[Wien] HOMO-LUMO

[chin Sabsu]

Dear Experts,
This query is about how to get HOMO-LUMO from Wien2k.
Please correct me if I am heading to the wrong calculation.


We see that the case.bands.agr file gives Fermi energy at VBM ( at top of VBM 
which we can call HOMO) and next level (CBM) is LUMO.
But from this band structure or scf file I do not see how to get HOMO-LUMO.
When we grep :FER,  it gives some value, ie 0.1255649057 Ry
>From band structure I get CBM= 1.5448 eV or 0.113540665 Ry.
If we set FER at 0.1255649057 Ry (considering it as VBM or HOMO) then CBM 
should be 0.1255649057 Ry+0.113540665 Ry =0.2391055707 Ry which we can call 
LUMO.
Could you please correct me if I am wrong in this calculation?




Kind regards
Chin S.




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Re: [Wien] RLO and SO for Cs based compound

[chin Sabsu]

Dear SirThank you very much for your inputs. I see on the 18.2 version of 
Wien2k and the p-energy parameters does not changes from the version 16.1.

I am aware about the  properties how to deal with optic but my concern is to 
how to identify the semicore p-states but confused about the RLO issue.
Let me conclude my understanding now:

Like, we have the electronic configuration of Cs, Te and I as below
Cs=[Xe] 6s1; I= [Kr] 4d10 5s2 5p5; Te=[Kr] 4d10 5s2 5p4
As we know "RLO are just a "basis set - enhancement".It is usually important to 
enhance the basis set for semicore p-states with RLOs, but not the 
valence/conduction band states. [1 and from your reply] "

So as Cs is having  only core p states while Te and I are having 
valence/conduction p states. 
We have El parameter for L=1 of Cs only in my cae ( -0.66 0.0010) for Te and I 
we do not have.
So, can I conclude that I should apply RLO for only Cs and not for Te and I?

If that is the case  then stuck if I take example of Pb as Pb has 
valence/conduction p-band states and accordingly we should not add RLO for Pb 
but I see people also use RLO for Pb.
Pb= [Xe] 4f14 5d10 6s2 6p2
Cs and Pb making me confused.


[1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11478.html 
 

 
 On Saturday, 11 August, 2018, 1:22:32 AM IST, chin Sabsu  
wrote: 





Hii List,

I want to apply SO with  pbe+mbj on a system (inorganic)   which is having  
Cesium, Tellurium, and Indium on Wien2k_16. For the same I am getting below 
-Energy parameters 

A. p-Energy parameters for Cs atom is :

 1    0.30 0. CONT 1
 1   -0.66 0.0010 CONT 1
 
B.   p-Energy parameters for Te atom is :
  1    0.30 0. CONT 1
 

C. p-Energy parameters for I atom is :
 1    0.30 0. CONT 1


1. May you please advice me whether I should consider RLO for all three atoms 
or only for Te/I or only Cs?
2. Or in general how to decide whether we need to add RLO or not?
I am applying SO on all these three atoms.

Any advice will be helpful.


With best regards

Chin S.







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[Wien] [SPAM?] RLO and SO for Cs based compound

[chin Sabsu]

Hii List,
I want to apply SO with  pbe+mbj on a system (inorganic)   which is having  
Cesium, Tellurium, and Indium on Wien2k_16. For the same I am getting below 
-Energy parameters 

A. p-Energy parameters for Cs atom is :
 1    0.30 0. CONT 1
 1   -0.66 0.0010 CONT 1
 
B.   p-Energy parameters for Te atom is :
  1    0.30 0. CONT 1
 

C. p-Energy parameters for I atom is :
 1    0.30 0. CONT 1

1. May you please advice me whether I should consider RLO for all three atoms 
or only for Te/I or only Cs?2. Or in general how to decide whether we need to 
add RLO or not?
I am applying SO on all these three atoms.
Any advice will be helpful.

With best regards

Chin S.






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[Wien] GGA vs PBE query

[chin Sabsu]

Dear All
For some case, I am getting optimized parameters with GGA while PBE is 
overestimating.
It is well known from the literature that for most of the cases, PBE is good 
for band structure.
So I am curious to know whether I  can do optimization with GGA and then use 
PBE with GGA optimized parameters?
Looking forward to hearing from you. 

Kind regardsBhamu
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Re: [Wien] precise decimal digits for COA ratio

[chin Sabsu]

 I received a reply from Dr. M Jamal and what he adviced (amended below) solved 
my issue.
"If you have all of your scf file, run 2Doptimize.job file again. It restores 
all of your Vconst files."

regardsChin S.

On Saturday, 28 July, 2018, 2:45:16 AM IST, Peter Blaha 
 wrote:  
 
 I don't know. ana2D was contributed by Morteza Jamal.
Maybe some output from gnuplot or numbers calculated by bc.

In any, that many digits are meaningless.

Am 27.07.2018 um 11:16 schrieb chin Sabsu:
> Dear Peter Sir
> 
> I have done 2D optimization for a case and I need to make Vconst* files 
> (manually, I deleted some that ana2D code gave).
> For example, I need to prepare like this:
> 
> 31.539224 13.55935 5021.80108 -197506.77004096 2.32601297259824401612    
> V-15.0_COA_-6.0
> 
> Here I see the decimal value for COA  is 21 (printed by the program).
> 
> I tried to get such a decimal precision (up to 21 decimal digit) but  I 
> could not succeed.
> 
> Could you please help me how to get such precise decimal digits for COA 
> ratio?
> 
> 
> Kind regards
> 
> Chin S.
> 
> 
> 
> 
> 
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-- 
--
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/tc_blaha-
 

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[Wien] precise decimal digits for COA ratio

[chin Sabsu]

Dear Peter Sir
I have done 2D optimization for a case and I need to make Vconst* files 
(manually, I deleted some that ana2D code gave).For example, I need to prepare 
like this: 
31.539224 13.55935 5021.80108 -197506.77004096 2.32601297259824401612    
V-15.0_COA_-6.0
Here I see the decimal value for COA  is 21 (printed by the program).
I tried to get such a decimal precision (up to 21 decimal digit) but  I could 
not succeed.
Could you please help me how to get such precise decimal digits for COA ratio?

Kind regards
Chin S.

 
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[Wien] information for some energy and potential values

[chin Sabsu]

Dear Wien2k Users,
Sorry to disturb you on this beautiful holiday!

I encounters a difficulty to understand meaning of below parameters or I should 
say I could not figured it out in which file I should set them:

(1) Wave function and potential expansion inside the muffin-tins are denoted by 
l_max_wf (with "wf" as superscript) and l_max_pot (with "pot" as superscript), 
respectively.

I know the l_max_wf can be set in case.in1(c)  (at second colum in second row 
of case.in1)
--case.in1-
WFFIL  EF= 0.5   (WFFIL, WFPRI, ENFIL, SUPWF)
  7.00 10   4   ELPA pxq hm (R-MT*K-MAX,MAX L IN 
WF,V-NMT,lib,gridshape,hm/lm)  


In above 10 is know as l_max_wf.  am I right?

Could you please conform which is l_max_pot or in which file it can be set?


(2) In which file I can set energy cut off for the expansion of wave function 
in the interstitial, Ene_max_wf (with "wf" as superscript), and for the 
potential, E_max_pot (with "pot" as superscript) ?

Sincerely
Chin S.






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Re: [Wien] O2 in triplet state?

[chin Sabsu]

 Dear Peter Sir,

I followed your advice and tried to run O_atom in the orthorhombic large box 
(27, 28, 29 Bohr) with the same rmt 1.1  that I used for O2_mol with GGA and 
TETRA.

In addition to the queries mentioned at the end of this email, I am mentioning 
main concern about what I did following your advice:


As the Oxygen atom by default has rmt 1.8. So for rmt 1.75 and 1.8 (rmt of 
Oxygen in the bulk material), I do not have any problem but with rmt 1.1 for 
O_atom  have the issue in 4th scf cycle.


structure, in1 and error message is mentioned below:

 'SELECT' - no energy limits found for atom   1  L= 0  
 'SELECT' - E-bottom -200.0   E-top   -0.33130

Then I put Ef in *.in1 -0.5 or what I get in *.scf1up but the error still 
persists.


My struct file is:
Title  
F   LATTICE,NONEQUIV.ATOMS:  1     
MODE OF CALC=RELA unit=bohr    
 27.00 28.0 29.00 90.00 90.00 90.00    
ATOM  -1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 8
O  NPT=  781  R0=0.0001 RMT= 1.1 Z:  8.000     
LOCAL ROT MATRIX:    1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  48  NUMBER OF SYMMETRY OPERATIONS

=*.in1 is==

WFFIL  EF=.0361760235299878   (WFFIL, WFPRI, ENFIL, SUPWF) 
  5.50 10   4   ELPA pxq hm (R-MT*K-MAX,MAX L IN 
WF,V-NMT,lib,gridshape,hm/lm)
  0.30    3  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30 0. CONT 1
 0   -1.45 0.0010 CONT 1
 1    0.30 0. CONT 1
K-VECTORS FROM UNIT:4   -9.0   1.5    17   emin / de (emax=Ef+de) / nband



I tried to run scf with changing Ef in case.in as suggested in FAQ, from 
*.scf1up but it was also not helpful.

Below files may help you to diagonise the issue:


===*.scfiup===

:LMAX-WF:   10   Non-Spherical LMAX:   4

  ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  O     
:e__0001: OVERALL ENERGY PARAMETER IS   -0.1638
  OVERALL BASIS SET ON ATOM IS LAPW
:E0_0001: E( 0)=    0.2362
 APW+lo

*scf2up==

:GAP (global)   :    0.0    Ry = 0.0   eV (metal)
:GAP (this spin):    0.0    Ry = 0.0   eV (metal)
 Bandranges (emin - emax) and occupancy:
:BAN1:   1   -0.185903   -0.185903  1.
:BAN2:   2   -0.078358   -0.078358  1.
:BAN3:   3    0.032829    0.032829  1.
:BAN4:   4    0.033166    0.033166  0.
:BAN5:   5    0.033256    0.033256  0.
:BAN6:   6    0.051651    0.051651  0.
:BAN7:   7    0.054297    0.054297  0.
:BAN8:   8    0.054327    0.054327  0.
    Energy to separate low and high  energystates : -999.0


:NOE  : NUMBER OF ELECTRONS  =   6.000

 : FER   : F E R M I - ENERGY(TETRAH.M.)=   0.0328305353
: GMA   : POTENTIAL AND CHARGE CUT-OFF  20.00 Ry**.5




:POS001: ATOM   -1 X,Y,Z = 0.0 0.0 0.0  MULT= 1  ZZ=  8.000  O  
   

   LMMAX 10
   LM=   0 0  2 0  2 2  4 0  4 2  4 4  6 0  6 2  6 4  6 6

:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =   0.2364    (RMT=  1.1000 )
:PCS001: PARTIAL CHARGES SPHERE =  1 
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ 
:QTL001: 0.2349 0.0014 0. 0. 0. 0. 0.0014 0. 0. 0. 
0. 0.
    Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
:EPL001:  0. 10.    0. 10.    0. 10.    0. 10.
    Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi 
:EPH001:  0.2349 -0.1646    0.0014  0.0328    0. 10.    0. 10.

  VXX VYY VZZ   UP TO R
:VZZ001:    -0.02002 0.04574    -0.02571   1.100

:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =   3.00

:SUM  : SUM OF EIGENVALUES =  -0.231432841



Sir, as you suggested that take rmt of O_atom and O2_mol same and then also 
keep this rmt in bulk system also.

Sir, how it would be possible with O rmt 1.1 in case of the bulk and its binary 
constituents?

If my system is ABO3 which is composed of AO+BO2.

In case of pristine bulk system A ,B and O has rmt of 2.5, 1.98 and 1.75 (as 
reported in the literature).

 In these binary cases, AO the rmt of both elements is 2.5. So how it is 
possible to keep rmt of O 1.1. yes, we can reduce rmt of A but how much? As 
suggested. the difference between rmt of largest and smallest sphere should not 
be more than 30%. So If we add 30% of 1.1. in 1.1 to set rmt of A then it comes 
1.43. If I set rmt of A 1.43 in bulk system (ABO3) then it does not work 
because rmt of B will make the issue. and for bulk A 

Re: [Wien] O2 in triplet state?

