Re: [Wien] Restarting HF with SO

[tran]

Hi,

Try eventually that:
-save the calculation (save_lapw some_name) and rename 
GaPwurtHSE-DielSO-1.vectorhf_old as some_name.vectorhf
-create a new fresh directory where you copy the files some_name.*
-restore the calculation (restore -f some_name)
-restart the calculation

But I'm afraid that it won't work if case.energyhf is not complete.

FT

On Thursday 2017-05-18 13:29, Luis Ogando wrote:


Date: Thu, 18 May 2017 13:29:42
From: Luis Ogando 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] Restarting HF with SO

Dear Wien2k community,

   I am trying to calculate the dielectric function for wurtzite GaP using -hf 
and -so as previously discussed (  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14603.html  ).
   There was a shut down of the machine during the  hf  execution in the first 
step of the calculation  (  run_lapw -hf ...  ). When the machine came back, I 
removed the case.vectorhf (case.vectorhf_old is still there) and case.energyhf. 
 Then, I executed 

run_lapw -hf -NI -s hf -ec 0.0001 -cc 0.0001 -i 200

trying to restart the calculation (non-parallel execution due to the HF x SO 
issue discussed in the previous messages above).
   The calculation restarted without a problem, but when the the case.vectorhf 
reached 187MB (less than a half of the expected size, see below) I got an error.

-rw-r--r-- 1 luisoda luisoda 187M Mai 18 03:51 GaPwurtHSE-DielSO-1.vector
-rw-r--r-- 1 luisoda luisoda 187M Mai 18 00:14 GaPwurtHSE-DielSO-1.vectorhf
-rw-r--r-- 1 luisoda luisoda 565M Abr 23 21:33 GaPwurtHSE-DielSO-1.vectorhf_old

   The only related error message I found it was:

error in calc_h: info not equal to 0

   I am probably making a mistake when restarting the calculation and I would 
really appreciate any help with this issue.
   Many thanks in advance.
   All the best,
 Luis


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Re: [Wien] LB94

[tran]

I can reproduce approximately your value. I suppose that the
results in this paper are not accurate since they use the
tight-binding-LMTO-ASA method.

Note that you quote the value from vLB94 and not LB94.
If you want to use vLB94, you need to replace
beta=0.05d0 by their value in this file
$WIENROOT/SRC_lapw0/lb94.f
and recompile


On Tuesday 2017-05-16 18:51, Subrata Jana wrote:


Date: Tue, 16 May 2017 18:51:57
From: Subrata Jana 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] LB94

Dear Wien2k users,Recently i go through the paper "Better band gaps with 
asymptotically  corrected 
local exchange potentials "  
(link: https://journals.aps.org/prb/pdf/10.1103/PhysRevB.93.085204)
They used LB94 potential and obtained band gap of Ar 12.76 eV. I done the LB94 
calculation using Wien2k but obtained band gap of Ar only 8.70 eV. Though both
code used different basis set. Is it only problem of basis set or anything else 
??

With Regards,
Subrata Jana

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Re: [Wien] hybrids + vdW

[tran]

Hi,

In WIEN2k the forces are implemented for LDA/GGA and LDA/GGA+D3, but not
for MGGA and hybrid. So, no relaxation of atomic positions
with MGGA and hybrid.

mBJ is not a functional derivative such that it is theoretically
impossible to define forces which have a physical meaning.

If the only way to relax atomic positions is with forces
(too complicated to do it "manually"), then you need to use
GGA or GGA+D3. Then, use hybrid or mBJ at the optimized
geometry for the electronic structure.

The stress tensor is not implemented in WIEN2k.

FT

On Tuesday 2017-05-16 16:28, Fabiana Da Pieve wrote:


Date: Tue, 16 May 2017 16:28:35
From: Fabiana Da Pieve 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] hybrids + vdW

Dear Wien2k developers

I have some simple questions before I start some new calculations:

- is it possible to relax a structure with YS-PBE0 or HSE06, adding also 
simultaneously van der Waals corrections via the Grimme D3 method ?

- if I understand well, one CANNOT relax a structure when considering mBJ.
This sounds reasonable as I expect that forces and stresses are not calculated 
when considering the potential mBJ. Please correct me if I am wrong. I got a 
bit confused by a post this morning.

- I guess it is anyway possible to run an SCF mBJ calculation (adding 
simultaneously the vdW via the D3 method) to further extract the band structure 
, on a structure that has been indeed PREVIOUSLY relaxed via combining YS-PBE0 
(or HSE06) +D3. I guess
the answer is yes, **please correct me in case I am wrong**.
I have anyway some doubt about the adding of the D3 corrections. I am not 
really sure all this would make a sense, from the point of view of correctly 
considering vdW corrections in a consistent way.
Is there a comment you might want to add ?

Thank you very much in advance for your attention
F.





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Re: [Wien] problem-with-non-local-potentials

[tran]

That's strange. Before executing run_vnonloc_lapw, maybe it help
to convert case.inhf from DOS to UNIX with the command
dos2unix case.inhf

Do it help?

Not related: The use of a reduced k-mesh is not active with
the Slater/KLI potentials. Furthermore, for the particular case
of Ar, a 3x3x3 k-mesh is already good enough.

FT

On Tuesday 2017-05-16 08:16, Subrata Jana wrote:


Date: Tue, 16 May 2017 08:16:08
From: Subrata Jana 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] problem-with-non-local-potentials

Dear Wien2k users,I am doing the band gap of Ar (fcc) calculation using
Slater Potential and facing lots of problems. I am doing following steps:

1. Generate the structure (going fine).

next

2. Initial calculation (going fine).
next
 
3. init_hf_lapw and changing following things:
edit case.inhf

0.25         alpha
T            screened (T) or unscreened (F)
0.165        lambda
xx           nband
6            gmax
3            lmaxe
3            lmaxv
1d-3         tolu

to

1.0         alpha
F            screened (T) or unscreened (F)
10           nband
6            gmax
3            lmaxe
3            lmaxv
1d-3         tolu

next

4. case.in1 remain unchanged

next

5. run_kgenhf_lapw

  with k-mesh (eg. 4x4x4):        4 4 4
with commensurate reduced k-mesh (eg. 2x2x2):  2 2 2 

next

5. changed case.in0 

VX_SLATER VC_NONE

next
6. run_vnonloc_lapw 

after that it showing

At line 32 of file read_input.f (unit = 4, file = 'case.inhf')
Fortran runtime error: Bad real number in item 1 of list input

please help.

with regards,
Subrata Jana




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Re: [Wien] mBj with PBESOL

[tran]

If some combination of methods consists of LDA/mBJ or PBE/mBJ,
then PBEsol/mBJ is also ok obviously!


On Monday 2017-05-15 23:22, Dr. K. C. Bhamu wrote:


Date: Mon, 15 May 2017 23:22:56
From: Dr. K. C. Bhamu 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] mBj with PBESOL

Exactly what I wanted to ask that whether we can use mBJ with PBEsol or not.
Thank you very much.

regards
Bhamu



Dr. K. C. Bhamu
(UGC-Dr. D. S. Kothari Postdoc Fellow)
Department of Physics
Goa University, Goa-403 206
India
Mob. No.  +91-9975238952

On Tue, May 16, 2017 at 2:50 AM,  wrote:
 Yes. The most logical procedure is first to use PBEsol for
 geometry/elastic properties, and then use mBJ for
 electronic/optical/thermoelectric at the optimized PBEsol geometry.

 On Monday 2017-05-15 23:07, Dr. K. C. Bhamu wrote:

   Date: Mon, 15 May 2017 23:07:26
   From: Dr. K. C. Bhamu 
   Reply-To: A Mailing list for WIEN2k users 

   To: A Mailing list for WIEN2k users 
   Subject: Re: [Wien] mBj with PBESOL

   For elastic properties, I want to use PBEsol. As to do so I need to 
optimize the structure and then SCF.

   So to proceed for electronic, optical, thermoelectric properties I 
want to use the SCF calculation just finished with PBEsol which will
   save my lot of
   computational time. 

   Do you understand my question what I want to say?

   Bhamu


   On Tue, May 16, 2017 at 2:20 AM,  wrote:
        So, you want PBEsol for energy and mBJ+LDA for potential? Right?

        On Monday 2017-05-15 22:30, Dr. K. C. Bhamu wrote:

              Date: Mon, 15 May 2017 22:30:37
              From: Dr. K. C. Bhamu 
              Reply-To: A Mailing list for WIEN2k users 

              To: A Mailing list for WIEN2k users 

              Subject: Re: [Wien] mBj with PBESOL

              Hello Tran,I want to compute a series of calculations. I 
know for optical or thermoelectrical properties mBJ with LDA or PBE
   is good
              choice but for a better
              discription of inter-atomic bonding PBEsol is better 
where we want to calculate elastic constants: PRL 100 (2008) 136406. So
   to avoide
              multiple calculation I
              wanted to proceed with PBEsol.


              Regards
              Bhamu




              On Tue, May 16, 2017 at 1:35 AM, 
 wrote:
                   Hi,

                   What do you want to do? Combine PBEsol correlation
                   potential with mBJ or calculate the energy with
                   PBEsol instead of LDA (the default)?

                   FT

                   On Monday 2017-05-15 21:16, Dr. K. C. Bhamu wrote:

                         Date: Mon, 15 May 2017 21:16:44
                         From: Dr. K. C. Bhamu 
                         Reply-To: A Mailing list for WIEN2k users 

                         To: A Mailing list for WIEN2k users 

                         Subject: [Wien] mBj with PBESOL

                         Dear Wien2k user
                         As far as I know the preferred method to run 
mBJ is LDA or PBE.

                         May I use PBESol to run mBJ?

                         Regards

                         Bhamu


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Re: [Wien] mBj with PBESOL

[tran]

Yes. The most logical procedure is first to use PBEsol for
geometry/elastic properties, and then use mBJ for
electronic/optical/thermoelectric at the optimized PBEsol geometry.

On Monday 2017-05-15 23:07, Dr. K. C. Bhamu wrote:


Date: Mon, 15 May 2017 23:07:26
From: Dr. K. C. Bhamu 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] mBj with PBESOL

For elastic properties, I want to use PBEsol. As to do so I need to optimize 
the structure and then SCF.

So to proceed for electronic, optical, thermoelectric properties I want to use 
the SCF calculation just finished with PBEsol which will save my lot of
computational time. 

Do you understand my question what I want to say?

Bhamu


On Tue, May 16, 2017 at 2:20 AM,  wrote:
 So, you want PBEsol for energy and mBJ+LDA for potential? Right?

 On Monday 2017-05-15 22:30, Dr. K. C. Bhamu wrote:

   Date: Mon, 15 May 2017 22:30:37
   From: Dr. K. C. Bhamu 
   Reply-To: A Mailing list for WIEN2k users 

   To: A Mailing list for WIEN2k users 
   Subject: Re: [Wien] mBj with PBESOL

   Hello Tran,I want to compute a series of calculations. I know for 
optical or thermoelectrical properties mBJ with LDA or PBE is good
   choice but for a better
   discription of inter-atomic bonding PBEsol is better where we want 
to calculate elastic constants: PRL 100 (2008) 136406. So to avoide
   multiple calculation I
   wanted to proceed with PBEsol.


   Regards
   Bhamu




   On Tue, May 16, 2017 at 1:35 AM,  wrote:
        Hi,

        What do you want to do? Combine PBEsol correlation
        potential with mBJ or calculate the energy with
        PBEsol instead of LDA (the default)?

        FT

        On Monday 2017-05-15 21:16, Dr. K. C. Bhamu wrote:

              Date: Mon, 15 May 2017 21:16:44
              From: Dr. K. C. Bhamu 
              Reply-To: A Mailing list for WIEN2k users 

              To: A Mailing list for WIEN2k users 

              Subject: [Wien] mBj with PBESOL

              Dear Wien2k user
              As far as I know the preferred method to run mBJ is LDA 
or PBE.

              May I use PBESol to run mBJ?

              Regards

              Bhamu


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Re: [Wien] mBj with PBESOL

[tran]

So, you want PBEsol for energy and mBJ+LDA for potential? Right?

On Monday 2017-05-15 22:30, Dr. K. C. Bhamu wrote:


Date: Mon, 15 May 2017 22:30:37
From: Dr. K. C. Bhamu 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] mBj with PBESOL

Hello Tran,I want to compute a series of calculations. I know for optical or 
thermoelectrical properties mBJ with LDA or PBE is good choice but for a better
discription of inter-atomic bonding PBEsol is better where we want to calculate 
elastic constants: PRL 100 (2008) 136406. So to avoide multiple calculation I
wanted to proceed with PBEsol.


Regards
Bhamu




On Tue, May 16, 2017 at 1:35 AM,  wrote:
 Hi,

 What do you want to do? Combine PBEsol correlation
 potential with mBJ or calculate the energy with
 PBEsol instead of LDA (the default)?

 FT

 On Monday 2017-05-15 21:16, Dr. K. C. Bhamu wrote:

   Date: Mon, 15 May 2017 21:16:44
   From: Dr. K. C. Bhamu 
   Reply-To: A Mailing list for WIEN2k users 

   To: A Mailing list for WIEN2k users 
   Subject: [Wien] mBj with PBESOL

   Dear Wien2k user
   As far as I know the preferred method to run mBJ is LDA or PBE.

   May I use PBESol to run mBJ?

   Regards

   Bhamu


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Re: [Wien] mBj with PBESOL

[tran]

Hi,

What do you want to do? Combine PBEsol correlation
potential with mBJ or calculate the energy with
PBEsol instead of LDA (the default)?

FT

On Monday 2017-05-15 21:16, Dr. K. C. Bhamu wrote:


Date: Mon, 15 May 2017 21:16:44
From: Dr. K. C. Bhamu 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] mBj with PBESOL

Dear Wien2k user
As far as I know the preferred method to run mBJ is LDA or PBE.

May I use PBESol to run mBJ?

Regards

Bhamu



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Re: [Wien] optimization for 225 (cubic) space group

[tran]

Hi,
If the SCF calculations were done with a value for a parameter (e.g.,
RKmax, number of k-points or energy convergence criteria) that was
not good enough, then this may introduce some noise such that the
Murnaghan EOS can not fit perfectly the data and, therefore,
leads to an optimised lattice parameter that depends on the chosen
volumes to do the fit.

In your case the fit does not seem perfect, but still reasonable
since the variations in the lattice parameter are only at the
third digit (at most tiny changes in the electronic properties).

FT

On Thursday 2017-05-04 20:34, fatima DFT wrote:


Date: Thu, 4 May 2017 20:34:34
From: fatima DFT 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] optimization for 225 (cubic) space group

Dear All,I finished an optimisation for 225 space group with -15% to 25% volume 
change.

If I plot the optimization cure for different vol parameters, I see the shape 
of ENE vs. Vol curve changes and the optimised lattice parametes also changes 
(at
third digit).

If I plot the curve for -15 to 25% then I get the below curve
https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/1.ps


and the optimised lattice parameters are

21.1924 bohr =    11.2145 Ang

For -10 to 25%, 
https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/2.ps

21.1984 bohr =    11.2177 Ang

For -5 to 25%
https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/3.ps

21.1915 bohr =    11.2140 Ang

0.0 to 25 %
https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/4.ps

21.1917 bohr =    11.2141 Ang
 for 5.0  to 25 %
https://sites.google.com/site/dftfatima5/letter/mailing-list-queries/5.ps
21.2026 bohr =    11.2199 Ang


My query is:

1. Why the optimised lattice parameters are changing if we select different set 
of data points? The ground state should be same in all cases. Is it?
2.  We see from the lattice parameter the change is at third order, can we take 
any lattice parameters (a0)? How much the third digit changes the electronic
properties?


Warm regards
Fatima


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Re: [Wien] Non-spin polarized and spin polarized SOC for Gold

[tran]

What is the error message when mBJ+soc crashes?

On Thursday 2017-05-04 15:30, Osama Yassin wrote:


Date: Thu, 4 May 2017 15:30:01
From: Osama Yassin 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] Non-spin polarized and spin polarized SOC for Gold


Thank you for your care.


I shall remain waiting the corrections.


Another query:


I saw some posts in which colleagues say they could do mBJ+soc calculations e.g.

http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12500.html


When I tried mBJ+soc  Lapw0/lapw1 crash on the 2nd iteration in ver 16.1 but 
continue on ver 14.2. Can you check this different
behavoiur between ver 14.2 and ver 16.1.


I know mBJ is meant for correcting the band gap of semiconductors (it is a 
potential and not an exchange functional) , but I was eager
to test mBJ+soc.


May you please have a look on this issue too.


Osama

Sent from Outlook



From: Wien  on behalf of Peter Blaha 

Sent: Thursday, May 4, 2017 4:10 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Non-spin ploarized and spin polarized SOC for Gold  
I can confirm the problem.

It comes from our change of the weight files and there is a factor of
two missing in joint, as joint "does not know" that it comes from a SO
calculation.

We will fix this and I let you know when it is ready.

On 05/04/2017 08:14 AM, Osama Yassin wrote:

Dear Prof Blaha

Guten Morgen


Thank you for your reply. Before I answer your questions I have just
went back to Wien2k 14.2 and run non-spin polarized OPTIC+SOC. It gave
me what I expect. I followed the same procedure as I did with Wien2k 16.1.


Now I have doubt about how Wien2k 16.1 deals with non-spin polarized
"optic"+soc calculation. It may be related to how joint behaves or
something else!!.


May you please test what I said.


Below I answer your questions*:*




I'd expect that a spin-polarized Au calculation converges to a zero
moment solution, which should be identical to the non-spinpolarized one.

Do the spin-polarized+so and non-spinpolarized+so calculations give the
same DOS ??

My answer:

I did not do DOS calculations because my intention is to reproduce the
dielectric function of gold. I will check it.

Did you allow for symmetry break in the spin-polarized SO calculation ?.

Yes I did.

What are the results for spin-polarized and non-spinpolarized
calculations without SO ??.

Both work well and gave me the value of the plasma frequency  within the
expected range for the case without soc.

Best regards,,

Am 03.05.2017 um 19:57 schrieb Osama Yassin:

Dear colleagues


With reference to my earlier post, which was concerned with the optical
properties of gold with spin-orbit coupling, I have a query that I hope
to find an answer for it.


To calculate the dielectric properties of Gold (Au) I used spin
polarized calculation and everything went fine. However, the non-spin
polarized calculation did not give the same results as that of the spin
polarized one. The later gives the expected values for the plasma
frequency ~ 8.7 eV.


My query what is wrong with the non-spin polarized Spin-orbit
calculations when following the steps:


1. Generate the struct file with lattice constant 4.1011A (optimized)
and space group No. 225 .


2- Set the Kmax to 9 and Gmax to 16.


3- Make dense k-mesh (31x31x31).

4- Initialize the spin orbit calculation and set Emax to 4.5 ry.


5-  The inso is :

WFFIL
4  0  0 llmax,ipr,kpot
-10  1.5    Emin, Emax
  0 0 1   h,k,l (direction of magnetization)
  0   number of atoms with RLO
0 0  number of atoms without SO, atomnumbers


Then the scf converged successfully.


6- When executing the OPTIC the following steps are followed


9 1   number of k-points, first k-point
-5.0 3.0  Emin, Emax for matrix elements, NBvalMAX
1 number of choices (columns in *outmat): 2: hex or

tetrag. case

3 Re zz
OFF   ON/OFF   writes MME to unit 4


and


 1     : LOWER,UPPER and (optional) UPPER-VAL
BANDINDEX
    0.    0.00100   4. : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV    : output units  eV / ryd  / cm-1
  6    : SWITCH
  1    : NUMBER OF COLUMNS
    0.02  0.1  0.3  : BROADENING (FOR DRUDE MODEL - switch

6,7 -

ONLY)

then the switch set to 4.


The results of the plasma frequency is 12.25 ev.


Look forward to hearing from you...


Yassin



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Re: [Wien] Maximum value of RK_max

[tran]

It depends somehow on RMT_min (the radius of the smallest sphere in
your system). In any case, 10 should be the largest meaningful value.

FT

On Thursday 2017-05-04 11:09, Chukwuemeka Okoye wrote:


Date: Thu, 4 May 2017 11:09:40
From: Chukwuemeka Okoye 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] Maximum value of RK_max

Dear Wien Users/Developers,

Just to know whether a value of RK_max greater than 5-9(10 for example) is
meaningful or acceptable for APW +lo calculation. 
Thanks.

Chukwuemeka Okoye--
Chukwuemeka M I Okoye
Department of Physics and Astronomy,
University of Nigeria,
Nsukka, Enugu State,
Nigeria
Telephone: +234 7038766990
E-mail: cmi.ok...@unn.edu.ng

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Re: [Wien] XC fit for mBJ

[tran]

I've never care about that.

On Wednesday 2017-05-03 15:39, Laurence Marks wrote:


Date: Wed, 3 May 2017 15:39:23
From: Laurence Marks 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] XC fit for mBJ

I just had a look at *.output*grr* for an mBJ case, and noticed that
the XC fit is best described as awful. Has anyone investigated
whether, similar to -eece, a much larger spherical harmonic expansion
should be used. Maybe it does not matter.

--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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Re: [Wien] Problem with complication of lapw0

[tran]

Hi,

This is a (unclear) problem occuring with version 3.3.6
of FFTW. At present the only solution is to use one of the
previous versions:
http://download.openpkg.org/components/cache/fftw/

FT

On Tuesday 2017-05-02 11:53, kachigusa wrote:


Date: Tue, 2 May 2017 11:53:02
From: kachigusa 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Problem with complication of lapw0

Dear WIEN2k users,

I am trying to install the version 16.1 of WIEN2k into my CentOS 6.9
(64 bit) environment, but I was faced with a problem in parallel
compilation of lapw0.

I chose the following options.

