No subject

mpif90 -o lapw0_mpi cputim.o modules.o reallocate.o ainv.o blyp.o charg2.o 
charg3.o charge.o chfac.o chslv.o  corgga.o  cub_xc_back.o corlsd.o
dlu.o drho.o
 dfxhpbe.o dylm.o  efg.o  energy.o errclr.o errflg.o ev92.oev92ex.o
exch.o
 exch17.o exrevpbe.o  fithi.o fxhpbe.o gbass.o gcor.o  gea.o geaex.o 
getfft.o 
 getff1.o gpoint.o  grans.o gtfnam.o hcth.o ifflim.o kcis.o lapw0.o 
latgen.o 
 multfc.o multsu.o outerr.o  pbe1.o pbesol.o poissn.o potfac.o pwxad4.o
pwxad5.o
 qranf.o readstruct.o rean0.o rean1.o rean3.o  rean4.o  rotate.o  rotdef.o
 setff0.o  setff1.o  setfft.o setff2.o seval.o sevald.o sevaldd.o
sevali.o sevalin.o
 sicpbe.o sphbes.o  spline.o srolyl.o stern.o sumfac.o  suml.o th1.o
th2.o vpw91.o
 vresp.o vs98.o vxc15.o vxc16.o vxc17.o vxc24.o  vxc26.o  vxclm2.o
vxcpw2.o vxi35.o
 vxi35a.o workf1.o xcener.o  xcpot.o  xcpot1.o xcpot3.o ykav.o  ylm.o
zfft3d.o
 sicpbe_tpss.o corpbe_tpss.o fx_tpss.o dfxtpss.o rhopw.o b88.o wc05.o
eramps.o
 epot1.o rpbe.o brj.o
 -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
 -L/opt/intel/mkl/10.0.1.014/lib/em64t -L/opt/intel/mkl/10.0.1.014/lib/em64t
 -lmkl_scalapack_lp64 -lmkl_blacs_lp64 -lmkl_core -lmkl_intel_lp64
 -lmkl_solver_lp64_sequential -lmkl_em64t -lmkl_sequential
-lmkl_intel_thread
 -lmkl_lapack -lmkl_cdft -lmkl_cdft_core -lmkl_solver_lp64 -lguide
-lpthread
/usr/local/openmpi-1.2.7/intel/lib/libmpi.so: undefined reference to
`__intel_sse2_strlen'
make[1]: *** [lapw0_mpi] Error 1
make[1]: Leaving directory `/home/kakhaber/WIEN2K_2/SRC_lapw0'
make: *** [para] Error 2

Then I  tried  LDFLAGS: $(FOPT) -L/opt/intel/mkl/10.0.1.014/lib/em64t
-static.
Compilation gives the error:
mpif90 -o lapw0_mpi .
ld: cannot find -lmpi_f90
make[1]: *** [lapw0_mpi] Error 1
make[1]: Leaving directory `/home/kakhaber/WIEN2K_2/SRC_lapw0'
make: *** [para] Error 2

though openmpi-1.2.7/intel/lib contains this library.

I found out from the mailing list that openmpi is problematic for both
compilation and running of the code.
Therefore I decided to try mpich_1.2.5.3 with same mkl 10.0.1.014.
Compilation was successful.
My test run of  a serial version of the program as well as of k-point
parallel version was successful, but the MPI version failed with the error:

Calculating GaAsB2 in /home/kakhaber/wien_work/GaAsB2
on node112 with PID 14329

start (Tue Apr 20 23:07:36 CEST 2010) with lapw0 (40/99 to go)

cycle 1 (Tue Apr 20 23:07:36 CEST 2010) (40/99 to go)

>   lapw0 -p(23:07:36) starting parallel lapw0 at Tue Apr 20
23:07:37 CEST 2010
 .machine1 : 2 processors
node112:1 node110:1

0.044u 0.112s 0:06.38 2.3%0+0k 840+144io 5pf+0w
error: command   /home/kakhaber/WIEN2K_2/lapw0para -c lapw0.def   failed

>   stop error 

My machine file looks as follows:
granularity:1
1:node112 node110
lapw0:node112:1 node110:1

Then I tried the compilation with mvapich-0.9.8-inmtel.
Compilation gives the errors:

Compile time errors (if any) were:
SRC_lapw0/compile.msg:make[1]: *** [lapw0_mpi] Error 1
SRC_lapw0/compile.msg:make: *** [para] Error 2
SRC_lapw1/compile.msg:make[1]: *** [lapw1_mpi] Error 1
SRC_lapw1/compile.msg:make: *** [rp] Error 2
SRC_lapw1/compile.msg:make[1]: *** [lapw1c_mpi] Error 1
SRC_lapw1/compile.msg:make: *** [cp] Error 2
SRC_lapw2/compile.msg:make[1]: *** [lapw2_mpi] Error 1
SRC_lapw2/compile.msg:make: *** [rp] Error 2
SRC_lapw2/compile.msg:make[1]: *** [lapw2c_mpi] Error 1
SRC_lapw2/compile.msg:make: *** [cp] Error 2

mpif90 -o lapw0_mpi ..
ld: cannot find -lmpichf90nc
make[1]: *** [lapw0_mpi] Error 1
make[1]: Leaving directory `/home/kakhaber/WIEN2K_2/SRC_lapw0'
make: *** [para] Error 2

though mvapich-0.9.8-inmtel/lib contains this library.

As a summary, I have two questions:
1) Why the compilation with mpich was successful, while the compilation
with openmpi and mvapich failed?
2) What is the reason of  MPI run-time error in case of installation
with mpich?

I will be thankful  for any  suggestions.

Kakhaber Jandieri

No subject

by the CALL INVA(CB,CB2,IERR)
(subroutine is defined in matrot.f)

I will separate it and do some more checks,
The subroutines have a little bit old-fashioned style,=20
probably they were never changed for a long time and maybe there is somethi=
ng confusing the compiler.
(I also don't like much IMPLICIT statements that are not immediately follow=
ed by NONE)

I forgot yesterday to give a solution,=20
for those that look for a fast solution:
- Don't use -O3 in the FOPT
- or use -O2 (same as using no -Ox switch) for symmetry (change FOPT and re=
compile symmetry only)


Ciao
Gerhard

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tu=
wien.ac.at]" im Auftrag von "Laurence Marks [L-marks at northwestern=
.edu]
Gesendet: Samstag, 12. Juni 2010 16:15
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] IFORT 11.1 and symmetry (2x missing)

Can you try by hand compiling individual routines to see where it is?
I have a suspicion that some versions of ifort 11.1 are overoptimizing
but don't have a way to pin it down, this might.

On Sat, Jun 12, 2010 at 6:14 AM, Gerhard Fecher  wrote=
:
> IFORT 11.1 (.072) may lead to an overoptimization if using -O3 when compi=
ling symmetry.
>
> For spacegroup 119
> I received a "2x missing" warning and the output shows that something goe=
s wrong with the symmetry
> (and it produces an empty structure file)
> It appears in Wien2k versions 9.2 and 10.1 (I did not check for others or=
 different small numers of ifort))
>
> This does not appear for several cubic structures (with or without center=
 of inversion),
> therfore I wonder if there is something specific for the lower symmetries=
 that might be the cause.
>
> The error does not appear for IFORT 11.0(.083) with -O3 (or older Version=
s)
>
> All other parts of Wien run smooth without problems if using -O3
> Note, usually the -mp1 -w -prec_div -pc80 -pad options usually prevent nu=
merical nonsense if using -O3
>
> Has someone an idea whether there are some other new switches (combinatio=
n of switches) that prevent
> other overoptimizations in the numerical parts ?
>
>
> Ciao
> Gerhard
>
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> 
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



--
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.
___
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Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

No subject

for my calculations. I cannot increase the RMT(N) because of overlapping 
spheres and, on the other hand, I cannot decrease the RMT(Ga,P) because of 
charge leakage. 

 

Could somebody advice the solution of this problem?

I will be extremely thankful for any suggestion.

No subject

IF (tau.eq.tauw.and.iint.lt.10) then

.

To something like:

IF (tau.eq.tauw.and.iint.lt.11) then

.

 

Since calculations for the new structure file are much heavier than the last
structure, and we cannot perform many tests to find the source of the error
easily, your help cannot be appreciated only by simple words. 

 

Sincerely yours,

S. Jalali

/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/

Saeid Jalali Asadabadi,

Department of Physics, Faculty of Science,

University of Isfahan (UI), Hezar Gerib Avenue,

81744 Isfahan, Iran.

Phones:

Dep. of Phys.   :+98-0311-793 2435

Office  :+98-0311-793 4176

Fax No.:+98-0311-793 2409

E-mail  :sjalali at phys.ui.ac.ir

   :sjalali at sci.ui.ac.ir

   :sjalali at mailaps.org

:saeid.jalali.asadabadi at gmail.com

:s_jalali_a at yahoo.com

Homepage  :http://sci.ui.ac.ir/~sjalali

www  :http://www.ui.ac.ir

/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/


--=_NextPart_000_000D_01CB763E.F7505CC0
Content-Type: text/html;
charset="us-ascii"
Content-Transfer-Encoding: quoted-printable

http://schemas.microsoft.com/office/2004/12/omml"; =
xmlns=3D"http://www.w3.org/TR/REC-html40";>














Dear Peter,

 

The mbj calculations were well converged for our =
carbon-based
compound with week van der Waals interactions among each clusters in the =
unit
cell.