[chin Sabsu]

Thanks Sir for the detailed reply,

Let me do a set of calculation according to your suggestions.
Get back to you soon with results.

Regards
Chin S.
 

On Tuesday, 24 April, 2018, 11:22:55 AM IST, Peter Blaha 
<pbl...@theochem.tuwien.ac.at> wrote:  
 
 I do not find much sense in the data you sent ???

When you want to calculate the O2 binding energies, the  RMTs and RKmax 
values of O and O2 need to be IDENTICAL. And yes, break a bit the 
symmetry (use slightly different a,b,c) to get the lowest energy for 
atoms according to Hunds rule.
-

If you want to calculate cohesive/formation energies, you must use 
identical RMTs and "equivalent RKmax".

So for a Me_xO_y compound, you would first optimize the structure. 
Optimization in genergal involves lattice parameter (at least voluem) 
AND internal positions (forces).
Then you need to calculate the O2 energy and the Me (typical this is the 
metallic phase of this element, like bcc Fe or fcc Al,...).

To do so, you need to use a small RMT for O2 because of the samll bond 
length. Optimize the O2-distance eg. with 1 k-point and RMT 1.2 and 
RKMAX 5.5.

Then repeat your Me-O compound (in the relaxed minimum structure) with 
this same O-RMT (1.2) and also RKmax=5.5 (but a good k-mesh).

Finally do the Me phase (with the same Me-RMT as in your compound) and a 
RKmax= 5.5 / 1.2 * RMT(Me) !

Form the energy difference to find the cohesive energy.

Now repeat the O2, MeO and Me calculations, where you increase RKmax 
from 5.5 to eg. 6.0. Form again the difference. If it is stable, you are 
done, if not, increase RKMax again (6.6 or 7, depends also on your Me 
and compound) until you get a stable cohesive energy.

PS: When increasing RKmax, check the forces on the atoms if they remain 
small (usually they do unless you started much too small).




Am 23.04.2018 um 12:14 schrieb chin Sabsu:
> Dear Sir,
> I am thankful for the confirmation of the state of O2 molecule.
> 
> I am tried to reproduce some results for oxygen deficient system but I 
> see from my data that my system is not stable.
> 
> I started from the given lattice parameters, exact functionals,(GGA, as 
> suggested in the paper) rmt k-mesh etc.
> 
> The authors did not mention anything about how they have calculated the 
> formation energy and atomization energy. In my previous post your reply 
> with some notes, I followed the same data to simulate ground state 
> energy of O2 and O but still am not getting the reasonable results.
> 
> As I used data for O2 from FAQ and also tried according to the 
> information given in the literature paper.
> 
> I see there should not be any issue in calculating the O2 energy.
> 
> 
> My doubt is somewhere in the calculation of O (-sp) with below data:
> 
> 
> 
> Title
> F   LATTICE,NONEQUIV.ATOMS:  1
> MODE OF CALC=RELA unit=bohr
>   28.345900 28.345900 28.345900 90.00 90.00 90.00
> ATOM   1: X=0. Y=0. Z=0.
>    MULT= 1  ISPLIT= 2
> O  NPT=  781  R0=0.0001 RMT= 1.65000 Z:  8.000
> LOCAL ROT MATRIX:    1.000 0.000 0.000
>   0.000 1.000 0.000
>   0.000 0.000 1.000
>    48  NUMBER OF SYMMETRY OPERATIONS
> 
> 
> 
> and
> O
> He 3
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0  N
> 2,-2,2.0  N
> 2,-2,0.0  N
> 
>  END of input (instgen_lapw)
> 
> 
> below are data from O2 and O-atom with GGA
> 
> O_atom_rmt_1.75_rkmax_7     -149.86322972
> O_atom_rmt_1.1_rmkax_5.5     -150.0869798
> O2_mol_bondlength_1.21_rkmax_5.5     -300.1077091
> [O2_mol_1.21]\2     -150.05385455
> O3_mol_1.21     -450.16156365
> O2_mol_bondlength_1.219_rkmax_4.6     -299.95534741
> [O2_mol_1.219]\2     -149.977673705
> O3_mol_1.219     -449.933021115
> 
> 
> 
> In his previous post in response of my query, Prof. Alay advice about 
> calculating the ground state energy of O-atom by considering O atom cell 
> as orthorhombic to avoid any issue occurring from the occupancy of 
> P-states of O-atom. His statement is quoted below:
> 
> 
> "Computing the atomic energies of atoms like N and P in an FCC cell is 
> ok, however for O atom the high symmetry of the FCC cell results in 1/3  
> occupancies (for the 4th p electron of O) in the spin down case. Only using
> 
> a lower symmetry cell (orthorhombic) for O atom eliminates this issue."
> 
> 
> Could you please advise me whether my above data looks good or not.
> 
> If I have to follow the suggestion advanced by Prof. Alay, then how to 
> make an Orthorhombic cell for O-atom?
> 
> I have done three calculations for three materials but I am not getting 
> the ato

Re: [Wien] O2 in triplet state?

[chin Sabsu]

 Dear Sir,
I am thankful for the confirmation of the state of O2 molecule.

I am tried to reproduce some results for oxygen deficient system but I see from 
my data that my system is not stable.

I started from the given lattice parameters, exact functionals,(GGA, as 
suggested in the paper) rmt k-mesh etc.

The authors did not mention anything about how they have calculated the 
formation energy and atomization energy. In my previous post your reply with 
some notes, I followed the same data to simulate ground state energy of O2 and 
O but still am not getting the reasonable results.

As I used data for O2 from FAQ and also tried according to the information 
given in the literature paper.

I see there should not be any issue in calculating the O2 energy.


My doubt is somewhere in the calculation of O (-sp) with below data:



Title
F   LATTICE,NONEQUIV.ATOMS:  1
MODE OF CALC=RELA unit=bohr
 28.345900 28.345900 28.345900 90.00 90.00 90.00
ATOM   1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 2
O  NPT=  781  R0=0.0001 RMT= 1.65000 Z:  8.000
LOCAL ROT MATRIX:    1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  48  NUMBER OF SYMMETRY OPERATIONS



and
O
He 3  
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,2.0  N
2,-2,0.0  N

 END of input (instgen_lapw)


below are data from O2 and O-atom with GGA

 
| O_atom_rmt_1.75_rkmax_7 | -149.86322972 |
| O_atom_rmt_1.1_rmkax_5.5 | -150.0869798 |
| O2_mol_bondlength_1.21_rkmax_5.5 | -300.1077091 |
| [O2_mol_1.21]\2 | -150.05385455 |
| O3_mol_1.21 | -450.16156365 |
| O2_mol_bondlength_1.219_rkmax_4.6 | -299.95534741 |
| [O2_mol_1.219]\2 | -149.977673705 |
| O3_mol_1.219 | -449.933021115 |

 

In his previous post in response of my query, Prof. Alay advice about 
calculating the ground state energy of O-atom by considering O atom cell as 
orthorhombic to avoid any issue occurring from the occupancy of P-states of 
O-atom. His statement is quoted below:


"Computing the atomic energies of atoms like N and P in an FCC cell is ok, 
however for O atom the high symmetry of the FCC cell results in 1/3  
occupancies (for the 4th p electron of O) in the spin down case. Only using a 
lower symmetry cell (orthorhombic) for O atom eliminates this issue." 
Could you please advise me whether my above data looks good or not.

If I have to follow the suggestion advanced by Prof. Alay, then how to make an 
Orthorhombic cell for O-atom?

I have done three calculations for three materials but I am not getting the 
atomization and formation energy of O2 while the author reported similar 
statements in his papers.


Please help me to simulate the ground state energy of O2 and O taking care of 
occupancy of P orbitals.

Please let me know what additional information I can provide.


thank you very much for a big help.

 Chin S.



 
On Monday, 23 April, 2018, 10:32:22 AM IST, Peter Blaha 
<pbl...@theochem.tuwien.ac.at> wrote:  
 
 This is the configuration for a spin-polarized O atom.

And yes, this starting configuration will lead to the triplet state of 
O2 (when you perform spin-polarized calculations.)

Am 22.04.2018 um 08:16 schrieb chin Sabsu:
> Dear Users,
> 
> 
> Could you please advice me whether below *.inst form O2 in triplet 
> state? three e- in dn and one e- in up state?
> 
> 
> O
> He 3
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0  N
> 2,-2,2.0  N
> 2,-2,0.0  N
> 
>  END of input (instgen_lapw)
> 
> 
> Thanks and best regards,
> 
> Chin S.
> 
> 
> ___
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-- 
--
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/tc_blaha-
 

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[Wien] O2 in triplet state?

[chin Sabsu]

Dear Users,


Could you please advice me whether below *.inst form O2 in triplet state? three 
e- in dn and one e- in up state?


O
He 3  
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,2.0  N
2,-2,0.0  N

 END of input (instgen_lapw)


Thanks and best regards,

Chin S.
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Re: [Wien] optimization of pseudocubic structure

[chin Sabsu]

 Thank you Sir, I will try it!!
regards
Chin S.

On Thursday, 29 March, 2018, 1:05:32 PM IST, Fecher, Gerhard 
<fec...@uni-mainz.de> wrote:  
 
 If it is not cubic but orthorhombic (or hexagonal, or tetragonal) then you 
have to optimize as orthorhombic (etc.)

 or for whatever structure you mean with pseudocubic 

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von chin Sabsu 
[chinsa...@yahoo.in]
Gesendet: Donnerstag, 29. März 2018 08:43
An: A. Mailing List for WIEN2k Users
Betreff: [Wien] optimization of pseudocubic structure

Dear All,

Could you please tell me how to optimize pseudocubic structure in wien2k?
I looked over mailing list and the UG but I could not find any information.

regards

Chin S.
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[Wien] optimization of pseudocubic structure

[chin Sabsu]

Dear All,
Could you please tell me how to optimize pseudocubic structure in wien2k?I 
looked over mailing list and the UG but I could not find any information.
regards
Chin S.
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Re: [Wien] query for -hf with lapw2 for properties

[chin Sabsu]

 I convinced for band structure, thanks Sir!
for k-mesh: No!! I am using same k-mesh as used in scf.on saved pbe_scf > 
inithf (2x2x2 mesh) > run_kgen (2x2x2 mesh)> run_lapw ... -hf
and then DOS> optic> band.

On Tuesday 20 February 2018, 2:17:59 PM IST, <t...@theochem.tuwien.ac.at> 
wrote:  
 
 Hi,

For band structure:
the error message about the QTL stuff is important only if you are
interested in showing also the character of the bands in the plot.
If this is the case then, execute run_bandplothf_lapw with "-qtl":
run_bandplothf_lapw -p -qtl.

For optics:
Are you using a different k-mesh than the one for the SCF?


