Re: [Wien] Reg: Parity determination using x irrep

[Mikhail Nestoklon]

In WIEN2k, the non-symmorphic spaceroups are not implemented.

Normally, it is not a big problem. For instance, in Si (O_h^7 group) if you DO 
NOT neglect spin there is only one irreducible representation in X point and 
you have no problem at all (See Bir Pikus "Symmetry and strain-induced effects 
in semiconductors"  § 23 pp216-218). If you want to neglect spin in Si or 
consider even more complex case, in most cases you most likely may extract 
information about symmetry in problem point by tracing the symmetry near this 
point (case of Si may be found in Bir Pikus book, p.222, 3rd block of 
equations). But WIEN2k is not able to do this automatically.


>Dear all, 
>
>I am trying to determine the parity of wavefunction at particular k points 
>(TRIM points), using x irrep.  At Gamma point i could see the irreducible 
>representation successfully for each band, but for some point like (0.5, 0, 0) 
> i am facing problem, 
>  instead of showing each band details it is written that ' WILL BE 
>IMPLEMENTED'. 
>Please help me in this regard.  My system has inversion symmetry. 
>Thank you
>
>Sreeparvathy P. C
>Research scholar 
>IIT Hyderabad
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-- 
Mikhail Nestoklon
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Re: [Wien] Problem with prepare_xsf_lapw

[Laurence Marks]

I cannot remember if Fabien posted a patch, but there are (many) problems
with this script if you run it on too many parallel nodes, I don't think
you can use more than a few. I think this has already come up on the list.

---
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 Oct 10, 2017 21:53, "Gavin Abo"  wrote:

> I suspect that the LAPW0 error comes first before the case.rho_74 error.
> However, I could be wrong as I'm not that familiar with the nlvdw
> calculations.
>
> It would help a little to know where those error appear.  The standard
> output/error file from the job?
>
> R2V files not present, which are required for mBJ or NLvdW => I think this
> indicates that it cannot find the file case.r2v_nlvdw.
>
> What does your case.innlvdw look like?  Do you have the "calculation of
> the potential (T or F)" line set to T.  If it set to T, I think it looks
> for case.r2v_nlvdw.  If you have it set, to F, it might look for case.r2v
> or case.r2v_grr instead.  If it cannot find this file, maybe it causes this
> error.
>
> 16  LAPW0-Error. Check file lapw0.error and case.output0*. => Did you
> check lapw0.error and case.output files as it says; any warning, error, or
> something odd (NaN, *, etc.) in them?
>
> What about the case.dayfile?  Is there any "input conversion error" for
> case.r2v_nlvdw like in the post at the following link:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16383.html
> 
> On 10/10/2017 9:09 AM, Luigi Maduro - TNW wrote:
>
> Dear WIEN2k users,
>
>
>
> I am running WIEN2k 17.1 on Beowulf style clusters with a CentOS 7 Linux
> system. I am using WIEN2k to get optical properties of MoS2 using the
> non-local van der Waals functionals in WIEN2k 17.1.
>
> I am using a 2x2x1 supercell with Rkmax=6.5 and 1 kpoint under the
> influence of the optB88-vdW functional. I have no problems when running the
> code in sequential mode.
>
> Whenever I try to use parallel computation the code crashes. In order to
> manage jobs the clusters use the Torque (PBS implementation) queue manager.
> I have written a bash script (similar to the one in the FAQ page) to append
> the nodes in the .machines file. In the calculations I am using 1 node and
> 20 processors. Whenever I use the –nlvdw switch in the run_lapw command the
> script crashes. I get the following error:
>
>
>
> Traceback (most recent call last):
>
>   File "/home/WIEN2k_2/prepare_xsf_lapw", line 360, in 
>
> write_xsf_grid(xcrzeilen, gridmatrix)
>
>   File "/home/WIEN2k_2/prepare_xsf_lapw", line 299, in write_xsf_grid
>
> rho = open(os.path.basename(os.getcwd())+".rho_"+str(i+1),"r")
>
> IOError: [Errno 2] No such file or directory: 'case.rho_74'
>
> NLVDW END (case.inxsf created)
>
> [1]Done  mpirun -np 20 -machinefile
> .machinenlvdw /home/WIEN2k_2/nlvdw_mpi nlvdw.def >> .time00
>
> Child with myid of   19  has an error
>
> 'LAPW0' - R2V files not present, which are required for mBJ or NLvdW
>
>   19  LAPW0-Error. Check file lapw0.error and case.output0*.
>
> application called MPI_Abort(MPI_COMM_WORLD, 1714408384) - process 19
>
> Child with myid of   16  has an error
>
> 'LAPW0' - R2V files not present, which are required for mBJ or NLvdW
>
>   16  LAPW0-Error. Check file lapw0.error and case.output0*.
>
> Child with myid of   18  has an error
>
> 'LAPW0' - R2V files not present, which are required for mBJ or NLvdW
>
>   18  LAPW0-Error. Check file lapw0.error and case.output0*.
>
> Child with myid of   12  has an error
>
> 'LAPW0' - R2V files not present, which are required for mBJ or NLvdW
>
>   12  LAPW0-Error. Check file lapw0.error and case.output0*.
>
> Child with myid of   15  has an error
>
> 'LAPW0' - R2V files not present, which are required for mBJ or NLvdW
>
>   15  LAPW0-Error. Check file lapw0.error and case.output0*.
>
> Child with myid of   17  has an error
>
> 'LAPW0' - R2V files not present, which are required for mBJ or NLvdW
>
>   17  LAPW0-Error. Check file lapw0.error and case.output0*.
>
> Child with myid of   13  has an error
>
> 'LAPW0' - R2V files not present, which are required for mBJ or NLvdW
>
>   13  LAPW0-Error. Check file lapw0.error and case.output0*.
>
> application called MPI_Abort(MPI_COMM_WORLD, -1249474368) - process 16
>
> application 

