date:20171105

Re: [Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions

2017-11-05 Thread Fecher, Gerhard

You may like to read
 http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf
that contains some notes by Georg K. H. Madsen and Pavel Novac on constrained 
LDA for those parameters

Ciao
Gerhard

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


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

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von YEUNG, Yau 
Yuen [SES] [yyye...@eduhk.hk]
Gesendet: Montag, 6. November 2017 02:39
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] Calculations of Slater parameters (or Slater integrals) for 
open-shell (3d or 4f) ions

Dear Wien2k Users,
I just wonder if anyone has ever used the Wien2k package to calculate 
the  Slater parameters (or Slater integrals) for the electrostatic repulsion 
between open-shell electrons of either 3d or 4f ions in a crystal.  There 
exists the famous Cowan code for those calculations in the free-ion form (or in 
gaseous state). Prof. Novak has already provided a novel method to employ the 
Wien2k to calculate the crystal field parameters for the f-shell ions but not 
for the Slater parameters.  If anyone has a kind of experience, methods or 
references to calculate the Slater parameters for open shell electrons of 3d/4f 
ions in crystals, please kindly share with me.

With best wishes,

Yau-yuen YEUNG



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Re: [Wien] WARNING During SCF Calculations

2017-11-05 Thread sandeep Kumar

Dear Dr. Gavin Abo and WIEN2k users,

Thank you very much for your suggestions. I compile siteconfigure as you
suggested and I found there was no error during SCF calculations.  I used
RKmax = 7.0 but I got it 6.99. Is it correct now?

:RKM: MATRIX SIZE 16869LOs:1064  RKM= 6.99  WEIGHT= 1.00  PGR:


Thanks
Sandeep Kumar


-- 
Dr. Sandeep Kumar, Post-doc
Department of Chemistry,
The Lise Meitner-Minerva Center for Computational Quantum Chemistry &
The Institute for Nanotechnology and Advanced Materials,
Bar-Ilan University, Ramat-Gan 52900, Israel
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[Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions

2017-11-05 Thread YEUNG, Yau Yuen [SES]

Dear Wien2k Users,
I just wonder if anyone has ever used the Wien2k package to calculate 
the  Slater parameters (or Slater integrals) for the electrostatic repulsion 
between open-shell electrons of either 3d or 4f ions in a crystal.  There 
exists the famous Cowan code for those calculations in the free-ion form (or in 
gaseous state). Prof. Novak has already provided a novel method to employ the 
Wien2k to calculate the crystal field parameters for the f-shell ions but not 
for the Slater parameters.  If anyone has a kind of experience, methods or 
references to calculate the Slater parameters for open shell electrons of 3d/4f 
ions in crystals, please kindly share with me.

With best wishes,

Yau-yuen YEUNG



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(QS World University Rankings by Subject 2017)
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Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX

2017-11-05 Thread Lyudmila Dobysheva

 Nov 2017, 22:52 +04:00 from chin Sabsu :
> My default NMATMAX (NUM) was 19000 (6000) I increased NMATMAX (NUM) up to 
> 25000 (8000) but still getting the same warning.

Show RKM parameter before and after recompilation (for 19000 and for 25000). 
This line:
 RKM: MATRIX SIZE 13387 LOs: 1064 RKM= 6.43 WEIGHTS= 1.00 PGR:

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

2017-11-05 Thread chin Sabsu

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

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

Please help me.
Cell size is 15Ang x 18 Ang with one k-point.
Thanks in Advance!
RegardsChin
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Re: [Wien] WARNING During SCF Calculations

2017-11-05 Thread Gavin Abo


How did you recompile?

Using sitconfig:

username@computername:~/Desktop$ cd $WIENROOT
username@computername:~/WIEN2k$ ./siteconfig

   *
   *    W I E N    *
   *  site configuration   *
   *
...
  D   Dimension Parameters
...

  Selection: D

***
   *  (Re-)Dimension parameters  *
***

...

