>if you continue, file .lcore will be created and the scf-cycle
>>will be run with core-density superposition
>>alternatively you can rerun lstart with a smaller ECORE
>> Thanks in advance
>> Regards
>> Azam
>>
>>
>> ___
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>> 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
>>
>>
> --
>
>   P.Blaha
> --
> 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/staff/tc_group_e.php
> --
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Re: [Wien] need your help

2016-05-18 Thread Peter Blaha


Your sphere radii are much too small (RMT of Mo ??).

This comes because your structure is wrong:  Bohr/angstroem; wrong 
positions, coordinates in wrong setting, ...


On 05/18/2016 10:17 AM, sikander Azam wrote:

Dear All
During initialization I got the following problem, please help me in
fixing the following error
WARNING:0.383  Mo  CORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy

Atomic configuration for atom: Fe  1 Z= 26.00
   E-up(Ry)  E-dn(Ry)  Occupancy  q/sphere  core-state
   1S-514.095041  -514.094276  1.00  1.001.  T
   2S-60.041560-59.960081  1.00  1.001.  T
   2P*-51.735114-51.674398  1.00  1.001.  T
   2P-50.818455-50.755970  2.00  2.001.  T
   3S  -6.75-6.610350  1.00  1.000.9952  F
   3P*-4.383762-4.196663  1.00  1.000.9878  F
   3P  -4.271030-4.084851  2.00  2.000.9868  F
   3D*-0.475683-0.307332  2.00  2.000.8516  F
   3D  -0.464949-0.297118  2.50  0.000.8615  F
   4S  -0.376342-0.307758  1.00  0.500.1424  F

Atomic configuration for atom: V  1  Z= 23.00
   E-up(Ry)  E-dn(Ry)  Occupancy  q/sphere  core-state
   1S-394.216765  -394.217031  1.00  1.001.  T
   2S-44.285602-44.261618  1.00  1.000.9986  T
   2P*-37.319651-37.301507  1.00  1.000.9987  T
   2P-36.798079-36.779499  2.00  2.000.9986  T
   3S  -5.189787-5.120433  1.00  1.000.4336  F
   3P*-3.305536-3.237169  1.00  1.000.3895  F
   3P  -3.244369-3.176159  2.00  2.000.3815  F
   3D*-0.407710-0.348553  2.00  1.000.2644  F
   4S  -0.353341-0.336743  1.00  1.000.0260  F

:WARNING:0.011  VCORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy

Atomic configuration for atom: O  1  Z=  8.00
   E-up(Ry)  E-dn(Ry)  Occupancy  q/sphere  core-state
   1S-37.835755-37.745366  1.00  1.001.  T
   2S  -1.852847-1.614226  1.00  1.000.7452  F
   2P*-0.752776-0.529460  1.00  1.000.6599  F
   2P  -0.74-0.526947  2.00  0.000.6835  F
LSTART ENDS
0.982u 0.021s 0:05.60 17.8%0+0k 8+4656io 0pf+0w
WARNING:  0.383 Mo  CORE electrons leak out of MT-sphere 
WARNING:  0.011 VCORE electrons leak out of MT-sphere 
WARNING:  0.011 VCORE electrons leak out of MT-sphere 
   check 4323271.outputst how much core charge leaks out
   if you continue, file .lcore will be created and the scf-cycle
   will be run with core-density superposition
   alternatively you can rerun lstart with a smaller ECORE
Thanks in advance
Regards
Azam


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--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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[Wien] need your help

2016-05-18 Thread sikander Azam

Dear All
During initialization I got the following problem, please help me in fixing
the following error
WARNING:0.383  Mo  CORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy

Atomic configuration for atom: Fe  1 Z= 26.00
  E-up(Ry)  E-dn(Ry)  Occupancy  q/sphere  core-state
  1S-514.095041  -514.094276  1.00  1.001.  T
  2S-60.041560-59.960081  1.00  1.001.  T
  2P*-51.735114-51.674398  1.00  1.001.  T
  2P-50.818455-50.755970  2.00  2.001.  T
  3S  -6.75-6.610350  1.00  1.000.9952  F
  3P*-4.383762-4.196663  1.00  1.000.9878  F
  3P  -4.271030-4.084851  2.00  2.000.9868  F
  3D*-0.475683-0.307332  2.00  2.000.8516  F
  3D  -0.464949-0.297118  2.50  0.000.8615  F
  4S  -0.376342-0.307758  1.00  0.500.1424  F

