Re: [Wien] MKL error

2018-09-03 Thread Luis Ogando 
Dear Yundi,

   Thank you for your help !
   I am now discussing this with the TI team.
   All the best,
  Luis


Em qui, 30 de ago de 2018 às 18:18, Yundi Quan  escreveu:

> The input parameters for DSTEIN2 can be found here
>
> http://www.netlib.org/scalapack/explore-html/dc/deb/dstein2_8f_source.html
>
> Parameter 4 and 6 are M and IBLOCK respectively. The number of MPI
> processes probably is too large.
>
>
>
>
>
> On Thu, Aug 30, 2018 at 12:01 PM, Luis Ogando  wrote:
>
>> Dear Wien2k community,
>>
>>I am calculating a large system (100 atoms) with only one K-point.
>>When I try the job with 288 MPI processes, it goes smoothly but
>> exceeds the allowed calculation time.
>>On the other hand, when I try the same calculation with 1152 MPI
>> processes, I get the following message during lapw1 execution:
>>
>> Intel MKL ERROR: Parameter 6 was incorrect on entry to DSTEIN2.Intel MKL
>> ERROR: Parameter 4 was incorrect on entry to DSTEIN2.
>>
>>Does anyone have any hint to solve this problem ?
>>All the best,
>>   Luis
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] optics broken symmetry

2018-09-03 Thread Peter Blaha 

No, does not seem to be a user error (or I made the same mistake).

I could reproduce Olegs results. There is a problem in optics (joint).

Analysis is underway ...

On 09/03/2018 01:59 PM, Laurence Marks wrote:
What you are doing "should" work -- I have done similar things myself. I 
have also managed to do it "not quite right" in the past as well. The 
most obvious possibility is user error.


One thing I would check is shifting the k-mesh. For reasons that I do 
not fully understand this can break symmetry. A good thing to check is 
no shift, this may solve the problem. You may want to test using TEMPS.


You may also need to tighten the convergence. Breaking of symmetry can 
be a very soft mode, and be only satisfied when one pushes to really 
well converged results.


On Sun, Sep 2, 2018 at 10:33 PM, Oleg Rubel > wrote:


Dear Wien2k community,

I try to compute opto-elastic properties of InP (zinc-blend structure).
It is related to a change of the dielectric constant (real part) in
response to an applied strain. There are no problems with a response to
a hydrostatic strain, and results agree well with experiments. A
problem
occurs with a uniaxial strain (strained along X-axis only by 0.05%).
Computed change in the dielectric constant is too large (~ an order of
magnitude).

Trying to trace back the problem, I did the following:
First, I initialize a tetragonaly-distorted zinc-blend structure
(init_lapw -b -vxc 19 -ecut -6.5 -numk 800) with the following lattice
parameters

F   LATTICE,NONEQUIV.ATOMS:  2

MODE OF CALC=RELA unit=ang

   11.095785 11.090240 11.090240 90.00 90.00 90.00

Then I set the lattice parameters back to the cubic lattice

F   LATTICE,NONEQUIV.ATOMS:  2

MODE OF CALC=RELA unit=ang

   11.090240 11.090240 11.090240 90.00 90.00 90.00

and rerun (x dstart). This allows me to preserve the symmetry of a
distorted structure (see the structure file below).

Next, I run SCF (run_lapw -ec 0.1 -cc 0.0001) and optics with
20x20x20 k-mesh. The results for Re and Im parts of the dielectric
constant are here:

[oleg@feynman InP-w2k]$ head InP-w2k.epsilon
#

# Lorentzian broadening with gamma= 0.10  [eV]
# Im(epsilon) shifted by   0.7860   [eV]
# No intraband contributions added
#
# Energy [eV] Re_eps_xx     Im_eps_xx     Re_eps_yy     Im_eps_yy
#
     0.013610  0.940850E+01  0.988634E-01  0.947674E+01  0.100908E+00
     0.040820  0.940928E+01  0.100340E+00  0.947756E+01  0.102453E+00
     0.068030  0.941084E+01  0.101855E+00  0.947919E+01  0.104042E+00

It seems that the symmetry is broken, which causes later problems with
opto-elastic coefficients as change of 0.07 in the second decimal point
of Re_eps for such a small strain is too much.

Once again, there are no problems when the strain tensor does not break
the zinc-blend cubic symmetry.

Any thoughts are highly appreciated.


Thank you in advance
Oleg

-- 
Oleg Rubel (PhD, PEng)

Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rub...@mcmaster.ca 
Tel: +1-905-525-9140, ext. 24094
Web:

https://urldefense.proofpoint.com/v2/url?u=http-3A__olegrubel.mcmaster.ca=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=WpMS0L_jtI19kiPXo_QJrB9iBMQX1L9TeNePUM_x2Lw=YKfgMS8xLL_yM_B62Rds1s_GApfimaNcCR8kQSU2LLw=



P.S. I run WIEN2k_16.1 (Release 11/17/2016). Our main cluster is down
for maintenance, so I was not able to check with the newest version of
Wien2k.

P.P.S. Here is the cubic structure file with a distorted symmetry
that I
run to get the data.