O   Compiler options:-O1 -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include
-axAVX2
F   FFTW options:-DFFTW3 -I/opt/fftw3.3.6/include
X   LIBX options:-DLIBXC -I/opt/libxc/include/
E   ELPA options:
L   Linker Flags:$(FOPT)
-L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread
P   Preprocessor flags   '-DParallel'
R   R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64
-lmkl_intel_thread -lmkl_core -openmp -lpthread
FL  FFTW_LIBS:   -lfftw3_mpi -lfftw3 -L/opt/fftw3.3.6/lib
XL  LIBXC_LIBS:  -L/opt/libxc/lib -lxcf03 -lxc
EL  ELPA_LIBS:

However, the following error messages were indicated in the
compilation of lapw0.

make PARALLEL='-DParallel' ./lapw0_mpi \
  FORT=mpif90 FFLAGS=' -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip
-DINTEL_VML -traceback -assume buffered_io
-I/opt/intel/composer_xe_2015.0.090/mkl/include -DFFTW3
-I/opt/fftw3.3.6/include '-DParallel''
make[1]: Entering directory `/opt/WIEN2k/SRC_lapw0'
mpif90 -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -I/opt/intel/composer_xe_2015.0.090/mkl/include
-DFFTW3 -I/opt/fftw3.3.6/include -DParallel -c modules.F
mpif90 -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -I/opt/intel/composer_xe_2015.0.090/mkl/include
-DFFTW3 -I/opt/fftw3.3.6/include -DParallel -c W2kinit.F
mpif90 -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -I/opt/intel/composer_xe_2015.0.090/mkl/include
-DFFTW3 -I/opt/fftw3.3.6/include -DParallel -c fft_modules.F
fft_modules.F(86): error #6404: This name does not have a type, and
must have an explicit type.   [FFTW_MPI_LOCAL_SIZE_3D]
   total_local_size = fftw_mpi_local_size_3d(n(3), n(2),
n(1), MPI_COMM_WORLD, &
---^
fft_modules.F(117): error #6404: This name does not have a type, and
must have an explicit type.   [FFTW_MPI_PLAN_DFT_3D]
   forward_plan = fftw_mpi_plan_dft_3d (iff3_g, N_old(2),
N_old(1),&
---^
compilation aborted for fft_modules.F (code 1)

Probably, this is a trivial mistake of mine. I'm terribly sorry for
bothering you, but please point out my overlooked mistake.

Thank you very much in advance.

Best regards,

Kachigusa
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Re: [Wien] BAND GAP USING LB94

[tran]

Hi,

You don't need to do any calculation before the one with LB94.
When initialization (init_lapw) is completed, modify case.in0
by choosing:
EX_PBE EC_PBE VX_LB94 VC_NONE

If you are only interested in the band gap, it does not matter
what you choose for EX and EC.

FT

On Tuesday 2017-05-02 06:57, Subrata Jana wrote:


Date: Tue, 2 May 2017 06:57:41
From: Subrata Jana 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] BAND GAP USING LB94

Dear Wien2k users,I want to calculate band gap using LB94 potential. As it
is a potential only and no energy expression available for this potential.
So would you please tell me what is the procedure to use this potential
after PBE calculation ??

with regards,
Subrata Jana



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Re: [Wien] Error with lapw2 -qtl

[tran]

Hi,

If you are using a version of WIEN2k which is older than
WIEN2k_16, then do not use "-p" with "x lapw2 ..."

On Saturday 2017-04-22 02:38, karima Physique wrote:


Date: Sat, 22 Apr 2017 02:38:36
From: karima Physique 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] Error with lapw2 -qtl

Dear wien2k users;
I had this error when executing the following command (x lapw2 -qtl -up -hf -p 
-redklist) for calculating dos  with hybrid funcional:

The error:

scp: /HFvectorup_1: No such file or directory
scp: /HFvectorup_2: No such file or directory
scp: /HFvectorup_3: No such file or directory
scp: /HFvectorup_4: No such file or directory
scp: /HFvectorup_5: No such file or directory
scp: /HFvectorup_6: No such file or directory
scp: /HFvectorup_7: No such file or directory
scp: /HFvectorup_8: No such file or directory

How to solve it please


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Re: [Wien] Fermi level of hybrid functional

[tran]

This is the value next to the last :FER in case.scf

On Friday 2017-04-21 22:57, karima Physique wrote:


Date: Fri, 21 Apr 2017 22:57:19
From: karima Physique 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] Fermi level of hybrid functional

Dear Wien2k users;
I calculated the band  structure of  a magnetic material with hybrid functional 
and I want to know where I can find the value of Fermi level to insert it in the
file case.insp.

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Re: [Wien] LAPW0 error using mBJ potential

[tran]

Yes this is the recommended procedure. Furthermore, it would
also make sense to consider all properties (DOS, electron density,
EFG, and ETA) with both PBE and mBJ, and to see which method
is the closest to experiment (if available).

On Wednesday 2017-04-19 17:19, Marcelo Barbosa wrote:


Date: Wed, 19 Apr 2017 17:19:35
From: Marcelo Barbosa 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] LAPW0 error using mBJ potential

Thank you very much for the explanation.

Just one more question…

My goal is to calculate the EFG and ETA at the impurity position and also 
calculate the DOS (total and partial) and electron density.
Since the forces cannot be considered when using the mBJ potential, is it a 
correct approach to do a PBE calculation to minimize the forces (using -min, 
for instance) and get the EFG and ETA values from this calculation but then use 
the mBJ potential to calculate the DOS and electron density?

Best regards,
Marcelo


On 19 Apr 2017, at 16:00, t...@theochem.tuwien.ac.at wrote:

Hi,

No, you don't need to modify case.inm_vresp since
mixer with case.inm_vresp is used only to sum up
case.vrespval and case.vrespcor to create case.vrespsum
(vresp is a part of the kinetic-energy density).

FT

On Wednesday 2017-04-19 14:02, Marcelo Barbosa wrote:


Date: Wed, 19 Apr 2017 14:02:43
From: Marcelo Barbosa 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] LAPW0 error using mBJ potential

Dear Prof. Tran,

The file case.vrespsum was ok but the file case.r2v was empty.
Therefore, I checked the file case.in0 and saw that I had the option N2RV 
instead of R2V (after running init_mbj_lapw).
Changing this option, everything worked ok.

After several trials, I found out what happened.
I had a previous calculation in that folder which I had saved.
Therefore, I did a restore_lapw to start from there and ran init_mbj_lapw.
However, I thought that it was probably better to run at least one cycle from 
the previous calculation, so I manually changed the case.in0 file from R2V to 
N2RV, removed the file case.inm_vresp and did one run_lapw cycle.
After that, i ran the init_mbj_lapw again but this time it didn't change the 
file case.in0 from NR2V to R2V.
I discovered that this is due to the fact that I didn’t remove the file 
case.in0_tmp (which is also created by init_mbj_lapw) when I removed the file 
case.inm_vresp and manually changed the file case.in0.
By removing both files, everything works as expected.

Now, I would like to ask another question…
I want to compare a calculation of a neutral cell to a charged cell.
In the PBE calculation, I increased NE in case.in2c and set 1.0 in the first 
line of case.inm.
To do the MBJ calculation of the charged cell, should I also set to 1.0 the 
first line of case.inm_vresp?
Moreover, should I set the charge density normalization to YES, as it is in the 
file case.inm?

Thank you very much.

Best regards,
Marcelo



On 16 Apr 2017, at 08:16, t...@theochem.tuwien.ac.at wrote:
Hi,
Are the files case.r2v and case.vrespsum ok (are they not
emtpy or do not contain NaN)?
FT
On Friday 2017-04-14 13:44, Marcelo Barbosa wrote:

Date: Fri, 14 Apr 2017 13:44:03
From: Marcelo Barbosa 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] Fwd: LAPW0 error using mBJ potential
Dear Sirs,
I did a simulation using a simple cell of Ga2O3 with the PBE functional and 
then I applied the mBJ potential to get a better band gap and density of states.
This simulation ran without problems.
Then, I simulated a supercell of Ga2O3 with size 1x3x2 and changing one of the 
Ga atoms by a Cd atom using the PBE functional and it also ran without problems
(using RKM = 6 and increasing the k-points until the Energy and EFG were 
converged enough).
However, when I tried to use the mBJ potential I get the following error:

LAPW0 END
  0  LAPW0-Error. Check file lapw0.error and case.output0*.
LAPW0 - Error. Check file lapw0.error.
cat: No match.


 stop error

Looking into the file lapw0.error it says
**  Error in Parallel lapw0
**  lapw0 STOPPED at Mon Apr 10 13:53:09 WEST 2017
**  check ERROR FILES!
The file case.output0_grr seems to be ok (x lapw0 -grr -p runs without any 
error) but the file case.output0 stops in the part

  XC-potentials inside spheres (XCPOT1)
having nothing else written after that.
Could you help me solve this problem?
The steps I took to do the simulation were:
- Ran a calculation using the PBE functional (run_lapw -p -ec 0.1)
- init_mbj_lapw
- run_lapw -p -i 1 -NI
- save_lapw -d pbe
- init_mbj_lapw
- run_lapw -p -i 80
Thank you.
Best regards,
Marcelo

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Re: [Wien] LAPW0 error using mBJ potential

[tran]

Hi,

No, you don't need to modify case.inm_vresp since
mixer with case.inm_vresp is used only to sum up
case.vrespval and case.vrespcor to create case.vrespsum
(vresp is a part of the kinetic-energy density).

FT

On Wednesday 2017-04-19 14:02, Marcelo Barbosa wrote:


Date: Wed, 19 Apr 2017 14:02:43
From: Marcelo Barbosa 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] LAPW0 error using mBJ potential

Dear Prof. Tran,

The file case.vrespsum was ok but the file case.r2v was empty.
Therefore, I checked the file case.in0 and saw that I had the option N2RV 
instead of R2V (after running init_mbj_lapw).
Changing this option, everything worked ok.

After several trials, I found out what happened.
I had a previous calculation in that folder which I had saved.
Therefore, I did a restore_lapw to start from there and ran init_mbj_lapw.
However, I thought that it was probably better to run at least one cycle from 
the previous calculation, so I manually changed the case.in0 file from R2V to 
N2RV, removed the file case.inm_vresp and did one run_lapw cycle.
After that, i ran the init_mbj_lapw again but this time it didn't change the 
file case.in0 from NR2V to R2V.
I discovered that this is due to the fact that I didn’t remove the file 
case.in0_tmp (which is also created by init_mbj_lapw) when I removed the file 
case.inm_vresp and manually changed the file case.in0.
By removing both files, everything works as expected.

Now, I would like to ask another question…
I want to compare a calculation of a neutral cell to a charged cell.
In the PBE calculation, I increased NE in case.in2c and set 1.0 in the first 
line of case.inm.
To do the MBJ calculation of the charged cell, should I also set to 1.0 the 
first line of case.inm_vresp?
Moreover, should I set the charge density normalization to YES, as it is in the 
file case.inm?

Thank you very much.

Best regards,
Marcelo



On 16 Apr 2017, at 08:16, t...@theochem.tuwien.ac.at wrote:

Hi,

Are the files case.r2v and case.vrespsum ok (are they not
emtpy or do not contain NaN)?

FT

On Friday 2017-04-14 13:44, Marcelo Barbosa wrote:


Date: Fri, 14 Apr 2017 13:44:03
From: Marcelo Barbosa 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] Fwd: LAPW0 error using mBJ potential


Dear Sirs,

I did a simulation using a simple cell of Ga2O3 with the PBE functional and 
then I applied the mBJ potential to get a better band gap and density of states.
This simulation ran without problems.

Then, I simulated a supercell of Ga2O3 with size 1x3x2 and changing one of the 
Ga atoms by a Cd atom using the PBE functional and it also ran without problems
(using RKM = 6 and increasing the k-points until the Energy and EFG were 
converged enough).
However, when I tried to use the mBJ potential I get the following error:

 LAPW0 END
   0  LAPW0-Error. Check file lapw0.error and case.output0*.
LAPW0 - Error. Check file lapw0.error.
cat: No match.


  stop error


Looking into the file lapw0.error it says

**  Error in Parallel lapw0
**  lapw0 STOPPED at Mon Apr 10 13:53:09 WEST 2017
**  check ERROR FILES!

The file case.output0_grr seems to be ok (x lapw0 -grr -p runs without any 
error) but the file case.output0 stops in the part

   XC-potentials inside spheres (XCPOT1)

having nothing else written after that.

Could you help me solve this problem?

The steps I took to do the simulation were:

- Ran a calculation using the PBE functional (run_lapw -p -ec 0.1)
- init_mbj_lapw
- run_lapw -p -i 1 -NI
- save_lapw -d pbe
- init_mbj_lapw
- run_lapw -p -i 80


Thank you.

Best regards,
Marcelo




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Re: [Wien] Fwd: LAPW0 error using mBJ potential

[tran]

Hi,

Are the files case.r2v and case.vrespsum ok (are they not
emtpy or do not contain NaN)?

FT

On Friday 2017-04-14 13:44, Marcelo Barbosa wrote:


Date: Fri, 14 Apr 2017 13:44:03
From: Marcelo Barbosa 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] Fwd: LAPW0 error using mBJ potential


Dear Sirs,

I did a simulation using a simple cell of Ga2O3 with the PBE functional and 
then I applied the mBJ potential to get a better band gap and density of states.
This simulation ran without problems.

Then, I simulated a supercell of Ga2O3 with size 1x3x2 and changing one of the 
Ga atoms by a Cd atom using the PBE functional and it also ran without problems
(using RKM = 6 and increasing the k-points until the Energy and EFG were 
converged enough).
However, when I tried to use the mBJ potential I get the following error:

 LAPW0 END
           0  LAPW0-Error. Check file lapw0.error and case.output0*.
LAPW0 - Error. Check file lapw0.error.
cat: No match.


  stop error


Looking into the file lapw0.error it says

**  Error in Parallel lapw0
**  lapw0 STOPPED at Mon Apr 10 13:53:09 WEST 2017
**  check ERROR FILES!

The file case.output0_grr seems to be ok (x lapw0 -grr -p runs without any 
error) but the file case.output0 stops in the part

   XC-potentials inside spheres (XCPOT1)

having nothing else written after that.

Could you help me solve this problem?

The steps I took to do the simulation were:

- Ran a calculation using the PBE functional (run_lapw -p -ec 0.1)
- init_mbj_lapw
- run_lapw -p -i 1 -NI
- save_lapw -d pbe
- init_mbj_lapw
- run_lapw -p -i 80


Thank you.

Best regards,
Marcelo



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Re: [Wien] TM-oxide calculations

[tran]

Hi,

Beside your problem with the supercell,
what is your goal? To use MBJ or LDA+U?
You don't need to calculate U with MBJ, except
if you want to combine both methods (MBJ+U), which is
not necessary for NiO.

FT

On Thursday 2017-04-13 12:43, Abhilash Patra wrote:


Date: Thu, 13 Apr 2017 12:43:43
From: Abhilash Patra 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] TM-oxide calculations

Dear WIEN2K users,
 I want to calculate bandgaps for TM oxides using MBJ functional(PRL 102, 
226401 (2009)). For this, I am trying to calculate LDA+U for Nio following the
instructions from Constraint_U.pdf by Madsen and Novak and  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09014.html

Steps,
 (1) Using W2web I generated F-centered NiO struct file with a=7.927 and set 
RMT values as 2.3 and 1.65 for NI and O respectively.
(2) I run  Supercell with 2x2x2 F-centered options. This gives,
NiO
F   LATTICE,NONEQUIV. ATOMS 16
MODE OF CALC=RELA unit=ang
 29.959730 29.959730 29.959730 90.00 90.00 90.00
ATOM   1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 8
Ni NPT=  781  R0=0.5000 RMT=    2.   Z: 28.0
LOCAL ROT MATRIX:    1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   2: X=0.5000 Y=0. Z=0.
  MULT= 1  ISPLIT= 8
Ni NPT=  781  R0=0.5000 RMT=    2.   Z: 28.0
LOCAL ROT MATRIX:    1.000 0.000 0.00
.
.
0 no. of symmetry operations
(3) I copied this file from NiO_ldapu_super.structand and pasted in original 
struct file with changing the first Ni to Ni1. Then I ran the command for
sgroup and copied from  NiO_ldapu.struct_sgroup to my NiO_ldapu.struct. and 
this contains

NiO
F   LATTICE,NONEQUIV.ATOMS:  5 225 Fm-3m
MODE OF CALC=RELA unit=ang
 29.959730 29.959730 29.959730 90.00 90.00 90.00
ATOM   1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 8
Ni1 NPT=  781  R0=0.5000 RMT=    2.   Z: 28.
LOCAL ROT MATRIX:    1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM   2: X=0.5000 Y=0. Z=0.
  MULT= 1  ISPLIT= 8
After these steps, I initiated the calculation with all default values present 
in the w2web but got the error as,

next is setrmt 
next is nn 
At line 202 of file nn.f (unit = 20, file = 'NiO_ldapu.struct')

Fortran runtime error: Bad value during integer read
specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 
1.d-5, 20)]
DSTMAX:   33.25530030002 
iix,iiy,iiz   3   3   5   89.879189489.8791894149.798651 
0.001u 0.000s 0:00.00 0.0%	0+0k 0+16io 0pf+0w

error: command   /home/dft/WIEN2k-main/WIEN2k_14.2/nn nn.def   failed
n stop error n 


Another question When I am using case.indm file for calculating case.dmatup for 
CoO(struct file from example), I am getting error and
nothing is creted in the case.dmatup or -dn files

So I would like to request the experts to suggest me the steps so that I 
can fix this problem. Any reply will be greately appreciated,


Sincerely, 
Abhilash PatraResearch Scholar(Ph.D.)

School of Physical sciences
NISER,BBSR

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Re: [Wien] slater-exchange-calculation

[tran]

This is not VX_S, but VX_SLATER.
Be aware that calculations with the Slater potential
are very expensive.

FT

On Monday 2017-04-10 10:25, Subrata Jana wrote:


Date: Mon, 10 Apr 2017 10:25:35
From: Subrata Jana 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] slater-exchange-calculation

Dear wien2k users,I am doing calculation using slater potential. After 
initialization using PBE i snanged case.in0
accordingly

TOT  EX_NONE EC_NONE VX_S VC_NONE     
(XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)                      
NR2V      IFFT      (R2V)
  40  40  40    2.00  1    min IFFT-parameters, enhancement factor, iprint

But it shows error during SCF calculation. Please help me to get rid of this 
problem.

With Regards,
Subrata Jana
NISER, INDIA


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Re: [Wien] Fermi energy & SO calculation

[tran]

case.klist_band is suitable ONLY for band structure plotting.
Yes, tetra (DOS) will use :FER in case.scf2.
For Fermi surface, I understand from the UG that the Fermi energy used
is the one specified for spaghetti (i.e., case.scf).

On Wednesday 2017-03-29 17:03, Arena Konta wrote:


Date: Wed, 29 Mar 2017 17:03:04
From: Arena Konta 
Reply-To: A Mailing list for WIEN2k users 
To: wien 
Subject: [Wien] Fermi energy & SO calculation

Dear prof. Tran,

I appreciate your prompt response. I understand that the k-mesh for the band 
structure plot is not suitable for calculations of DOS.

Please, if I understand correctly:
If I increase the number of K-points, then for DOS we use Efermi from 
case.scf2? The same for Fermi surface calculation? And for Band Structure we 
always use :FER *scf -last value (from saved data)?

Thank you

Arena
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Re: [Wien] Fermi energy & SO calculation

[tran]

Hi,

"lapw1 -band" uses case.klist_band instead of case.klist.
case.klist_band contains the k-points along your chosen k-path in
the BZ, such that the electron density and Fermi energy generated
by lapw2 are nonsense.

FT

On Wednesday 2017-03-29 11:56, Arena Konta wrote:


Date: Wed, 29 Mar 2017 11:56:22
From: Arena Konta 
Reply-To: A Mailing list for WIEN2k users 
To: wien 
Subject: [Wien] Fermi energy & SO calculation

Dear All,
I have problem with determination of the right value of Fermi energy in my SO 
calculation. Which value should I use to plot bandstructure, DOS and Fermi 
surface? When Ef  from case.scf should be equal the one from case.scf2 ? What i 
we use mJB potential?

SCF: (100 000 k-points)

lapw0
lapw1
lapwso
lapw2 -c -so
lcore
mixer

in cycle 98ETEST: .00135000   CTEST: 0
ec cc and fc_conv 1 1 1


  stop


Then:

case.scf
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5200132045 (the last one)
case.scf2
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5200132045


Bandstructure (the same number of k-points)
lapw1 -band
lapwso
lapw2 -band -qtl -so -c
spaghetti -so

case.scf
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5200132045 (the last one)
case.scf2
:FER  : F E R M I - ENERGY   =   0.5268010276 (!!!)



DOS (the same number of k-points)
lapw1
lapwso
lapw2 -qtl -so -c

case.scf
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5200132045 (the last one)
case.scf2
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5200132045

Fermi surface
kgen -so (500 000 k-points)
lapw1
lapwso
lapw2 -so -fermi -c -so

case.scf
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5200132045 (the last one)
case.scf2
:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.5199105116

Thank you

Arena, Moscow

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Re: [Wien] Help about mBJ

[tran]

Hi,

What is the value of :GAP in case.scf of the two calculations?
What do you mean with "GGA+mBJ"?

On Wednesday 2017-03-29 12:43, hüsnü kara wrote:


Date: Wed, 29 Mar 2017 12:43:18
From: hüsnü kara 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] Help about mBJ


Dear Wien Users,

I study on magnetic quaternary-Heusler alloys. I did band structure 
calculations with GGA and GGA+mBJ approximations. I concluded that bandgaps 
with GGA+mBJ are smaller than ones with GGA. So could I tell that GGA+mBJ 
approximation is not appopriate for
quaternary-Heusler alloys?

Best Regards,

Hüsnü Kara


---

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Re: [Wien] exchange energy plot

[tran]

Hi,

If you replace NR2V by R2V in case.in0 (2nd line), then the xc potential
is written in case.r2v, which can be used by the plotting module lapw5.

FT

On Sunday 2017-03-19 07:35, Subrata Jana wrote:


Date: Sun, 19 Mar 2017 07:35:25
From: Subrata Jana 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] exchange energy plot

Hi,Is it possible to plot exchange potential for comparison? For example, the 
exchange potential of LSDA, EXX and TBMBJ as it is shown in the Figure-1 of paper 
"Band gap calculations with
Becke-Johnson exchange potential" by F. Tran, P. Blaha and K. Schwarz.

Regards,
Subrata Jana



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Re: [Wien] maximum value of Ueff in case.inorb

[tran]

all values from 0 to infinity can be used

On Sunday 2017-03-12 01:12, Wien2k User wrote:


Date: Sun, 12 Mar 2017 01:12:47
From: Wien2k User 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] maximum value of Ueff in case.inorb

Dear Wien2k users,


What is the maximum value of Ueff in case.inorb? Can we go beyond 0.52 Ry?