On Tuesday 2018-02-20 09:10, chin Sabsu wrote:

>Date: Tue, 20 Feb 2018 09:10:26
>From: chin Sabsu <chinsa...@yahoo.in>
>Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>Subject: Re: [Wien] query for -hf with lapw2 for properties
>
>Dear F. Tran Sir,
>
>I followed your advice and I calculated the properties in this order: DOSS, 
>optical and band structure.
>for DOS I do not see any problem now. I also see the band structure seems 
>calculated but with an error message and I am getting error for optical
>prop and the error message is undermentioned.
>
>steps were:
>
>x lapw1 -p
>x lapw2 -p -fermi -hf
>x_lapw optic -p -hf
>x_lapw joint -p -hf
>x_lapw kram -p
>
>run_bandplothf_lapw -p
>x spaghetti -hf -p
>
>
>First  I am mentioning error seen from job.out  file
>
>for optical:
>
>test.joint could not be opened - check def-file
>
>error message for band structure:
>
>test.outputhf created from 8 parallel files
> SPAGH: Read band energy from case.output1
> number of k-points read in case.vector= 111
> error reading QTLs (inconsistent qtl-file):
>  band:   3  k-point:  41
>  execution continued without fat-bands 
>0.046u 0.021s 0:00.28 21.4%    0+0k 0+8io 2pf+0w
>
>message from job.err file
>
>
> LAPW1 END
> LAPW1 END
> LAPW1 END
>LAPW2 - FERMI; weights written
> OPTIC END
> OPTIC END
> OPTIC END
>touch: cannot touch `/test.symmat': Read-only file system
>touch: cannot touch `/test.mommat2': Read-only file system
>touch: cannot touch `/test.mat_diag': Read-only file system
>touch: cannot touch `/test.mme': Read-only file system
>/test.symmat: Read-only file system.
>/test.symmat1: Read-only file system.
>/test.symmat2: Read-only file system.
>/test.mat_diag: Read-only file system.
>/test.mme: Read-only file system.
>rm: cannot remove `/test.symmat_1': No such file or directory
>rm: cannot remove `/test.mat_diag_1': No such file or directory
>rm: cannot remove `/test.mme_1': No such file or directory
>/test.symmat: Read-only file system.
>/test.symmat1: Read-only file system.
>/test.symmat2: Read-only file system.
>/test.mat_diag: Read-only file system.
>/test.mme: Read-only file system.
>rm: cannot remove `/test.symmat_2': No such file or directory
>rm: cannot remove `/test.mat_diag_2': No such file or directory
>rm: cannot remove `/test.mme_2': No such file or directory
>/test.symmat: Read-only file system.
>/test.symmat1: Read-only file system.
>/test.symmat2: Read-only file system.
>/test.mat_diag: Read-only file system.
>/test.mme: Read-only file system.
>rm: cannot remove `/test.symmat_3': No such file or directory
>rm: cannot remove `/test.mat_diag_3': No such file or directory
>rm: cannot remove `/test.mme_3': No such file or directory
>JOINT - ERROR
> LAPW1 END
> LAPW1 END
> LAPW1 END
> LAPW1 END
> LAPW1 END
> LAPW1 END
> LAPW1 END
> LAPW1 END
> HF    END
> HF    END
> HF    END
> HF    END
> HF    END
> HF    END
> HF    END
> HF    END
> SUMHFPARA END
>SPAGH END
>
>On Friday 16 February 2018, 7:15:00 PM IST, <t...@theochem.tuwien.ac.at> wrote:
>
>
>Which version of WIEN2k are you using?
>
>On Friday 2018-02-16 14:31, chin Sabsu wrote:
>
>>Date: Fri, 16 Feb 2018 14:31:16
>>From: chin Sabsu <chinsa...@yahoo.in>
>>Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>>To: A. Mailing List for WIEN2k Users <wien@zeus.theochem.tuwien.ac.at>
>>Subject: [Wien] query for -hf with lapw2 for properties
>>
>>Dear Wien2k Tran Sir and others,
>>
>>Do we need to put -hf switch with "x lapw2" when calculating the optical and
>>doss properties from YS-PBE0?
>>Without -hf I got optical and DOSs without any error but when I use -hf with
>>lapw2 I am getting an error:
>>
>> LAPW1 END
>> LAPW1 END
>> LAPW1 END
>>FERMI - Error
>> 

Re: [Wien] query for -hf with lapw2 for properties

[chin Sabsu]

 Dear F. Tran Sir,
I followed your advice and I calculated the properties in this order: DOSS, 
optical and band structure.for DOS I do not see any problem now. I also see the 
band structure seems calculated but with an error message and I am getting 
error for optical prop and the error message is undermentioned.

steps were:
x lapw1 -p
x lapw2 -p -fermi -hf
x_lapw optic -p -hf
x_lapw joint -p -hf
x_lapw kram -p

run_bandplothf_lapw -p
x spaghetti -hf -p

First  I am mentioning error seen from job.out  file

for optical:
test.joint could not be opened - check def-file
error message for band structure:
test.outputhf created from 8 parallel files
 SPAGH: Read band energy from case.output1
 number of k-points read in case.vector= 111
 error reading QTLs (inconsistent qtl-file):
  band:   3  k-point:  41
  execution continued without fat-bands 
0.046u 0.021s 0:00.28 21.4%    0+0k 0+8io 2pf+0w

message from job.err file


 LAPW1 END
 LAPW1 END
 LAPW1 END
LAPW2 - FERMI; weights written
 OPTIC END
 OPTIC END
 OPTIC END
touch: cannot touch `/test.symmat': Read-only file system
touch: cannot touch `/test.mommat2': Read-only file system
touch: cannot touch `/test.mat_diag': Read-only file system
touch: cannot touch `/test.mme': Read-only file system
/test.symmat: Read-only file system.
/test.symmat1: Read-only file system.
/test.symmat2: Read-only file system.
/test.mat_diag: Read-only file system.
/test.mme: Read-only file system.
rm: cannot remove `/test.symmat_1': No such file or directory
rm: cannot remove `/test.mat_diag_1': No such file or directory
rm: cannot remove `/test.mme_1': No such file or directory
/test.symmat: Read-only file system.
/test.symmat1: Read-only file system.
/test.symmat2: Read-only file system.
/test.mat_diag: Read-only file system.
/test.mme: Read-only file system.
rm: cannot remove `/test.symmat_2': No such file or directory
rm: cannot remove `/test.mat_diag_2': No such file or directory
rm: cannot remove `/test.mme_2': No such file or directory
/test.symmat: Read-only file system.
/test.symmat1: Read-only file system.
/test.symmat2: Read-only file system.
/test.mat_diag: Read-only file system.
/test.mme: Read-only file system.
rm: cannot remove `/test.symmat_3': No such file or directory
rm: cannot remove `/test.mat_diag_3': No such file or directory
rm: cannot remove `/test.mme_3': No such file or directory
JOINT - ERROR
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 HF    END
 HF    END
 HF    END
 HF    END
 HF    END
 HF    END
 HF    END
 HF    END
 SUMHFPARA END
SPAGH END

On Friday 16 February 2018, 7:15:00 PM IST, <t...@theochem.tuwien.ac.at> 
wrote:  
 
 Which version of WIEN2k are you using?

On Friday 2018-02-16 14:31, chin Sabsu wrote:

>Date: Fri, 16 Feb 2018 14:31:16
>From: chin Sabsu <chinsa...@yahoo.in>
>Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>To: A. Mailing List for WIEN2k Users <wien@zeus.theochem.tuwien.ac.at>
>Subject: [Wien] query for -hf with lapw2 for properties
>
>Dear Wien2k Tran Sir and others,
>
>Do we need to put -hf switch with "x lapw2" when calculating the optical and
>doss properties from YS-PBE0?
>Without -hf I got optical and DOSs without any error but when I use -hf with
>lapw2 I am getting an error:
>
> LAPW1 END
> LAPW1 END
> LAPW1 END
>FERMI - Error
> LEGAL END TETRA
> LAPW1 END
> LAPW1 END
> LAPW1 END
>FERMI - Error
> OPTIC END
> OPTIC END
> OPTIC END
>JOINT DOS END
>
>However, properties respective files are generated.
>
>Also, I used a 2x2x2 mesh (with 4x4x4 mesh one one scf cycle was taking more
>than 24 hrs and still not finished) for scf it gave me 3 kpoins in ibz and 8
>k-points in fbz file. I did not increase the k-mesh for band structure and
>optical properties as it takes much time (it is reported in the mailing list
>by someone that their calculations are taking a week to finish).
>
>Thanks for any suggestions!
>
>regards
>
>Chin S.
>
>
>
>
>
>
>
>
>
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Re: [Wien] query for -hf with lapw2 for properties

[chin Sabsu]

 Dear Sir,
It is Wien2k_17.1.doss files are empty and optical files are written!
log file is:
Fri Feb 16 19:19:05 IST 2018> (x) lapw lapw1 -p
Fri Feb 16 19:20:59 IST 2018> (x) lapw lapw2 -qtl -p -hf
Fri Feb 16 19:21:01 IST 2018> (x) lapw tetra -p
Fri Feb 16 19:21:02 IST 2018> (x) lapw1 -p
Fri Feb 16 19:22:55 IST 2018> (x) lapw2 -p -fermi -hf
Fri Feb 16 19:22:58 IST 2018> (x) lapw optic -p
Fri Feb 16 19:24:30 IST 2018> (x) lapw joint -p
Fri Feb 16 19:24:38 IST 2018> (x) lapw kram -p

below is a detailed error from job.err file (from job.out, I see "tetra 
tetra.def   failed" error only):

 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
FERMI - Error
forrtl: severe (24): end-of-file during read, unit 4, file 
/home/chin/wien_data/must/test.qtl
Image  PC    Routine    Line    Source  
   
tetra  004956AE  Unknown   Unknown  Unknown
tetra  00494146  Unknown   Unknown  Unknown
tetra  00453492  Unknown   Unknown  Unknown
tetra  00416E8C  Unknown   Unknown  Unknown
tetra  004163AC  Unknown   Unknown  Unknown
tetra  00432814  Unknown   Unknown  Unknown
tetra  00405819  MAIN__    219  tetra.f
tetra  0040320C  Unknown   Unknown  Unknown
libc.so.6  003FF541ECDD  Unknown   Unknown  Unknown
tetra  00403109  Unknown   Unknown  Unknown
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
FERMI - Error
 OPTIC END
 OPTIC END
 OPTIC END
 OPTIC END
 OPTIC END
 OPTIC END
 OPTIC END
 OPTIC END
JOINT DOS END

On Friday 16 February 2018, 7:15:00 PM IST, t...@theochem.tuwien.ac.at 
<t...@theochem.tuwien.ac.at> wrote:  
 
 Which version of WIEN2k are you using?

On Friday 2018-02-16 14:31, chin Sabsu wrote:

>Date: Fri, 16 Feb 2018 14:31:16
>From: chin Sabsu <chinsa...@yahoo.in>
>Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>To: A. Mailing List for WIEN2k Users <wien@zeus.theochem.tuwien.ac.at>
>Subject: [Wien] query for -hf with lapw2 for properties
>
>Dear Wien2k Tran Sir and others,
>
>Do we need to put -hf switch with "x lapw2" when calculating the optical and
>doss properties from YS-PBE0?
>Without -hf I got optical and DOSs without any error but when I use -hf with
>lapw2 I am getting an error:
>
> LAPW1 END
> LAPW1 END
> LAPW1 END
>FERMI - Error
> LEGAL END TETRA
> LAPW1 END
> LAPW1 END
> LAPW1 END
>FERMI - Error
> OPTIC END
> OPTIC END
> OPTIC END
>JOINT DOS END
>
>However, properties respective files are generated.
>
>Also, I used a 2x2x2 mesh (with 4x4x4 mesh one one scf cycle was taking more
>than 24 hrs and still not finished) for scf it gave me 3 kpoins in ibz and 8
>k-points in fbz file. I did not increase the k-mesh for band structure and
>optical properties as it takes much time (it is reported in the mailing list
>by someone that their calculations are taking a week to finish).
>
>Thanks for any suggestions!
>
>regards
>
>Chin S.
>
>
>
>
>
>
>
>
>
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[Wien] query for -hf with lapw2 for properties

[chin Sabsu]

Dear Wien2k Tran Sir and others,
Do we need to put -hf switch with "x lapw2" when calculating the optical and 
doss properties from YS-PBE0?Without -hf I got optical and DOSs without any 
error but when I use -hf with lapw2 I am getting an error:
 LAPW1 END
 LAPW1 END
 LAPW1 END
FERMI - Error
 LEGAL END TETRA
 LAPW1 END
 LAPW1 END
 LAPW1 END
FERMI - Error
 OPTIC END
 OPTIC END
 OPTIC END
JOINT DOS END
However, properties respective files are generated.
Also, I used a 2x2x2 mesh (with 4x4x4 mesh one one scf cycle was taking more 
than 24 hrs and still not finished) for scf it gave me 3 kpoins in ibz and 8 
k-points in fbz file. I did not increase the k-mesh for band structure and 
optical properties as it takes much time (it is reported in the mailing list by 
someone that their calculations are taking a week to finish).
Thanks for any suggestions!
regards
Chin S.



 



 
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Re: [Wien] regarding k-mesh and tolf

[chin Sabsu]

Dear Xavier Sir,
Sorry, I understood my mistake in my phonon bands. I must go for higher 
supercell distorted structures and the present bands are not the accurate one. 
However, the rest queries are still looking for the answer.
PBE0 is good for optimization?From your experience how much time it will take 
for optimization? Due to limited facilities, your answer will help me a lot.
One alternative for me is (as adviced by you in a thread in quite past), I will 
optimize the structure from Wien2k and the phonon calculations will be carried 
out on QE.
Thank you very much for the excellent and productive reply.
Chin S.

