[Wien] Error during initialization

2016-03-19 Thread GM RAI 
Dear all,
Could you please help to resolve the following error during initialization.
n stop error n
error: command   /home/casp/Wien2k/nn nn.def   failed
0.000u 0.000s 0:00.00 0.0%  0+0k 0+0io 0pf+0w
/home/casp/Wien2k/nn: /lib64/libc.so.6: version `GLIBC_2.14' not found
(required by /home/casp/Wien2k/nn)
next is nn
next is setrmt

I am using Red Hat Linux and installed 14 version WIEN2K
Regards

Dr. Murtaza
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[Wien] Problem of electron leakage from core in Sb2Te3

2016-03-19 Thread Krisna Swaroop Sharma 
Dear Professor Blaha

Trust you are fine.

We are trying electronic structure of Sb2Te3 by using WEIN2K13.  We used
a=4.264, b=4.264 , c=30.458 A. Space group 166_R-3m and atomic positions
for Sb to be (0,0,0.398); Te1 (0,0,0) and for Te2 (0,0,0.787). While
working on 'view structure' with xcrysden, it gives error showing the
message "An error occured while reading file
/root/xcrys_tmp/xc_12786/xc_struct.12786" and does not show structure.
While initializing  it gives error in 'l start',  showing leakage of
electrons: 0.148 for Sb core, 1.803 for Te1 core and 3.266 for Te2 core. We
tried fix the problem by increasing RMT and also by reducing cutoff energy
but the problem persists. Request for Suggestions to solve the problem.

With Regards.

Sincerely Yours
Dr. K. S. Sharma
The IIS University Jaipur (India)
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Re: [Wien] Question regarding wien2wannier for wannier.spn file

2016-03-19 Thread Elias Assmann 
On 03/17/2016 02:54 PM, Santu Baidya wrote:
> There is module kpath to plot the energy bands coloured by the 
> expectation value of the spin along [001]:
> 
> " Error: Problem opening input file wannier.spn Error on node 0:
> examine the output/error files for details"
> 
> Can anyone please help me to overcome this problem. Does
> wien2wannier support spin as a function of k vector information to
> write?

Short answer: no.

In general, the new postw90 offers quite a lot of functionality that,
unfortunately, wien2wannier/Wien2k does not support.

As for case.spn specifically, the Wannier90 user's guide tells me:

  write_spn – Set to .true. to write out the matrix elements of S
between Bloch states (non-collinear spin calculation only).

I am not sure I understand why that would be useful only for a
non-collinear calculation.  I do not think that Wien2k provides this
data directly, but it seems like it should be doable (with SOC, of
course).


Elias

-- 
Elias Assmann

Wien2Wannier: maximally localized Wannier functions
  from linearized augmented plane waves





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[Wien] guidance in Wien2K installation in Ubuntu 14.04

2016-03-19 Thread GM RAI 
Dear all
I have a problem in installing WIEN2K package . I installed Ubuntu
14.04, but I am facing problem while installation of WIEN2K in my
laptop. what I did

tar -xvf WIEN2K_14.2.tar

I obtained all the files,
after this command gunzip *.gz in terminal there appear question Y or
n, I reply y many times,

chmod +x ./expand _lapw
there was no responce
I don't know why. If you please let me know how i continue with the
installation


G. Murtaza
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Re: [Wien] (no subject)

2016-03-19 Thread delamora 
Interesting question for me

My answer is that when you have small orbitals that do not overlap, like 4f, 
mixed with larger orbitals, then they do not contribute to the conductivity.

So optical gap is smaller than electronic gap

You can check wikipedia;

https://en.wikipedia.org/wiki/Band_gap

Also;

https://www.researchgate.net/post/What_is_the_basic_difference_between_optical_band_gap_and_electrical_band_gap

[https://i1.rgstatic.net/ii/profile.image/AS%3A272204856295433%401441910103151_l]

What is the basic difference between optical band gap and 
...
www.researchgate.net
What is the basic difference between optical band gap and electrical band gap?