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Re: [Wien] optimizing alpha in the hybrid funcionals(YS-PBE0 and B3LYP)

[tran]

Hi,

The script that D. Koller was using to run the optic code at each
iteration to calculate the dielectric function epsilon has never been
added to the released versions of WIEN2k. As a simplified procedure,
you can first calculate epsilon with PBE to get alpha once for
all from the formula in the paper (alpha_opt = 0.147 + 0.634/epsilon)
and then use this alpha_opt in case.inhf for the YS-PBE0 calculation.
I would not use B3LYP, since the formula alpha_opt would need to be
refited.

FT

On Wednesday 2017-03-01 22:16, Mohammed Abujafar wrote:


Date: Wed, 1 Mar 2017 22:16:36
From: Mohammed Abujafar 
Reply-To: A Mailing list for WIEN2k users 
To: "wien@zeus.theochem.tuwien.ac.at" 
Subject: [Wien] optimizing alpha in the hybrid funcionals(YS-PBE0 and B3LYP)


Dear WIEN2k developers and users,
 I am trying to calculate the band gaps with hybrid functionals (B3LYP and Y
S-PBE0) implemented in WIEN2k.I have read the article of Koller, Blaha and T
ran which is published in J. Phys. Condens. Matter in 2013. I am concerning 
about getting the optimal value of alpha using WIEN2k. It is not obvious how
to do that in the userguide. Please,if possible, give me more detail steps 
for optimizing the value of alpha in the hybrid functional using WIEN2k. Any

kind of help will be grateful.
With best regards
M. Abu-Jafar

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Re: [Wien] state normalization problem violates correct spin expectation value :: modified w2w code

[tran]

I don't really understand where is the problem. Your values
are so close to 1! Is this accuracy not sufficient?

F. Tran

On Thursday 2017-02-23 15:06, Martin Gmitra wrote:


Date: Thu, 23 Feb 2017 15:06:17
From: Martin Gmitra 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] state normalization problem violates correct spin
   expectation value :: modified w2w code

Thank you very much for your advice!

I have changed the parameter LMAX2 to 12 (before was 5) in modules.F
which leads to improvement in three orders:

 = 0.2267
compared to the previous value of 0.90071859

More hints are very welcome.

Best regards,
Martin
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Re: [Wien] TBMBJ calculation for FeO

[tran]

http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13482.html
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13483.html

On Wednesday 2017-02-22 15:30, Subrata Jana wrote:


Date: Wed, 22 Feb 2017 15:30:25
From: Subrata Jana 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] TBMBJ calculation for FeO

Dear Professor,I wan to calculate band gap using TBMBJ functional. But 
unfortunately after running PBE the
case.scf2 shows band gap - and metallic. After that when i am running TBMBJ 
is has also same problem. How to
calculate FeO band gap using TBMBJ?

with regards,
Subrata Jana



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Re: [Wien] Band gap calculation of C diamond structure

[tran]

Hi,

the position of the atom is not 0 0 0, but 0.125 0.125 0.125

FT

On Monday 2017-02-13 09:18, Abhilash Patra wrote:


Date: Mon, 13 Feb 2017 09:18:37
From: Abhilash Patra 
Reply-To: A Mailing list for WIEN2k users 
To: Wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Band gap calculation of C diamond structure

Dear Wien2k users,
I am running WIEN2k_14.2 on my  Lenovo workstation with fedora 23. I want to
calculate the band gap of C, Si, and Ge with the diamond structure.
To generate my struct file I used: No. of Atoms-1, Space group- 227_Fd-3m
and a=b=c=3.567 and one carbon atom at (0,0,0). Then set RMT automatically
(reduce RMT--0%). Then it set RMT to 1.18. I initiate calculation with all
the default values and run SFC as there is no warning in the STDOUT.
But when I see the structure in the Xcrysden the figure is not looking like
diamond structure. And the band plot shows no gap 
 
: GAP: -9.   Ry = -.    eV  ( metallic )


I have already tried the structure : Atom=1, FCC, a=3.567, one atom at
(0,0,0) and other position at (0.25,0.25,0.25). This gives diamond-likee
structure but in the STDOUT file it gives some warning like

warning: !!! Struct file is not consistent with space group found.
Number and name of space group: 227 (F d -3 m) [origin choice 2]

and SCF gives error like
head: cannot open ‘WIEN2k.inm’ for reading: No such file or directory
head: cannot open ‘WIEN2k.inm’ for reading: No such file or directory
no WIEN2k.clmsum(_old) file found, which is necessary for lapw0 !


  stop error


Please suggest me about the struct file which will give the results for all 
like LDA, PBE and mGGAfunctionals 
Thanks

--
Abhilash PatraResearch Scholar(Ph.D.)
School of Physical science
NISER,BBSR

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Re: [Wien] UNPHYSICAL RMT of atom

[tran]

The experimental structure of anatase that I used is
a=3.785 Ang and c=9.51 Ang. This led to RMT=1.91 for Ti and 1.73 for O.
Your parameters seem too small, check them.

F. Tran

On Wednesday 2017-02-01 08:21, Rajneesh Chaurasiya wrote:


Date: Wed, 1 Feb 2017 08:21:16
From: Rajneesh Chaurasiya 
Reply-To: A Mailing list for WIEN2k users 
To: Wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] UNPHYSICAL RMT of atom

Dear Wien2k user,

I want to compute the electronic properties of TiO2 anatase phase so in this
order, i used the structural parameters
a=b=3.7A and c=9.7A
after doing the process of rmt reduction i found the rmt vales are
Ti=1.38
O=1.24
sum of NN distance is 2.63647 which is close to sum of rmt value.
i also searched in your mailing but same problem found by some other users
but i could not find the proper solution.

I have seen the .struct file in VESTA which is looking fine as per my
knowledge.

So please suggest me where i did wrong in calculation.

-
Thanks & RegardsRajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803

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Re: [Wien] Mixer surprise when using PBE0 hybrid on-site functional

[tran]

Hi,

How did you start the PBE0 calculation? Did you start it with the files
(clm,vorb,dmat) from the converged PBE+U calculation? If you still have
the files from your old PBE0 calculations, then you could use its files
to start the new one (this would be interesting to really know if
the old PBE0 state is still stable).

FT

On Friday 2017-01-20 21:03, Xavier Rocquefelte wrote:


Date: Fri, 20 Jan 2017 21:03:32
From: Xavier Rocquefelte 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] Mixer surprise when using PBE0 hybrid on-site functional

Dear Colleagues

I did recently a calculation which has been published long time ago using a 
old WIEN2k version (in 2008).


It corresponds to a spin-polarized calculation for the compound CuO. The 
symmetry is removed and the idea is to estimate the total energies for 
different magnetic orders to extract magnetic couplings from a mapping 
analysis. Such calculations were converging fastly without any trouble in 
2008.


Here I have started from the scratch with a case.cif file to generate the 
case.struct file and initializing the calculation in a standard manner.


Then I wanted to have the energy related to a ferromagnetic situation (not the 
more stable). I have 8 copper sites in the unit cell I am using.


When this calculation is done using PBE+U everything goes fine. However when 
PBE0 hybrid on-site functional is used we observed oscillations and the 
magnetic moment disappear, which is definitely not correct. It should be 
mentionned that the convergency is really bad. If we do a similar calculation 
on the cristallographic unit cell (2 copper sites only) the calculations 
converge both in PBE+U and PBE0.


The convergency problems only arises for low-symmetry and high number of 
magnetic elements. I didn't have such problems before and I wonder if we could 
still use old mixer scheme in such situations. Looking at the userguide, it 
seems that the mixer does not allow to do as before and PRATT mixer is too 
slow.


Did you encounter similar difficulties (which were not in older WIEN2k 
versions)?


Best Regards

Xavier

Here is the case.struct:

blebleble
P   LATTICE,NONEQUIV.ATOMS: 16 1_P1
MODE OF CALC=RELA unit=bohr
14.167163  6.46 11.993298 90.00 95.267000 90.00
ATOM  -1: X=0.8750 Y=0.7500 Z=0.8750
 MULT= 1  ISPLIT= 8
Cu NPT=  781  R0=0.5000 RMT=1.9700   Z: 29.0
LOCAL ROT MATRIX:1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM  -2: X=0.1250 Y=0.2500 Z=0.6250
 MULT= 1  ISPLIT= 8
Cu NPT=  781  R0=0.5000 RMT=1.9700   Z: 29.0
LOCAL ROT MATRIX:1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM  -3: X=0.1250 Y=0.2500 Z=0.1250
 MULT= 1  ISPLIT= 8
Cu NPT=  781  R0=0.5000 RMT=1.9700   Z: 29.0
LOCAL ROT MATRIX:1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM  -4: X=0.8750 Y=0.7500 Z=0.3750
 MULT= 1  ISPLIT= 8
Cu NPT=  781  R0=0.5000 RMT=1.9700   Z: 29.0
LOCAL ROT MATRIX:1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM  -5: X=0.6250 Y=0.2500 Z=0.6250
 MULT= 1  ISPLIT= 8
Cu NPT=  781  R0=0.5000 RMT=1.9700   Z: 29.0
LOCAL ROT MATRIX:1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM  -6: X=0.3750 Y=0.7500 Z=0.8750
 MULT= 1  ISPLIT= 8
Cu NPT=  781  R0=0.5000 RMT=1.9700   Z: 29.0
LOCAL ROT MATRIX:1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM  -7: X=0.3750 Y=0.7500 Z=0.3750
 MULT= 1  ISPLIT= 8
Cu NPT=  781  R0=0.5000 RMT=1.9700   Z: 29.0
LOCAL ROT MATRIX:1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM  -8: X=0.6250 Y=0.2500 Z=0.1250
 MULT= 1  ISPLIT= 8
Cu NPT=  781  R0=0.5000 RMT=1.9700   Z: 29.0
LOCAL ROT MATRIX:1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM  -9: X=0.8750 Y=0.4184 Z=0.6250
 MULT= 1  ISPLIT= 8
O  NPT=  781  R0=0.0001 RMT=1.6900   Z: 8.0
LOCAL ROT MATRIX:1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
ATOM -10: X

Re: [Wien] dftd3 in wien2k_14

[tran]

When you execute "x dftd3", what is written in the file zrs2.scfdftd3?


On Friday 2016-12-30 15:21, Guangqian Ding wrote:


Date: Fri, 30 Dec 2016 15:21:06
From: Guangqian Ding 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] dftd3 in wien2k_14


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

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

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

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

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


   stop error


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

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

Thus, I don't know what is the prolem with the dftd3 code, Is there anyone 
encounter the same question?


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Re: [Wien] Hybrid functionals and SO

[tran]

no yet unfortunately

On Sunday 2016-12-18 22:42, Luis Ogando wrote:


Date: Sun, 18 Dec 2016 22:42:31
From: Luis Ogando 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] Hybrid functionals and SO

Dear Wien2k community,
 
   Greetings !
   Just to check: it is not yet possible to use hybrid functionals with spin 
orbit coupling (Wien2k 16.1), is it ?
   All the best,
 Luis


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Re: [Wien] volume optimization

[tran]

Hi,

The volume is the one of the primitive cell, while the lattice
constant is for the conventional unit cell. For FCC, the conventional
cell is four times bigger than the primitive cell.

FT

On Wednesday 2016-12-14 13:25, Rajneesh Chaurasiya wrote:


Date: Wed, 14 Dec 2016 13:25:10
From: Rajneesh Chaurasiya 
Reply-To: A Mailing list for WIEN2k users 
To: Wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] volume optimization

Dear All,

My system is face centered cubic Fm-3m and .ps attached through this mail

thank you

On Tue, Dec 13, 2016 at 5:00 PM, Rajneesh Chaurasiya 
wrote:
 Dear all.
I have optimised the cubic structure by calculating the total energy
with varying the lattice parameter size (%). In the optimised file,
data has been plotted between the total energy and volume of cell. i
found that the optimized lattice parameter is 8.19 angstrom and
corresponding volume of cell is 928.34 (a.u3). now if i change the
lattice parameter from angstrom to atomic unit and calculate the
volume then i found 3702 (a.u3) approx. so i could not find how the
conversion taken place. So can any one suggest what types of
conversion are happened in the background.   

--
Thanks & RegardsRajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803




--
Thanks & RegardsRajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803

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Re: [Wien] Poisson and clmsum

[tran]

Hi,

In the past and very recently, we investigated the discontinuity
in the laplacian and ELF function in particular. It is difficult
to give a general conclusion since we considered only two
cases (Li and diamond), but what we observed is that
reasons to have a big discontinuity are:

1) For large spheres (e.g., larger than 2.5 Bohr for Li), the
energy parameters in case.in1 can be crucial. In this
respect, the way the the energy parameters are currently chosen in
WIEN2k seems to be much better than 10 years ago (at least for Li).

2) For small spheres (e.g., 1.2 Bohr for Li or diamond), the numerical
derivatives of the plane-wave expansion of rho in the interstitial
region is very inaccurate just at the border with the sphere (we know
why). An increase of the FFT factor in case.in0 or the use of .lcore
do not help at all (at least not for diamond, I did not try for Li).
So, the discontinuity in the laplacian/ELF in diamond/Li for small
spheres is not yet solved. We have some ideas but this would require
some time to implement/test them.

Concerning the use of .lcore, we have also observed that it creates
some wiggles in the interstitial region.

FT

On Wednesday 2016-11-23 08:45, Georg Eickerling wrote:


Date: Wed, 23 Nov 2016 08:45:30
From: Georg Eickerling 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] Poisson and clmsum

Dear Wien users,

now I have to join this thread, because this last piece of information sounds
interesting also to me.

I am doing topological analyses of electron densities/Laplacians via WIEN2k and 
the
discontinuities at the MT radii spoil basically any nabla² rho(r) map
one tries to make with WIEN2k. I have tried many things (large RKMAX, lmax, APW 
vs. LAPW)
but tiny steps at the MT boundary remain in rho(r) and therefore in all its 
derivatives.
The information about generating a ".lcore" file is new to me - what does this 
file actually do
if it exists and when should it be generated, already for the init or the scf 
step?

best regards

Georg Eickerling


On 11/22/2016 07:51 PM, Laurence Marks wrote:

N.B., there can also be a discontinuity in the charge (small) due to the
tails of the core states which can be eliminated by doing "touch .lcore".

On Mon, Nov 21, 2016 at 8:36 AM, Laurence Marks 
wrote:


APW+lo methods have a step in the gradient of the density at the RMT. To
avoid this use a lapw basis set: to reduce it increase RKMAX.

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
Co-Editor, Acta Cryst A


On Nov 21, 2016 07:39, "John Rundgren"  wrote:


Dear Peter Blaha and Gavin Abo,

Non-overlapping muffin-tin spheres are used by WIEN2k and my LEED program
eeasisss (Elastic Electron-Atom Scattering in Solids and Surface Slabs).
But RMT(setrmt_lapw) is not automatically the best choice for
RMT(eeasisss). LEED touching radii of atoms depend on exchange-correlation
interaction between crystal electron gas (the WIEN2k electrons) and an
incident LEED electron (energy 20-500 eV).

This is a N+1 electron scattering situation, where "N" signifies the
WIEN2k electrons and "1" an alien LEED electron.

W2k can be reconciled with LEED using an atomic sphere approximation
(ASA) extending into the Fourier expansion realm of W2k. A while ago you
(P.B. and G.A.) suggested an ASA routine, in which I now use Poisson
differentiation of vcoul_ASA in order to obtain clmsum_ASA. I consider the
case LM=(0,0), sufficient for current LEED.

The considered structure is a supercell = a surface slab 15 layers thick,
where layers 1-2 and 14-15 are C-O and O-C, respectively. Mirror symmetry
about layer 8. At the C-O layers vcoul_ASA(0,0) is continuous across the
RMT radius, but clmsum_ASA(0,0) versus radius shows a step of the order of
10%.

Is the step k-point dependent? It does not seem so. With 16 and 48
k-points the clmsum_ASA(0,0) steps are preserved within 6 digits.

I shall be glad to supply the code. When the described numerical error is
fixed, WIEN2k and eeasisss can be re-run self-consistently within the model
of non-overlapping muffin-tin atoms.

Regards,
John Rundgren

KTH









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--

PD Dr. Georg Eickerling
Universität Augsburg
Institut für Physik
Lehrstuhl für Chemische Physik und Materialwissenschaften
Universitätsstr. 1
86159 Augsburg

E-Mail: georg.eickerl...@physik.uni-augsburg.de
Phone:  +49-821-598-3362
FAX:+49-821-598-3227
WWW:http://www.physik.uni-augsburg.de/cpm/

Re: [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods

[tran]

As I already wrote previously, 0.06 and 0.1 eV are very close to
each other such that it makes absolutely no sense to try to improve
further the agreement. Also, as mentioned by L. Marks, you need to
figure out if your procedure of searching for the method giving the
correct band gap is meaningful overall.


On Wednesday 2016-11-23 13:07, Abderrahmane Reggad wrote:


Date: Wed, 23 Nov 2016 13:07:45
From: Abderrahmane Reggad 
Reply-To: A Mailing list for WIEN2k users 
To: "wien@zeus.theochem.tuwien.ac.at" 
Subject: Re: [Wien] How to get the experimental gap with mBj,
   PBE+U and EECE methods

Dear prof Tran
I am sorry for the error of the gap value .

The gap value that i want to reproduce is 0.1 ev .

Thank you for your intersting

--
Mr: A.Reggad  
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie



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Re: [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods

[tran]

I don't understand. In a previous email you mentioned an experimental
gap of 0.1 eV, and now you want to approach 1 eV. So, what is the
experimental value?

FT

On Wednesday 2016-11-23 12:40, Abderrahmane Reggad wrote:


Date: Wed, 23 Nov 2016 12:40:55
From: Abderrahmane Reggad 
Reply-To: A Mailing list for WIEN2k users 
To: "wien@zeus.theochem.tuwien.ac.at" 
Subject: Re: [Wien] How to get the experimental gap with mBj,
   PBE+U and EECE methods

To Prof Tran
Since the unmodified version of Beck-Johnson allows me to get 0.06 ev which 
corresponds to the value of C parameter equal to the unity (01). I think that 
to increase of
this value would improve the gap value to 1 ev.

The question is: Which value for C parameter shall I use to get this gap value?

Best regards

--
Mr: A.Reggad  
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie



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Re: [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods

[tran]

Hi,

0.06 eV from BJ is already very close to experiment and it does
not make sense to try to improve further the agreement.
Furthermore, the band gap is not the only quantity you should
consider for comparison with experiment.

FT

On Sunday 2016-11-20 22:34, Abderrahmane Reggad wrote:


Date: Sun, 20 Nov 2016 22:34:57
From: Abderrahmane Reggad 
Reply-To: A Mailing list for WIEN2k users 
To: "wien@zeus.theochem.tuwien.ac.at" 
Subject: [Wien] How to get the experimental gap with mBj,
   PBE+U and EECE methods

Dear Wien Users
I have a material with an experimental gap value of 0.1 ev and when using
different methods I found values far from this value as follows:

* mBJ method:

- The original BJ parametrization : Eg=0.06 ev ---> There is no parameter to
manipulate

- The modified BJ parametrization of P.Blaha and F.Tran: Eg= 1.3 ev --->
Which values for alpha and beta to get the experimental value?

- The others parametrizations give a similar value as for mBJ
parametrization.

* PBE+U (U=3 ev):
***

Eg=1.5 ev > We can't go under 3 ev for U to maintin the
antiferromagnetic state .

* EECE method:
**

The two values for alpha (0.25 and 0.1 ) give the same value of gap which
1.5 ev.

How to sove this problem?

NB: The PBE method gives no gap 

Best regards

--
Mr: A.Reggad  
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie



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Re: [Wien] Hartree-Fock and the Hubbard Model

[tran]

Hi,

DFT+U is a cheap but rather rough approximation of HF.
Beside this, there is also the difference that in DFT+U, the Coulomb
operator is attenuated in order to account for the screening due to
correlation. In HF, no correlation is included.
In hybrids, the screening is included by using only ~25% of HF exchange
(and there is also correlation coming from a LDA/GGA correlation term).

Hybrid, onsite-hybrid and DFT+U are more or less the same,
since all of them are one-electron methods and mix HF with LDA/GGA.
As Karel said, they are better than LDA/GGA, but can not reproduce
the experimental observations that are beyond the one-electron methods.
DMFT is better since it is a beyond one-electrons method.

Read that:
https://en.wikipedia.org/wiki/LDA+U

FT


On Wed, 16 Nov 2016, delamora wrote:


Dear Fabien Tran and Karel Vyborny,

Thanks for your comments.


What I want to know is if the Hartree Fock exchange is what the Hubbard U is
trying to model

What I know is that for strong intraatomic repulsion, 3d and 4f, the Hubbard
U gives good results, although the U is a parameter.

But for intermediate intraatomic repulsion, 4d, 5d, 5f then more expensive
methods are needed, such as DMFT

So, if this is the case that the Hartree Fock exchange is what the Hubbard U
is trying to model then the hybrid functionals would do a better job.

So, my question is; What are the Hubbard U and DMFT trying to model?


Cheers

  Pablo de la Mora___
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Re: [Wien] run_lapw -hf (complex case)

[tran]

yes

On Monday 2016-11-07 18:08, Luis Ogando wrote:


Date: Mon, 7 Nov 2016 18:08:33
From: Luis Ogando 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] run_lapw -hf (complex case)

Dear Prof. Tran,

   Thank you for your attention !  
   So, the sequence is the same for the complex and real cases with
non-spin-polarized systems. Am I right ?
   All the best,
    Luis


2016-11-07 14:50 GMT-02:00 :
 It is not necessary to include -c since the x script detects
 automatically if the calculation is complex.


 On Monday 2016-11-07 17:28, Luis Ogando wrote:

   Date: Mon, 7 Nov 2016 17:28:50
   From: Luis Ogando 
   Reply-To: A Mailing list for WIEN2k users
   
   To: A Mailing list for WIEN2k users
   
   Subject: [Wien] run_lapw -hf (complex case)

   Dear Wien2k community,

      On page 51 of the User Guide (Wien2k 14.2) one
   can read the following sequence of commands
   corresponding to " run_lapw -hf " for the
   non-spin-polarized and real case:

    x lapw0 -grr (semilocal exchange)
    x lapw0 (semilocal exchange-correlation)
    x lapw1 (semilocal orbitals)
    x lapw2 (semilocal bands)
    mv case.vectorhf case.vectorhf_old
    x hf (hybrid orbitals)
    cp case.klist_fbz case.klist, cp case.kgen_fbz
   case.kgen
    x lapw2 -hf (hybrid electron density and bands)
    cp case.klist_ibz case.klist, cp case.kgen_ibz
   case.kgen
    x lcore
    x mixer

      I would like to know the correspondent sequence
   for the non-spin-polarized but complex case. It
   would be the same sequence but including " -c
   " when appropriate ?
      Thank you,
       Luis

    


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Re: [Wien] run_lapw -hf (complex case)

[tran]

It is not necessary to include -c since the x script detects
automatically if the calculation is complex.