We doped impurity endohedrally into the carbon-based =
compound. Therefore
the symmetry of the system decreased, and the number of non-equivalent =
atoms
increased. However, the interstitial region has not changed =
substantially. It
almost remains the same as before manipulating impurities. =


For the new structure file the mbj calculation stops with =
the
same error as before even employing the new BRJ subroutine. =


Could reducing the TOL from 1D-6 to 1D-7 fix the problem? =


Or should we change the IF condition on iint? =


From :

IF (tau.eq.tauw.and.iint.lt.10) =
then

…

To something like:

IF (tau.eq.tauw.and.iint.lt.11) =
then

…

 

Since calculations for the new structure file are much =
heavier than
the last structure, and we cannot perform many tests to find the source =
of the
error easily, your help cannot be appreciated only by simple words. =


 

Sincerely yours,

S. Jalali

/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/

Saeid Jalali Asadabadi,

Department of Physics, Faculty of =
Science,

University of Isfahan (UI), Hezar Gerib =
Avenue,

81744 Isfahan, Iran.

Phones:

Dep. of Phys.   :+98-0311-793 =
2435

Office&nbs=
p;
:+98-0311-793 4176

Fax
No.   &nbs=
p;   
:+98-0311-793 2409

E-mail&nbs=
p;
:sjalali at phys.ui.ac.ir

 &nbs=
p; 
&=
nbsp;  :sjalali at sci.ui.ac.ir=


 &nbs=
p;=
;
:sjalali at mailaps.org

 &nbs=
p;=
; 
:saeid.jalali.asadabadi at gmail.com

 &nbs=
p;=
; 
:s_jalali_a at yahoo.com

Homepage&n=
bsp;
:http://sci.ui.ac.ir/~sjalali

www &=
nbsp;   
:http://www.ui.ac.ir

/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/







--=_NextPart_000_000D_01CB763E.F7505CC0--

No subject

> forrtl: severe (24): end-of-file during read, unit 81, file
>=A0 /root/WIEN2k/Alloys/x=3D0.25/GGA/Optimization_SO/Optimization_SO.rsp

> error: command=A0=A0=A0/root/WIEN2010/WIEN10/dstart dstart.def=A0=A0=A0fa=
iled
> forrtl: severe (24): end-of-file during read, unit 81, file
>=A0 /root/WIEN2k/Alloys/x=3D0.25/GGA/Optimization_SO/Optimization_SO.rspup

> error: command=A0=A0=A0/root/WIEN2010/WIEN10/dstart updstart.def=A0=A0=A0=
failed
> forrtl: severe (24): end-of-file during read, unit 81, file
>=A0 /root/WIEN2k/Alloys/x=3D0.25/GGA/Optimization_SO/Optimization_SO.rspdn

Dear Mahmoud,

As your diagnostics shows, there are no files Optimization_SO.rsp,=20
Optimization_SO.rspup, and Optimization_SO.rspdn in your directory.

These files are being done during initialisation by program lstart.
So, do "x lstart" with all the answers you have done during initialisation.

By the way, if, during optimization, you change description of atoms in the=
=20
struct file (Rmt, R0, Npt - parameters of atom description) you should=20
recalculate the rsp-files.

Best wishes
=A0 Lyudmila Dobysheva=20
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax)
E-mail: lyu at otf.pti.udm.ru
=A0 =A0 =A0 =A0 lyuka17 at mail.ru
=A0 =A0 =A0 =A0 lyu at otf.fti.udmurtia.su
http://fti.udm.ru/content/view/25/103/lang,english/
--
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
=0A=0A=0A  
--0-706834215-1289837355=:91740
Content-Type: text/html; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable

Thank you I will try it--- On Mon,=
 11/15/10, Lyudmila V. Dobysheva  wrot=
e:From: Lyudmila V. Dobysheva Subject: Re: [Wien] A problem in volume otimization with =
sin orbit interactionTo: "A Mailing list for WIEN2k users" Date: Monday, November 15, 2010, 9:47 AM=
From 14 Nov 2010 23:08:16 Mahmoud Farout wrote=
:> forrtl: severe (24): end-of-file during read, unit 81, file&g=
t;  /root/WIEN2k/Alloys/x=3D0.25/GGA/Optimization_SO/Optimization_SO.r=
sp> error: command   /root/WIEN2010/WIEN10/dstart=
 dstart.def   failed> forrtl: severe (24): end-of-fil=
e during
 read, unit 81, file>  /root/WIEN2k/Alloys/x=3D0.25/GGA/Optimiz=
ation_SO/Optimization_SO.rspup> error: command   =
/root/WIEN2010/WIEN10/dstart updstart.def   failed> f=
orrtl: severe (24): end-of-file during read, unit 81, file>  /r=
oot/WIEN2k/Alloys/x=3D0.25/GGA/Optimization_SO/Optimization_SO.rspdnDear Mahmoud,As your diagnostics shows, there are no files Optimiz=
ation_SO.rsp, Optimization_SO.rspup, and Optimization_SO.rspdn in your =
directory.These files are being done during initialisation by progr=
am lstart.So, do "x lstart" with all the answers you have done during i=
nitialisation.By the way, if, during optimization, you change descr=
iption of atoms in the struct file (Rmt, R0, Npt - parameters of atom d=
escription) you should recalculate the rsp-files.Best wishes  Lyudmila Dobysheva
 --=
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.426001 Izhevsk=
, ul.Kirova 132RUSSIA--=
Tel.:7(3412) 442118 (home), 218988(office), 250614(=
Fax)E-mail: mailto:lyu at otf.pti.udm.ru" href=3D"/mc/compos=
e?to=3Dlyu at otf.pti.udm.ru">lyu at otf.pti.udm.ru      
&=
nbsp; mailto:lyuka17 at mail.ru" href=3D"/mc/compose?to=3Dlyuka1=
7 at mail.ru">lyuka17 at mail.ru        mailto:lyu at otf.fti.udmurtia.su" href=3D"/mc/compose?to=3Dlyu at 
otf.fti.udmur=
tia.su">lyu at otf.fti.udmurtia.suhttp://fti.udm.ru/content=
/view/25/103/lang,english/" target=3D"_blank">http://fti.udm.ru/content/vie=
w/25/103/lang,english/-=
-___Wien mailing
 listmailto:Wien at zeus.theochem.tuwien.ac.at" href=3D"/mc/=
compose?to=3DWien at zeus.theochem.tuwien.ac.at">Wien at 
zeus.theochem.tuwien.ac.=
athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wie=
n" target=3D"_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wie=
n=0A=0A  
--0-706834215-1289837355=:91740--

No subject

< local rotation matrix >-
New local rotation matrix in global orthogonal system
   new x new y new z
LOCAL ROT MATRIX:   -0.7643046 0.6448554 0.000
 0.6042329 0.7161574 0.3493153
 0.2252578 0.2669833-0.9370053

---< another choice of local rotation matrix >---
New local rotation matrix in global orthogonal system
   new x new y new z
LOCAL ROT MATRIX:0.7643046-0.6448554 0.000
-0.6042329-0.7161574 0.3493153
-0.2252578-0.2669833-0.9370053

(Compared with previous one, newx --> -newx, newy --> -newy)

These two chocies should give same decomposition of d-states into five 
different orbitals. But, qtl gives completely different decomposition 
for these two choices.

The problem only arises when local coordinates are specified in case.inq.
If I modify local rot matrix in case.struct and execute qtl program, 
the problem does not appear.

In my understanding, the problem arises from the definition 
of local rotation matrix  in QTL code. 
When genrating local rot matrix in QTL, column and row are interchanged 
compared with
lapw2 and other program. When I modified QTL code 
and used same defnition  as in lapw2, I got expected results.

Attached file is modified qtlmain.f. (v10.1, tested only for non spin-orbit 
case)

Best regards,
--
National Institute for Materials Science (NIMS)
Computational Materials Science Center (CMSC)
Masao Arai

--Boundary_(ID_mCpo2DQOnEfdFVv6S7Rfrw)
Content-type: text/x-fortran; charset=utf-8; name=qtlmain.f
Content-transfer-encoding: 7BIT
Content-disposition: attachment; filename=qtlmain.f