Atomic configuration for atom: V  1  Z= 23.00
  E-up(Ry)  E-dn(Ry)  Occupancy  q/sphere  core-state
  1S-394.216765  -394.217031  1.00  1.001.  T
  2S-44.285602-44.261618  1.00  1.000.9986  T
  2P*-37.319651-37.301507  1.00  1.000.9987  T
  2P-36.798079-36.779499  2.00  2.000.9986  T
  3S  -5.189787-5.120433  1.00  1.000.4336  F
  3P*-3.305536-3.237169  1.00  1.000.3895  F
  3P  -3.244369-3.176159  2.00  2.000.3815  F
  3D*-0.407710-0.348553  2.00  1.000.2644  F
  4S  -0.353341-0.336743  1.00  1.000.0260  F

:WARNING:0.011  VCORE electrons leak out of MT-sphere 
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-core separation energy

Atomic configuration for atom: O  1  Z=  8.00
  E-up(Ry)  E-dn(Ry)  Occupancy  q/sphere  core-state
  1S-37.835755-37.745366  1.00  1.001.  T
  2S  -1.852847-1.614226  1.00  1.000.7452  F
  2P*-0.752776-0.529460  1.00  1.000.6599  F
  2P  -0.74-0.526947  2.00  0.000.6835  F
LSTART ENDS
0.982u 0.021s 0:05.60 17.8%0+0k 8+4656io 0pf+0w
WARNING:  0.383 Mo  CORE electrons leak out of MT-sphere 
WARNING:  0.011 VCORE electrons leak out of MT-sphere 
WARNING:  0.011 VCORE electrons leak out of MT-sphere 
  check 4323271.outputst how much core charge leaks out
  if you continue, file .lcore will be created and the scf-cycle
  will be run with core-density superposition
  alternatively you can rerun lstart with a smaller ECORE
Thanks in advance
Regards
Azam
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Re: [Wien] fold2Bloch installation problem.

2016-05-18 Thread Dr. Sanjeev Kumar Srivastava

I'll be waiting for Dr. Polak's code.

Regards

Sanjeev


Dr. Sanjeev Kumar Srivastava
Associate Professor
Department of Physics
Indian Institute of Technology Kharagpur
Kharagpur 721302
India

Ph.: 0091-3222-283854 (Office)
 0091-3222-283855 (Residence)
Mobile:  0091-9735444091
--

- Original Message -
From: "Dr. Sanjeev Kumar Srivastava" 
To: "A Mailing list for WIEN2k users" 
Sent: Wednesday, May 18, 2016 10:28:42 AM
Subject: Re: [Wien] fold2Bloch installation problem.

Thanks a lot Gavin and Oleg. 
Following is the ubs_dots.m file which I downloaded and ran in Matlab and got 
the error. To understand the unfolding/folding concepts and be able to use it, 
it seems I need more of knowledge. Will come back to you when I can frame the 
question much more precisely.

$$
function ubs_dots
% Plot undolded band structure
% 
% modified 21 Jan 2016

%% Init. parameters
KPATH = [1/2 0 0; ...
 0 0 0; ...
 1/2 1/2 0]; % k-point path
FOLDS = [1 2 3]; % multiplicity in the corresponding directions used when 
constructing the super-cell
KLABEL = {'L'; 'G'; 'X'};
finpt = '6-atom2D.f2b'; % input file name
Ef = 0.372141; % Fermi energy (Ry)
ERANGE = [Ef-0.1 Ef+0.15]; % energy range for plot (Ry)
ry2ev = 13.605698066; % Ry -> eV conversion factor
pwr = 1/1; % power for result plotting
 % 1 - linear scale, 1/2 - sqrt, etc.
 % 0 - folded bands (needs wth = 0)
msz = 10; % marker size for plot
lwdth = 0.5; % plot line width
PLTSZ = [1 1 600/1.5 300/1.5]; % plot size
wth = 0.05; % threshold weight
clrmp = jet;% flipud(gray)
% flipud(pink)
% flipud(hot)
% flipud(autumn)
% cool
% flipud(bone)
% flipud(jet)
% jet
G = [0.038904 -0.012968 -0.012968;
 0.00  0.036679 -0.018340;
 0.00  0.00  0.031765]; % Reciprocal latt. vect. from *.outputkgen