On Monday 2016-11-07 17:28, Luis Ogando wrote:


Date: Mon, 7 Nov 2016 17:28:50
From: Luis Ogando 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] run_lapw -hf (complex case)

Dear Wien2k community,

   On page 51 of the User Guide (Wien2k 14.2) one can read the following sequence of 
commands corresponding to " run_lapw -hf " for the
non-spin-polarized and real case:

 x lapw0 -grr (semilocal exchange)
 x lapw0 (semilocal exchange-correlation)
 x lapw1 (semilocal orbitals)
 x lapw2 (semilocal bands)
 mv case.vectorhf case.vectorhf_old
 x hf (hybrid orbitals)
 cp case.klist_fbz case.klist, cp case.kgen_fbz case.kgen
 x lapw2 -hf (hybrid electron density and bands)
 cp case.klist_ibz case.klist, cp case.kgen_ibz case.kgen
 x lcore
 x mixer

   I would like to know the correspondent sequence for the non-spin-polarized but 
complex case. It would be the same sequence but including " -c
" when appropriate ?
   Thank you,
    Luis

 

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Re: [Wien] fast direct vs indirect band gap check

[tran]

Hi,

No, these 2 k-points are indicated nowhere, but maybe we should do it.

F. Tran

On Monday 2016-10-31 10:04, pavel.ondra...@email.cz wrote:


Date: Mon, 31 Oct 2016 10:04:08
From: pavel.ondra...@email.cz
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] fast direct vs indirect band gap check

Dear Wien2k mailing list,

the case.scf2 file contains the GAP value, can I find somewhere in the scf*
or output* files also the two kpoints corresponding to this gap, eg.
positions of the bottom of the conduction band and top of the valence band?
I can of course plot the band structure or go over the eigenvalues in energy
files manually (or with some script), just wondering if this information is
already printed somewhere and can be obtained in an easy way.

Best regards
Pavel Ondračka

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Re: [Wien] how to do Spin orbital coupling with hubbard U

[tran]

Once you know (from eplot) at which geometry E is the lowest,
there is no other choice than to manually enter in case.struct
the lattice constants and angles of that geometry.


On Thursday 2016-10-27 20:07, Ranasinghe, Jayangani wrote:


Date: Thu, 27 Oct 2016 20:07:43
From: "Ranasinghe, Jayangani" 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] how to do Spin orbital coupling with hubbard U

Dear Dr. Tran

Thank you very much for clearing my doubt.

I have one more question about selecting the volume (structure) for the final 
calculation. In the volume optimization, normally, we get a different volume 
than the original volume for the minimum energy from E Vs V plot. Then, which 
structure file we should use for the rest of the calculation ( for U + SO)? Do 
we have structure data for minimum energy written in a file, if so what is that?

( For my case I get the minimum E in between -3 and 0 volume changes. I believe 
I need to use the structure corresponds to that volume for next steps.)

Thank you for your valuable advises.

Jaya

From: Wien  on behalf of 
t...@theochem.tuwien.ac.at 
Sent: Wednesday, October 26, 2016 2:14 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] how to do Spin orbital coupling with hubbard U

Hi,

There is nothing wrong in your procedure. It's more a question of
choosing the volume for the final calculation U+SOC. One may choose
to do no geometry optimization and just use the experimental geometry.
If no experimental geometry is available, then you need to calculate it,
preferably (but not necessarily ) with the same method used for the
final calculation of the electronic structure. Note that with WIEN2k
it is not possible to optimize the position of atoms with SOC since
the forces are wrong with SOC.

F. Tran


On Tuesday 2016-10-25 21:53, Ranasinghe, Jayangani wrote:


Date: Tue, 25 Oct 2016 21:53:07
From: "Ranasinghe, Jayangani" 
Reply-To: A Mailing list for WIEN2k users 
To: "wien@zeus.theochem.tuwien.ac.at" 
Subject: [Wien] how to do Spin orbital coupling with hubbard U

Dear WIEN2k users
For my system I need to add all  Hubbard U + spin polarization + Spin orbital 
coupling. I need to be sure whether I am doing it wright way. I m doing it as 
given below. Please correct me if I am doing it wrong

01. Initialize with spin polarization and then do volume optimization. With 
this I test for Rkmax  and k mesh convergence.
02. Next, the position optimization is done.
03 Then I run scf with hubbard U ( from interface U+dm+spin polarized 
selected). Do I need to do volume optimization and position optimization for 
this step too?
04 Finally I do scf run with ( SO coupling + U +dm + spin polarized).

Can some one let me know if I am doing correct or please let me know the 
correct way to do this.

I appreciate your answer very much
Thank you
Jaya


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Re: [Wien] how to do Spin orbital coupling with hubbard U

[tran]

Hi,

There is nothing wrong in your procedure. It's more a question of
choosing the volume for the final calculation U+SOC. One may choose
to do no geometry optimization and just use the experimental geometry.
If no experimental geometry is available, then you need to calculate it,
preferably (but not necessarily ) with the same method used for the
final calculation of the electronic structure. Note that with WIEN2k
it is not possible to optimize the position of atoms with SOC since
the forces are wrong with SOC.

F. Tran


On Tuesday 2016-10-25 21:53, Ranasinghe, Jayangani wrote:


Date: Tue, 25 Oct 2016 21:53:07
From: "Ranasinghe, Jayangani" 
Reply-To: A Mailing list for WIEN2k users 
To: "wien@zeus.theochem.tuwien.ac.at" 
Subject: [Wien] how to do Spin orbital coupling with hubbard U

Dear WIEN2k users
For my system I need to add all  Hubbard U + spin polarization + Spin orbital 
coupling. I need to be sure whether I am doing it wright way. I m doing it as 
given below. Please correct me if I am doing it wrong

01. Initialize with spin polarization and then do volume optimization. With 
this I test for Rkmax  and k mesh convergence.
02. Next, the position optimization is done.
03 Then I run scf with hubbard U ( from interface U+dm+spin polarized 
selected). Do I need to do volume optimization and position optimization for 
this step too?
04 Finally I do scf run with ( SO coupling + U +dm + spin polarized).

Can some one let me know if I am doing correct or please let me know the 
correct way to do this.

I appreciate your answer very much
Thank you
Jaya


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Re: [Wien] regarding hanging of job and mBJ

[tran]

You are using the most recent subroutine. With the older version, lapw0
could hang in rare cases. So, I don't understand why lapw0 is hanging
in your case.

On Tuesday 2016-10-25 14:42, Dr. K. C. Bhamu wrote:


Date: Tue, 25 Oct 2016 14:42:08
From: Dr. K. C. Bhamu 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] regarding hanging of job and mBJ

Please find enclosed brj.f file.

Sincerely

Dr. K. C. Bhamu
(UGC-Dr. D. S. Kothari Postdoc Fellow)
Department of Physics
Goa University, Goa-403 206
India
Mob. No.  +91-9975238952

On Tue, Oct 25, 2016 at 5:04 PM,  wrote:
 In this case I don't understand why lapw0 is hanging. Can you
 send the subroutine brj.f?

 On Tuesday 2016-10-25 12:18, Dr. K. C. Bhamu wrote:

   Date: Tue, 25 Oct 2016 12:18:41
   From: Dr. K. C. Bhamu 
   Reply-To: A Mailing list for WIEN2k users
   
   To: A Mailing list for WIEN2k users
   
   Subject: Re: [Wien] regarding hanging of job and mBJ


        Probably your are using an old version of
   WIEN2k with the old
        scheme
        to find the solution of the nonlinear equation
   in brj.f. You
        should get
        the new version brj.f which avoids such
   problems.


   No, I am using latest version of Wien2k with
   mkl+ifort.
   It is not for all case. It happens for few cases and
   it doesn't matter that
   which case I am running.

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Re: [Wien] regarding hanging of job and mBJ

[tran]

In this case I don't understand why lapw0 is hanging. Can you
send the subroutine brj.f?

On Tuesday 2016-10-25 12:18, Dr. K. C. Bhamu wrote:


Date: Tue, 25 Oct 2016 12:18:41
From: Dr. K. C. Bhamu 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] regarding hanging of job and mBJ


 Probably your are using an old version of WIEN2k with the old
 scheme
 to find the solution of the nonlinear equation in brj.f. You
 should get
 the new version brj.f which avoids such problems.


No, I am using latest version of Wien2k with mkl+ifort.
It is not for all case. It happens for few cases and it doesn't matter that
which case I am running.

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Re: [Wien] regarding hanging of job and mBJ

[tran]

 Yes it happens when lapw0 starts after couple of cycles.


Probably your are using an old version of WIEN2k with the old scheme
to find the solution of the nonlinear equation in brj.f. You should get
the new version brj.f which avoids such problems.


Should I re-run with a clean_lapw or just delete a job and then re-run scf 
without any
change?


It should not matter as long as your calculation continues and
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Re: [Wien] regarding hanging of job and mBJ

[tran]

Hi,

At which point is such a calculation hanging? When lapw0 is running?
Beside this, I don't think that there is a problem with a calculation if
finally you could converge it.

After force minimization with LDA or PBE, then do the mBJ calculation
without -fc. -fc is necessary if you do geometry optimization, which you
can not do with mBJ.

F. Tran

On Tuesday 2016-10-25 04:55, Dr. K. C. Bhamu wrote:


Date: Tue, 25 Oct 2016 04:55:23
From: Dr. K. C. Bhamu 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] regarding hanging of job and mBJ

Dear Wien2k users,

A. Sometime my jobs are hanged without completing a scf cycle after couple
of cycle.
So, I do two things: 1. clean_lapw and re-run the scf cycle and 2. without
do a clean_lapw I simply re-run the scf cycle.
In both cases I get conversed scf.

Is there any problem with such a calculation?

B. I know the better way to run mBJ is to either first complete a
convergence with PBE or LDA and then proceed for mBJ.
my question is: If I run PBE/LDA calculation with a force minimization (and
get minimum force withing required limit) then is it also needed to run mBJ
for force minimization or we can run simply for charge and energy
convergence? I can test it but limitations of resources not permit me to do
this test.


Sincerely
Bhamu




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Re: [Wien] Hartree-Fock and the Hubbard Model

[tran]

Hi,

all these methods are somehow based on the Hartree-Fock method,
which is (partially) free of self-interaction error.
The SIE with LDA/GGA is particularly large for localized d or f
electrons, such that LDA/GGA don't work well with these systems.

The onsite LDA+U and onsite hybrid are by far much cheaper than
the full hybrids.

This is a good paper to read:
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.79.035103

F. Tran

On Tuesday 2016-10-25 02:09, delamora wrote:


Date: Tue, 25 Oct 2016 02:09:24
From: delamora 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] Hartree-Fock and the Hubbard Model


Dear WIEN2k community,

From what I understand the Hubbard Model is to calculate the electronic
repulsion inside the orbitals, specially in the 3d and 4f.

Is it an approximation for the Hartree Fock exchange?

If this is the case then it can be better calculated exact-exchange
functionals (1, 2)

1) 4.5.7 Onsite-exact-exchange and hybrid functionals for correlated
electrons

2) 4.5.8 Unscreened and screened hybrid functionals

Cheers

  Pablo de la Mora


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Re: [Wien] Hybrid functional

[tran]

Hi,

The steps to use the hybrid functionals (on-site and full) are
explained in the user's guide.

On Thursday 2016-09-08 13:36, Bara abujafar wrote:


Date: Thu, 8 Sep 2016 13:36:28
From: Bara abujafar 
Reply-To: A Mailing list for WIEN2k users 
To: "wien@zeus.theochem.tuwien.ac.at" 
Subject: [Wien] Hybrid functional

Dear Wien2k developers and users,
Hi!
I want to do hybrid functional calculations but I couldn't make it. I have
searched in the mailing list for a procedure to follow it as the mBJ
procedure and I didn't succeeded yet. I would be thankful for any kind of
help in showing me how to run the hybrid functional program. Actually, I am
concerning in the energy band gap. I need to compare the energy band gap
using hybrid functional potential with mBJ potential. Thanks a lot in
advance.
With best regards
Mohammed Abujafar



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Re: [Wien] potential

[tran]

yes

On Thursday 2016-09-01 12:56, Yundi Quan wrote:


Date: Thu, 1 Sep 2016 12:56:49
From: Yundi Quan 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] potential

Does the procedure stay the same if I use modified Becke-John potential?

Yundi

On Wed, Aug 31, 2016 at 5:12 PM, Yundi Quan  wrote:
 Thanks.
Yundi

On Wed, Aug 31, 2016 at 11:27 AM, Peter Blaha
 wrote:
 As mentioned before, you should not use case.vsp/vns.

 But there is a more or less "standard" method:

 Instead use the R2V option in lapw0 and create
 case.vtotal.

 The potential in this format can be used in lapw5 (see UG)
 to create V on a grid in a single plane.

 You can also use   prepare_xsf_lapw   (see UG) to create a
 3D grid of the potential (in a format suitable for viewing
 in xcrysden, but I'm sure it can be converted easily to
 other formats).


 Am 31.08.2016 um 16:25 schrieb Yundi Quan:
 Is there a way to convert the potential in case.vns
 and case.vsp into a
 real space grid with Nx, Ny, Nz number of points
 along \vec{a}, \vec{b}
 and \vec{c} respectively? Thanks.


 Yundi


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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/staff/tc_group_e.php
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Re: [Wien] Dielectric function , HSE (YS-PBE0) and spin-orbit coupling

[tran]

Hi,

Unfortunately, it is not yet possible to combine the -hf and -so options
simultaneously, but probably this will be possible in the next WIEN2k
release. At the moment, the best is maybe to do what you suggest, but
you need to follow the steps below

1) run_lapw -hf ...
2) cp case.klist_fbz case.klist
3) cp case.kgen_fbz case.kgen
4) cp case.vectorhf case.vector
5) cp case.energyhf case.energy
6) initso_lapw (do NOT add any relativistic LO)
7) x lapwso (WITHOUT -p)
8) x lapw2 -fermi -so (WITHOUT -p)
9) cp $WIENROOT/SRC_templates/case.inop case.inop (same for injoint and inkram)
10) modify case.in/op/joint/kram according to your needs.
11) x optic -so (WITHOUT -p)
12) x joint
13) x kram

Before "run_lapw -hf ..." choose emax in case.in1(c) and
nband in case.inhf, which are large enough also for SO and optic,
but don't specify an excessively large nband in order to avoid
hybrid calculations that are too expensive. This is nband which will
determine the range of energy for plotting the optic spectra.

F. tran

On Monday 2016-08-22 20:00, Luis Ogando wrote:


Date: Mon, 22 Aug 2016 20:00:50
From: Luis Ogando 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] Dielectric function , HSE (YS-PBE0) and spin-orbit coupling

Dear Wien2k community,

   I would like to calculate the dielectric function of GaP in the wurtzite
symmetry but I only get a reasonable band structure using HSE (YS-PBE0).
   My problem is that spin-orbit coupling (SOC) has a significant
contribution to the electronic properties of this system and I was thinking
about some way to, at least, estimate the SOC effect on "epsilon".
   Considering that SOC is relevant but less important than HSE, my first
trial would be:
1) run a regular SCF cycle with -hf option ( run_lapw -hf ... )
2) after that, I would run " x lapwso " to get a rough idea of the SOC
effects
3) calculate the dielectric function as explained in the Wien user guide for
the SOC case, but including -hf with the appropriate executables.
   As I do not in deep know the programs, I am not sure if this would work
or give rise to a crash.
   Do you believe that this procedure would give me the approximate SOC
effects on the dielectric function ?
   Any other suggestion would be highly appreciated.
   Thanks in advance.
   All the best,
   Luis



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Re: [Wien] GGA-PBE and YS-PBE0

[tran]

Hi,

In general, mixing Hartree-Fock with a semilocal functional has
an effect on the volume. See Table III in
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.235118

Should you neglect this effect or not, depends on its importance
for the conclusions of your paper.

F. Tran

On Thursday 2016-07-14 13:27, Luis Ogando wrote:


Date: Thu, 14 Jul 2016 13:27:38
From: Luis Ogando 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] GGA-PBE and YS-PBE0

Dear Wien2k community,

   I would like to know if it is reasonable to use YS-PBE0 (HSE) hybrid 
functional in a structure optimized with GGA-PBE. In other words, I
would like to know if the expected effect of the hybrid functional on the 
Energy x Volume curve given by the correspondent semilocal functional
is a rigid shift in energy (roughly speaking).
   Thank you for your attention.
   All the best,
    Luis



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Re: [Wien] Volume of BP unit cell.

[tran]

The lattice constants are those of the conventional unit cell.
:VOL is the volume of the primitive unit cell.


On Monday 2016-06-27 11:17, Luciano Ortenzi wrote:


Date: Mon, 27 Jun 2016 11:17:47
From: Luciano Ortenzi 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Volume of BP unit cell.


Dear all,

Before calculating the bandstructure of black phosphorus at ambient pressure 
(space group 64_Cmca)

I run a scf cicle and check for the unit cell volume (grep :VOL *.scf).
It turns out that the volume of the unit cell is half of the value I expected.
Namely

:VOL  : UNIT CELL VOLUME = 501.04679

while the product of the lattice parameters (the system is orthorhombic)

is a*b*c=1002,09359 Bohr^3.

Here is the struct file.
Best!

Title
CXY LATTICE,NONEQUIV.ATOMS:  1 64_Cmca
MODE OF CALC=RELA unit=ang
6.264445 19.558673  8.178738 90.00 90.00 90.00
ATOM  -1: X=0. Y=0.1024 Z=0.0800
MULT= 4  ISPLIT= 8
-1: X=0. Y=0.8976 Z=0.9200
-1: X=0. Y=0.6024 Z=0.4200
-1: X=0. Y=0.3976 Z=0.5800
P  NPT=  781  R0=0.0001 RMT= 2.08Z: 15.0
LOCAL ROT MATRIX:0.000 0.000 1.000
   1.000 0.000 0.000
   0.000 1.000 0.000
 8  NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.
0-1 0 0.
0 0-1 0.
 1
-1 0 0 0.
0 1 0 0.
0 0 1 0.
 2
1 0 0 0.
0-1 0 0.
0 0-1 0.
 3
1 0 0 0.
0 1 0 0.
0 0 1 0.
 4
-1 0 0 0.
0-1 0 0.5000
0 0 1 0.5000
 5
-1 0 0 0.
0 1 0 0.5000
0 0-1 0.5000
 6
1 0 0 0.
0-1 0 0.5000
0 0 1 0.5000
 7
1 0 0 0.
0 1 0 0.5000
0 0-1 0.5000
 8



---
Luciano Ortenzi, PhD
ISC-CNR
c/o Department of Physics
University of Rome "La Sapienza"
P.le A. Moro 5, 00185 Rome (Italy)
Tel: +39-06-49913489
e-mail: luciano.orte...@isc.cnr.it
web page: http://www.isc.cnr.it/staff-members/luciano-ortenzi/
---

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Re: [Wien] DFTD3 h-BN testing

[tran]

Hi,

The intralayer lattice constant was kept fixed at about
a=2.503 Angstrom (it would not really make sense to fix the volume
for such a plot). The interlayer distance corresponds to half of the
lattice constant c. I attached the struct file of hBN that I used.

F. Tran

On Tuesday 2016-06-21 21:14, Tristan de Boer wrote:


Date: Tue, 21 Jun 2016 21:14:50
From: Tristan de Boer 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] DFTD3 h-BN testing

Hi,
I've installed DFTD3 and am attempting to make sure it's installed correctly, 
so I've been attempting to reproduce slide 20 of F. Tran's 2015 WIEN2k 
workshop. Are the cells in this slide held to a constant volume as the 
interlayer distance is changed, or is the unit cell volume changing as well? 
I've tried calculations with the PBE functional both ways, with and without 
DFTD3, I can't reproduce this figure.


If I hold the volume constant and change the interlayer spacing, I get 
something resembling the PBE+D3 line in total energy, with and without DFTD3 
(assuming :ENE = :ENE(no dispersion corrections) + :EDFTD3). If I simply 
change the interlayer spacing I get a monotonic decrease in total unit cell 
energy with increasing spacing without the minimum shown in the slide both 
with and without :EDFTD3. For both cases, :EDFTD3 is about -0.03 -- -0.04 Ry.


Alternatively, since :EDFTD3 matches the output in case.scfdftd3, should I 
simply ignore the issue and assume things are working well?

Regards,
Tristan
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hBN
H   LATTICE,NONEQUIV.ATOMS:  2 194 P63/mmc 
 RELA  
  4.729984  4.729984 13.00 90.00 90.00120.00   
ATOM  -1: X=0.3334 Y=0. Z=0.7500
  MULT= 2  ISPLIT= 4
  -1: X=0. Y=0.3334 Z=0.2500
B 1NPT=  781  R0=0.0001 RMT= 1.29Z:  5.0   
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0.3334 Y=0. Z=0.2500
  MULT= 2  ISPLIT= 4
  -2: X=0. Y=0.3334 Z=0.7500
N 1NPT=  781  R0=0.0001 RMT= 1.43Z:  7.0   
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  24  NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.
-1 1 0 0.0002
 0 0-1 0.
   1
-1 1 0 0.0002
-1 0 0 0.
 0 0 1 0.
   2
-1 0 0 0.
 0-1 0 0.
 0 0-1 0.
   3
-1 1 0 0.0002
 0 1 0 0.
 0 0 1 0.
   4
 0-1 0 0.
-1 0 0 0.
 0 0 1 0.
   5
 0 1 0 0.
-1 1 0 0.0002
 0 0-1 0.
   6
 0-1 0 0.
 1-1 0-0.0002
 0 0 1 0.
   7
 0 1 0 0.
 1 0 0-0.
 0 0-1 0.
   8
 1-1 0-0.0002
 0-1 0 0.
 0 0-1 0.
   9
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
  10
 1-1 0-0.0002
 1 0 0-0.
 0 0-1 0.
  11
 1 0 0 0.
 1-1 0-0.0002
 0 0 1 0.
  12
 0 1 0 0.
-1 1 0 0.0002
 0 0 1 0.5000
  13
 0-1 0 0.
 1-1 0-0.0002
 0 0-1 0.5000
  14
-1 1 0 0.0002
 0 1 0 0.
 0 0-1 0.5000
  15
-1 0 0 0.
-1 1 0 0.0002
 0 0 1 0.5000
  16
 0 1 0 0.
 1 0 0-0.
 0 0 1 0.5000
  17
 0-1 0 0.
-1 0 0 0.
 0 0-1 0.5000
  18
 1-1 0-0.0002
 0-1 0 0.
 0 0 1 0.5000
  19
 1 0 0 0.
 0 1 0 0.
 0 0-1 0.5000
  20
-1 1 0 0.0002
-1 0 0 0.
 0 0-1 0.5000
  21
-1 0 0 0.
 0-1 0 0.
 0 0 1 0.5000
  22
 1-1 0-0.0002
 1 0 0-0.
 0 0 1 0.5000
  23
 1 0 0 0.
 1-1 0-0.0002
 0 0-1 0.5000
  24
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Re: [Wien] DFTD3 stop error

[tran]

This is the problem:
the name of the directory (and poscar file) is BN-h which
contains "-", and dftd3 thinks that there is an option after this "-".
At the moment the solution is to rename your directory and
files (BN_h or BNh). I will see if there is a way to allow
directory name with "-".