Re: [Wien] static linking of ifort-libraries

[Gavin Abo]

See the Intel MKL Link Line Advisor:

https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor

In the "Select dynamic or static linking" drop down box, you could 
select "Static" instead of "Dynamic".


On 10/10/2017 10:20 AM, Nacir GUECHI wrote:

Dear wien2k users,
I want to install wien2k-17 version with static linking of all 
libraries. so, how set *compiler options*, *Linker Flags*, 
*Preprocessor flags* and *R_LIBS (**LAPACK+BLAS*) ?

-
i used for dynamic compilation ifort and icc  (version 15) with the 
following settings:


*O   Compiler options*: -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip 
-DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include

*L   Linker Flags*: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread
*P   Preprocessor flags* '-DParallel'
*R   R_LIBS (LAPACK+BLAS)*: -lmkl_lapack95_lp64 -lmkl_intel_lp64 
-lmkl_intel_thread -lmkl_core -openmp -lpthread

-

Best regards;
N. GUECHI
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Re: [Wien] Problem with prepare_xsf_lapw

[Gavin Abo]

I suspect that the LAPW0 error comes first before the case.rho_74 
error.  However, I could be wrong as I'm not that familiar with the 
nlvdw calculations.


It would help a little to know where those error appear.  The standard 
output/error file from the job?


R2V files not present, which are required for mBJ or NLvdW => I think 
this indicates that it cannot find the file case.r2v_nlvdw.


What does your case.innlvdw look like?  Do you have the "calculation of 
the potential (T or F)" line set to T.  If it set to T, I think it looks 
for case.r2v_nlvdw.  If you have it set, to F, it might look for 
case.r2v or case.r2v_grr instead.  If it cannot find this file, maybe it 
causes this error.


16  LAPW0-Error. Check file lapw0.error and case.output0*. => Did you 
check lapw0.error and case.output files as it says; any warning, error, 
or something odd (NaN, *, etc.) in them?


What about the case.dayfile?  Is there any "input conversion error" for 
case.r2v_nlvdw like in the post at the following link:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16383.html

On 10/10/2017 9:09 AM, Luigi Maduro - TNW wrote:


Dear WIEN2k users,

I am running WIEN2k 17.1 on Beowulf style clusters with a CentOS 7 
Linux system. I am using WIEN2k to get optical properties of MoS2 
using the non-local van der Waals functionals in WIEN2k 17.1.


I am using a 2x2x1 supercell with Rkmax=6.5 and 1 kpoint under the 
influence of the optB88-vdW functional. I have no problems when 
running the code in sequential mode.