 

On Sunday 28 January 2018, 3:31:32 PM IST, chin Sabsu <chinsa...@yahoo.in> 
wrote:  
 
  Thanks Sir for your valuable time for me.I will try to use PBE0. I am using 
PBE0  first time and do not know how much time wien2k will take for it. I will 
update here if I get an update.
Anyway, I have calculated phonon bands using PBESol for my two systems (one 
showing zero bandgaps and another showing some band gap) with 1x1x1 supercell. 
The list is not allowing to send docs me so the same I am sending you in your 
private email (anyone else interested can ask me for the bands). The phonon 
band ( case_1.pdf , the one which giving zero band gap) is showing that 
structure is thermodynamically not stable while another case (case_2.pdf; the 
one which is showing some band gap) is thermodynamically stable. Anyway, more 
comments can be made after having accurate/PBE0 calculations. I am also sending 
you FORCE_SETS file.
Again thanks a lot for your kind help.
Regards
Chin S.

 
 
On Sunday 28 January 2018, 2:52:34 PM IST, Xavier Rocquefelte 
<xavier.rocquefe...@univ-rennes1.fr> wrote:  
 
  
Here is a link towards a paper which treats such systems using GGA and HSE06. 
Indeed, with GGA the band gap is nearly zero for some of them. 
 
 
https://arxiv.org/pdf/1706.08674.pdf
 
The point is that it seems to me that it will not be too much problematic 
although your band gap is zero if the bands are simply touching at the Fermi 
level. 
 
 
You must check your band structure first. 
 
 
In the paper they show HSEO6 band structures which clearly confirm that GGA+U 
or onsite-hybrid will not be useful. 
 
 
One option for you could be to do band structure using GGA and Full-hybrid 
(HSE06 or PBE0) to compare and discuss the differences. Then if the difference 
is only band gap reduction, you could use GGA for the phonons calculations. In 
addition, it will allow you to estimate the residual forces using both GGA and 
hybrid, which will be one more confirmation (or not) that GGA is sufficient for 
your system. 
 
 
Cheers
 
Xavier
 
 
 Le 27/01/2018 à 16:01, chin Sabsu a écrit :
  
Sir, it is A2BX6,  x is halogen.
 
 Sent from Yahoo Mail on Android 
 
  On Sat, Jan 27, 2018 at 7:23 PM, Xavier Rocquefelte 
<xavier.rocquefe...@univ-rennes1.fr> wrote:   
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Re: [Wien] regarding k-mesh and tolf

[chin Sabsu]

 Thanks Sir for your valuable time for me.I will try to use PBE0. I am using 
PBE0  first time and do not know how much time wien2k will take for it. I will 
update here if I get an update.
Anyway, I have calculated phonon bands using PBESol for my two systems (one 
showing zero bandgaps and another showing some band gap) with 1x1x1 supercell. 
The list is not allowing to send docs me so the same I am sending you in your 
private email (anyone else interested can ask me for the bands). The phonon 
band (case_1.pdf , the one which giving zero band gap) is showing that 
structure is thermodynamically not stable while another case (case_2.pdf; the 
one which is showing some band gap) is thermodynamically stable. Anyway, more 
comments can be made after having accurate/PBE0 calculations. I am also sending 
you FORCE_SETS file.
Again thanks a lot for your kind help.
Regards
Chin S.

 
 
On Sunday 28 January 2018, 2:52:34 PM IST, Xavier Rocquefelte 
<xavier.rocquefe...@univ-rennes1.fr> wrote:  
 
  
Here is a link towards a paper which treats such systems using GGA and HSE06. 
Indeed, with GGA the band gap is nearly zero for some of them. 
 
 
https://arxiv.org/pdf/1706.08674.pdf
 
The point is that it seems to me that it will not be too much problematic 
although your band gap is zero if the bands are simply touching at the Fermi 
level. 
 
 
You must check your band structure first. 
 
 
In the paper they show HSEO6 band structures which clearly confirm that GGA+U 
or onsite-hybrid will not be useful. 
 
 
One option for you could be to do band structure using GGA and Full-hybrid 
(HSE06 or PBE0) to compare and discuss the differences. Then if the difference 
is only band gap reduction, you could use GGA for the phonons calculations. In 
addition, it will allow you to estimate the residual forces using both GGA and 
hybrid, which will be one more confirmation (or not) that GGA is sufficient for 
your system. 
 
 
Cheers
 
Xavier
 
 
 Le 27/01/2018 à 16:01, chin Sabsu a écrit :
  
Sir, it is A2BX6,  x is halogen.
 
 Sent from Yahoo Mail on Android 
 
  On Sat, Jan 27, 2018 at 7:23 PM, Xavier Rocquefelte 
<xavier.rocquefe...@univ-rennes1.fr> wrote:   
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[Wien] regarding k-mesh and tolf

[chin Sabsu]

Dear Stefaan Sir
Below are my updates:
A. For mesh sizeI got your point and in all different distorted structure (with 
different inequivalent atoms) I am having the same number of electrons while 
the number of inequivalent atoms are different. NE varies from 154 to 616(1x1x1 
cell) to 4928 (2x2x2 cell).So I will divide xxx numk by 4 and 32 in 1x1x1 and 
2x2x2 supercell structure. Thanks for this excellent recommendation!!!For 2x2x2 
supercell in phonopy calculations, we need to go for mpi jobs for certain 
cases!!

B. Now I have done some tests for my cubic perovskite and below are my 
observations:
B1. For tolf 5 and -fc1 I for FOR003 = ~4 mRy/bohr  with band gap ~0.1 eV
B2. For tolf 2 and -fc 0.1 forces are almost same. and the band gap is still 
~0.1ev

B3. Now to reduce the forces less then 0.1mRy/bohr, I reduced the tolf to 0.5 
and -fc 0.1 - 0.01. I got forces at the desired accurecy but the band gap 
vanished and the system becomes metallic. The experimentally reported band gap 
is 1.2eV
I used RKMAX 8, numk 2000, vxc 19.
What is your suggestion for point number B, why I am getting the system 
metallic?Can I use this relaxed structure for Phonopy?
Kind regards
Chin S.
 
For tolf

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Re: [Wien] Optimization convergence for phonon calculations.

[chin Sabsu]

 
Dear Sir, I got the point about tolf. I am doing some test and will update by 
tomorrow in a fresh thread.I will see the mesh size issue again depending on 
NOE and will see how I could understand.
Regards
Chin


On Saturday 27 January 2018, 12:29:51 AM IST, Stefaan Cottenier 
<stefaan.cotten...@ugent.be> wrote:  
 
 #yiv8119306803 #yiv8119306803 -- _filtered #yiv8119306803 
{font-family:Helvetica;panose-1:2 11 6 4 2 2 2 2 2 4;} _filtered #yiv8119306803 
{panose-1:2 4 5 3 5 4 6 3 2 4;} _filtered #yiv8119306803 
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#yiv8119306803 p.yiv8119306803MsoNormal, #yiv8119306803 
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div.yiv8119306803WordSection1 {}#yiv8119306803 
TOLF is needed only when you are creating your initial, entirely optimized cell 
that will be the start for your phonon calculations. It is not used during the 
force calculation in the distorted cells.
 
  
 
-fc 0.1 is used as a stopping criterium during one scf cycle: the scf cycle 
will stop when forces do not change any longer by more than 0.1.
 
  
 
-fc must be smaller than TOLF, rule of thumb 3-10 times smaller. Imagine the 
opposite, say -fc 1.0 and TOLF=0.1 : the scf-cycle will stop as soon as forces 
vary within 1.0 only, but the position optimization would stop only if forces 
are below 0.1. If that would happen, it would be by chance only.
 
  
 
About the counting in your distorted cells: do you report the total number of 
atoms, or the inequivalent number of atoms? For more unambiguous counting, it’s 
easier to count the number of electrons (NE in case.in2). Does it make more 
sense that way? If you have 2 times more electrons, the total number of 
k-points can be divided by 2 (e.g. from -numk 1000 to -numk 500), without 
having to care about divisions per axis.
 
  
 
Stefaan
 
  
 
  
 
Van: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at]Namens chin Sabsu
Verzonden: vrijdag 26 januari 2018 17:11
Aan: wien@zeus.theochem.tuwien.ac.at
Onderwerp: Re: [Wien] Optimization convergence for phonon calculations.
 
  
 
I would like to join this discussion and have two queries!

I finished some scf with - fc 0.1.  Previously I was not aware of TOLF but now 
I see the importance of TOLF factor.  Now I see that TOLF is defined in 
case.inM.

In UG, it is mentioned that "TOLF: force tolerance, geometry optimization will 
stop when all forces are  below TOLF."

In my case, TOLF value is 5 while - fc is 0.1 and total forces on the system is 
 "4.598435 mRy/bohr. So according to Peter's reply, this scf calculation is not 
good for phonon calculations and the forces must be small as much as we can get 
 (0.1mRy/bohr).


My question is can we use the same value for TOLF and  -fc? i.e. 0.1 .
 
I have an additional question regarding a number of k-points:
 
  
 
The pristine unit cell (225 SG has 3 non-equivalent atoms). Its P-cell is 
having 12 non-equivalent atoms. 
 
If I create the distorted structure for Phonopy by 1x1x1 cell then the atoms 
become 16, 15, 28 and 28 with no change in lattice dimension.
 
  
 
When I create the distorted structure for by 2x2x2 cell then the atoms become 
96, 72, 184 and 184 nonequivalent atoms in four *struct_00* files and lattice 
parameters are doubled which is obviously should be!
 
  
 
I know the basic relation between cell dimension and mesh size, nxnxn supercell 
Kx/n, Ky/n, Kz/n mesh size, but here I stuck and not able to pick to suitable 
mesh size which reduces my computational power.
 
  
 
In my bulk optimization, I used 12 12 12 mesh (for 3 non-equivalent atoms and 
total 9 atoms in 225 SG cell).
 
  
 
According to your expertise what should be the mesh size for the structure 
created by 1x1x1 supercell (four distorted structures with 16, 15, 28 and 28  
atoms)?
 
  
 
What should be the mesh size for the cases (from 2x22x2 supercell) with atoms 
96, 72, 184 and 184?
 
  
 
Why I asked this question on mesh size is: because with 6x6x6 mesh size and 
RKmax 6 one scf cycle is not completed even after two hrs on 8 cores (for a 
single case).
 
  
 
Hope, I explained my query nicely!
 
  
 

Regards

Chin S.


On Friday 26 January 2018, 8:55:18 PM IST, Peter Blaha 
<pbl...@theochem.tuwien.ac.at> wrote:

Re: [Wien] Optimization convergence for phonon calculations.

[chin Sabsu]

I would like to join this discussion and have two queries!

I finished some scf with - fc 0.1.  Previously I was not aware of TOLF but now 
I see the importance of TOLF factor.  Now I see that TOLF is defined in 
case.inM.

In UG, it is mentioned that "TOLF: force tolerance, geometry optimization will 
stop when all forces are  below TOLF."

In my case, TOLF value is 5 while - fc is 0.1 and total forces on the system is 
 "4.598435 mRy/bohr. So according to Peter's reply, this scf calculation is not 
good for phonon calculations and the forces must be small as much as we can get 
 (0.1mRy/bohr).


My question is can we use the same value for TOLF and  -fc? i.e. 0.1 .

I have an additional question regarding a number of k-points:
The pristine unit cell (225 SG has 3 non-equivalent atoms). Its P-cell is 
having 12 non-equivalent atoms.  

If I create the distorted structure for Phonopy by 1x1x1 cell then the atoms 
become 16, 15, 28 and 28 with no change in lattice dimension.
When I create the distorted structure for by 2x2x2 cell then the atoms become 
96, 72, 184 and 184 nonequivalent atoms in four *struct_00* files and lattice 
parameters are doubled which is obviously should be!

I know the basic relation between cell dimension and mesh size, nxnxn supercell 
Kx/n, Ky/n, Kz/n mesh size, but here I stuck and not able to pick to suitable 
mesh size which reduces my computational power.
In my bulk optimization, I used 12 12 12 mesh (for 3 non-equivalent atoms and 
total 9 atoms in 225 SG cell).
According to your expertise what should be the mesh size for the structure 
created by 1x1x1 supercell (four distorted structures with 16, 15, 28 and 28  
atoms)?
What should be the mesh size for the cases (from 2x22x2 supercell) with atoms 
96, 72, 184 and 184?
Why I asked this question on mesh size is: because with 6x6x6 mesh size and 
RKmax 6 one scf cycle is not completed even after two hrs on 8 cores (for a 
single case).