On Wednesday 2016-06-15 00:04, Tristan de Boer wrote:


Date: Wed, 15 Jun 2016 00:04:57
From: Tristan de Boer 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] DFTD3 stop error

The output is the same as giving dftd3 no input:
[user@computerName BN-h]$ dftd3 BN-h.poscar -pbc -func pbe -zero
dftd3  [-options]
options:
-func 
-grad
-anal (pair analysis)
 file  with atom numbers
 is read for a fragement based
 analysis (one fragment per line,
 atom ranges (e.g. 1-14 17-20) are allowed)
-noprint
-pbc (periodic boundaries; reads VASP-format)
-abc (compute E(3))
-cnthr (neglect threshold in Bohr for CN, default=40)
-cutoff (neglect threshold in Bohr for E_disp,  default=95)
-old (DFT-D2)
-zero (DFT-D3 original zero-damping)
-bj   (DFT-D3 with Becke-Johnson finite-damping)
-tz (use special parameters for TZ-type calculations)
variable parameters can be read from /.dftd3par.local
 or
variable parameters read from ~/.dftd3par.
if -func is used, -zero or -bj or -old is required!"

I've checked that x struct2poscar runs OK, case.poscar exists, and when 
entering this command I also made sure bash autocompleted the BN-h.poscar 
filename, so dftd3 should be able to find the file.


On 2016-06-14 3:53 PM, t...@theochem.tuwien.ac.at wrote:

Not much for the moment. What is the output when

dftd3 case.poscar -pbc -func pbe -zero

is executed (without x) by replacing case.poscar by the one in your
directory?


On Tuesday 2016-06-14 23:27, Tristan de Boer wrote:


Date: Tue, 14 Jun 2016 23:27:14
From: Tristan de Boer 
Reply-To: A Mailing list for WIEN2k users

To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] DFTD3 stop error

Hi,
I get:
$ which dftd3
~/wien2k14us-tmod/wien14us/bin/dftd3
$ x dftd3
0.001u 0.000s 0:00.00 0.0%0+0k 0+8io 0pf+0w

The dftd3 is one for which I've uncommented the three .EDISP lines.
'.EDSIP' does exist, but is an empty file in my case folder.
I hope that helps.

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Re: [Wien] DFTD3 stop error

[tran]

Not much for the moment. What is the output when

dftd3 case.poscar -pbc -func pbe -zero

is executed (without x) by replacing case.poscar by the one in your
directory?


On Tuesday 2016-06-14 23:27, Tristan de Boer wrote:


Date: Tue, 14 Jun 2016 23:27:14
From: Tristan de Boer 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] DFTD3 stop error

Hi,
I get:
$ which dftd3
~/wien2k14us-tmod/wien14us/bin/dftd3
$ x dftd3
0.001u 0.000s 0:00.00 0.0%  0+0k 0+8io 0pf+0w

The dftd3 is one for which I've uncommented the three .EDISP lines. '.EDSIP' 
does exist, but is an empty file in my case folder.

I hope that helps.

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Re: [Wien] DFTD3 stop error

[tran]

Hi,

By executing these commands

which dftd3
x dftd3

in the directory of your calculation, what is the
output on the screen of the terminal?


On Tuesday 2016-06-14 20:37, Tristan de Boer wrote:


Date: Tue, 14 Jun 2016 20:37:01
From: Tristan de Boer 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] DFTD3 stop error

Hi F. Tran, Gavin Abo,
Thanks for the replies. I've tried both of your suggestions, with mixed 
results. Uncommenting the three lines in  three lines in dftd3.f and 
recompiling  changes the binary, but not the issue. Adding the below line to 
x_lapw allowed me to progress beyond lapw1 but didn't solve the issue.


With or without the extra line in x_lapw and the recompiled dftd3, the 
contents of my case.scfdftd3 are:

dftd3  [-options]
options:
-func 
-grad
-anal (pair analysis)
 file  with atom numbers
 is read for a fragement based
 analysis (one fragment per line,
 atom ranges (e.g. 1-14 17-20) are allowed)
-noprint
...
if -func is used, -zero or -bj or -old is required!"

This matches the output of simply executing 'dftd3' from the shell, so it 
appears that dftd3 is not being passed the parameters it needs (which I don't 
know how to address) and isn't running as expected. When running an scf cycle 
with the dftd3 option, lapw0, dftd3, lapw1, lapw2 and core all run but

mixer -dftd3 fails with:
forrtl: severe (24): end-of-file during read, unit 80, file 
/global/scratch/tld927/BN-h/.EDISP
since the .EDISP file isn't being created, presumably due to dftd3 not 
executing properly.

Any suggestions for how I could address this?
Regards,
Tristan
On 2016-05-20 2:22 AM, t...@theochem.tuwien.ac.at wrote:

Hi,

Thanks for the report.
Yes indeed the new version of DFTD3 (V3.1 Rev 1) does not create .EDISP
anymore. So, as suggested by Gavin, either uncomment these three lines
in dftd3.f (and recompile):

!  open(unit=1,file='.EDISP')
!  write(1,*) disp
!  close(1)

or, what will be done for the next WIEN2k release, add this line

grep "Edisp /kcal,au,eV:" $file.scfdftd3 | cut -c -43 | cut -c 31- > .EDISP

in x_lapw just before this part:

if (!(-e .EDISP)) then
   echo "Error in DFTD3: file .EDISP is not present" > dftd3.error
   exit(9)
else
   touch dftd3.error
endif

F. Tran


On Friday 2016-05-20 05:55, Gavin Abo wrote:


Date: Fri, 20 May 2016 05:55:14
From: Gavin Abo 
Reply-To: A Mailing list for WIEN2k users

To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] DFTD3 stop error

Does your file dftd3.error contain:

Error in DFTD3: file .EDISP is not present

I'm not familiar with the versions of dftd3.  My guess is that the
WIEN2k 14.2 x_lapw script was coded to work with an older version of
dftd3, where .EDISP was outputted by dftd3.

In the current one (V3.1 Rev 1) at

http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=getd3&lang=english


it looks like .EDISP is no longer outputted, because code is commented
out so that it does not write the .EDISP file as you can see in dftd3.f:

!  open(unit=1,file='.EDISP')
!  write(1,*) disp
!  close(1)

So a solution might be to remove the .EDISP code in x_lapw or
uncomment the above three lines in dftd3.f.  However, it is best to
confirm that with the developers of the dftd3 code.

On 5/19/2016 5:29 PM, Tristan de Boer wrote:

Hi,
I'm attempting to calculate the interlayer spacing of h-BN with and
without DFT-D3 corrections as a proof of concept (to reproduce the
example on page 20 of F. Tran's presentation at the 22nd WIEN2k
workshop). I'm using WIEN2k 14.2, and the most recent version of
DFTD3, both complied with ifort. If I run:
run_lapw -dftd3 -i 400 -ec 0.0001 -cc 0.001 -NI
I get in my dayfile:
start (Thu May 19 18:06:55 CDT 2016) with lapw0 (400/99 to go)

cycle 1 (Thu May 19 18:06:55 CDT 2016) (400/99 to go)

>   lapw0 (18:06:55) 1.605u 0.036s 0:01.65 98.7%0+0k 0+584io
0pf+0w
>   struct2poscar(18:06:57) 0.000u 0.002s 0:00.00 0.0% 0+0k
0+16io 0pf+0w
>   dftd3(18:06:57) 0.000u 0.002s 0:00.00 0.0%0+0k 0+8io 0pf+0w

>   stop error
No .error files are generated. STDOUT also says
LAPW0 END
>  stop error
Running without the -dftd3 option gives no problems, as does x lapw0,
x lapw1, x dftd3. I'm at a bit of a loss as to why this might be the
case. Does anyone have any suggestions or things I could test to get
to the bottom of this?
Regards,
Tristan

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Re: [Wien] GaP wurtzite

[tran]

Hi,

If mBJ+LDA/PBE means mBJ calculation at the LDA/PBE geometry, then you
could try mBJ at the PBEsol geometry.

But anyway, what do you mean by "good" or "not good"? What is the
disagreement between mBJ and experiment?

F. Tran

On Wednesday 2016-05-25 15:13, Luis Ogando wrote:


Date: Wed, 25 May 2016 15:13:40
From: Luis Ogando 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] GaP wurtzite

Dear Wien2k community,

   I have calculated the band structure of GaP in the wurtzite phase with PBE 
and LDA. After the cell optimization with the correspondent XC potential, I got 
a direct gap structure with underestimated gap value.
   The direct gap result is the expected one ( dx.doi.org/10.1021/nl304723c | 
Nano Lett. 2013, 13, 1559−1563 ) and, in order to improve the gap value, I 
calculated the band structure with mBJ (P-semiconductor).
    When I use mBJ + LDA I got a very good value for the gap, but it becomes 
indirect (CBM at M). When I use mBJ + PBE, the gap keeps direct, but its value 
is not that good.
   Well, I would appreciate if someone could give me any suggestion about how to get a 
good gap without changing its "character".
   All the best,
    Luis


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Re: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation

[tran]

yes

On Wednesday 2016-05-25 13:20, Yedu Kondalu wrote:


Date: Wed, 25 May 2016 13:20:03
From: Yedu Kondalu 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA)
   calculation

Dear sir,

  Thank you for your suggestions. Shall we proceed by ignoring this warning
for TB-mBJ calculation followed by BS, DOS and optical properties ?

Regards
N. Yedukondalu
ACRHEM, UOH, India


On Wed, May 25, 2016 at 11:20 AM, Yedu Kondalu  wrote:
 Dear Prof. P. Blaha and L. Marks,

   Thank you so much your quick replies.  We did not do any
optimization/minimization of positions of atoms for the investigate
compound. We performed on the scf followed by mBJ calculation.

The calculation steps are as follows.

1. We have considered the experimental data and generated the
structure file

2. Run the scf calculation using PBE-GGA functional (run_lapw -p)

3. grep :ENE *.scf  and output is as follows
:ENE  : ** TOTAL ENERGY IN Ry =  -238079.63530762
:ENE  : ** TOTAL ENERGY IN Ry =  -238079.59196930
:ENE  : ** TOTAL ENERGY IN Ry =  -238079.53399613
:ENE  : ** TOTAL ENERGY IN Ry =  -238079.49597756
:ENE  : ** TOTAL ENERGY IN Ry =  -238079.48895398
:ENE  : ** TOTAL ENERGY IN Ry =  -238079.47569936
:ENE  : ** TOTAL ENERGY IN Ry =  -238079.47476139
:ENE  : ** TOTAL ENERGY IN Ry =  -238079.47440358
:ENE  : ** TOTAL ENERGY IN Ry =  -238079.47403481
:ENE  : ** TOTAL ENERGY IN Ry =  -238079.47393279
:ENE  : ** TOTAL ENERGY IN Ry =  -238079.47382999
:ENE  : ** TOTAL ENERGY IN Ry =  -238079.47378943
:ENE  : ** TOTAL ENERGY IN Ry =  -238079.47377872

4. init_mbj_lapw -> run one iteration using run_lapw -p -NI -i 1

5. init_mbj_lapw -> chosen 0 for original mBJ parametrization

6. Edit the case.inm file by replacing MSR1 -> PRATT and mixing factor
0.2 -> 0.3

7. run_lapw -p -NI -i 100 and the output is as follows
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237914.78050225
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237914.29287377
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237913.99063087
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237913.77789778
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237913.64136096
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237913.53375209
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237913.47426784
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237913.41719973
---
---
warning started from the initial step of mbJ calculation and remains
till end of the calculation.

The corresponding warning printed in the scf file given as follows

grep -e :WARN *.scf

:WARN  FCORE for atom   1 not converged at RMT. Estimated inaccuracy: 
0.1330 mRy/bohr
:WARN  FCORE for atom   2 not converged at RMT. Estimated inaccuracy: 
0.1299 mRy/bohr
:WARN  FCORE for atom   3 not converged at RMT. Estimated inaccuracy: 
0.3154 mRy/bohr
:WARN  FCORE for atom   4 not converged at RMT. Estimated inaccuracy: 
0.2658 mRy/bohr
:WARN  FCORE for atom   5 not converged at RMT. Estimated inaccuracy: 
0.2669 mRy/bohr
:WARN  FCORE for atom   6 not converged at RMT. Estimated inaccuracy: 
0.3118 mRy/bohr
---
-

Also the experimental structure file is attached for your kind
reference. Please find the attachment.

Kindly help us in resolving the above issue.

Thanking you sir,

Regards
N. Yedukondalu,
ACRHEM, UOH, India

On Tue, May 24, 2016 at 5:12 PM, Yedu Kondalu 
wrote:
 Dear sir,

   Here are the warning in the SCF file while running TB-mBJ
calculation.

grep -e :WARN *.scf

:WARN  FCORE for atom   1 not converged at RMT. Estimated
inaccuracy:  0.1184 mRy/bohr
:WARN  FCORE for atom   2 not converged at RMT. Estimated
inaccuracy:  0.3456 mRy/bohr
:WARN  FCORE for atom   3 not converged at RMT. Estimated
inaccuracy:  0.2879 mRy/bohr
:WARN  FCORE for atom   4 not converged at RMT. Estimated
inaccuracy:  0.1170 mRy/bohr
:WARN  FCORE for atom   5 not converged at RMT. Estimated
inaccuracy:  0.2888 mRy/bohr
:WARN  FCORE for atom   6 not converged at RMT. Estimated
inaccuracy:  0.3401 mRy/bohr


grep :ENE *.scf

:ENE  : ** TOTAL ENERGY IN Ry =  -238077.92106926
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.88615877
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.83389420
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.80209222
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.79086646
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.77803982
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.77699976
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.77646892
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.77629528
:ENE 

Re: [Wien] A small query

[tran]

Optical properties are related to the band structure, so this is
ok with mBJ. What I meant is that mBJ should not be used
for properties calculated using the total energy.


On Wednesday 2016-05-25 13:05, Dr. K. C. Bhamu wrote:


Date: Wed, 25 May 2016 13:05:49
From: Dr. K. C. Bhamu 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] A small query

Thank you Dr Tran

Thank you for making the situation clear.
As you said " this is not important since only the band structure should
be considered after a mBJ calculation".
Does it mean that we should report optical and other properties using original 
potentials, i.e. lda/gga/pbe etc and not from mBJ.

In many papers including one of my, I got optical and other properties using 
mBJ potential.

Kind regards
Bhamu


On Wed, May 25, 2016 at 4:07 PM,  wrote:
 The forces are calculated using the potential, therefore
 the forces with mBJ are different, and since LDA and mBJ are very
 different potentials, then the values can be very different.
 Anyway, this is not important since only the band structure should
 be considered after a mBJ calculation. It's not necessary to use -fc
 with mBJ.

 On Tuesday 2016-05-24 15:30, Dr. K. C. Bhamu wrote:

   Date: Tue, 24 May 2016 15:30:13
   From: Dr. K. C. Bhamu 
   Reply-To: A Mailing list for WIEN2k users 

   To: A Mailing list for WIEN2k users 
   Subject: Re: [Wien] A small query

   Dear Dr. Tran

   I just compared my lda calculation (for a ternary oxide compound) 
with mBJ and I got some doubts.
   I did converse lda calculation with these parameters.
   min -j run_lapw -p -I -i 80 -fc 1.0 -ec 0.1 -cc 0.0005
   save_lapw -d lda
   then I run mBJ (0/1/2/3 options) for the follwing parameters:
   run_lapw -p -I -i 150 -fc 1.0 -ec 0.5 -cc 0.0005 -NI
   In case of lda the force on Oxygen atom was less than 2
   lda.scf::FOR003:   3.ATOM   1.207059   0.62   
0.00   1.207059 total forces
    while in case of mBJ(2) I got too much different:
   mbj2.scf::FOR003:   3.ATOM 100.228357   0.67   
0.00    -100.228357 total forces

   I checked for struct file and in both cases struct files were same.

   What is the reson for difference in forces?

   Kind regards

   
   Dr. K. C. Bhamu
   (UGC-Dr. D. S. Kothari Postdoc Fellow)
   Department of Physics
   Goa University, Goa-403 206
   India
   Mob. No.  +91-9975238952

   On Tue, May 24, 2016 at 5:48 PM,  wrote:
        It's ok since it does not matter at all for the mBJ calculation 
where
        the files lda.* are located.
        It's only important to use save_lapw after the LDA calculation
        to avoid to mix the LDA and mBJ results in the same scf file.


        On Tuesday 2016-05-24 14:04, Dr. K. C. Bhamu wrote:

              Date: Tue, 24 May 2016 14:04:28
              From: Dr. K. C. Bhamu 
              Reply-To: A Mailing list for WIEN2k users 

              To: A Mailing list for WIEN2k users 

              Subject: Re: [Wien] A small query

              Dear Dr. Tran
              In addition to this query, my mail is just for your 
confirmation whether I
              did correct or not.
              I optimized atomic positions using lda. Then did "save_lapw -d 
lda"
              and run mbj as suggested in UG.
              I did not keep lda.scf for mBJ calculation and ran with 
"run_lapw -p"

              Does it correct or should I keep lda.scf in pwd for mBJ?

              Kind regards
              Bhamu


              On Tue, May 24, 2016 at 5:27 PM, 
 wrote:
                   This warning concerns the forces which are used for 
the
                   optimization of
                   the position of atoms. So, I guess that you are 
optimizing the
                   position
                   of atoms, which should not be (and can not be) done 
with mBJ
                   since mBJ
                   is only a potential (no associated energy) that 
should be used
                   only for
                   band structure. Run a mBJ calculation only at a 
fixed geometry
                   (GGA or experimental, etc.).

                   F. Tran

                   On Tuesday 2016-05-24 13:42, Yedu Kondalu wrote:

                         Date: Tue, 24 May 2016 13:42:57
                         From: Yedu Kondalu 
               

Re: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation

[tran]

As said previously by Mr. Marx, just ignore the warnings, since
the influence the band structure should be tiny.

On Wednesday 2016-05-25 07:50, Yedu Kondalu wrote:


Date: Wed, 25 May 2016 07:50:33
From: Yedu Kondalu 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA)
   calculation

Dear Prof. P. Blaha and L. Marks,

   Thank you so much your quick replies.  We did not do any 
optimization/minimization of positions of atoms for the investigate compound. 
We performed on the scf followed by mBJ calculation.

The calculation steps are as follows.

1. We have considered the experimental data and generated the structure file

2. Run the scf calculation using PBE-GGA functional (run_lapw -p)

3. grep :ENE *.scf  and output is as follows
:ENE  : ** TOTAL ENERGY IN Ry =  -238079.63530762
:ENE  : ** TOTAL ENERGY IN Ry =  -238079.59196930
:ENE  : ** TOTAL ENERGY IN Ry =  -238079.53399613
:ENE  : ** TOTAL ENERGY IN Ry =  -238079.49597756
:ENE  : ** TOTAL ENERGY IN Ry =  -238079.48895398
:ENE  : ** TOTAL ENERGY IN Ry =  -238079.47569936
:ENE  : ** TOTAL ENERGY IN Ry =  -238079.47476139
:ENE  : ** TOTAL ENERGY IN Ry =  -238079.47440358
:ENE  : ** TOTAL ENERGY IN Ry =  -238079.47403481
:ENE  : ** TOTAL ENERGY IN Ry =  -238079.47393279
:ENE  : ** TOTAL ENERGY IN Ry =  -238079.47382999
:ENE  : ** TOTAL ENERGY IN Ry =  -238079.47378943
:ENE  : ** TOTAL ENERGY IN Ry =  -238079.47377872

4. init_mbj_lapw -> run one iteration using run_lapw -p -NI -i 1

5. init_mbj_lapw -> chosen 0 for original mBJ parametrization

6. Edit the case.inm file by replacing MSR1 -> PRATT and mixing factor 0.2 -> 
0.3

7. run_lapw -p -NI -i 100 and the output is as follows
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237914.78050225
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237914.29287377
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237913.99063087
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237913.77789778
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237913.64136096
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237913.53375209
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237913.47426784
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237913.41719973
--
warning started from the initial step of mbJ calculation and remains till end 
of the calculation.

The corresponding warning printed in the scf file given as follows

grep -e :WARN *.scf

:WARN  FCORE for atom   1 not converged at RMT. Estimated inaccuracy:  0.1330 
mRy/bohr
:WARN  FCORE for atom   2 not converged at RMT. Estimated inaccuracy:  0.1299 
mRy/bohr
:WARN  FCORE for atom   3 not converged at RMT. Estimated inaccuracy:  0.3154 
mRy/bohr
:WARN  FCORE for atom   4 not converged at RMT. Estimated inaccuracy:  0.2658 
mRy/bohr
:WARN  FCORE for atom   5 not converged at RMT. Estimated inaccuracy:  0.2669 
mRy/bohr
:WARN  FCORE for atom   6 not converged at RMT. Estimated inaccuracy:  0.3118 
mRy/bohr


Also the experimental structure file is attached for your kind reference. 
Please find the attachment.