%% INITIALIZATION
[KEIG, EIG, W] = readinput(finpt); % read input data from file
% EIG - energy eigenvalues
% KEIG - k-list for eigenvalues
% W - list of characters

%% MAIN
L = [];
ENE = [];
WGHT = [];
for i=1 : 3
G(i,:)=G(i,:)*FOLDS(i); % rescale reciprocal lattice vectors 
end % from supercell to primitive cell
dl = 0; % cumulative length of the path
KPATH = coordTransform(KPATH,G);
KEIG = coordTransform(KEIG,G);
XTICKS = [0];
for ikp = 1 : size(KPATH,1)-1
B = KPATH(ikp,:) - KPATH(ikp+1,:);
dk = sqrt(dot(B,B));
XTICKS = [XTICKS; XTICKS(ikp)+dk];
for j = 1 : length(EIG)
if EIG(j) > ERANGE(1) && EIG(j) < ERANGE(2) && W(j) >= wth
dist = dp2l( KEIG(j,:) , KPATH(ikp,:) , KPATH(ikp+1,:) );
if dist < eps % k-point is on the path
A = KPATH(ikp,:) - KEIG(j,:);
x = dot(A,B)/dk;
if x > 0  &&  x-dk < eps % k-point is within the path range
L = [L; x+dl]; % append k-point coordinate along the path
ENE = [ENE; EIG(j)]; % append energy list
WGHT = [WGHT; W(j)];
end
end
end
end
dl = dl + dk;
end

%% Plot results
hFig = figure(1);

% Fig 1(a)
subplot(1,2,1);
set(hFig, 'Position', PLTSZ, 'PaperPositionMode','auto')
map = colormap(clrmp);
WGHTRS = rescale(WGHT,pwr);
scatter(L,(ENE-Ef)*ry2ev, WGHTRS*msz, WGHTRS,'LineWidth',lwdth);
hold on;
axis([0 max(L) min((ENE-Ef)*ry2ev) max((ENE-Ef)*ry2ev)])
yticks = get(gca,'ytick');
set(gca,'YTick',yticks);
for i = 1 : length(yticks)
newYTick{i} = sprintf('%1.1f',yticks(i));
end
set(gca,'YTickLabel',newYTick);
hline = plot([0 XTICKS(end)],[0 0]); % Fermi level
set(hline,'Color','k','LineStyle','--');
set(gca,'XTick',XTICKS);
set(gca,'XTickLabel',KLABEL);
set(gca,'XGrid','on', 'GridLineStyle','-');
caxis([0 1]); % normalize intensities to 1
xlabel('Wave vector')
ylabel('Energy (eV)')
axis([0 max(L) min((ENE-Ef)*ry2ev) max((ENE-Ef)*ry2ev)])
box on
hold off

% Fig 1(b)
subplot(1,2,2);
DAT = linspace(0,1,10);
DATX = ones(size(DAT));
DATRS = rescale(DAT,pwr);
scatter(DATX,DAT, DATRS*msz, DATRS,'LineWidth',lwdth);
caxis([0 1])
ylabel('Spectral weight')

% SAVE plot as *.eps
print( [finpt '.eps'], '-depsc')

% -
function W = coordTransform(V,G)
% transform vector V(:,3) in G(3,3) coord. system -> W(:,3) in Cartesian 
coordinates
% G vector elements are in columns!
W = zeros(size(V));
G = G'; % transform G
for i = 1:length(V)
W(i,:) = G(1,:)*V(i,1) + G(2,:)*V(i,2) + G(3,:)*V(i,3);
end;
% -
function WRESCL = rescale(W,pwr)
% rescale weights

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