Hope, I explained my query nicely!
 
Regards

Chin S.


On Friday 26 January 2018, 8:55:18 PM IST, Peter Blaha 
 wrote: 



Yes, of course for phonon calculations you have first to optimize the 
structure. And for that, TOLF should be reduced, because for phonons you 
should start with a structure which has "zero" (typically 0.1 to 0.01) 
forces.
tolf tells the code when to stop moving atoms.
-fc xx  tells the code to stop the scf when forces are converged to xx mRy.


On 01/26/2018 02:30 PM, Luis Ogando wrote:
> Dear Wien2k community,
> 
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Re: [Wien] structure relaxation query for phonopy calculations

[chin Sabsu]

 
Thank you very much Sir,  I got it now!
 
On Friday 26 January 2018, 2:19:45 AM IST, Stefaan Cottenier 
<stefaan.cotten...@ugent.be> wrote:  
 
  
For phonons, it is important to have very precise forces. The precision of 
forces depends on the basis set size (rkmax). You can test for a much smaller 
supercell how large rkmax needs to be in order to have sufficiently precise 
forces, and then use immediately that rkmax for your large system.
 
  
 
Stefaan
 
  
 
===
 
Van: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at]Namens chin Sabsu
Verzonden: donderdag 25 januari 2018 21:25
Aan: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Onderwerp: Re: [Wien] [SPAM?] structure relaxation query for phonopy 
calculations
 
  
 
Thank you very much Sir,
 
  
 
My last query is: In the SrTiO3 exercise Peter Sir used rkmax 6 while for band 
structure rkmax 6 for SrTiO3 is less (sorry, I missed that exercise otherwise I 
wanted to put it here).
 
  
 
So, does the rkmax in phonopy has the same importance as in the band structure?
 
My system is complex (188 Atoms) so rkmx 7 will be much computational time 
demanding!!
 
Is it okay if I use rkmax 6 for my case (cubic perovskite).
 
  
 
  
 
Thank you very much again!!
 
  
 
Kind regards
 
  
 
Chin S.
 
  
 
  
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Re: [Wien] [SPAM?] structure relaxation query for phonopy calculations

[chin Sabsu]

 Thank you very much Sir,
My last query is: In the SrTiO3 exercise Peter Sir used rkmax 6 while for band 
structure rkmax 6 for SrTiO3 is less (sorry, I missed that exercise otherwise I 
wanted to put it here).
So, does the rkmax in phonopy has the same importance as in the band 
structure?My system is complex (188 Atoms) so rkmx 7 will be much computational 
time demanding!!Is it okay if I use rkmax 6 for my case (cubic perovskite).

Thank you very much again!!
Kind regards
Chin S.

 
 

On Friday 26 January 2018, 1:30:38 AM IST, Stefaan Cottenier 
<stefaan.cotten...@ugent.be> wrote:  
 
 #yiv6389249154 #yiv6389249154 -- _filtered #yiv6389249154 
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div.yiv6389249154WordSection1 {}#yiv6389249154 
Using run_lapw -fc 0.1 is fine. The -fc does not mean that positions will be 
optimized. It means that at the end of the scf cycle full forces will be 
calculated, and forces is what you want to know in a phonon calculation.
 
  
 
You must not use min_lapw or run_lapw -min, as these will optimize the 
positions of atoms (and hence will bring back your displaced atoms to their 
original positions, where the forces are zero).
 
  
 
Stefaan
 
  
 
  
 
Van: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at]Namens chin Sabsu
Verzonden: donderdag 25 januari 2018 18:19
Aan: A. Mailing List for WIEN2k Users <wien@zeus.theochem.tuwien.ac.at>
Onderwerp: [Wien] [SPAM?] structure relaxation query for phonopy calculations
 
  
 
Dear Sir,
 
  
 
In one of the Phonopy exercise for  SrTiO3, Peter Sir mentioned the "run_lapw 
-fc 0.1" command to run scf for Phonopy generated structure files.
 
  
 
My query is: without min_lapw switch, does "-fc0.1" switch will work? If it 
works then how it will affect the scf calculations?
 
  
 
If my case if SrTiO3 and I am getting three new structure files with Phonopy 
then do I need to do scf calculation
 
  
 
with "min_lapw -j "run_lapw -fc 0.1 " or  simply with "run_lapw -fc 0.1"?
 
  
 
  
 
I see in case of SrTiO3 all three generated structure is having high atomic 
positions but in one my other case the newly generated structures are having 
some flexible positions (see below part of structure file) so I am not sure how 
to proceed for scf.
 
  
 
  
 
My doubt arises as I read a statement in Phonopy UG .Below is statement which I 
am not getting well.
 
  
 
"Note  that supercells with displacements must not be relaxed in the force 
calculations because atomic forces induced  by a small atomic displacement are 
what we need for phonon calculation."
 
  
 
=== part of struct file =
 
  
 
ATOM   9: X=0.2452 Y=0. Z=0.
  MULT= 6  ISPLIT=-2
ATOM   9: X=0.7548 Y=0. Z=0.
ATOM   9: X=0. Y=0.2452 Z=0.
ATOM   9: X=0. Y=0.7548 Z=0.
ATOM   9: X=0. Y=0. Z=0.2452
ATOM   9: X=0. Y=0. Z=0.7548
I  NPT=  781  R0=0.1000 RMT=    2.5000   Z: 53.0
LOCAL ROT MATRIX:    0.000 0.000 1.000
 0.000 1.000 0.000
    -1.000 0.000 0.000
ATOM  10: X=0.7452 Y=0.5000 Z=0.
  MULT= 6  ISPLIT=-2
ATOM  10: X=0.2548 Y=0.5000 Z=0.
ATOM  10: X=0.5000 Y=0.7452 Z=0.
ATOM  10: X=0.5000 Y=0.2548 Z=0.
ATOM  10: X=0.5000 Y=0.5000 Z=0.2452
ATOM  10: X=0.5000 Y=0.5000 Z=0.7548
I  NPT=  781  R0=0.1000 RMT=    2.5000   Z: 53.0
LOCAL ROT MATRIX:    0.000 0.000 1.000
 0.000 1.000 0.000
    -1.000 0.000 0.000
ATOM  11: X=0.7452 Y=0. Z=0.5000
  MULT= 6  ISPLIT=-2
ATOM  11: X=0.2548 Y=0. Z=0.5000
ATOM  11: X=0.5000 Y=0.2452 Z=0.5000
ATOM  11: X=0.5000 Y=0.7548 Z=0.5000
ATOM  

Re: [Wien] stability issue

[chin Sabsu]

 Dear Sir Xavier and Gerhard,
Thank you very much for making my understanding a little bit clear.
This query is in continuation of my past queries.
I shall mention here that, I am reproducing a paper and I took optimised 
lattice parameters from the literature paper and the initialisation and scf 
were performed on exactly same parameters what the author reported. 
[http://pubs.rsc.org/-/content/articlehtml/2016/cp/c6cp04065a]

I have calculated ground state energy of ABO3, AO, and BO2 for a variety of 
compounds (high-temperature cubic perovskite). The purpose is to study the 
thermodynamic stability of the bulk system (ABO3) and creation of defect in the 
system  (A, B, and O; charged and neutral vacancy). 

The energy calculated from Eq 2 is in agreement with the reported one in the 
literature but none of the authors provided the energy calculated by Eq. 1 and 
I could not compare it.
So my query is related to stability issue.
As Gerhard sir said, binary reactants may be more stable and thus I am getting 
the total energy positive from Eq. 1 and this is endothermic. Yes, this may be 
a case and I am getting a positive energy.
Can we study such a system (high-temperature cubic phase with endothermic 
nature)  from DFT/Wien2k (at T=0K) to study the defect creation and 
thermodynamic stability?


Thank you again sir,

Chin





On Friday 22 December 2017, 3:43:59 PM IST, Fecher, Gerhard 
<fec...@uni-mainz.de> wrote:  
 
 Isn't it simply possible that the binaries AO + BO2 are more stable than the 
ternary ABO3 ?

BTW.: you find tons of papers where quaternaries or ternaries are predicted to 
exist even so the binaries (possibly in combination with elements) are more 
stable
and a phase separation will occur.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Xavier 
Rocquefelte [xavier.rocquefe...@univ-rennes1.fr]
Gesendet: Freitag, 22. Dezember 2017 10:54
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] stability issue

Dear Chin

Your question is a little aside from the WIENLIST. Indeed, it is thermodynamics.

In equation 1, you evaluate the enthalpie of formation of the compound ABO3 
from the reactants AO and BO2 using internal energies. Indeed, you neglect the 
volumetric effect (P deltaV). From your DFT calculation, if correct, you can 
simply conclude that the following reaction is endothermic.

Equation 2 gives you a different reaction and in your case is exothermic. We 
cannot answer in more details based on your message which do not provide any 
details. I can simply say that depending on the experimental conditions, the 
atmosphere can be oxygen rich / oxygen poor ... you can start from pure solids 
A and B ... or other compounds ... In all case you will estimate a total energy 
difference which will give you an idea of the endo/exo-thermic nature of the 
reaction. You will not estimate the Gibbs energy (because you also neglect the 
entropic part T deltaS). However, in many articles we consider that estimation 
of internal energies are sufficient for solids because both deltaV and deltaS 
are negligeable (but such an approximation can be really bad).

Hope it will help you.

Cheers

Xavier




Le 22/12/2017 à 10:32, chin Sabsu a écrit :
Dear Sir,

I am working on the system ABO3 .

I have calculated formation energy in two ways:

Delta_E= Et[ABO3]  - Et[AO]  - Et[BO2]  -- (1)

 Delta_E= Et[ABO3] - Et[A] - Et[B] - 3/2Et[O2]    - (2)

The Delta_E is positive 0.04 Ry from Eq (1) while is negative from Eq 2.

Why is the energy difference calculated from Eq (1)  positive?


Thanks in advance!


Regards

Chin




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[Wien] stability issue

[chin Sabsu]

Dear Sir,
I am working on the system ABO3 . 
I have calculated formation energy in two ways: 

Delta_E= Et[ABO3]  - Et[AO]  - Et[BO2]  -- (1)

 Delta_E= Et[ABO3] - Et[A] - Et[B] - 3/2Et[O2]    - (2)
The Delta_E is positive 0.04 Ry from Eq (1) while is negative from Eq 2.  
Why is the energy difference calculated from Eq (1)   positive?

Thanks in advance!

Regards
Chin
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Re: [Wien] charged and neutral cell

[chin Sabsu]

Dear Pieper Sir,
Thank you for detailed reply.
Okay, I understood few things now.But if we remove one atom from the super cell 
then how we can say that the defective cell is charge neutral?  

I assume that I will be convinced from your next reply  that "how a defective 
supercell is considered charge neutral (A^+2 from 2x2x2 cell of ABO3)".
Now Please guide me how I can create  fully charged A or B or  oxygen vacancies 
defects in ABO3 system?
Thank you in advance.

SincerelyChin






 

On Thursday, 30 November 2017 6:26 PM, pieper <pie...@ifp.tuwien.ac.at> 
wrote:
 

 No, if you remove atoms in the case.struct file, you remove atoms, that 
is neutral entities. Just don't play around with the entry Z for the 
number of electrons (which you should not do if you are not sure what 
you are doing). It defaults to the nuclear charge - use the w2w2b 
interface and leave the entry empty in structgen, it will be filled in 
automatically. You need not do anything special during initialization to 
maintain charge neutrality.

As for the second question, readjust your concept of valence to align 
with how it is used within Wien2k. In a nutshell, distinction between 
core and valence electrons in Wien2k is made by their binding energy to 
a specific nuclear charge. If the binding energy is large enough, the 
total charge density of the electron is to high accuracy within the 
sphere of radius RMT around that nuclear charge - this is a core 
electron. If this is not the case, its a valence electron. It is much 
more difficult to be a core electron in Wien2k than it is in your 
classical thinking of Ba2+ and O2-. Leave that distinction to the 
program lstart during initialization. (There is a lot more, look into 
the introductory section of the UG and continue reading from there).

If you want to calculate defect structures, start from the perfect 
structure. Perhaps begin with examples that come with the 
Wien2k-package. After a successful scf run inspect the file case.scf. 
Search (grep) for
:NEC
You will find two numbers, the total number of charges, nuclear and 
electrons. They should be equal within the accuracy lstart uses to 
decide wether or not charge density leaks out of the RMT-sphere.