Kindly help us in resolving the above issue.

Thanking you sir,

Regards
N. Yedukondalu,
ACRHEM, UOH, India

On Tue, May 24, 2016 at 5:12 PM, Yedu Kondalu  wrote:
 Dear sir,

   Here are the warning in the SCF file while running TB-mBJ calculation.

grep -e :WARN *.scf

:WARN  FCORE for atom   1 not converged at RMT. Estimated inaccuracy:  0.1184 
mRy/bohr
:WARN  FCORE for atom   2 not converged at RMT. Estimated inaccuracy:  0.3456 
mRy/bohr
:WARN  FCORE for atom   3 not converged at RMT. Estimated inaccuracy:  0.2879 
mRy/bohr
:WARN  FCORE for atom   4 not converged at RMT. Estimated inaccuracy:  0.1170 
mRy/bohr
:WARN  FCORE for atom   5 not converged at RMT. Estimated inaccuracy:  0.2888 
mRy/bohr
:WARN  FCORE for atom   6 not converged at RMT. Estimated inaccuracy:  0.3401 
mRy/bohr


grep :ENE *.scf

:ENE  : ** TOTAL ENERGY IN Ry =  -238077.92106926
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.88615877
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.83389420
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.80209222
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.79086646
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.77803982
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.77699976
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.77646892
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.77629528
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.77610768
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.77607630
:ENE  : *

Re: [Wien] A small query

[tran]

The forces are calculated using the potential, therefore
the forces with mBJ are different, and since LDA and mBJ are very
different potentials, then the values can be very different.
Anyway, this is not important since only the band structure should
be considered after a mBJ calculation. It's not necessary to use -fc
with mBJ.

On Tuesday 2016-05-24 15:30, Dr. K. C. Bhamu wrote:


Date: Tue, 24 May 2016 15:30:13
From: Dr. K. C. Bhamu 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] A small query

Dear Dr. Tran

I just compared my lda calculation (for a ternary oxide compound) with mBJ and 
I got some doubts.
I did converse lda calculation with these parameters.
min -j run_lapw -p -I -i 80 -fc 1.0 -ec 0.1 -cc 0.0005
save_lapw -d lda
then I run mBJ (0/1/2/3 options) for the follwing parameters:
run_lapw -p -I -i 150 -fc 1.0 -ec 0.5 -cc 0.0005 -NI
In case of lda the force on Oxygen atom was less than 2
lda.scf::FOR003:   3.ATOM   1.207059   0.62   0.00   
1.207059 total forces
 while in case of mBJ(2) I got too much different:
mbj2.scf::FOR003:   3.ATOM 100.228357   0.67   0.00    
-100.228357 total forces

I checked for struct file and in both cases struct files were same.

What is the reson for difference in forces?

Kind regards


Dr. K. C. Bhamu
(UGC-Dr. D. S. Kothari Postdoc Fellow)
Department of Physics
Goa University, Goa-403 206
India
Mob. No.  +91-9975238952

On Tue, May 24, 2016 at 5:48 PM,  wrote:
 It's ok since it does not matter at all for the mBJ calculation where
 the files lda.* are located.
 It's only important to use save_lapw after the LDA calculation
 to avoid to mix the LDA and mBJ results in the same scf file.


 On Tuesday 2016-05-24 14:04, Dr. K. C. Bhamu wrote:

   Date: Tue, 24 May 2016 14:04:28
   From: Dr. K. C. Bhamu 
   Reply-To: A Mailing list for WIEN2k users 

   To: A Mailing list for WIEN2k users 
   Subject: Re: [Wien] A small query

   Dear Dr. Tran
   In addition to this query, my mail is just for your confirmation 
whether I
   did correct or not.
   I optimized atomic positions using lda. Then did "save_lapw -d lda"
   and run mbj as suggested in UG.
   I did not keep lda.scf for mBJ calculation and ran with "run_lapw -p"

   Does it correct or should I keep lda.scf in pwd for mBJ?

   Kind regards
   Bhamu


   On Tue, May 24, 2016 at 5:27 PM,  wrote:
        This warning concerns the forces which are used for the
        optimization of
        the position of atoms. So, I guess that you are optimizing the
        position
        of atoms, which should not be (and can not be) done with mBJ
        since mBJ
        is only a potential (no associated energy) that should be used
        only for
        band structure. Run a mBJ calculation only at a fixed geometry
        (GGA or experimental, etc.).

        F. Tran

        On Tuesday 2016-05-24 13:42, Yedu Kondalu wrote:

              Date: Tue, 24 May 2016 13:42:57
              From: Yedu Kondalu 
              Reply-To: A Mailing list for WIEN2k users
              
              To: wien@zeus.theochem.tuwien.ac.at
              Subject: Re: [Wien] Warnings in TB-mBJ calculation
              but not in (LDA/GGA)
                 calculation

              Dear sir,

                 Here are the warning in the SCF file while
              running TB-mBJ calculation.

              grep -e :WARN *.scf

              :WARN  FCORE for atom   1 not converged at RMT.
              Estimated inaccuracy:  0.1184 mRy/bohr
              :WARN  FCORE for atom   2 not converged at RMT.
              Estimated inaccuracy:  0.3456 mRy/bohr
              :WARN  FCORE for atom   3 not converged at RMT.
              Estimated inaccuracy:  0.2879 mRy/bohr
              :WARN  FCORE for atom   4 not converged at RMT.
              Estimated inaccuracy:  0.1170 mRy/bohr
              :WARN  FCORE for atom   5 not converged at RMT.
              Estimated inaccuracy:  0.2888 mRy/bohr
              :WARN  FCORE for atom   6 not converged at RMT.
              Estimated inaccuracy:  0.3401 mRy/bohr


              grep :ENE *.scf

              :ENE  : ** TOTAL ENERGY IN Ry = 
              -238077.92106926
              :ENE  : ** TOTAL ENERGY IN Ry = 
              -238077.88615877
              :ENE  : ** TOTAL ENERGY IN Ry = 
   

Re: [Wien] A small query

[tran]

It's ok since it does not matter at all for the mBJ calculation where
the files lda.* are located.
It's only important to use save_lapw after the LDA calculation
to avoid to mix the LDA and mBJ results in the same scf file.


On Tuesday 2016-05-24 14:04, Dr. K. C. Bhamu wrote:


Date: Tue, 24 May 2016 14:04:28
From: Dr. K. C. Bhamu 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] A small query

Dear Dr. Tran
In addition to this query, my mail is just for your confirmation whether I
did correct or not.
I optimized atomic positions using lda. Then did "save_lapw -d lda"
and run mbj as suggested in UG.
I did not keep lda.scf for mBJ calculation and ran with "run_lapw -p"

Does it correct or should I keep lda.scf in pwd for mBJ?

Kind regards
Bhamu


On Tue, May 24, 2016 at 5:27 PM,  wrote:
 This warning concerns the forces which are used for the
 optimization of
 the position of atoms. So, I guess that you are optimizing the
 position
 of atoms, which should not be (and can not be) done with mBJ
 since mBJ
 is only a potential (no associated energy) that should be used
 only for
 band structure. Run a mBJ calculation only at a fixed geometry
 (GGA or experimental, etc.).

 F. Tran

 On Tuesday 2016-05-24 13:42, Yedu Kondalu wrote:

   Date: Tue, 24 May 2016 13:42:57
   From: Yedu Kondalu 
   Reply-To: A Mailing list for WIEN2k users
   
   To: wien@zeus.theochem.tuwien.ac.at
   Subject: Re: [Wien] Warnings in TB-mBJ calculation
   but not in (LDA/GGA)
      calculation

   Dear sir,

      Here are the warning in the SCF file while
   running TB-mBJ calculation.

   grep -e :WARN *.scf

   :WARN  FCORE for atom   1 not converged at RMT.
   Estimated inaccuracy:  0.1184 mRy/bohr
   :WARN  FCORE for atom   2 not converged at RMT.
   Estimated inaccuracy:  0.3456 mRy/bohr
   :WARN  FCORE for atom   3 not converged at RMT.
   Estimated inaccuracy:  0.2879 mRy/bohr
   :WARN  FCORE for atom   4 not converged at RMT.
   Estimated inaccuracy:  0.1170 mRy/bohr
   :WARN  FCORE for atom   5 not converged at RMT.
   Estimated inaccuracy:  0.2888 mRy/bohr
   :WARN  FCORE for atom   6 not converged at RMT.
   Estimated inaccuracy:  0.3401 mRy/bohr


   grep :ENE *.scf

   :ENE  : ** TOTAL ENERGY IN Ry = 
   -238077.92106926
   :ENE  : ** TOTAL ENERGY IN Ry = 
   -238077.88615877
   :ENE  : ** TOTAL ENERGY IN Ry = 
   -238077.83389420
   :ENE  : ** TOTAL ENERGY IN Ry = 
   -238077.80209222
   :ENE  : ** TOTAL ENERGY IN Ry = 
   -238077.79086646
   :ENE  : ** TOTAL ENERGY IN Ry = 
   -238077.77803982
   :ENE  : ** TOTAL ENERGY IN Ry = 
   -238077.77699976
   :ENE  : ** TOTAL ENERGY IN Ry = 
   -238077.77646892
   :ENE  : ** TOTAL ENERGY IN Ry = 
   -238077.77629528
   :ENE  : ** TOTAL ENERGY IN Ry = 
   -238077.77610768
   :ENE  : ** TOTAL ENERGY IN Ry = 
   -238077.77607630
   :ENE  : ** TOTAL ENERGY IN Ry = 
   -238077.77603251
   :ENE  : ** TOTAL ENERGY IN Ry = 
   -238077.77601900
   :ENE  : *WARNING** TOTAL ENERGY IN Ry = 
   -237913.10481970
   :ENE  : *WARNING** TOTAL ENERGY IN Ry = 
   -237912.58423592
   :ENE  : *WARNING** TOTAL ENERGY IN Ry = 
   -237912.26250577
   :ENE  : *WARNING** TOTAL ENERGY IN Ry = 
   -237912.04291171
   :ENE  : *WARNING** TOTAL ENERGY IN Ry = 
   -237911.89361189
   :ENE  : *WARNING** TOTAL ENERGY IN Ry = 
   -237911.78337650
   :ENE  : *WARNING** TOTAL ENERGY IN Ry = 
   -237911.70786686
   :ENE  : *WARNING** TOTAL ENERGY IN Ry = 
   -237911.64791205
   :ENE  : *WARNING** TOTAL ENERGY IN Ry = 
   -237911.60856615
   :ENE  : *WARNING** TOTAL ENERGY IN Ry = 
   -237911.57382848
   :ENE  : *WARNING** TOTAL ENERGY IN Ry = 
   -237911.55377846
   :ENE  : *WARNING** TOTAL ENERGY IN Ry = 
   -237911.53263201
   :ENE  : *WARNING** TOTAL ENERGY IN Ry = 
   -237911.52423892
   :ENE  : *WARNING** TOTAL ENERGY IN Ry =   

Re: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation

[tran]

This warning concerns the forces which are used for the optimization of
the position of atoms. So, I guess that you are optimizing the position
of atoms, which should not be (and can not be) done with mBJ since mBJ
is only a potential (no associated energy) that should be used only for
band structure. Run a mBJ calculation only at a fixed geometry
(GGA or experimental, etc.).

F. Tran

On Tuesday 2016-05-24 13:42, Yedu Kondalu wrote:


Date: Tue, 24 May 2016 13:42:57
From: Yedu Kondalu 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA)
   calculation

Dear sir,

   Here are the warning in the SCF file while running TB-mBJ calculation.

grep -e :WARN *.scf

:WARN  FCORE for atom   1 not converged at RMT. Estimated inaccuracy:  0.1184 
mRy/bohr
:WARN  FCORE for atom   2 not converged at RMT. Estimated inaccuracy:  0.3456 
mRy/bohr
:WARN  FCORE for atom   3 not converged at RMT. Estimated inaccuracy:  0.2879 
mRy/bohr
:WARN  FCORE for atom   4 not converged at RMT. Estimated inaccuracy:  0.1170 
mRy/bohr
:WARN  FCORE for atom   5 not converged at RMT. Estimated inaccuracy:  0.2888 
mRy/bohr
:WARN  FCORE for atom   6 not converged at RMT. Estimated inaccuracy:  0.3401 
mRy/bohr


grep :ENE *.scf

:ENE  : ** TOTAL ENERGY IN Ry =  -238077.92106926
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.88615877
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.83389420
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.80209222
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.79086646
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.77803982
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.77699976
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.77646892
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.77629528
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.77610768
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.77607630
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.77603251
:ENE  : ** TOTAL ENERGY IN Ry =  -238077.77601900
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237913.10481970
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237912.58423592
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237912.26250577
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237912.04291171
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237911.89361189
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237911.78337650
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237911.70786686
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237911.64791205
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237911.60856615
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237911.57382848
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237911.55377846
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237911.53263201
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237911.52423892
:ENE  : *WARNING** TOTAL ENERGY IN Ry =  -237911.51178371
..
..


Best regards
N. Yedukondalu
ACRHEM, University of Hyderabad.
Hyderabad, India.






  


On Tue, May 24, 2016 at 3:48 PM, Yedu Kondalu  wrote:
 Dear Prof. P. Blaha and wien2k users,

   We are doing electronic structure calculations for MX2 type compound. As a 
first step we performed the scf calculation and it is completed
successfully without any warning in the total energy. As a next step, we did 
TB-mBJ calculation to get reliable band gap. However, we end up
with warnings in scf file for the total energies till end of the calculations.

  We also attempted to solve this problem by following some suggestions 
from you previously for HfO2 system
(http://wien.zeus.theochem.tuwien.ac.narkive.com/dXWnRjph/fcore-not-converged-at-rmt-warnings)
 but still warning remains the same. So, we
kindly request you to suggest us a way to solve this problem.

We also attached the structure file for your kind reference. Please find the 
attachment.

Thanking you sir,

Best regards
N. Yedukondalu
ACRHEM, University of Hyderabad.
Hyderabad, India.

   
  

   




--
 Regards
Neelam Yedukondalu, Research scholar
    C/O Dr. G. S. Vaitheeswaran
ACRHEM, University of Hyderabad
  Hyderabad - 500046, A.P, India.
    Mobile No : 9490782129 


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Re: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation

[tran]

For which reason is there a warning? What is the message next to :WAR
in case.scf?

On Tuesday 2016-05-24 12:18, Yedu Kondalu wrote:


Date: Tue, 24 May 2016 12:18:34
From: Yedu Kondalu 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation

Dear Prof. P. Blaha and wien2k users,

   We are doing electronic structure calculations for MX2 type compound. As a 
first step we performed the scf calculation and
it is completed successfully without any warning in the total energy. As a next 
step, we did TB-mBJ calculation to get
reliable band gap. However, we end up with warnings in scf file for the total 
energies till end of the calculations.

  We also attempted to solve this problem by following some suggestions 
from you previously for HfO2 system
(http://wien.zeus.theochem.tuwien.ac.narkive.com/dXWnRjph/fcore-not-converged-at-rmt-warnings)
 but still warning remains the
same. So, we kindly request you to suggest us a way to solve this problem.

We also attached the structure file for your kind reference. Please find the 
attachment.

Thanking you sir,

Best regards
N. Yedukondalu
ACRHEM, University of Hyderabad.
Hyderabad, India.

   
  

   

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Re: [Wien] DFTD3 stop error

[tran]

Hi,

Thanks for the report.
Yes indeed the new version of DFTD3 (V3.1 Rev 1) does not create .EDISP
anymore. So, as suggested by Gavin, either uncomment these three lines
in dftd3.f (and recompile):

!  open(unit=1,file='.EDISP')
!  write(1,*) disp
!  close(1)

or, what will be done for the next WIEN2k release, add this line

grep "Edisp /kcal,au,eV:" $file.scfdftd3 | cut -c -43 | cut -c 31- > .EDISP

in x_lapw just before this part:

if (!(-e .EDISP)) then
   echo "Error in DFTD3: file .EDISP is not present" > dftd3.error
   exit(9)
else
   touch dftd3.error
endif

F. Tran


On Friday 2016-05-20 05:55, Gavin Abo wrote:


Date: Fri, 20 May 2016 05:55:14
From: Gavin Abo 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] DFTD3 stop error

Does your file dftd3.error contain:

Error in DFTD3: file .EDISP is not present

I'm not familiar with the versions of dftd3.  My guess is that the WIEN2k 14.2 
x_lapw script was coded to work with an older version of dftd3, where .EDISP 
was outputted by dftd3.


In the current one (V3.1 Rev 1) at

http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=getd3&lang=english

it looks like .EDISP is no longer outputted, because code is commented out so 
that it does not write the .EDISP file as you can see in dftd3.f:


!  open(unit=1,file='.EDISP')
!  write(1,*) disp
!  close(1)

So a solution might be to remove the .EDISP code in x_lapw or uncomment the 
above three lines in dftd3.f.  However, it is best to confirm that with the 
developers of the dftd3 code.


On 5/19/2016 5:29 PM, Tristan de Boer wrote:

Hi,
I'm attempting to calculate the interlayer spacing of h-BN with and without 
DFT-D3 corrections as a proof of concept (to reproduce the example on page 
20 of F. Tran's presentation at the 22nd WIEN2k workshop). I'm using WIEN2k 
14.2, and the most recent version of DFTD3, both complied with ifort. If I 
run:

run_lapw -dftd3 -i 400 -ec 0.0001 -cc 0.001 -NI
I get in my dayfile:
start (Thu May 19 18:06:55 CDT 2016) with lapw0 (400/99 to go)

cycle 1 (Thu May 19 18:06:55 CDT 2016) (400/99 to go)

>   lapw0 (18:06:55) 1.605u 0.036s 0:01.65 98.7%0+0k 0+584io 0pf+0w
>   struct2poscar(18:06:57) 0.000u 0.002s 0:00.00 0.0% 0+0k 0+16io 
0pf+0w

>   dftd3(18:06:57) 0.000u 0.002s 0:00.00 0.0%0+0k 0+8io 0pf+0w

>   stop error
No .error files are generated. STDOUT also says
LAPW0 END
>  stop error
Running without the -dftd3 option gives no problems, as does x lapw0, x 
lapw1, x dftd3. I'm at a bit of a loss as to why this might be the case. 
Does anyone have any suggestions or things I could test to get to the bottom 
of this?

Regards,
Tristan

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Re: [Wien] Integral of DOS

[tran]

Whatever is the value of EMIN chosen in case.int, the core states
are not included in the DOS, because the DOS in WIEN2k is only for the
band states. Concerning the semicore states treated in the bands,
you may need to decrease EMIN to, e.g., -10 Ry to include
them in your DOS plot.

The units of the total DOS are states/eV/cell (spin unpolarized) or
states/eV/cell/spin (spin polarized).

So, for TiC it is correct to get 16 integrated electrons.

F. Tran


On Thursday 2016-05-19 11:33, Toshiyuki Fukumoto wrote:


Date: Thu, 19 May 2016 11:33:53
From: Toshiyuki Fukumoto 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] Integral of DOS

Dear WIEN2k users and Dr. Tran,

Thank you so much for taking your time for the advice, Dr. Tran.

However, I am a little confused now because, in mailing list,
some previous emails say that the unit of DOS is States/Ry/N.
Here, according to the emails below, "N" is the number of the formula unit.
(http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-October/015586.html ,
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-September/015426.html)

So, for the DOS of TiC, even if the core electrons are not excluded,
the integral of the DOS does not seem to be greater than 14 (= 28/2).

Is my guess incorrect ?

Actually, if the unit is States/Ry, I can understand the situation.
I could not get the integral of DOS greater than 16 even with low Emin (~ 
-100).

It seems to be difficult to obtain the integral greater than 16
because the DOS of core electrons is too sharp peak.

Thank you for your help, again.

Best Regards,
Toshiyuki Fukumoto

On 2016-05-19 16:03, t...@theochem.tuwien.ac.at wrote:

The units are states/Ry. Note that to obtain the correct number of
valence electrons in case.outputt, it may eventually be necessary
to use a smaller value for EMIN in case.int in order to include
the semicore states.


On Wednesday 2016-05-18 19:54, Toshiyuki Fukumoto wrote:


Date: Wed, 18 May 2016 19:54:41
From: Toshiyuki Fukumoto 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] Integral of DOS

Dear WIEN2k users,

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

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


NUMBER OF ELECTRONS UP TO EF :   50.0002
DOS in states/Ry/spin .


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

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

Best Regards,
Toshiyuki Fukumoto

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

Hi,
The DOS does not include the core electrons.
28 electrons minus 12 core electrons = 16
F. Tran
On Wednesday 2016-05-18 15:46, Toshiyuki Fukumoto wrote:


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


To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Integral of DOS
Dear WIEN2k users,
I would like to ask a question about the DOS calculations with WEIN2k.
I calculated the DOS of TiC following the user guide and
ascertained that the behavior of DOS corresponded with that in the user 
guide.

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


NUMBER OF ELECTRONS UP TO EF   : 16.0002 .

My question:
Although, it is said that the number of electrons can be underestimated
in previous email titled "[Wien] missing electrons"

(http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-August/003226.html),
is it overestimated in this case?
Or do I seem to misunderstand something ?
Thank you very much in advance for your kind answers.
Best Regards,
Toshiyuki Fukumoto
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S

Re: [Wien] Integral of DOS

[tran]

The units are states/Ry. Note that to obtain the correct number of
valence electrons in case.outputt, it may eventually be necessary
to use a smaller value for EMIN in case.int in order to include
the semicore states.


On Wednesday 2016-05-18 19:54, Toshiyuki Fukumoto wrote:


Date: Wed, 18 May 2016 19:54:41
From: Toshiyuki Fukumoto 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] Integral of DOS

Dear WIEN2k users,

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

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


NUMBER OF ELECTRONS UP TO EF :   50.0002

DOS in states/Ry/spin .


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

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

Best Regards,
Toshiyuki Fukumoto

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

Hi,

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

F. Tran

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


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

Dear WIEN2k users,

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

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


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


NUMBER OF ELECTRONS UP TO EF   : 16.0002 .


My question:
Although, it is said that the number of electrons can be underestimated
in previous email titled "[Wien] missing electrons"

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

Or do I seem to misunderstand something ?

Thank you very much in advance for your kind answers.

Best Regards,
Toshiyuki Fukumoto
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--

福元敏之(ふくもと としゆき)
博士課程後期1年

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

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



Toshiyuki Fukumoto
student of Ph. D.