De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de said chibani 

Enviado: sábado, 19 de marzo de 2016 04:43 a. m.
Para: A Mailing list for WIEN2k users
Asunto: [Wien] (no subject)

Dear Wien Users,
what is the difference between electronic gap  and optical gap ? and how to 
determine lectronic gap  from the optical properties ?

Best wishes
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[Wien] ICAMM2016 conference in Rennes, France

2016-03-19 Thread Peter Blaha 

Dear Colleagues

The fourth edition of the International Conference on Advanced Materials 
Modelling (ICAMM) will be held in France, at the “Institut des Sciences 
Chimiques de Rennes" (ISCR) from Monday, September 5th to Wednesday, 
September 7th, 2016. For our Sunday activity we are pleased to propose 
an excursion to beautiful places nearby Rennes (visit of Saint-Malo and 
Mont Saint-Michel are planned).


Confirmed invited speakers:

- Prof. Peter Blaha, TU Vienna, Inst. of Materials Chemistry, Austria
- Prof. Jeroen van den Brink, University of Dresden, Germany
- Prof. Xavier Gonze, University of Louvain-La-Neuve, Belgium
- Prof. Georg Kresse, University of Vienna, Austria
- Prof. Ingrid Mertig, Martin-Luther-Univ. Halle-Wittenberg, Germany
- Prof. Silvia Picozzi, CNR-SPIN, UOS L'Aquila, Italy
- Prof. Kazu Suenaga, AIST, Tsukuba, Japan
- Dr. Lionel Truflandier, Université de Bordeaux, ISM, France
- Prof. Anton Van der Ven, University of California, Santa Barbara, USA
- Prof. Chris Van de Walle, University of California, Santa Barbara, USA
- Prof. Alex Zunger, University of Colorado, Renewable and Sustainable 
Energy Institute, USA


In connection to this event, a VASP training school will be held at the 
same place from Wednesday, August 31th to Saturday, September 3rd, 2016.


Training school and conference fees:

The VASP training school lasts for 4 days (Wednesday till Saturday) and 
the ICAMM conference for 3 days (Monday to Wednesday). The training 
school and conference fees include daily lunch and coffee breaks. The 
VASP welcome party and ICAMM conference dinner are also included in the 
fees.

Registration fees are as follows:

•ICAMM conference + VASP training school: 550 €
•ICAMM conference only: 450 €
•VASP training school only: 350 €
•Accompanying person: 100 €

The registration fee is significantly reduced for participants attending 
both meetings (550 € instead of 800€). Additionally, thanks to ours 
sponsors scholarships (250 €) supporting student (PhD and postdoc) 
participation will be available, leading to significantly reduced fees 
for the selected participants (300 € for VASP+ICAMM, 200 € for ICAMM 
only, 100 € for VASP only).


Important dates:

May 1, 2016: Short abstract submission deadline for ICAMM 2016 
conference, student bursary application deadline.
May 30, 2016: Notification to the authors of the acceptance and mode of 
presentation of their communications for ICAMM 2016 conference.
July 1, 2016: Registration deadline for VASP training school. Early fee 
registration deadline and extended abstract submission deadline for 
ICAMM conference.

August 20, 2016: Registration deadline for ICAMM conference.

More details about these two events could be found on the website: 
http://icamm2016.sciencesconf.org/.

We look forward to meeting you in Rennes,

On behalf of the Organizing Committee, ICAMM-2016

Xavier Rocquefelte
Institut des Sciences Chimiques de Rennes (ISCR) – UMR CNRS 6226, France
https://iscr.univ-rennes1.fr/cti/
Rocquefelte Xavier - xavier.rocquefe...@univ-rennes1.fr

--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
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Re: [Wien] Problem of electron leakage from core in Sb2Te3

2016-03-19 Thread Laurence Marks 
Standard answer. Without the Sb2Te3.struct file it is hard to guess.