You will also find
:NOE
Which is the total number of not-core electrons, or

:CTOnnn
which is the total charge (in one spin channnel) in sphere nnn, and many 
other projections of the charge density on specific volumes, energy 
windows, spin or orbital states. Use the UG section on the scf file as 
an introduction. In adition you can use analysis programs like AIM (see 
UG, section on AIM) to calculate details.

Then create a new case directory and restart there by modifying your 
file case.struct - perhaps using programs like structgen and supercell.

Good luck



---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 30.11.2017 06:12, schrieb chin Sabsu:
> Dear Peter Sir and other experts,
> 
> Could you please explain how to deal charged vacancy and neutral
> vacancy?
> 
> If I remove an atom (say x^+2) from the unit cell then the Unit cell
> will be charged unit cell with charge -2e.
> If I remove an atom (say x^-2) from the unit cell then the Unit cell
> will be charged unit cell with charge +2e.
> 
> Are the above statements are correct?
> 
> If above statements are correct then please suggest me how to make the
> system neutral after creating vacancy.
> 
> Below are the lines from case.in2 and case.inm where, as far as I
> know, I need to  do some changes.
> 
> Assuming that I have xx NE in case.in2 and I remove an atom of vacancy
> +2 then how I should modify these two files so that the final
> defective cell remains charge neutral?
> 
> case.in2
> TOT            (TOT,FOR,QTL,EFG,FERMI)
>    -13.2    xx.0  0.50 0.05  1  EMIN, NE, ESEPERMIN, ESEPER0,
> iqtlsave
> 
> case.inm
> MSR1  0.0  YES  (BROYD/PRATT, BG charge (-1 for core hole), norm)
> 
> I have one another question:
> 
> How the number NE (here I kept it xx) in case.in2 changes case by
> case?
> 
> In case of BaZrO3 it, NE, is 40 but I could not find any way to
> calculate this number manually because Ba is having +2, Zr also +2 and
> O is -2. Total number of atoms are 5(Ba*1, Zr*1 and O*3) in the unit
> cell and below is electronic configuration of atoms.
> 
> Ba: _1s22s2_2p6_3s2_3p63d10_4s2_4p64d10_5S2_5P6_6S2_
> Zr: _1s22s2_2p6_3s2_3p63d10_4S2_4P6_4D25S2_
> _O:__1s2 2S2 2P4_
> 
> _Bold are treated as F (valence)  states during initialization._
> Looking forward to hearing from any of the expert.
> 
> Sincerely
> 
> Chin
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[Wien] charged and neutral cell

[chin Sabsu]

Dear Peter Sir and other experts,
Could you please explain how to deal charged vacancy and neutral vacancy?
If I remove an atom (say x^+2) from the unit cell then the Unit cell will be 
charged unit cell with charge -2e.If I remove an atom (say x^-2) from the unit 
cell then the Unit cell will be charged unit cell with charge +2e.
Are the above statements are correct?
If above statements are correct then please suggest me how to make the system 
neutral after creating vacancy.
Below are the lines from case.in2 and case.inm where, as far as I know, I need 
to  do some changes.
Assuming that I have xx NE in case.in2 and I remove an atom of vacancy +2 then 
how I should modify these two files so that the final defective cell remains 
charge neutral?
case.in2TOT (TOT,FOR,QTL,EFG,FERMI)
   -13.2    xx.0   0.50 0.05  1   EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave

case.inm
MSR1   0.0   YES  (BROYD/PRATT, BG charge (-1 for core hole), norm)

I have one another question: 
How the number NE (here I kept it xx) in case.in2 changes case by case? 
In case of BaZrO3 it, NE, is 40 but I could not find any way to calculate this 
number manually because Ba is having +2, Zr also +2 and O is -2. Total number 
of atoms are 5(Ba*1, Zr*1 and O*3) in the unit cell and below is electronic 
configuration of atoms.
Ba: 1s22s22p63s23p63d104s24p64d105s25p66s2Zr: 
1s22s22p63s23p63d104s24p64d25s2O:1s2 2s2 2p4
Bold are treated as F (valence)  states during initialization.Looking forward 
to hearing from any of the expert.

Sincerely
Chin



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[Wien] XCPOT3 - Error

[chin Sabsu]

Hello,
What I asked about IFFT parameters in that if they should be same in all cases 
then I have a problem now:
I run ZrO2 (monoclinic) for optimization and getting "XCPOT3 - Error" at the 
beginning of the one middle scf step while I have used Gmax=24. I am sure if I 
use IFFt as  0 0 0 2 then this problem will be no more but then what about the 
IFFT parameter in Zr and O?
 
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[Wien] qtlb erro of Ba

[chin Sabsu]

Dear Sir,I faced QTL-B error and I changed Ef in case.in1 to -0.5 but it 
automatically restored to the original value after a couple of cycles.
Please suggest me what should I change so that the qtlb error do not occur. I 
also used in1new 2 and the scf went more than 70 cycles and  I again saw QTLb 
error.   

case.in1
WFFIL  EF=-.1480480475330523   (WFFIL, WFPRI, ENFIL, SUPWF) 
  9.70 10   4   ELPA pxq hm (R-MT*K-MAX,MAX L IN 
WF,V-NMT,lib,gridshape,hm/lm)
 -.3510666336   4   0  global e-param with N other choices, napw 
 0   -0.194 0.000 CONT 1 
 0   -2.432 0.000 CONT 1 
 1   -0.524 0.000 CONT 1 
 1   -1.272 0.000 CONT 1 
K-VECTORS FROM UNIT:4   -9.0   1.5    12   emin / de (emax=Ef+de) / nband
case.scf2

:WARN : QTL-B value eq.   4.29 in Band of energy  -1.27242  ATOM=    1  L=  1
:WARN : You should change the E-parameter for this atom and L-value in case.in1 
(or try the -in1new switch)


:WARN : QTL-B value eq.  52.40 in Band of energy  -0.77341  ATOM=    1  L=  1
:WARN : You should change the E-parameter for this atom and L-value in case.in1 
(or try the -in1new switch)


A solution is mentioned here [1, 2] but I could not understand how to use it.
[1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09819.html
[2] http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html


In Ref 1 it is recommended to use a small rmt for Ba that I do not want to use 
as I am using the same parameters as reported 1n paper.In ref, it is reported 
to remove the last line of the corresponding L (here it might be  1   -1.272
 0.000 CONT 1. Is it?) I removed it and changed 4  to 3 in the third line but 
still qtlb error occurring. 

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Re: [Wien] O2 molecule continue (rmt issue)

[chin Sabsu]

Thanks Sir for the nice explanation and introducing one more factor  "IFFT". 
Sometimes we get XCOPT error and we set it 0 0  0 2. So I was doing wrong. If I 
was doing three compounds A, B, and C then let for A, and B everything was okay 
but for C the linear dependency failed then I set IFFT to 0 0 0 2 for system C 
only.Thanks for the information.Let me try to reproduce some results and then I 
will get back here if I face any difficulty.
Sincerely,Chin
  

On Monday, 13 November 2017 11:00 PM, Peter Blaha 
<pbl...@theochem.tuwien.ac.at> wrote:
 

 Thanks for the correction.

With respect to your other questions:

In order to save cpu time, I would do (at least for the more complicated 
compounds, not necessarily for BaO, which is fast anyway) all 
calculations with "standard RMTs" (volume optimization, optimization of 
internal parameters, ...).
Only when I've found the minimum structure, I'd get the final total 
energy for this minimum structure with a setup using RMT(O)=1.1 and 
RKMAX=6.

And of course, whenever you compare total energies of different phases, 
structures, compounds, ... the computational parameters must be 
"consistent". This means,
i) at the end all RMTs should be the same (so choose RMT(Zr) and RMT(Ba) 
such, that they can be identical in all cases).
ii) use either "converged" (increase k-mesh until Etot is constant) or 
at least "equivalent" k-meshes (a cell with 2 formulae units should use 
eg. a 2x2x2 k-mesh, while the cell with one FU should have a 4x4x4 k-mesh).
iii) consistent RKmax (see faq)
iv) identical E-parameter settings, IFFT factors, GMAX, LVNS, 

Hope this is clear now.

Am 13.11.2017 um 17:16 schrieb chin Sabsu:
> Thank you very much Sir for a very nice NOTE.
> 
> I suggest one correction and two more queries:
> 
> Correction: The RKmax 5.6 in the sentence "Then you should do atom A 
> with RKmax=7/2.5*2.0=5.6" should be replaced by 7/2*2.5=8.75!!
> 
> Query: 1. I could not understand what is the purpose of another 
> calculation ( the last point of the NOTE: To have consistent total 
> energies... end also rerun"). Maybe you forgot to mention the use of 
> another calculation at RKmax 6. Either this may be added to previous any 
> calculation for energy correction or something else. Please make it more 
> clear.
> 
> Query: 2. The RMT of O in BaZrO3, BaO and ZrO2 should be same or it is a 
> matter of stable phases of elements only (we may care for rmt of O in 
> BaO separately and for ZrO2 separately). Because the RMT of O2 is 1.14 
> (after this note) and then for O in O/BaO/ BaZrO3 it is 2.5/2.5/1.90.
> What I understood from the NOTE is: deal O2 separately with rmt 1.14 and 
> RKmax 6. Then the RMT of O should be 1.9 (rmt of O in BaZrO3) in BaO, O, 
> and ZrO2 and the same should hold true for Ba and Zr. Please need your 
> comment.
> 
> 
> 
> Forgive me if I am not putting the queries well.  I will try to put in 
> better if anyone does not understand above.
> 
> 
> On Monday, 13 November 2017 9:17 PM, Peter Blaha 
> <pbl...@theochem.tuwien.ac.at> wrote:
> 
> 
> Please check the faq pages at  www.wien2k.at/reg_user/faq.
> 
> I've made a couple of modifications and there is a page for cohesive and
> formation energies.
> 
> Any suggestions are welcome.
> 
> Peter Blaha
> 
> On 11/13/2017 11:50 AM, Peter Blaha wrote:
>  > You must modify your O2 struct file.
>  >
>  > Make the 2 oxygens "equivalent", i.e. you should have only ONE
>  > non-equivalent atomic site (NAT=1), but MULT=2 for the 2 oxygens.
>  >
>  > This will produce inversion symmetry and all calculations will take less
>  > time and memory !!!
>  >
>  > 
>  >
>  > And yes: at the end you must check E-to for your compound (eg. BaO) at
>  > the E-minimum (after Volume optimization) with an extra calculation
>  > where you put the small O-spheres.
>  >
>  > 
>  >
>  > And you must use "equivalent RKmax" values for different compounds
>  > (always corresponding to the smallest spheres: Eg. BaO with RMT 2.2 and
>  > O 1.1 for Ba and O, respectively, use RKmax=6. When you do the metallic
>  > Ba, use identical RMT, but RKmax= 6/1.1*2.2=12 
>  >
>  > I'm preparing a faq page on this topic, which should come up on
>  > www.wien2k.at in a few hours.
>  >
>  >
>  > On 11/12/2017 09:11 PM, chin Sabsu wrote:
>  >> Dear Prof. Alay/Peter/Marks/Stefaan or any expert user
>  >>
>  >> As you know molecule calculations take much time (I received your reply
>  >> to my previous query) and as suggested by you all these molecules need
>  >> some

Re: [Wien] O2 molecule continue (rmt issue)

[chin Sabsu]

Thank you very much Sir for a very nice NOTE.
I suggest one correction and two more queries:
Correction: The RKmax 5.6 in the sentence "Then you should do atom A with 
RKmax=7/2.5*2.0=5.6" should be replaced by  7/2*2.5=8.75!!
Query: 1. I could not understand what is the purpose of another calculation ( 
the last point of the NOTE: To have consistent total energies... end also 
rerun"). Maybe you forgot to mention the use of another calculation at RKmax 6. 
Either this may be added to previous any calculation for energy correction or 
something else. Please make it more clear.
Query: 2. The RMT of O in BaZrO3, BaO and ZrO2 should be same or it is a matter 
of stable phases of elements only (we may care for rmt of O in BaO separately 
and for ZrO2 separately). Because the RMT of O2 is 1.14 (after this note) and 
then for O in O/BaO/ BaZrO3 it is 2.5/2.5/1.90.   
What I understood from the NOTE is: deal O2 separately with rmt 1.14 and RKmax 
6. Then the RMT of O should be 1.9 (rmt of O in BaZrO3) in BaO, O, and ZrO2 and 
the same should hold true for Ba and Zr. Please need your comment.