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

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

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

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Re: [Wien] Integral of DOS

[tran]

Hi,

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

F. Tran

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


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

Dear WIEN2k users,

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

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

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


NUMBER OF ELECTRONS UP TO EF   : 16.0002 .


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

Or do I seem to misunderstand something ?

Thank you very much in advance for your kind answers.

Best Regards,
Toshiyuki Fukumoto
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Re: [Wien] Meaning of -du term

[tran]

http://www.wien2k.at/reg_user/textbooks/orbdu1.pdf
http://pubs.rsc.org/en/Content/ArticleLanding/2008/CP/b717719d#!divAbstract


On Wednesday 2016-05-11 18:55, Laurence Marks wrote:


Date: Wed, 11 May 2016 18:55:55
From: Laurence Marks 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] Meaning of -du term

I would like to ensure that I understand what the "-du" option 
(up/dn-crossterm) is; I could not find a clear explanation in the UG or via the mailing 
list.
My guess is that with, for instance, -orb the "-up" part is modelling the exchange term 
-|U_a(2)> whereas the "-du" term would be
+|U_a(2)>. This might be wrong.

N.B., assuming lapwso is used for orb etc.

N.N.B., unfortunately a google search is not that useful,e.g. 
https://books.google.com/books?id=60MeAwAAQBAJ&pg=PA172&lpg=PA172&dq=up/dn+crossterm&source=bl&ots=1XzbWP8bTN&sig=4UOxnDw9eZnctouSYT5aSCHhAAs&hl=en&sa=X&v
ed=0ahUKEwjmmqehvtLMAhVn4YMKHYjADUkQ6AEILzAD#v=onepage&q=up%2Fdn%20crossterm&f=false

--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else has 
thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: 
MURI4D.numis.northwestern.eduPartner of the CFW 100% program for gender equity, 
www.cfw.org/100-percent
Co-Editor, Acta Cryst A

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[Wien] mBJ

[tran]

Peter Blaha?


That is nearly the same answer that Peter gave already some time ago, 
isn't it?


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

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Re: [Wien] mBJ

[tran]

It can happen that mBJ does not describe sufficiently well the
localized d or f-electrons, then adding a U can help.

On Saturday 2016-05-07 09:44, Fecher, Gerhard wrote:


Date: Sat, 7 May 2016 09:44:04
From: "Fecher, Gerhard" 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] mBJ

I asked the question already another time,
what is the physics behind using mBJ+U, or is the question about its use only 
just because it is implemented in the code ?

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-boun...@zeus.theochem.tuwien.ac.at 
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von 
t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
Gesendet: Dienstag, 3. Mai 2016 10:21
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] mBJ

google:
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.045103
http://www.sciencedirect.com/science/article/pii/S0304885316302980
http://iopscience.iop.org/article/10.1209/0295-5075/93/47006/fulltext/

On Tuesday 2016-05-03 10:13, Komal Bapna wrote:


Date: Tue, 3 May 2016 10:13:22
From: Komal Bapna 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] mBJ

Dear Wien users,

I am working on a half metallic system consisting of transition metal
elements where there are DOS for one type of spins and gap at Ef for other
spin. Is it a good idea to use mBJ+U for such systems over other potentials?

Please suggest.

--
Komal



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Re: [Wien] accuracy of magnetic moment

[tran]

In this case it's clear that if the environment is not
the same for all Fe (two up neighbors or one up and one down neighbors),
then different moments are obtained.


On Saturday 2016-05-07 12:16, Yundi Quan wrote:


Date: Sat, 7 May 2016 12:16:44
From: Yundi Quan 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] accuracy of magnetic moment

I started with AFM magnetic structure by configuring case.inst using instgen 
-ask. Fe has the same Muffin-tin sphere and local environment. Initially, spin 
up Fe has a moment of 2.5,
while the spin down Fe has a moment of -2.5. The Fe Muffin-tin radius is 2.31. 
RKMax=7  And I used P1 symmetry. There is no warning messages during the scf 
run. I increased the k-mesh
gradually and did not find any change in moments. The total energy does not 
change with k-mesh. There are four distinct types of moments, 1.98, 2.06 and 
-1.98 and -2.06. Could it be
because of spin density wave? The magnetic configuration that I calculated 
involve the following magnetic configuration up up up up dn dn dn dn in a one 
dimensional chain. Could it be
 that the middle two Fe have larger moment because their nearest neighbors are 
all pointing in the same direction?


On Sat, May 7, 2016 at 4:09 PM,  wrote:
 Did you start the SCF iterations with an electron density
 having the AFM structure? If not, do it by generating AFM density
 (lstart and dstart) having exact opposite magnetic moments
 (with proper case.inst).

 If you do not start calculation with AFM density, then
 you may end up in another magnetic structure, or you
 would need to run more SCF iterations to reach the AFM
 structure.

     F. Tran

 On Saturday 2016-05-07 08:52, Yundi Quan wrote:

   Date: Sat, 7 May 2016 08:52:37
   From: Yundi Quan 
   Reply-To: A Mailing list for WIEN2k users 

   To: A Mailing list for WIEN2k users 
   Subject: [Wien] accuracy of magnetic moment

   Hi,I carried out AFM calculation a Fe compound. The resulting 
magnetic moments are -1.98 and 2.06. Is it reasonable to assume that they are 
equal and opposite?


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Re: [Wien] spin configuration for charge state

[tran]

Hi,

I think it is not possible to generate "ionic" electron density with
lstart/dstart. Charge transfer is something that will occur
during SCF iterations.

F. Tran

On Friday 2016-05-06 11:48, Komal Bapna wrote:


Date: Fri, 6 May 2016 11:48:57
From: Komal Bapna 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] spin configuration for charge state


Dear Wien users

I am working on Sr2CoO4. Here I wanted to study the system with different spin 
state configuration of Co4+, which is known to be valence state of Co in this 
sys
tem. I could understand how to create:
  (a) High-spin configuration
  (b) Intermediate spin configuration
  (c) Low-spin configuration
for the given Co atoms in the .inst file as

Co
Ar 3
3, 2,2.0  N
3, 2,2.0  N
3,-3,3.0  N
3,-3,0.0  N
4,-1,1.0  N
4,-1,1.0  N   (for HS state)
and
Co
Ar 3
3, 2,2.0  N
3, 2,2.0  N
3,-3,2.0  N
3,-3,1.0  N
4,-1,1.0  N
4,-1,1.0  N  (for IS state)


But my query is that .inst file takes Co as neutral atom (9
electrons:3d74s2) and accordingly its spin state. As if Co were in 4+ state, I 
would have 5 electrons in 3d state (3d54s0) rather 9 electrons as is revealed 
fro
m .inst file now. 


Please suggest me how to give spin state for Co4+ for this system.


Thanks


--
Komal



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Re: [Wien] accuracy of magnetic moment

[tran]

Did you start the SCF iterations with an electron density
having the AFM structure? If not, do it by generating AFM density
(lstart and dstart) having exact opposite magnetic moments
(with proper case.inst).

If you do not start calculation with AFM density, then
you may end up in another magnetic structure, or you
would need to run more SCF iterations to reach the AFM
structure.

F. Tran

On Saturday 2016-05-07 08:52, Yundi Quan wrote:


Date: Sat, 7 May 2016 08:52:37
From: Yundi Quan 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] accuracy of magnetic moment

Hi,I carried out AFM calculation a Fe compound. The resulting magnetic moments 
are -1.98 and 2.06. Is it reasonable to assume that they are equal and opposite?



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Re: [Wien] mBJ

[tran]

google:
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.045103
http://www.sciencedirect.com/science/article/pii/S0304885316302980
http://iopscience.iop.org/article/10.1209/0295-5075/93/47006/fulltext/

On Tuesday 2016-05-03 10:13, Komal Bapna wrote:


Date: Tue, 3 May 2016 10:13:22
From: Komal Bapna 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] mBJ

Dear Wien users,

I am working on a half metallic system consisting of transition metal
elements where there are DOS for one type of spins and gap at Ef for other
spin. Is it a good idea to use mBJ+U for such systems over other potentials?

Please suggest.

--
Komal



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Re: [Wien] H-F forces and total forces

[tran]

Hi,

:FHF is only a component of the total forces :FOR and there can
be huge cancellation between the different components. :FOR is
given by the sum of :FHF, :FVA, :FSU and :FCO

F. Tran

On Thursday 2016-04-28 08:20, Mayank Gupta wrote:


Date: Thu, 28 Apr 2016 08:20:01
From: Mayank Gupta 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] H-F forces and total forces


Dear All,

I am new to wien2k. I was trying to relax a rhombohedral compound CuCN.
While relaxation i was motoring the forces using grep command  :FHF and
:FOR. I found that the  total forces and Hellman forces are very different
total forces ~-3.78 mRy/au however HF forces is ~378. mRy/au.


Please let me know wehere is the problem.




--
--with regard's

M. K.  Gupta

MUMBAI, INDIA

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Re: [Wien] Fwd: Thank you Tran two more query for DOSS and band

[tran]

When I have a single unit (smallest with 4 atom) cell then I know for which
orbital I have to plot DOSS. But in case of very large system having more
than 20 atoms (these may be inequivalent) it is not possible to plot DOSS
for all atoms. So we need to identify the positions/number of atoms that
contributes in max to the material properties/calculation.
In my case I have 43 inequivalent atoms and now want to find for which atom
I should plot the DOSS. I have read somewhere that these atoms are mentions
in the last steps of case.outputnn file. In the present file that I sent you
I was looking in between the line number 7217 to 7244. But I am not finding
the number of atoms contributing into calculation as there must be a Mg
(doped atom) and I did not find there.
So please tell me from my case.outputnn (please correct it file is
different) and then suggest from that file that how to identify the number
of inequivalent atoms with position (like Al1 or Al2 or Cu 1 or Cu2 .)
participation in calculation in maximum.


You can have a clue by looking at the partial charges for atoms
1, 2, etc. (:QTL001, :QTL002, etc.) in case.scf. The ordering of
the atoms is in case.struct.
Usually, I plot the DOS by using my own script which reads the files
case.dos1ev, case.dos2ev, etc. such that I can easily manipulate the DOS
like adding together the DOS from the same kind of atoms.


2. In the present case the compound is semiconductor with band gap of around
1.98eV but, if I enlarge the band structure (*.bands.agr that I sent you) at
FER level I found that few bands are crossing the FER by an amount of 0.02.
Please see the band structure around Fermi level.
    Is, the crossing the Fermi level by bands with this less scale, this
sign of any error or we can neglect this?


This 0.02 eV is probably due to the fact that the fundamental band gap
is caught by your k-path for band structure plotting, but not by
the k-mesh used for the SCF calculation. Anyway, 0.02 eV is very small.___
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Re: [Wien] Fwd: Thank you Tran two more query for DOSS and band

[tran]

You have to explain more clearly what is your problem with DOS.

On Saturday 2016-04-23 10:45, Dr. K. C. Bhamu wrote:


Date: Sat, 23 Apr 2016 10:45:22
From: Dr. K. C. Bhamu 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] Fwd: Thank you Tran two more query for DOSS and band

Thank you very much Prof Tran

I got the point. save_lapw will have important files and will copy them.

I have two more query.
1. I have a 4x4x2 super cell with 43 equivalent positions. We know doss for
all these positions will not be possible so as I know:
    I have to select the atoms mentioned at the end of *.outputnn file.
    But in my case I doped Mg in CuAlO2 but Mg is not there.
 

    Please guide me which atoms I should take for DOSS plot.

2. In *.bands.agr, if I enlarge the band structure at FER level I found that
bands are crossing the FER by an amount of 0.02.
    Is this any sign of error or we can neglect this.

   Substitutional doping is 1.56% (one atom among 64).

Files are sent in your  private mail as including these files it was not
possible to sent mail in mailing list.
I remember in the scf run I did not get any kind of error.




Sincerely
Bhamu

On Sat, Apr 23, 2016 at 1:28 PM,  wrote:
 Hi,

 When a calculation is completed, it is recommended to use
 save_lapw to save the important files (inputs, scf, clmsum)
 under a new name. Since the vector file is not included in these
 renamed files it should not be a problem to transfer them.

 F. Tran

 On Saturday 2016-04-23 09:10, Dr. K. C. Bhamu wrote:

   Date: Sat, 23 Apr 2016 09:10:46
   From: Dr. K. C. Bhamu 
   Reply-To: A Mailing list for WIEN2k users
   
   To: A Mailing list for WIEN2k users
   
   Subject: [Wien] which file I can delete

   Dear Wien2k users

   I relaxed a structure and have couples of clmsum and
   vector files which are very large and its very
   difficult to take them from remote to local.
   So please suggest is there any idea so that I can
   delete  some of these files (unnecessary large
   files) and by doing this I can get files very easily
   from host.

   Sincerely
   Bhamu




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Re: [Wien] which file I can delete

[tran]

Hi,

When a calculation is completed, it is recommended to use
save_lapw to save the important files (inputs, scf, clmsum)
under a new name. Since the vector file is not included in these
renamed files it should not be a problem to transfer them.

F. Tran

On Saturday 2016-04-23 09:10, Dr. K. C. Bhamu wrote:


Date: Sat, 23 Apr 2016 09:10:46
From: Dr. K. C. Bhamu 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] which file I can delete

Dear Wien2k users

I relaxed a structure and have couples of clmsum and vector files which are 
very large and its very difficult to take them from remote to local.
So please suggest is there any idea so that I can delete  some of these files 
(unnecessary large files) and by doing this I can get files very easily from 
host.

Sincerely
Bhamu



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Re: [Wien] Ghost band error in mbj calculation

[tran]

Hi,

you can try to start the mBJ calculation with the electron density
from the GGA+U calculation (before executing runsp_lapw for mBJ,
copy case.clm/sum/up/dn from the GGA+U calculations). Maybe the
QTL-B value at the 1st iteration is smaller such that the
calculation does not stop. This can happen that large QTL-B values
occur only at the 1st or two first iterations and then disappear.

F. Tran

On Friday 2016-04-01 15:34, shamik chakrabarti wrote:


Date: Fri, 1 Apr 2016 15:34:17
From: shamik chakrabarti 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] Ghost band error in mbj calculation

Dear wien2k users,
                         I am trying to run an mbj calculation for a spinel
compound. It shows ghost-band error in its first cycle. However, either in
GGA or GGA+U the same struct file showed no error and calculation converge
smoothly. I have check the case.scf2 file & it shows, 

:WARN : QTL-B value eq.  19.18 in Band of energy  -1.72960  ATOM=   38  L=
 1

Any response in this regard is greatly awaited. 

Thanks in advance.

with regards,

--
Dr. Shamik Chakrabarti
Research Associate
Electroceramics Lab
Dept. of Metallurgical & Materials Engineering
IIT Kharagpur
Kharagpur 721302
INDIA

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Re: [Wien] Question on spin scaling in LDA

[tran]

Hi,

It seems that there is a mistake for scaling with LDA.
In vxclm2.f (in directory SRC_lapw0) there are these
three lines:
  vxcu1=vxu
  vxu=(vxcu1*(1.d0+XC1)+vxd*(1.d0-XC1))/2.d0
  vxc=(vxcu1*(1.d0-XC1)+vxd*(1.d0+XC1))/2.d0
in the 3rd line it should be "vxd" instead of "vxc":
  vxd=(vxcu1*(1.d0-XC1)+vxd*(1.d0+XC1))/2.d0

Probably there is the same error in the WIEN2k that you
are using. So, you need to replace vxc by vxd and recompile lapw0.

F. Tran


On Wed, 30 Mar 2016, Wen Fong Goh wrote:


Hi,

I am using the spin scaling option to reduce the spin polarization in an 
antiferromagnetic calculation. I tried xc1 = 0 in both LDA and GGA, but only 
GGA gives
zero magnetic moment. We know that with xc1 = 0, the magnetic part of the 
exchange correlation functional vanishes (equation 11 in Ortenzi et al. 2012), 
so the
system should become non-magnetic. Do you know what is going on with the spin 
scaling in LDA?



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Re: [Wien] Error in running volume optimization

[tran]

Probably because of a spheres' overlap for small volumes. You have to
use smaller RMTs. Without providing more details we can not be sure it's
the problem.

F. Tran

On Tue, 15 Mar 2016, shamik chakrabarti wrote:


Dear wien2k users,
                    While running a simulation of a heusler alloy CoFeTiGe,
the GGA calculation was completed successfully. However, while the same
structure file was fed to volume optimization error appears.

The struct file are also sent as attached file herewith this mail,

Any response in this regard will be helpful for us. Thanks in advance.

with regards, 
[cleardot.gif]

--
Dr. Shamik Chakrabarti
Research Associate
Electroceramics Lab
Dept. of Metallurgical & Materials Engineering
IIT Kharagpur
Kharagpur 721302
INDIA

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Re: [Wien] How to get accurate GAP using BJ or mBJ methods?

[tran]

Hi,

As David said, (a,b,c) were fitted to reproduce at best the experimental
band gap of 23 solids. mBJ works quite well for many other solids not
included in this set, but there are also (many) cases where the mBJ
band gap is relatively far from experiment (still too small, but better
than LDA/GGA).

Anyway, since mBJ band gaps are much closer to experiment than LDA/GGA,
then it is maybe not by luck that you got good results for your systems,
but because it was designed for that.

DFT would not need adjustable parameters if there was a
functional/potential which always leads to sufficiently accurate results.
It does not exist yet.

F. Tran

On Fri, 4 Mar 2016, Parker, David S. wrote:


Pablo, if you read Fabien's original 2009 PRL on the mBJ the parameters (a.b.c) 
were chosen to reproduce
Experimental band gaps.  This does not call the work into question, the basic 
method is on solid ground, but there
is a certain empirical fitting involved.  It usually does reasonably well for 
this precise reason.  Remember it is an exchange correlation
potential, not a functional like GGA.  Best, David Parker

Fabien, perhaps you can comment on the above.

-Original Message-
From: wien-boun...@zeus.theochem.tuwien.ac.at 
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of delamora
Sent: Friday, March 04, 2016 1:11 PM
To: A Mailing list for WIEN2k users
Cc: Juan Manuel Radear; gt
Subject: Re: [Wien] How to get accurate GAP using BJ or mBJ methods?

Dear Fabien,
   I think that there is a confusion here;
   Semi empirical methods need parameters and one get, adjusting 
parameters, good results
   On the other hand DFT, in principle, does not need adjustable parameters.
   There are issues that need adjustable parameters, such as the Hubbard U.
   My impression was that the BJ was an improvement that did not need any 
extra adjustable parameters, but from what you are saying, I am wrong. Is this 
the case?
   We used the mBJ for K2LnTa3O10 (1) and for Ce1/3NbO3 (2) and we got good 
results. Was this just good luck?
   Yours

   Pablo de la Mora

1) 
https://www.researchgate.net/profile/Pablo_De_La_Mora/publication/258749881_Evaluation_of_the_band-gap_of_Ruddlesden-Popper_tantalates/links/54ad94470cf24aca1c6f66c0.pdf
2 ) On the mechanism of electrical conductivity in Ce1/3NbO3, Computational 
Materials Science Volume 111, January 2016, Pages 101?106


De: wien-boun...@zeus.theochem.tuwien.ac.at  
en nombre de t...@theochem.tuwien.ac.at 
Enviado: lunes, 29 de febrero de 2016 11:40 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] How to get accurate GAP using BJ or mBJ methods?

The fundamental problem of DFT is to be an approximate method whatever
is the xc functional/potential that is used.

Anyway, if you really need band structure for your compounds with correct
band gap, then you can empirically adjust the parameter c of the mBJ
potential until the desired band gaps is obtained. For this, you need
to create the file case.in0abp.
For instance if you want to fix c to 1.2, the case.in0abp should be like
this (see Sec. 4.5.9 of the UG):
1.2
0.0
1.0

F. Tran

On Mon, 29 Feb 2016, JingQun wrote:



Dear all,

I am running wien 14.2 on a machine with operating system centos 6.5, fortran 
compiler ifort.

I want to calculate the electronic structures of borates （such as BBO, KBBF, 
LBO, and so on）and get accurate GAP using BJ or mBJ methods. During the 
calculation, I have encountered some problems. They are:

1, Take KBBF for example. The bandgap of KBBF is 8.0 eV (the UV cutoff edge is 
about 155 nm).  During the calculation, the unit-cell parameters and atomic 
coordinates were obtained from XRD, and the RMT were set as K (2.50), Be(1.28), 
B(1.19), O(1.38)
F(1.56). The core electron states were separated from the valence states by 
-8.0 Ry, and the Rkmax was set as 5.0. The Irreducible Brillouin Zon was 
sampled at 500 k-points without shifted meshes, and the convergent condition 
for SCF was set as 10E(-5). In
order to get accurate GAP as described elsewhere, a mBJ method was used. While 
unlike many other successful example, the bandgap obtained is either larger or 
smaller than the experimental values. That is to say, when I chose ‘Original 
mBJ values (Tran,Blaha
PRL102,226401)’to calculate, the GAP of KBBF is about 11.504 eV, much larger 
than the experimental values (8.0 eV), while when I chose ‘Unmodified BJ 
potential (Becke,Johnson J.Chem.Phys 124,221101’, the result is 7.301 eV, 
smaller than experimental values.
Can anyone kindly tell me how to get accurate bandgap value of borates ?

PS: The KBBF.struct, KBBF.in1c, KBBF.in2c were added as attachment.

KBBF.struct

blebleble
R   LATTICE,NONEQUIV.ATOMS   5  155 R32
MODE OF CALC=RELA unit=bohr
  8.364065  8.364065 35.454261 90.00 90.00120.00
ATOM  -1: X=0. Y=0. Z=0.
  MULT= 1  I

Re: [Wien] How to get accurate GAP using BJ or mBJ methods?

[tran]

The fundamental problem of DFT is to be an approximate method whatever
is the xc functional/potential that is used.

Anyway, if you really need band structure for your compounds with correct
band gap, then you can empirically adjust the parameter c of the mBJ
potential until the desired band gaps is obtained. For this, you need
to create the file case.in0abp.
For instance if you want to fix c to 1.2, the case.in0abp should be like
this (see Sec. 4.5.9 of the UG):
1.2
0.0
1.0

F. Tran

On Mon, 29 Feb 2016, JingQun wrote:



Dear all,

I am running wien 14.2 on a machine with operating system centos 6.5, fortran 
compiler ifort.