    Change parameters in:

    1   lapw1  (e.g. NMATMAX, NUME)
    A   all programs (usually not necessary)

    Q   to quit

 Selection: A
  PARAMETER  (NMATMAX=   19000)
  PARAMETER  (NUME=   6000)

Which parameter to change? (q to quit): NMATMAX


 set value for NMATMAX=4
...

The present values are:
  PARAMETER  (NMATMAX=   4)
  PARAMETER  (NUME=   6000)

    Change parameters in:

    1   lapw1  (e.g. NMATMAX, NUME)
    A   all programs (usually not necessary)

    Q   to quit

 Selection: Q

*
   *    W I E N    *
   *  site configuration   *
   *

...
  R   Compile/Recompile
...

  Selection: R

***
   *  Compile/Recompile programs *
***

 M   Compile programs with modified parameters
 A   Compile all programs
 S   Select program

 Q   Quit

 Selection: M

...
Compile time errors (if any) were:
   <- Should be 
blank lines here showing no compiler errors.


Check file   compile.msg   in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.

or do navigate to the lapw1 directory and do:

username@computername:~/Desktop$ cd $WIENROOT/SRC_lapw1
username@computername:~/WIEN2k/SRC_lapw1$ make clean
username@computername:~/WIEN2k/SRC_lapw1$ make all
username@computername:~/WIEN2k/SRC_lapw1$ cp lapw1 lapw1c lapw1_mpi 
lapw1c_mpi ..


Are there WIEN2k installation files at more than one location on your 
system?  Is the system using the one you expect?  For example, maybe do:


username@computername:~/Desktop$ which lapw1

Does the output show it pointing your lapw1 file or to a different one 
installed on the cluster?


On 11/5/2017 7:26 AM, sandeep Kumar wrote:

Dear Professor Peter Blaha and WIEN2k users,

According to your suggestion, I have changed NMATMAX value and 
recompile it but still, I am facing the same problem.


These are the details which I have used during installations of  
WIEN2k_17.1 version:


WIEN_2K COMPLIER:

fortran:ifort
c:icc
parallel:mpiifort

WIEN2k_OPTIONS

current:FOPT:-O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
-traceback -assume buffered_io -I$(MKLROOT)/include
current:FPOPT:-O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
-traceback -assume buffered_io -I$(MKLROOT)/include

current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread
current:DPARALLEL:'-DParallel'
current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread 
-lmkl_core -openmp -lpthread

current:FFTWROOT:/home/qnt/sandeep/fftw/
current:FFTW_VERSION:FFTW3
current:FFTW_LIB:lib
current:FFTW_LIBNAME:fftw3
current:LIBXCROOT:/home/qnt/sandeep/libxc/
current:LIBXC_FORTRAN:xcf03
current:LIBXC_LIBNAME:xc
current:SCALAPACKROOT:/opt/intel/composer_xe_2013_sp1.0.080/mkl/lib/
current:SCALAPACK_LIBNAME:mkl_scalapack_lp64
current:BLACSROOT:/opt/intel/composer_xe_2013_sp1.0.080/mkl/lib/
current:BLACS_LIBNAME:mkl_blacs_intelmpi_lp64
current:ELPAROOT:
current:ELPA_VERSION:
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
current:CORES_PER_NODE:1
current:MKL_TARGET_ARCH:intel64


 $WIENROOT/SRC_lapw1/param.inc:

!
!     Constant parameter definition
!
      INTEGER            LMAX,  LMMX, LOMAX, restrict_output
      INTEGER            NATO, NDIF,  NKPTSTART, NMATMAX,  NRAD
      INTEGER            NSYM, NUME,NVEC1, NVEC2, NVEC3
      INTEGER NWAV,NMATIT,NUMEIT,HB,NMATBL,nloat
      PARAMETER          (LMAX=   13)
      PARAMETER          (LMMX=  120)
      PARAMETER          (LOMAX=   3)
      PARAMETER          (NKPTSTART= 100)
      PARAMETER          (NMATMAX=   4)
      PARAMETER          (NRAD=  881)
      PARAMETER          (NSYM=   48)
      PARAMETER          (NUME=   8000)
      PARAMETER          (NVEC1=  35)
      PARAMETER          (NVEC2=  35)
      PARAMETER          (NVEC3=   95)
!      PARAMETER          (nloat= 60)      !  should be 3 for only one LO
      PARAMETER