Forgive me if I am not putting the queries well.  I will try to put in better 
if anyone does not understand above.
 

On Monday, 13 November 2017 9:17 PM, Peter Blaha 
<pbl...@theochem.tuwien.ac.at> wrote:
 

 Please check the faq pages at  www.wien2k.at/reg_user/faq.

I've made a couple of modifications and there is a page for cohesive and 
formation energies.

Any suggestions are welcome.

Peter Blaha

On 11/13/2017 11:50 AM, Peter Blaha wrote:
> You must modify your O2 struct file.
>
> Make the 2 oxygens "equivalent", i.e. you should have only ONE
> non-equivalent atomic site (NAT=1), but MULT=2 for the 2 oxygens.
>
> This will produce inversion symmetry and all calculations will take less
> time and memory !!!
>
> 
>
> And yes: at the end you must check E-to for your compound (eg. BaO) at
> the E-minimum (after Volume optimization) with an extra calculation
> where you put the small O-spheres.
>
> 
>
> And you must use "equivalent RKmax" values for different compounds
> (always corresponding to the smallest spheres: Eg. BaO with RMT 2.2 and
> O 1.1 for Ba and O, respectively, use RKmax=6. When you do the metallic
> Ba, use identical RMT, but RKmax= 6/1.1*2.2=12 
>
> I'm preparing a faq page on this topic, which should come up on
> www.wien2k.at in a few hours.
>
>
> On 11/12/2017 09:11 PM, chin Sabsu wrote:
>> Dear Prof. Alay/Peter/Marks/Stefaan or any expert user
>>
>> As you know molecule calculations take much time (I received your reply
>> to my previous query) and as suggested by you all these molecules need
>> some good HPC facility that I do not have.
>>
>> Therefore, to avoid the multiple heavy repetitive calculations or O2
>> molecule, I need some hints on rmt issue from atomic to crystalline
>> structures.
>>
>>
>> As Prof. Marks and Alay said in my previous post [1, 2] that what
>> whatever rmt I take for O2 molecule it should be same for all oxides
>> means for all Oxygens in the system of BaZrO3 (BaO, ZrO2, O, etc) and
>> this also should apply to Ba (Ba atom and crystal, BaO, BaZrO3) and Zr
>> (Zr atom and Zr crystal, ZrO2).
>>
>> Means the rmt must be same for all same elements for all components of
>> the calculations.    Is it?
>>
>> If the above statement remains true then I could not manage the same rmt
>> for Oxygen in all structures: O, O2, BaO, and BaZrO3; Barium in Ba, Ba2,
>> BaO, and BaZrO3; and same hold for Zr.  For example, for O2 I have 1.16
>> rmt then for O/BaO/ BaZrO3 it is 2.5/2.51.90  which is quite different
>> from O2 [I am sending all structure in in your email as I am not able to
>> send here].
>>
>> How should I fix this?  Is it okay if I use rmt set manually?
>>
>> I am so confused and on limited resources, I am not able to start the
>> calculation. Your help will be much helpful and will be appreciated.
>>
>>
>> [1] Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX
>> <https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16734.html>
>>
>>
>> [2]
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16736.html
>>
>>
>>
>> Thank you in advance,
>>
>> Chin Sabsu
>>
>>
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>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>&g

[Wien] O2 molecule continue (rmt issue)

[chin Sabsu]

Dear Prof. Alay/Peter/Marks/Stefaan or any expert user

As you know molecule calculations take much time (I received your reply to my 
previous query) and as suggested by you all these molecules need some good HPC 
facility that I do not have.
Therefore, to avoid the multiple heavy repetitive calculations or O2 molecule, 
I need some hints on rmt issue from atomic to crystalline structures.

As Prof. Marks and Alay said in my previous post [1, 2] that what whatever rmt 
I take for O2 molecule it should be same for all oxides means for all Oxygens 
in the system of BaZrO3 (BaO, ZrO2, O, etc) and this also should apply to Ba 
(Ba atom and crystal, BaO, BaZrO3) and Zr (Zr atom and Zr crystal, ZrO2).
Means the rmt must be same for all same elements for all components of the 
calculations.    Is it?
If the above statement remains true then I could not manage the same rmt for 
Oxygen in all structures: O, O2, BaO, and BaZrO3; Barium in Ba, Ba2, BaO, and 
BaZrO3; and same hold for Zr.  For example, for O2 I have 1.16 rmt then for 
O/BaO/ BaZrO3 it is 2.5/2.51.90  which is quite different from O2 [I am sending 
all structure in in your email as I am not able to send here].
How should I fix this?  Is it okay if I use rmt set manually?
I am so confused and on limited resources, I am not able to start the 
calculation. Your help will be much helpful and will be appreciated.

[1] Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX
[2] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16736.html


Thank you in advance,
Chin Sabsu
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Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX

[chin Sabsu]

Thank you Prof. Alay for a nice hint to solve the problem.
Let me arrange computational facility if I can then I will get back here.
Thank you very much all!

 

On Tuesday, 7 November 2017 9:25 PM, M abbas <alayab...@gmail.com> wrote:
 

  Gavin and Professor Marks are right insaying that you will need more 
computing resources (MPI a must) if youfinally decide to use a small RMT for O 
(in my experience only an RMT =1.1 or smaller works well for O2 dimer's 
relaxation). That being said, one can usesome workarounds for this problem. The 
following procedures come handy foroxides, especially when you are interested 
in computing cohesive energies and thermodynamicstability but don't want to use 
small RMT of O for subsequent calculations involving oxides and their 
supercells.

(1) Compute your own cohesive energy(will need MPI and small cluster) (a) first 
relax an O2dimer and compute energy of a single O atom using RMT = 1.1 andRKMAX 
= 5.5. (b) work out the cohesive energyE[cohesive_O_rmt1.1] = E[O2_rmt1.1] – 2 
* E [O_atom_rmt1.1] (c) compute energy of an O atomwith RMT and RKMAX of your 
choice (e.g. RMT = 1.6 and RKMAX = 8.0);E [O_atom_rmt1.6] (d) To get the energy 
of O2 dimer witha (imaginary) RMT of 1.6 add the above computed cohesive energy 
into E [O_atom_rmt1.6]: i.e. E[O2_rmt1.6] = 2* E [O_atom_rmt1.6] 
+E[cohesive_O_rmt1.1]
(2) Use an already reported value ofcohesive energy (works fine for small 
computers)
 (a) Since the cohesive energies of O2for frequently used XC functionals within 
WIEN2k are alreadyavailable in literature 
(e.g.https://doi.org/10.1103/PhysRevB.75.115131), the energy of O2 dimer with a 
(imaginary) RMT of 1.6 can be easily had from  E[O2_rmt1.6] = 2* E 
[O_atom_rmt1.6] +E[cohesive_O_computed_using_wien]
The above procedures are logical butdo not allow one to play much with the RMT 
values of O2 dimerwithin the muffin-tin model here. I did however perform some 
testswith a P2 dimer some time ago and found both the methods to be correct.
Best,Alay
On Tue, Nov 7, 2017 at 7:00 PM, Laurence Marks <l-ma...@northwestern.edu> wrote:

You do not need want RKMAX 6.5 for O2, because you will need RMTs of about 1.2. 
6.0 or 5.75 will be fine. BUT you have to use the same O RMT & RKMAX for the 
oxide.
You need more computing resources.




On Nov 7, 2017 13:46, "chin Sabsu" <chinsa...@yahoo.in> wrote:

Thank you Sir,
runsp_lapw -it gave me an error:  foreach. So I am running with runsp_lapw  
 script. 

If I run it with Rkmax=6 then it does not show me any warning. At the FAQ of 
Wienk page standard RMT for O is 6.5 but it also gave me RKmax reduced warning.

If someone advises me that I can take RKMAX=6 for O2 system then only I can 
proceed.
I do not have any good facility.




On Tuesday, 7 November 2017 6:59 PM, Gavin Abo <gs...@crimson.ua.edu> wrote:


To make that calculation feasible, it looks like you need a better computing 
system like a small cluster and mpi.If ~8 GB is your total RAM, keep in mind 
that the Linux operating might use around 1 GB.  Using top 
[https://superuser.com/question s/282867/why-does-the-memory- 
usage-in-top-not-add-up ] or a system monitor [https://askubuntu.com/question 
s/29757/what-can-replace- system-monitoring-in-the-top- gnome-panel-in-unity ], 
you can check for any unnecessary processes and kill them to try to gain back 
more "free" memory.  Though, while this might help a little with memory, it 
likely won't help with the speed issue.For speed, you likely need mpi or 
iterative diagonalization.  Are using iterative diagonalization (runsp -it) as 
was mentioned before:
http://zeus.theochem.tuwien.ac .at/pipermail/wien/2017-Novemb er/027303.htmlIf 
none of that helps, it looks like your stuck with doing less accurate 
calculations using small RKmax values.
On 11/6/2017 9:24 AM, chin Sabsu wrote:

Thank you Sir,

As per memory test, I got the figure: 46743  it means ~4.5 GB RAM is enough to 
run the case. But my system is having ~8 GB RAM:
7.6 GiB
Intel® Core™ i5-3570K CPU @ 3.40GHz × 4
Intel® Ivybridge Desktop


DearLyudmila Dobysheva
I increaseNMATMAX  upto45000 and NUME at 1. At this value, it gave me lapw1 
error while at NMATMAX (NUME)=35000(8000) it taking too much time and even 
after three hrs lapw1 is running.

I want to keep consistent RKMAX with the literature. Otherwise, my job is to 
calculate the thermodynamic stability and for the same, I need the cohessive 
energy of O also.


Can I use RKmax 6.0 for O2 and for others I am tacking 7. If not then what 
should I do to run this O2 system?

Chin

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Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX

[chin Sabsu]

Thank you Sir,
runsp_lapw -it gave me an error:  foreach. So I am running with runsp_lapw  
 script.  

If I run it with Rkmax=6 then it does not show me any warning. At the FAQ of 
Wienk page standard RMT for O is 6.5 but it also gave me RKmax reduced warning.
 
If someone advises me that I can take RKMAX=6 for O2 system then only I can 
proceed.
I do not have any good facility.


   

 On Tuesday, 7 November 2017 6:59 PM, Gavin Abo <gs...@crimson.ua.edu> wrote:
 

  To make that calculation feasible, it looks like you need a better computing 
system like a small cluster and mpi. If ~8 GB is your total RAM, keep in mind 
that the Linux operating might use around 1 GB.  Using top 
[https://superuser.com/questions/282867/why-does-the-memory-usage-in-top-not-add-up
 ] or a system monitor 
[https://askubuntu.com/questions/29757/what-can-replace-system-monitoring-in-the-top-gnome-panel-in-unity
 ], you can check for any unnecessary processes and kill them to try to gain 
back more "free" memory.  Though, while this might help a little with memory, 
it likely won't help with the speed issue. For speed, you likely need mpi or 
iterative diagonalization.  Are using iterative diagonalization (runsp -it) as 
was mentioned before:
  http://zeus.theochem.tuwien.ac.at/pipermail/wien/2017-November/027303.html If 
none of that helps, it looks like your stuck with doing less accurate 
calculations using small RKmax values.
  On 11/6/2017 9:24 AM, chin Sabsu wrote:
  
  Thank you Sir, 
  
  As per memory test, I got the figure: 46743  it means ~4.5 GB RAM is enough 
to run the case. But my system is having ~8 GB RAM:  
  7.6 GiB
  Intel® Core™ i5-3570K CPU @ 3.40GHz × 4 
  Intel® Ivybridge Desktop 
  
  
  Dear Lyudmila Dobysheva 
  I increase NMATMAX  upto45000 and NUME at 1. At this value, it gave me 
lapw1 error while at  NMATMAX (NUME)=35000(8000) it taking too much time and 
even after three hrs lapw1 is running.
   
  I want to keep consistent RKMAX with the literature. Otherwise, my job is to 
calculate the thermodynamic stability and for the same, I need the cohessive 
energy of O also. 
  