I want to calculate the electronic structures of borates （such as BBO, KBBF, 
LBO, and so on）and get accurate GAP using BJ or mBJ methods. During the 
calculation, I have encountered some problems. They are:

1, Take KBBF for example. The bandgap of KBBF is 8.0 eV (the UV cutoff edge is 
about 155 nm).  During the calculation, the unit-cell parameters and atomic 
coordinates were obtained from XRD, and the RMT were set as K (2.50), Be(1.28), 
B(1.19), O(1.38)
F(1.56). The core electron states were separated from the valence states by 
-8.0 Ry, and the Rkmax was set as 5.0. The Irreducible Brillouin Zon was 
sampled at 500 k-points without shifted meshes, and the convergent condition 
for SCF was set as 10E(-5). In
order to get accurate GAP as described elsewhere, a mBJ method was used. While 
unlike many other successful example, the bandgap obtained is either larger or 
smaller than the experimental values. That is to say, when I chose ‘Original 
mBJ values (Tran,Blaha
PRL102,226401)’to calculate, the GAP of KBBF is about 11.504 eV, much larger 
than the experimental values (8.0 eV), while when I chose ‘Unmodified BJ 
potential (Becke,Johnson J.Chem.Phys 124,221101’, the result is 7.301 eV, 
smaller than experimental values.
Can anyone kindly tell me how to get accurate bandgap value of borates ?

PS: The KBBF.struct, KBBF.in1c, KBBF.in2c were added as attachment.

KBBF.struct

blebleble 
R   LATTICE,NONEQUIV.ATOMS   5  155 R32   
MODE OF CALC=RELA unit=bohr   
  8.364065  8.364065 35.454261 90.00 90.00120.00  
ATOM  -1: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 4
K  NPT=  781  R0=.5 RMT= 2.5 Z:  19.0 
LOCAL ROT MATRIX:    1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0.72172000 Y=0.72172000 Z=0.72172000
  MULT= 2  ISPLIT= 4
  -2: X=0.27828000 Y=0.27828000 Z=0.27828000
F  NPT=  781  R0=.00010 RMT= 1.56    Z:   9.0 
LOCAL ROT MATRIX:    1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -3: X=0.80242000 Y=0.80242000 Z=0.80242000
  MULT= 2  ISPLIT= 4
  -3: X=0.19758000 Y=0.19758000 Z=0.19758000
Be NPT=  781  R0=.00010 RMT= 1.28    Z:   4.0 
LOCAL ROT MATRIX:    1.000 0.000 0.000
     0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -4: X=0.5000 Y=0.19045000 Z=0.80955000
  MULT= 3  ISPLIT= 8
  -4: X=0.80955000 Y=0.5000 Z=0.19045000
  -4: X=0.19045000 Y=0.80955000 Z=0.5000
O  NPT=  781  R0=.00010 RMT= 1.38    Z:   8.0 
LOCAL ROT MATRIX:    0.000 0.500 0.8660254
 0.000-0.8660254 0.500
 1.000 0.000 0.000
ATOM  -5: X=0.5000 Y=0.5000 Z=0.5000
  MULT= 1  ISPLIT= 4
B  NPT=  781  R0=.00010 RMT= 1.19    Z:   5.0 
LOCAL ROT MATRIX:    1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
   6  NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.
 0 0-1 0.
 0-1 0 0.
   1
 0-1 0 0.
-1 0 0 0.
 0 0-1 0.
   2
 0 0-1 0.
 0-1 0 0.
-1 0 0 0.
   3
 0 1 0 0.
 0 0 1 0.
 1 0 0 0.
   4
 0 0 1 0.
 1 0 0 0.
 0 1 0 0.
   5
 1 0 0 0.
 0 1 0 0.
 0 0 1 0.
   6

KBBF.in1c

WFFIL  EF=-.100583812400   (WFFIL, WFPRI, ENFIL, SUPWF)
  5.00   10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    4  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -2.30  0.002 CONT 1
 0    0.30  0.000 CONT 1
 1   -1.08  0.002 CONT 1
 1    0.30  0.000 CONT 1
  0.30    3  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.90  0.002 CONT 1
 0    0.30

Re: [Wien] HF error

[tran]

Is the file CuBr2C6H7N2hy.corewf empty? If yes, then it probably means
that the value of the "IPRINT" in CuBr2C6H7N2hy.inc are 0 instead of 1
(see user's guide). CuBr2C6H7N2hy.corewf is the file which contains
the core orbitals.

Be careful that hybrid functionals are several orders of magnitude more
expensive than LDA/GGA.

F. Tran

On Mon, 29 Feb 2016, rahn...@hsu.ac.ir wrote:


Dear Wien2k users:

 For Hybrid functional (HF) calculations, I have faced with this error:

 

LAPW0 END

LAPW0 END

LAPW1 END

LAPW2 END

CORE    END

Forrtl: severe (64): input conversion error, unit 29, file 
/home/CuBr2C6H7N2hy/CuBr2C6H7N2hy.corewf

Image    PC    Routine   Line  
Source

hf   000  Unknown  Unknown    Unknown

…

 

 

Please let me know, how to solve this problem?

Regards,

Rahnama


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Re: [Wien] Telnes on low loss region

[tran]

You need to do only a post-scf single iteration with a dense
k-kmesh (option -newklist).

On Fri, 26 Feb 2016, Peter Blaha wrote:


Yes it is. However: either lapwso OR hf, not both together.

And: optic usually needs a very good k-mesh and for eps-1 (and E-loss) 
eigenvalues up to high energies, so hybrids will get expensive soon.


Am 26.02.2016 um 19:29 schrieb Laurence Marks:

Thanks, I thought so. It would be nice to have the relativistic terms
for low loss EELS.

As a follow up, is optic compatible with (full) hybrids?

On Feb 26, 2016 12:27, "Peter Blaha" mailto:pbl...@theochem.tuwien.ac.at>> wrote:

No.
For this you use the   optic package. It gives the dielectric function,
but also directly the loss-function. And you can add SO to the
calculations if necessary.

Am 26.02.2016 um 18:34 schrieb Laurence Marks:
 > I suspect I know the answer, but I will ask anyway. Can Telnes be
used
 > for low-loss EELS (0-40 eV) with relativistic terms, or only core
losses?
 >
 >
 >
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--
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at
WIEN2k: http://www.wien2k.at
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--
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] Fwd: Regarding DFT+U Results

[tran]

No. Look at the UG.

On Thu, 25 Feb 2016, Paresh Chandra Rout wrote:


Thank you very much sir . I get the correct result now. I have one more
query . Do I have to run  x lapw2 -up -orb -p command line or this is not
necessary ?

Kind Regards
Paresh

On Thu, Feb 25, 2016 at 12:48 PM,  wrote:
  You need -orb with lapw1:
  x lapw1 -up -orb -p
  x lapw1 -dn -orb -p
  such that the orbital potential is also included in the
  Hamiltonian.

  On Thu, 25 Feb 2016, Paresh Chandra Rout wrote:

Thank you sir for the reply. I had run PDOS
calculation followed by a GGA+U
calculation  similar way  what I had done for GGA .
The PDOS for GGA are
 well matching with the pwscf PDOS. But GGA+U PDOS
generated in w2klooking
strange . 
Here I am providing the command prompts for GGA+U
PDOS calculation what I
had used
x lapw1 -up -p
x lapw1 -dn -p
x lapw2 -qtl -up -p 
x lapw2 -qtl -dn -p

After generating the case.int file I had run the 2
command line mentioned
below
x tetra -up -p
x tetra -dn -p

Kind Regards
Paresh


On Thu, Feb 25, 2016 at 11:51 AM, Peter Blaha

wrote:
      Nobody can help you with this information.

      You have to tell us exactly what you have
done. List explicitly
      the commands you have used to get the DOS.


      Am 25.02.2016 um 06:30 schrieb Paresh Chandra
Rout:
      Dear all,
      I am facing a problem in GGA+U calculation as
I am using
      it for the
      first time in w2k . The GGA+U DOS results are
seems
      strange . The
      results are quite different from the PWSCF DOS
while the
      GGA results are
      very similar in both PWSCF and W2K
calculation. I am not 
      sure whether
      I have done it correctly or not. Any help
would be highly
      appreciated .
      Here I am attaching the following files
      case.inorb,
case.indm,case.outputorbup,case.outputorbdn.




      Kind Regards
      Paresh Chandra Rout
      Research Scholar
      Indian Institute of Science Education and
Research, Bhopal




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A-1060 Vienna
Phone: +43-1-58801-165300             FAX:
+43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at    WIEN2k:
http://www.wien2k.at
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Re: [Wien] Fwd: Regarding DFT+U Results

[tran]

You need -orb with lapw1:
x lapw1 -up -orb -p
x lapw1 -dn -orb -p
such that the orbital potential is also included in the Hamiltonian.

On Thu, 25 Feb 2016, Paresh Chandra Rout wrote:


Thank you sir for the reply. I had run PDOS calculation followed by a GGA+U
calculation  similar way  what I had done for GGA . The PDOS for GGA are
 well matching with the pwscf PDOS. But GGA+U PDOS generated in w2klooking
strange . 
Here I am providing the command prompts for GGA+U PDOS calculation what I
had used
x lapw1 -up -p
x lapw1 -dn -p
x lapw2 -qtl -up -p 
x lapw2 -qtl -dn -p

After generating the case.int file I had run the 2 command line mentioned
below
x tetra -up -p
x tetra -dn -p

Kind Regards
Paresh


On Thu, Feb 25, 2016 at 11:51 AM, Peter Blaha 
wrote:
  Nobody can help you with this information.

  You have to tell us exactly what you have done. List explicitly
  the commands you have used to get the DOS.


  Am 25.02.2016 um 06:30 schrieb Paresh Chandra Rout:
  Dear all,
  I am facing a problem in GGA+U calculation as I am using
  it for the
  first time in w2k . The GGA+U DOS results are seems
  strange . The
  results are quite different from the PWSCF DOS while the
  GGA results are
  very similar in both PWSCF and W2K calculation. I am not 
  sure whether
  I have done it correctly or not. Any help would be highly
  appreciated .
  Here I am attaching the following files
  case.inorb, case.indm,case.outputorbup,case.outputorbdn.




  Kind Regards
  Paresh Chandra Rout
  Research Scholar
  Indian Institute of Science Education and Research, Bhopal




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Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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Re: [Wien] range of Coulomb and XC potentials

[tran]

With the onsite hybrids (-eece):

-In the interstitial region, case.r2v contains the total
 XC potential since the hybrid method is not applied in this region.

-Inside the spheres, case.r2v does not contain the hybrid term coming from
 E_{x}^{HF}-E_{x}^{semilocal} (see formula in Sec. 4.5.7 of the UG).
 This additional term missing in case.r2v should be small because it is
 multiplied by alpha=0.2 and there is some cancellation between the
 HF and semilocal components. In addition, this hybrid term in the
 potential is applied only to electrons of a given angular momentum
 (d or f), whil it zero for the other electrons.

F. Tran


On Thu, 18 Feb 2016, Majid Yazdani wrote:


Dear Prof. Blaha
Thanks very much for you reply. > Only one word of warning: For a
hybid-functional like B3PW91, there is an additional orbital dependent
HF-potential, which is of course NOT plotted in your procedure (and which
cannot be plotted directly in WIEN2k).
Is there any way to know the portion of additional orbital dependent
HF-potential?Is this portion high or small?  

On Thu, Feb 18, 2016 at 11:24 AM, Peter Blaha 
wrote:
  Your procedure is fine, at least for semilocal potentials (LDA,
  GGA).

  V-coul is much larger near the atomic cores, but far from the
  nucleii in the interstitial region Vxc and Vcoul have the same
  order of magnitude.

  Only one word of warning: For a hybid-functional like B3PW91,
  there is an additional orbital dependent HF-potential, which is
  of course NOT plotted in your procedure (and which cannot be
  plotted directly in WIEN2k).

  On 02/17/2016 06:55 PM, Majid Yazdani wrote:
Dear Wien2k authors and users

I’m interested to calculate total, Coulomb, and XC
potential using
wien2k code. I performed the scf calculations using
B3PW91 with
alpha=0.2 using following command:



I expected that the range of Coulomb potential must
be very higher than
XC potential and XC term is very little. However,
after potential
calculations I saw that between atoms the range of
Coulomb potential is
very close to XC potential.  A small positive
Coulomb potential and
small negative XC potential leads to the very small
negative total
potential.

Could you help me please to know that whether are my
calculations true
or not?

Is this correct that XC and Coulomb terms are in the
same range?



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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:
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Re: [Wien] Energy density units in r2v file

[tran]

One more thing: you should use the options VX_TAU and VX_TAU-TAUW only
with PBE clmsum/vrespsum (i.e., post-PBE plotting). Otherwise the plots
will be wrong.

On Fri, 12 Feb 2016, t...@theochem.tuwien.ac.at wrote:


Hi,

Concerning units, it's a mess in WIEN2k. In the file
$WIENROOT/SRC_lapw0/vxclm2.f (version 14)
I can see that if the keyword VX_TAU is used then the units of
tau^{KS} are Hartree/bohr^3.
However, with VX_TAU-TAUW, the units of tau^{KS}-tau^{W} are Ryd/bohr^3.

I guess that ATU and ANG should provide values in /bohr^3 and /Ang^3,
respectively.

For spin-unpolarized calculations, case.r2v contains tau_{up} such that
the total tau is tau=2*tau_{up}.
For spin-polarized calculations, case.r2v and case.r2vdn contain
tau_{up} and tau_{dn} such that tau=tau_{up}+tau_{dn}.

F. Tran

On Fri, 12 Feb 2016, Nikola Novakovic wrote:


Hello everybody,

just to be sure, which units are used for TAU (and TAUW) in r2v file 

output

from lapw0?
According to UG, the units for energy density should be Ryd/bohr^3? 

Also,

does ATU/ANG flag in in5 file in any way change units if r2v file with
TAU(-TAUW) data is passed to lapw5 as input in r2v file (since lapw5 

does

not know the type of data and their units)?

To my knowledge, r2v file contain only spin-up data, even in non spin
polarized case? So every output should be multiplied by two?

Thanks in advance,

--
Novakovic Nikola
Laboratory for Nuclear and
Plasma Physics
VINCA Institute of Nuclear Sciences
POB 522, 11001 Belgrade
Serbia
Phone: +381 11 3408 610





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Re: [Wien] Energy density units in r2v file

[tran]

Hi,

Concerning units, it's a mess in WIEN2k. In the file
$WIENROOT/SRC_lapw0/vxclm2.f (version 14)
I can see that if the keyword VX_TAU is used then the units of
tau^{KS} are Hartree/bohr^3.
However, with VX_TAU-TAUW, the units of tau^{KS}-tau^{W} are Ryd/bohr^3.

I guess that ATU and ANG should provide values in /bohr^3 and /Ang^3,
respectively.

For spin-unpolarized calculations, case.r2v contains tau_{up} such that
the total tau is tau=2*tau_{up}.
For spin-polarized calculations, case.r2v and case.r2vdn contain
tau_{up} and tau_{dn} such that tau=tau_{up}+tau_{dn}.

F. Tran

On Fri, 12 Feb 2016, Nikola Novakovic wrote:


Hello everybody,

just to be sure, which units are used for TAU (and TAUW) in r2v file output
from lapw0?
According to UG, the units for energy density should be Ryd/bohr^3? Also,
does ATU/ANG flag in in5 file in any way change units if r2v file with
TAU(-TAUW) data is passed to lapw5 as input in r2v file (since lapw5 does
not know the type of data and their units)?

To my knowledge, r2v file contain only spin-up data, even in non spin
polarized case? So every output should be multiplied by two?

Thanks in advance,

--
Novakovic Nikola
Laboratory for Nuclear and
Plasma Physics
VINCA Institute of Nuclear Sciences
POB 522, 11001 Belgrade
Serbia
Phone: +381 11 3408 610



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Re: [Wien] mBJ tauwrong

[tran]

This message means that at some points of space, the exact tau is
smaller than tauw (Weizsaecker tau, which is considered as a lower bound
for the exact tau), which in principle should not occur. However, due to
relativistic effects or numerical inaccuracy this can happen, but this
should be of no importance and can be neglected.

F. Tran

On Fri, 5 Feb 2016, Yundi Quan wrote:


Hi,I'm using WIEN2k_14.2. I ran a mBJ calculation without any error
messages. However, in the dayfile, there are a few lines (see below) that
appear in every iteration. I searched the mailinglist and found a few
threads discussing tauwrong. In one email, it was mentioned that so long as
tauwrong occurs in first few iterations only, it is probably OK. In my case,
tauwrong is printed in every iteration. I tried increasing RKMAX, GMAX and
decreasing R0 but tauwrong seems to persist.  Is there anything that can be
done to reduce tauwrong?


11.516u 0.156s 0:11.70 99.6%    0+0k 0+56464io 0pf+0w
>   lapw0 -p    (01:16:03) running lapw0 in single mode
 int:rho,tauw,grho,g2rho  1.263642904812223E-002  7.319011730756878E-003
  1.923394628650955E-002  1.742959245171807E-002 tauwrong=
  7.215614396214619E-003
 int:rho,tauw,grho,g2rho  1.263643204417289E-002  7.319008340095010E-003
  1.923394411142397E-002  1.742958956124400E-002 tauwrong=
  7.215617355511785E-003
 int:rho,tauw,grho,g2rho  1.269755117552406E-002  7.406288759233071E-003
  1.939502312873800E-002  1.726099988017593E-002 tauwrong=
  7.110715480360026E-003
 int:rho,tauw,grho,g2rho  1.269755418056077E-002  7.406285356289287E-003
  1.939502096809148E-002  1.726099678439634E-002 tauwrong=
  7.110718613380239E-003
 int:rho,tauw,grho,g2rho  1.257285604534558E-002  7.433212138438107E-003
  1.933460174620597E-002  1.750467017473685E-002 tauwrong=
  7.132599708516582E-003
 int:rho,tauw,grho,g2rho  1.257285904074272E-002  7.433208775153029E-003
  1.933459967523619E-002  1.750466686522460E-002 tauwrong=
  7.132602720463302E-003
 int:rho,tauw,grho,g2rho  1.226798829689419E-002  7.396964227846937E-003
  1.905212540162081E-002  1.812458735864070E-002 tauwrong=
  7.274267817265223E-003
 int:rho,tauw,grho,g2rho  1.226799126393488E-002  7.396960953489341E-003
  1.905212348869014E-002  1.812458386008545E-002 tauwrong=
  7.274270434982417E-003
 int:rho,tauw,grho,g2rho  1.214199412885582E-002  7.662424173225873E-003

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Re: [Wien] reference Singh 94

[tran]

http://www.springer.com/us/book/9780387287805

For SO, there are also the papers cited in Sec. 2.2.1 of the UG.


On Mon, 1 Feb 2016, Tuan Vu wrote:


Hi all
i just read userguide's in 7.6 LAPWSO (adds spin orbit coupling) but i can't 
find reference Singh 94. Please give me link this refence.


Best regards
Tuan Vu PhD student

Don state technical university

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Re: [Wien] A basic question about full hybrid functional calculation

[tran]

Forces for full hybrid functionals are wrong. The same when SOC is
included whatever is the functional used (LDA, GGA, LDA+U, etc.).
However, for on-site eece hybrids (without SOC), forces are ok.

Onn, 31 Jan 2016, Hu, Wenhao wrote:



Hi, All:


According to the link:


http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13559.html



It seems that it's impossible to realize atomic position relaxation with full 
relaxation functional. Then, does it mean that the forces obtained with MSR1a 
are
all wrong? I'm also wondering whether the calculation without atomic relaxation 
is accurate enough to describe the system.


Best,

Wenhao

[logo.png]
Re: [Wien] relaxation of atomic positions with the full ...
www.mail-archive.com
Re: [Wien] relaxation of atomic positions with the full hybrid functionals. 
tran Fri, 25 Dec 2015 11:11:41 -0800


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Re: [Wien] GGA+U+SOC calculation

[tran]

runsp_lapw -orb -so
If you omit -orb, then +U will not be applied.

On Thu, 28 Jan 2016, Subhasis Samanta wrote:


Dear all,

   I am using WIEN2k_14.1 version. I have GGA+U spin-polarized
calculation. For performing the spin-orbit calculation can I use  runsp_lapw
-orb -so  command ?. The main doubt is whether -orb switch is again needed
to be added or not when I have already the GGA+U ground state ?

--
best wishes

Subhasis

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[Wien] Basic question about DOS of onsite-hybrid functional calculation

[tran]

Hi,

Yes, as you said, NE in case.in2 was not properly copied in
case.in2eece. This is due to a bug in the script runeece_lapw.

In runeece_lapw, replace these two lines

set nocut=`head -2 $file.in2${complex} |tail -1 | cut -c 12-80`
echo $emin $nocut >>  $file.in2${complex}eece

by these two

set nocut=`head -2 $file.in2${complex} |tail -1 `
echo $emin $nocut[2-] >>  $file.in2${complex}eece

Then it should be fine.

F. Tran


Hi, all:

I have a basic question on the DOS calculation of onsite-hybrid 
functional 
(ONF) calculation. When I check the UG, I can’t find  any notes about the 
DOS plotting of ONF, so I assume the program flow is the same in ONF as 
normal (x lapw2 -p -c -up/dn -qtl, then x tetra -p -up/dn). But when I 
compare the DOS from ONF and pure PBE-GGA calculations, I find that 
there’s no any change in the selected orbitals with ONF. This stays even 
when I change the mixing factor alpha from 0.25 to 1.0, which confuses me. 
Can anyone tell me whether the way I use lapw2 is wrong?


Some details about my calculations:
I’m calculating a Cr dopant in 4H-SiC (Si31 C32 Cr). Only the d orbitals 
of Cr is treated with ONF. HYBR mode is used.


If any further information is needed, please let me know.

Thanks,
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Re: [Wien] LDA x PBE for optimization

[tran]

Since LDA does not require the derivatives of the electron density,
maybe this leads to more stable and smoother SCF/optimization.

On Mon, 25 Jan 2016, Luis Ogando wrote:


Dear Wien2k community,

   I am working with III-V semiconductors (bulks and some 
combinations/heterostructures of their different compounds).
   I have noticed that sometimes LDA is better than PBE for convergence in the 
structural optimizations (in other words, convergence is easier with LDA).
   I would like to know if there is a kind of "general tendency" for III-V 
semiconductors or it will depend on the atomic species (or anything else) ?
   All the best,
                   Luis 

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