Re: [Wien] WARNING During SCF Calculations

2017-11-05 Thread sandeep Kumar

Dear Professor Peter Blaha and WIEN2k users,

According to your suggestion, I have changed NMATMAX value and recompile it
but still, I am facing the same problem.

These are the details which I have used during installations of
WIEN2k_17.1 version:

WIEN_2K COMPLIER:

fortran:ifort
c:icc
parallel:mpiifort

WIEN2k_OPTIONS

current:FOPT:-O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
-traceback -assume buffered_io -I$(MKLROOT)/include
current:FPOPT:-O1 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
-traceback -assume buffered_io -I$(MKLROOT)/include
current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread
current:DPARALLEL:'-DParallel'
current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread
-lmkl_core -openmp -lpthread
current:FFTWROOT:/home/qnt/sandeep/fftw/
current:FFTW_VERSION:FFTW3
current:FFTW_LIB:lib
current:FFTW_LIBNAME:fftw3
current:LIBXCROOT:/home/qnt/sandeep/libxc/
current:LIBXC_FORTRAN:xcf03
current:LIBXC_LIBNAME:xc
current:SCALAPACKROOT:/opt/intel/composer_xe_2013_sp1.0.080/mkl/lib/
current:SCALAPACK_LIBNAME:mkl_scalapack_lp64
current:BLACSROOT:/opt/intel/composer_xe_2013_sp1.0.080/mkl/lib/
current:BLACS_LIBNAME:mkl_blacs_intelmpi_lp64
current:ELPAROOT:
current:ELPA_VERSION:
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
current:CORES_PER_NODE:1
current:MKL_TARGET_ARCH:intel64


 $WIENROOT/SRC_lapw1/param.inc:

!
! Constant parameter definition
!
  INTEGERLMAX,  LMMX, LOMAX, restrict_output
  INTEGERNATO, NDIF,  NKPTSTART, NMATMAX,  NRAD
  INTEGERNSYM, NUME,NVEC1, NVEC2, NVEC3
  INTEGERNWAV,NMATIT,NUMEIT,HB,NMATBL,nloat
  PARAMETER  (LMAX=   13)
  PARAMETER  (LMMX=  120)
  PARAMETER  (LOMAX=   3)
  PARAMETER  (NKPTSTART= 100)
  PARAMETER  (NMATMAX=   4)
  PARAMETER  (NRAD=  881)
  PARAMETER  (NSYM=   48)
  PARAMETER  (NUME=   8000)
  PARAMETER  (NVEC1=  35)
  PARAMETER  (NVEC2=  35)
  PARAMETER  (NVEC3=   95)
!  PARAMETER  (nloat= 60)  !  should be 3 for only one LO
  PARAMETER  (RESTRICT_OUTPUT= ) ! 1 for mpi with less
output-files
~
I have also got the file parallel_option which has the contains below:

setenv TASKSET "no"
if ( ! $?USE_REMOTE ) setenv USE_REMOTE 0
if ( ! $?MPI_REMOTE ) setenv MPI_REMOTE 0
setenv WIEN_GRANULARITY 1
setenv DELAY 0.1
setenv SLEEPY 1
setenv WIEN_MPIRUN "mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_"
setenv CORES_PER_NODE 1
~

Our cluster memory is 132 GB. We have 33 compute nodes and 592 compute
cores.

Please correct me if I am wrong in terms of parallel installation as well
as NMATMAX. Please suggest me so that I could get rid of this problem. I
would be thankful.