Whenever I try to use parallel computation the code crashes. In order 
to manage jobs the clusters use the Torque (PBS implementation) queue 
manager. I have written a bash script (similar to the one in the FAQ 
page) to append the nodes in the .machines file. In the calculations I 
am using 1 node and 20 processors. Whenever I use the –nlvdw switch in 
the run_lapw command the script crashes. I get the following error:


Traceback (most recent call last):

  File "/home/WIEN2k_2/prepare_xsf_lapw", line 360, in 

    write_xsf_grid(xcrzeilen, gridmatrix)

  File "/home/WIEN2k_2/prepare_xsf_lapw", line 299, in write_xsf_grid

    rho = open(os.path.basename(os.getcwd())+".rho_"+str(i+1),"r")

IOError: [Errno 2] No such file or directory: 'case.rho_74'

NLVDW END (case.inxsf created)

[1] Done  mpirun -np 20 -machinefile 
.machinenlvdw /home/WIEN2k_2/nlvdw_mpi nlvdw.def >> .time00


Child with myid of   19 has an error

'LAPW0' - R2V files not present, which are required for mBJ or NLvdW

  19  LAPW0-Error. Check file lapw0.error and case.output0*.

application called MPI_Abort(MPI_COMM_WORLD, 1714408384) - process 19

Child with myid of   16 has an error

'LAPW0' - R2V files not present, which are required for mBJ or NLvdW

  16  LAPW0-Error. Check file lapw0.error and case.output0*.

Child with myid of   18 has an error

'LAPW0' - R2V files not present, which are required for mBJ or NLvdW

  18  LAPW0-Error. Check file lapw0.error and case.output0*.

Child with myid of   12 has an error

'LAPW0' - R2V files not present, which are required for mBJ or NLvdW

  12  LAPW0-Error. Check file lapw0.error and case.output0*.

Child with myid of   15 has an error

'LAPW0' - R2V files not present, which are required for mBJ or NLvdW

  15  LAPW0-Error. Check file lapw0.error and case.output0*.

Child with myid of   17 has an error

'LAPW0' - R2V files not present, which are required for mBJ or NLvdW

  17  LAPW0-Error. Check file lapw0.error and case.output0*.

Child with myid of   13 has an error

'LAPW0' - R2V files not present, which are required for mBJ or NLvdW

  13  LAPW0-Error. Check file lapw0.error and case.output0*.

application called MPI_Abort(MPI_COMM_WORLD, -1249474368) - process 16

application called MPI_Abort(MPI_COMM_WORLD, -1730723776) - process 12

application called MPI_Abort(MPI_COMM_WORLD, 58291520) - process 18

Child with myid of   14 has an error

'LAPW0' - R2V files not present, which are required for mBJ or NLvdW

  14  LAPW0-Error. Check file lapw0.error and case.output0*.

I noticed that there is indeed no case.rho_74 file. Additionally the 
files case.tmp_74, case.output5_74, and case.rho_onedim_74 are missing.


However, the files case.def_74, case.in5_74 are in the directory where 
I am doing my calculation. I think there might be something missing in 
the prepare_xsf_lapw file, but I cannot seem to correct the problem. I 
cannot find anything related to the problems I  am having with 
prepare_xsf_lapw in the mailing list.


Any help is appreciated!
Regards,

Luigi Maduro

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[Wien] static linking of ifort-libraries

[Nacir GUECHI]

Dear wien2k users,I want to install wien2k-17 version with static linking of 
all libraries. so, how set compiler options, Linker Flags, Preprocessor flags 
and R_LIBS (LAPACK+BLAS) ?-i used for dynamic 
compilation ifort and icc  (version 15) with the following settings:
O   Compiler options:    -O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
-traceback -assume buffered_io -I$(MKLROOT)/include
  L   Linker Flags:  $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread
  P   Preprocessor flags   '-DParallel'
  R   R_LIBS (LAPACK+BLAS):    -lmkl_lapack95_lp64 -lmkl_intel_lp64 
-lmkl_intel_thread -lmkl_core -openmp -lpthread-

Best regards;N. GUECHI



 
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[Wien] Problem with prepare_xsf_lapw

[Luigi Maduro - TNW]