Probably a user error, e.g. using Angstroms instead of atomic units in the
file leading to RMTs which are too small.

On Sat, Mar 19, 2016 at 7:23 AM Krisna Swaroop Sharma <
sharma.krishnaswar...@gmail.com> wrote:

> Dear Professor Blaha
>
> Trust you are fine.
>
> We are trying electronic structure of Sb2Te3 by using WEIN2K13.  We used
> a=4.264, b=4.264 , c=30.458 A. Space group 166_R-3m and atomic positions
> for Sb to be (0,0,0.398); Te1 (0,0,0) and for Te2 (0,0,0.787). While
> working on 'view structure' with xcrysden, it gives error showing the
> message "An error occured while reading file
> /root/xcrys_tmp/xc_12786/xc_struct.12786" and does not show structure.
> While initializing  it gives error in 'l start',  showing leakage of
> electrons: 0.148 for Sb core, 1.803 for Te1 core and 3.266 for Te2 core. We
> tried fix the problem by increasing RMT and also by reducing cutoff energy
> but the problem persists. Request for Suggestions to solve the problem.
>
> With Regards.
>
> Sincerely Yours
> Dr. K. S. Sharma
> The IIS University Jaipur (India)
>
>
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Re: [Wien] Problem of electron leakage from core in Sb2Te3

2016-03-19 Thread delamora 
Did you put the positions in hexagonal coordinates?

below you see the struct file with rhombohedral coordinates that does not give 
a problem

In hexagonal coordinates it gives a structure with atoms too close and probably 
you put bohrs then the atoms were far too close


Title

R   LATTICE,NONEQUIV.ATOMS:  3 166_R-3m
MODE OF CALC=RELA unit=ang
  8.057795  8.057795 57.557301 90.00 90.00120.00
ATOM  -1: X=0.8980 Y=0.8980 Z=0.8980
  MULT= 2  ISPLIT= 4
  -1: X=0.1020 Y=0.1020 Z=0.1020
Sb NPT=  781  R0=0.1000 RMT=2.3700   Z: 51.0
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. Y=0. Z=0.
  MULT= 1  ISPLIT= 4
Te NPT=  781  R0=0.1000 RMT=2.3700   Z: 52.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -3: X=0.7870 Y=0.7870 Z=0.7870
  MULT= 2  ISPLIT= 4
  -3: X=0.2130 Y=0.2130 Z=0.2130
Te NPT=  781  R0=0.1000 RMT=2.3700   Z: 52.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
  12  NUMBER OF SYMMETRY OPERATIONS




De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de Laurence Marks 

Enviado: sábado, 19 de marzo de 2016 10:12 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Problem of electron leakage from core in Sb2Te3

Standard answer. Without the Sb2Te3.struct file it is hard to guess.

Probably a user error, e.g. using Angstroms instead of atomic units in the file 
leading to RMTs which are too small.

On Sat, Mar 19, 2016 at 7:23 AM Krisna Swaroop Sharma 
> wrote:

Dear Professor Blaha

Trust you are fine.

We are trying electronic structure of Sb2Te3 by using WEIN2K13.  We used 
a=4.264, b=4.264 , c=30.458 A. Space group 166_R-3m and atomic positions for Sb 
to be (0,0,0.398); Te1 (0,0,0) and for Te2 (0,0,0.787). While working on 'view 
structure' with xcrysden, it gives error showing the message "An error occured 
while reading file /root/xcrys_tmp/xc_12786/xc_struct.12786" and does not show 
structure.
While initializing  it gives error in 'l start',  showing leakage of electrons: 
0.148 for Sb core, 1.803 for Te1 core and 3.266 for Te2 core. We tried fix the 
problem by increasing RMT and also by reducing cutoff energy but the problem 
persists. Request for Suggestions to solve the problem.

With Regards.

Sincerely Yours
Dr. K. S. Sharma
The IIS University Jaipur (India)


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