Thanks

Sandeep Kumar





-- 
Dr. Sandeep Kumar, Post-doc
Department of Chemistry,
The Lise Meitner-Minerva Center for Computational Quantum Chemistry &
The Institute for Nanotechnology and Advanced Materials,
Bar-Ilan University, Ramat-Gan 52900, Israel
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Re: [Wien] error in dstart

2017-11-05 Thread Gavin Abo

Seems a bit odd.  Usually, if you see that error, it first occurs 
earlier during initialization (i.e., dstart in init_lapw) or during a 
lapw step during the scf calculation [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04721.html 
].


It depends a bit on how you configure and use your system.

First, I would check that the libmkl_intel_lp64.so exists in my Intel 
ifort installation:
username@computername:~/Desktop$ ls -l 
/opt/intel/mkl/lib/intel64/libmkl_intel_lp64.so
-rwxr-xr-x 1 root root 6797610 Oct 11  2013 
/opt/intel/mkl/lib/intel64/libmkl_intel_lp64.so


Next, I would locate where my compilervars.sh exists in my Intel ifort 
installation:


username@computername:~/Desktop$ ls -l /opt/intel/bin/compilervars.sh
lrwxrwxrwx 1 root root 33 Feb 20  2016 /opt/intel/bin/compilervars.sh -> 
../composerxe/bin/compilervars.sh


Then, I would check if my source line exists and is correct in my 
.bashrc file [ 
https://software.intel.com/en-us/articles/setting-up-the-build-environment-for-using-intel-c-or-fortran-compilers 
]:


username@computername:~/Desktop$ grep "compilervars.sh" ~/.bashrc
source /opt/intel/bin/compilervars.sh intel64

Note: The above paths might be different and could change depending on 
the Intel ifort version you are using and were you set it to be installed.


There might be a few old systems out there were the .bashrc doesn't 
work, such that a conf file might need to be used instead [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08016.html 
].


Following that, I would close and open a new terminal, or restart the 
system, to reload the new .bashrc settings [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16577.html 
].


If using a queuing system, I would check the queuing system's 
documentation and internet to see if my job script needs anything 
special to propagate my environmental variables out to the nodes. For 
example, PBS might need a directive command added to the job script [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16338.html 
]: #PBS -V


If using w2web, I would either kill w2web, or restart the system, then 
execute w2web again to reload the new .bashrc settings for it [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07979.html 
].


Another possible solution should be to use static instead of dynamic 
linking:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08510.html
http://www.ghfecher.de/Fecher_CompileIntel.pdf
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16548.html

However, this currently may be more difficult to do with the latest 
WIEN2k 17.1 version:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16669.html

On 11/5/2017 1:39 AM, Sri Muralikrishna Molli, Physics, SSSIHL wrote:

Dear All

While running a band structure calculation, I got the following error:

/dstart: error while loading shared libraries: libmkl_intel_lp64.so: 
cannot open shared object file: No such file or directory/


Could someone help me to resolve this issue?

Thanks and Regards

Muralikrishna M
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Re: [Wien] open shell case [Si and Ge]

2017-11-05 Thread chin Sabsu

 Dear Sir,

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


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

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

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

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



regardsChin


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[Wien] error in dstart

2017-11-05 Thread Sri Muralikrishna Molli, Physics, SSSIHL

Dear All

While running a band structure calculation, I got the following error:

*dstart: error while loading shared libraries: libmkl_intel_lp64.so: cannot
open shared object file: No such file or directory*

Could someone help me to resolve this issue?

Thanks and Regards

Muralikrishna M
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Re: [Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions

Re: [Wien] WARNING During SCF Calculations

[Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions

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

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

Re: [Wien] WARNING During SCF Calculations

Re: [Wien] WARNING During SCF Calculations

Re: [Wien] error in dstart

Re: [Wien] open shell case [Si and Ge]

[Wien] error in dstart

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