Dear WIEN2k users,

I am running WIEN2k 17.1 on Beowulf style clusters with a CentOS 7 Linux 
system. I am using WIEN2k to get optical properties of MoS2 using the non-local 
van der Waals functionals in WIEN2k 17.1.
I am using a 2x2x1 supercell with Rkmax=6.5 and 1 kpoint under the influence of 
the optB88-vdW functional. I have no problems when running the code in 
sequential mode.
Whenever I try to use parallel computation the code crashes. In order to manage 
jobs the clusters use the Torque (PBS implementation) queue manager. I have 
written a bash script (similar to the one in the FAQ page) to append the nodes 
in the .machines file. In the calculations I am using 1 node and 20 processors. 
Whenever I use the -nlvdw switch in the run_lapw command the script crashes. I 
get the following error:

Traceback (most recent call last):
  File "/home/WIEN2k_2/prepare_xsf_lapw", line 360, in 
write_xsf_grid(xcrzeilen, gridmatrix)
  File "/home/WIEN2k_2/prepare_xsf_lapw", line 299, in write_xsf_grid
rho = open(os.path.basename(os.getcwd())+".rho_"+str(i+1),"r")
IOError: [Errno 2] No such file or directory: 'case.rho_74'
NLVDW END (case.inxsf created)
[1]Done  mpirun -np 20 -machinefile .machinenlvdw 
/home/WIEN2k_2/nlvdw_mpi nlvdw.def >> .time00
Child with myid of   19  has an error
'LAPW0' - R2V files not present, which are required for mBJ or NLvdW
  19  LAPW0-Error. Check file lapw0.error and case.output0*.
application called MPI_Abort(MPI_COMM_WORLD, 1714408384) - process 19
Child with myid of   16  has an error
'LAPW0' - R2V files not present, which are required for mBJ or NLvdW
  16  LAPW0-Error. Check file lapw0.error and case.output0*.
Child with myid of   18  has an error
'LAPW0' - R2V files not present, which are required for mBJ or NLvdW
  18  LAPW0-Error. Check file lapw0.error and case.output0*.
Child with myid of   12  has an error
'LAPW0' - R2V files not present, which are required for mBJ or NLvdW
  12  LAPW0-Error. Check file lapw0.error and case.output0*.
Child with myid of   15  has an error
'LAPW0' - R2V files not present, which are required for mBJ or NLvdW
  15  LAPW0-Error. Check file lapw0.error and case.output0*.
Child with myid of   17  has an error
'LAPW0' - R2V files not present, which are required for mBJ or NLvdW
  17  LAPW0-Error. Check file lapw0.error and case.output0*.
Child with myid of   13  has an error
'LAPW0' - R2V files not present, which are required for mBJ or NLvdW
  13  LAPW0-Error. Check file lapw0.error and case.output0*.
application called MPI_Abort(MPI_COMM_WORLD, -1249474368) - process 16
application called MPI_Abort(MPI_COMM_WORLD, -1730723776) - process 12
application called MPI_Abort(MPI_COMM_WORLD, 58291520) - process 18
Child with myid of   14  has an error
'LAPW0' - R2V files not present, which are required for mBJ or NLvdW
  14  LAPW0-Error. Check file lapw0.error and case.output0*.



I noticed that there is indeed no case.rho_74 file. Additionally the files 
case.tmp_74, case.output5_74, and case.rho_onedim_74 are missing.
However, the files case.def_74, case.in5_74 are in the directory where I am 
doing my calculation. I think there might be something missing in the 
prepare_xsf_lapw file, but I cannot seem to correct the problem. I cannot find 
anything related to the problems I  am having with prepare_xsf_lapw in the 
mailing list.

Any help is appreciated!
Regards,
Luigi Maduro
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[Wien] Reg: Parity determination using x irrep

[sree parvathy]

Dear all,

I am trying to determine the parity of wavefunction at particular k points
(TRIM points), using x irrep.  At Gamma point i could see the irreducible
representation successfully for each band, but for some point like (0.5, 0,
0)  i am facing problem,
  instead of showing each band details it is written that ' WILL BE
IMPLEMENTED'.
Please help me in this regard.  My system has inversion symmetry.
Thank you

Sreeparvathy P. C
Research scholar
IIT Hyderabad
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