  
  Can I use RKmax 6.0 for O2 and for others I am tacking 7. If not then what 
should I do to run this O2 system? 
  
  Chin
   
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Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX

[chin Sabsu]

In addition to the last email. I see a strange warning: "WARNING: VX .gt. 
+1.0". I used PBE (As it is mentioned that for complex cases we can do 
initialization with GGA and the scf can be continued with PBESol).  Is this 
harmful? 


 

On Monday, 6 November 2017 9:54 PM, chin Sabsu <chinsa...@yahoo.in> wrote:
 

 Thank you Sir,

As per memory test, I got the figure: 46743  it means ~4.5 GB RAM is enough to 
run the case. But my system is having ~8 GB RAM: 
7.6 GiB
Intel® Core™ i5-3570K CPU @ 3.40GHz × 4 
Intel® Ivybridge Desktop 


Dear Lyudmila Dobysheva
I increase NMATMAX  upto45000 and NUME at 1. At this value, it gave me 
lapw1 error while at  NMATMAX (NUME)=35000(8000) it taking too much time and 
even after three hrs lapw1 is running.

I want to keep consistent RKMAX with the literature. Otherwise, my job is to 
calculate the thermodynamic stability and for the same, I need the cohessive 
energy of O also.


Can I use RKmax 6.0 for O2 and for others I am tacking 7. If not then what 
should I do to run this O2 system?

Chin

 

On Monday, 6 November 2017 6:56 PM, Gavin Abo <gs...@crimson.ua.edu> wrote:
 

   As mentioned, you can keep increasing NMATMAX until the "WARNING: RKmax 
reduced due to NMATMAX" message goes away. However, a trick I found, is to use 
"x lapw1 -nmat_only": 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08134.html
  Although, keep in mind that the value you set for NMATMAX depends on the 
amount of physical free RAM your computer has, which is why it is best to set a 
value  corresponding to less than the maximum amount of RAM your system has.  
If you set it higher than the amount free memory, you might start getting 
virtual memory errors or you calculation might become very very slow when your 
system tries to compensate for the lack of fast RAM by caching memory to the 
slow hard disk drive.
  On 11/6/2017 3:41 AM, Lyudmila Dobysheva wrote:
  
 
  6 Nov 2017, 14:37 +04:00 оfrom chin Sabsu <chinsa...@yahoo.in>:
Original RKMAX was 7.0 with  NMATMAX (NUM) up to 25000 (8000)  and the output 
is:
:RKM  : MATRIX SIZE 24995LOs:  10  RKM= 5.68  WEIGHT= 1.00  PGR:    
 Original RKMAX was 7.0 with  NMATMAX (NUM) was 19000 (6000) and the output is:
:RKM  : MATRIX SIZE 18985LOs:  10  RKM= 5.18  WEIGHT= 1.00  PGR:    
 
 So you can see that rkm is actually increasing with your nmatmax. Either 
reduce rkmax or further increase the parameter. 



 
 On Monday, 6 November 2017 12:22 AM, chin Sabsu <chinsa...@yahoo.in> wrote:


Dear Sir,

I am running the O2 molecule (F-cell) on an i5desktop with 8GM memory, Ubuntu 
16.04, Wien2k_17.1.

I am getting the error:  :WARN :  WARNING: RKmax reduced due to NMATMAX

After scratching the mailing list I supposed to overcome this issue if I 
increase NMATMAX and NUM value but it also not helpful.

My default NMATMAX (NUM) was 19000 (6000) I increased NMATMAX (NUM) up to 25000 
(8000) but still getting the same warning.


Please help me.

Cell size is 15Ang x 18 Ang with one k-point.

Thanks in Advance!

Regards
Chin


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 Lyudmila
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Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX

[chin Sabsu]

Thank you Sir,

As per memory test, I got the figure: 46743  it means ~4.5 GB RAM is enough to 
run the case. But my system is having ~8 GB RAM: 
7.6 GiB
Intel® Core™ i5-3570K CPU @ 3.40GHz × 4 
Intel® Ivybridge Desktop 


Dear Lyudmila Dobysheva
I increase NMATMAX  upto45000 and NUME at 1. At this value, it gave me 
lapw1 error while at  NMATMAX (NUME)=35000(8000) it taking too much time and 
even after three hrs lapw1 is running.

I want to keep consistent RKMAX with the literature. Otherwise, my job is to 
calculate the thermodynamic stability and for the same, I need the cohessive 
energy of O also.


Can I use RKmax 6.0 for O2 and for others I am tacking 7. If not then what 
should I do to run this O2 system?

Chin

 

On Monday, 6 November 2017 6:56 PM, Gavin Abo <gs...@crimson.ua.edu> wrote:
 

   As mentioned, you can keep increasing NMATMAX until the "WARNING: RKmax 
reduced due to NMATMAX" message goes away. However, a trick I found, is to use 
"x lapw1 -nmat_only": 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08134.html
  Although, keep in mind that the value you set for NMATMAX depends on the 
amount of physical free RAM your computer has, which is why it is best to set a 
value  corresponding to less than the maximum amount of RAM your system has.  
If you set it higher than the amount free memory, you might start getting 
virtual memory errors or you calculation might become very very slow when your 
system tries to compensate for the lack of fast RAM by caching memory to the 
slow hard disk drive.
  On 11/6/2017 3:41 AM, Lyudmila Dobysheva wrote:
  
 
  6 Nov 2017, 14:37 +04:00 оfrom chin Sabsu <chinsa...@yahoo.in>:
Original RKMAX was 7.0 with  NMATMAX (NUM) up to 25000 (8000)  and the output 
is:
:RKM  : MATRIX SIZE 24995LOs:  10  RKM= 5.68  WEIGHT= 1.00  PGR:    
 Original RKMAX was 7.0 with  NMATMAX (NUM) was 19000 (6000) and the output is:
:RKM  : MATRIX SIZE 18985LOs:  10  RKM= 5.18  WEIGHT= 1.00  PGR:    
 
 So you can see that rkm is actually increasing with your nmatmax. Either 
reduce rkmax or further increase the parameter. 



 
 On Monday, 6 November 2017 12:22 AM, chin Sabsu <chinsa...@yahoo.in> wrote:


Dear Sir,

I am running the O2 molecule (F-cell) on an i5desktop with 8GM memory, Ubuntu 
16.04, Wien2k_17.1.

I am getting the error:  :WARN :  WARNING: RKmax reduced due to NMATMAX

After scratching the mailing list I supposed to overcome this issue if I 
increase NMATMAX and NUM value but it also not helpful.

My default NMATMAX (NUM) was 19000 (6000) I increased NMATMAX (NUM) up to 25000 
(8000) but still getting the same warning.


Please help me.

Cell size is 15Ang x 18 Ang with one k-point.

Thanks in Advance!

Regards
Chin


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 Lyudmila
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Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX

[chin Sabsu]

Dear Lyudmila Dobysheva
below are my outputs as required by you.


Original RKMAX was 7.0 with NMATMAX (NUM) up to 25000 (8000)  and the output is:
:RKM  : MATRIX SIZE 24995LOs:  10  RKM= 5.68  WEIGHT= 1.00  PGR:    


Original RKMAX was 7.0 with NMATMAX (NUM) was 19000 (6000) and the output 
is::RKM  : MATRIX SIZE 18985LOs:  10  RKM= 5.18  WEIGHT= 1.00  PGR:    



 

On Monday, 6 November 2017 12:22 AM, chin Sabsu <chinsa...@yahoo.in> wrote:
 

 Dear Sir,
I am running the O2 molecule (F-cell) on an i5desktop with 8GM memory, Ubuntu 
16.04, Wien2k_17.1.
I am getting the error:  :WARN :  WARNING: RKmax reduced due to NMATMAX

After scratching the mailing list I supposed to overcome this issue if I 
increase NMATMAX and NUM value but it also not helpful.
My default NMATMAX (NUM) was 19000 (6000) I increased NMATMAX (NUM) up to 25000 
(8000) but still getting the same warning.

Please help me.
Cell size is 15Ang x 18 Ang with one k-point.
Thanks in Advance!
RegardsChin


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Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX

[chin Sabsu]

With  

On Monday, 6 November 2017 12:22 AM, chin Sabsu <chinsa...@yahoo.in> wrote:
 

 Dear Sir,
I am running the O2 molecule (F-cell) on an i5desktop with 8GM memory, Ubuntu 
16.04, Wien2k_17.1.
I am getting the error:  :WARN :  WARNING: RKmax reduced due to NMATMAX

After scratching the mailing list I supposed to overcome this issue if I 
increase NMATMAX and NUM value but it also not helpful.
My default NMATMAX (NUM) was 19000 (6000) I increased NMATMAX (NUM) up to 25000 
(8000) but still getting the same warning.

Please help me.
Cell size is 15Ang x 18 Ang with one k-point.
Thanks in Advance!
RegardsChin


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[Wien] :WARN : WARNING: RKmax reduced due to NMATMAX

[chin Sabsu]

Dear Sir,
I am running the O2 molecule (F-cell) on an i5desktop with 8GM memory, Ubuntu 
16.04, Wien2k_17.1.
I am getting the error:  :WARN :  WARNING: RKmax reduced due to NMATMAX

After scratching the mailing list I supposed to overcome this issue if I 
increase NMATMAX and NUM value but it also not helpful.
My default NMATMAX (NUM) was 19000 (6000) I increased NMATMAX (NUM) up to 25000 
(8000) but still getting the same warning.

Please help me.
Cell size is 15Ang x 18 Ang with one k-point.
Thanks in Advance!
RegardsChin
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Re: [Wien] open shell case [Si and Ge]

[chin Sabsu]

 Dear Sir,

I wanted to summerise the results but O2 is still running (F- cell now), [I am 
leaving O2 case pending for a while and will write you after having scf 
conversed.
The below is the case of Si:
 Sir, my intention is to calculate atomic energy and Cohesive energy of Si and 
O2.and, Yes, the previous calculations were done with two atoms.


Now, I tested with three case (multi=1) and E_scf is nearly same (with -sp):
A=12Ang with spin-compensated: ENE=-579.67853018  (P cell, PBE)
A=12Ang with default: ENE=-579.67853030  (P cell, PBE)A=12Ang with default: 
ENE=-578.60230297  (F cell, PBESol)

It seems with 15A box it will be much better. 

runsp_lapw -it gives error:  "foreach no match". Any comment?

Now I have another question: When we should use compensated spin? as you wrote 
for Si.



regardsChin


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[Wien] open shell case [Si and Ge]

[chin Sabsu]

Dear Peter Sir,
Do Si [S^23P^4]  and Ge [4S^24P^2] are also an open shell case?
Because my Si atomization energy is fluctuating without -sp switch after 55 scf 
cycles also. 



Sincerely
Chin
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[Wien] structure of oxygen molecule

[chin Sabsu]

Dear Sir

I want to run scf for oxygen molecule.
I found a contradiction in the literature about the structure of Oxygen so I am 
asking here for any comment.

In many of the paper published using Wien2k, authors used O2 in 15Ang cubic box 
(results are matching with the experimental values in the published papers) 
while in one of the thread Prof. Peter suggested to create it in F cell with 
(a=b)

[Wien] Error - Fermi level was not found for doping

[chin Sabsu]

Dear Users,After successful attempt of electronic, optical and magnetic 
properties, I tried to run Boltztrap calculation.In an alloyed compound with 
different doping level concentrations, I encountered below error.
"Error - Fermi level was not found for doping"

Please suggest me:What does it mean and how to overcome this situation.

Thanks in advance and help will be highly appreciated.
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[Wien] (no subject)

[chin Sabsu]

Dear Prof. Oleg

Thank you very much for your quick reply and offer for VESTA.I will work on the 
suggestions of Marks and will  meet again. Hopping for any suggestions from 
Marks, Plaha and other Wien2k users.

bestChin
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[Wien] (no subject)

[chin Sabsu]

Dear Prof. Oleg, Prof. Blaha, and Prof. MarksThank you very much for your 
response.
I have tried to terminate the surface layer by using octave program. But I 
could not found any fruitful result. I went through UG also.The available tools 
in UG are only limited to rotate, shift, merge, bla bla. 
Please help me to get the desired result. I am not getting the a perfect layer 
of atoms, the layer ends with a single atom just like to put an atom on a 
surface. 
I am a grade student and do not have much experience on this
bestChin

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