InP

F   LATTICE,NONEQUIV.ATOMS:  2

MODE OF CALC=RELA unit=ang

   11.090240 11.090240 11.090240 90.00 90.00 90.00

ATOM  -1: X=0. Y=0. Z=0.
            MULT= 1          ISPLIT=-2
In         NPT=  781  R0=0.1000 RMT=    2.   Z: 49.000

LOCAL ROT MATRIX:    0.000 0.000 1.000
                       1.000 0.000 0.000
                       0.000 1.000 0.000
ATOM  -2: X=0.2500 Y=0.2500 Z=0.2500
            MULT= 1          ISPLIT=-2
P          NPT=  781  R0=0.0001 RMT=    2.   Z: 15.000

LOCAL ROT MATRIX:    0.000 0.000 1.000
                       1.000 0.000 0.000
                       0.000 1.000

Re: [Wien] optics broken symmetry

2018-09-03 Thread Laurence Marks 
What you are doing "should" work -- I have done similar things myself. I
have also managed to do it "not quite right" in the past as well. The most
obvious possibility is user error.

One thing I would check is shifting the k-mesh. For reasons that I do not
fully understand this can break symmetry. A good thing to check is no
shift, this may solve the problem. You may want to test using TEMPS.

You may also need to tighten the convergence. Breaking of symmetry can be a
very soft mode, and be only satisfied when one pushes to really well
converged results.

On Sun, Sep 2, 2018 at 10:33 PM, Oleg Rubel  wrote:

> Dear Wien2k community,
>
> I try to compute opto-elastic properties of InP (zinc-blend structure).
> It is related to a change of the dielectric constant (real part) in
> response to an applied strain. There are no problems with a response to
> a hydrostatic strain, and results agree well with experiments. A problem
> occurs with a uniaxial strain (strained along X-axis only by 0.05%).
> Computed change in the dielectric constant is too large (~ an order of
> magnitude).
>
> Trying to trace back the problem, I did the following:
> First, I initialize a tetragonaly-distorted zinc-blend structure
> (init_lapw -b -vxc 19 -ecut -6.5 -numk 800) with the following lattice
> parameters
>
> F   LATTICE,NONEQUIV.ATOMS:  2
>
> MODE OF CALC=RELA unit=ang
>
>   11.095785 11.090240 11.090240 90.00 90.00 90.00
>
> Then I set the lattice parameters back to the cubic lattice
>
> F   LATTICE,NONEQUIV.ATOMS:  2
>
> MODE OF CALC=RELA unit=ang
>
>   11.090240 11.090240 11.090240 90.00 90.00 90.00
>
> and rerun (x dstart). This allows me to preserve the symmetry of a
> distorted structure (see the structure file below).
>
> Next, I run SCF (run_lapw -ec 0.1 -cc 0.0001) and optics with
> 20x20x20 k-mesh. The results for Re and Im parts of the dielectric
> constant are here:
>
> [oleg@feynman InP-w2k]$ head InP-w2k.epsilon
> #
>
> # Lorentzian broadening with gamma= 0.10  [eV]
> # Im(epsilon) shifted by   0.7860   [eV]
> # No intraband contributions added
> #
> # Energy [eV] Re_eps_xx Im_eps_xx Re_eps_yy Im_eps_yy
> #
> 0.013610  0.940850E+01  0.988634E-01  0.947674E+01  0.100908E+00
> 0.040820  0.940928E+01  0.100340E+00  0.947756E+01  0.102453E+00
> 0.068030  0.941084E+01  0.101855E+00  0.947919E+01  0.104042E+00
>
> It seems that the symmetry is broken, which causes later problems with
> opto-elastic coefficients as change of 0.07 in the second decimal point
> of Re_eps for such a small strain is too much.
>
> Once again, there are no problems when the strain tensor does not break
> the zinc-blend cubic symmetry.
>
> Any thoughts are highly appreciated.
>
>
> Thank you in advance
> Oleg
>
> --
> Oleg Rubel (PhD, PEng)
> Department of Materials Science and Engineering
> McMaster University
> JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
> Email: rub...@mcmaster.ca
> Tel: +1-905-525-9140, ext. 24094
> Web: https://urldefense.proofpoint.com/v2/url?u=http-3A__
> olegrubel.mcmaster.ca=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNX
> t_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=WpMS0L_
> jtI19kiPXo_QJrB9iBMQX1L9TeNePUM_x2Lw=YKfgMS8xLL_yM_B62Rds1s_
> GApfimaNcCR8kQSU2LLw=
>
> P.S. I run WIEN2k_16.1 (Release 11/17/2016). Our main cluster is down
> for maintenance, so I was not able to check with the newest version of
> Wien2k.
>
> P.P.S. Here is the cubic structure file with a distorted symmetry that I
> run to get the data.
>
> InP
>
> F   LATTICE,NONEQUIV.ATOMS:  2
>
> MODE OF CALC=RELA unit=ang
>
>   11.090240 11.090240 11.090240 90.00 90.00 90.00
>
> ATOM  -1: X=0. Y=0. Z=0.
>MULT= 1  ISPLIT=-2
> In NPT=  781  R0=0.1000 RMT=2.   Z: 49.000
>
> LOCAL ROT MATRIX:0.000 0.000 1.000
>   1.000 0.000 0.000
>   0.000 1.000 0.000
> ATOM  -2: X=0.2500 Y=0.2500 Z=0.2500
>MULT= 1  ISPLIT=-2
> P  NPT=  781  R0=0.0001 RMT=2.   Z: 15.000
>
> 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 0-1 0.
>   0-1 0 0.
> 2
> -1 0 0 0.
>   0 1 0 0.
>   0 0-1 0.
> 3
> -1 0 0 0.
>   0 0 1 0.
>   0-1 0 0.
> 4
> -1 0 0 0.
>   0 0-1 0.
>   0 1 0 0.
> 5
> -1 0 0 0.
>   0-1 0 0.
>   0 0 1 0.
> 6
>   1 0 0 0.
>   0 0 1 0.
>   0 1 0 0.
> 7
>   1 0 0 0.
>   0 1 0 0.
>   0 0 1 0.
> 8
>