  PROGRAM QTLMAIN  
! Program QTL calculates atomic-site projected densities of states. 
! For description of program see 'QTL-Technical Report'
  USE param
  USE struct
  USE case
  USE sym2
  USE com
  USE abc
  IMPLICIT REAL*8 (A-H,O-Z)
  complex*16   trmat(-7:7,-7:7),dimag,qtl1(24)
  dimensionrcf(14,14),xx(3),xz(3),acf(14),bcf(14)
  CHARACTER*4  adum
  CHARACTER*5  MODSYM,CHAR
  CHARACTER*10KNAME
  CHARACTER*11 STATUS,FORM  
  CHARACTER*67   ERRMSG
  CHARACTER*80   DEFFN, ERRFN
  CHARACTER*80 FNAME,FNAME1,enefn,enefnd,qtlfn  
  CHARACTER*80 VECFN
  CHARACTER*161TEXT
  REAL*8,ALLOCATABLE  :: qtle(:,:),eb(:),suml(:)
  real*8 qtle1(6144) ! JR: for merging files with 
popmat=88 or 99
  INTEGER,ALLOCATABLE  :: ieband(:),kL1(:) 
  INTEGER  IPROC,popmat,qsplit,symmetrize

  LOGICAL SO,cmplx   
  COMMON /GENER/  BR1(3,3),BR2(3,3) 
  COMMON /RADFU/  RRAD1(NRAD,0:LMAX2),RADE1(NRAD,0:LMAX2), &
  RRAD2(NRAD,0:LMAX2),RADE2(NRAD,0:LMAX2)  
  COMMON /PROC/VECFN(2)
  COMMON /IPROC/   IPROC 
  DIMENSION  S(3),saveiz(3,3)
  DIMENSION xnew(3), ynew(3), znew(3)
  
  DATA  SO /.false./,cmplx /.false./
!---
  dimag=(0.,1.)  
  CALL GTFNAM(DEFFN,ERRFN,IPROC)
  CALL ERRFLG(ERRFN,'Error in QTL')
  nspin1=1
! nspin1=2 changed 5.4.08 PN
  OPEN (1,FILE=DEFFN,STATUS='OLD',ERR=910)
   iso=1
   iso2=1
   10 CONTINUE
 READ (1,*,END=20,ERR=960) IUNIT,FNAME,STATUS,FORM,IRECL
 OPEN (IUNIT,FILE=FNAME,STATUS=STATUS,FORM=FORM,ERR=920)
 if(iunit.eq.9) VECFN(1)=FNAME
 if(iunit.eq.10)  VECFN(2)=FNAME
 if(iunit.eq.18) then
   do i=80,5,-1
 if(fname(i:i).ne.' ') then
   if(fname(i-2:i).eq.'pup') nspin1=2
   if(fname(i-2:i).eq.'pdn') nspin1=2  ! added 10.07.08 PN
!  if(fname(i-2:i).eq.'vsp') nspin1=1  changed 5.4.08 PN
 endif
   enddo
 endif
 if(iunit==31) qtlfn=fname
 if(iunit==59) enefnd=fname
 if(iunit==60) enefn=fname
 if(iunit.eq.7) then
 read(iunit,123,end=12)adum
 123 format(A5)
 cmplx=.true.
 12  continue
 end if
 if(iunit.eq.9) then
   do i=80,1,-1
 if(fname(i:i).ne.' ') then
   if(fname(i-1:i).eq.'so') then
   SO=.true.
   iso=2
   iso2=1
   cmplx=.true.
   endif
! JR:   if(fname(i-3:i).eq.'soup') then
   if((fname(i-3:i).eq.'soup').or.(fname(i-3:i).eq.'sodn')) then
   SO=.true.
   iso=2
   iso2=2
   cmplx=.true.
   endif
 goto 10
 endif
   enddo
 endif
  GOTO 10
   20 CONTINUE
  CLOSE (1)
!.READ STRUCT 
  CALL init_stru

No subject

No subject

One question is why does the code print?
0 EIGENVALUES BELOW THE ENERGY  -12.2
   
i.e. that there are no eigenvalues more than 3Ry below the core separation
energy?

At the bottom of case. scfup I obtain:

Most likely no ghostbands, but adjust Energy-parameters or use -in1ef /
-in1new


:WARN : QTL-B value eq.   4.97  in Band of energy  -8.32610   ATOM=  134
L=  0
:WARN : You should change the E-parameter in case.in1 or use -in1ef /
-in1new switch



   QTL-B VALUE .EQ.5.47621   in Band of energy   -8.32606   ATOM=  134
L=  0

However, from case.outputst I would have thought that the L=0 states of this
phosphorus atom would be in the core? I have attempted adjusting the El
parameters in case. in1 to adjust to this band energy, but the problem
returns at a slightly difference band energy.

In case.in1 for phosphorus I have used:
  0.304  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 10.30  0.000 CONT 1
 1   -8.80  0.001 STOP 1
 0   -0.79  0.002 CONT 1
 0   -10.5  0.000 CONT 1

The default for the L=0 LO was 0.3.

Any help as to whether these s-states are real or how to describe them would
be very helpful.

Many thanks,
David Tompsett.

--0015175cb5083f48d6049de4b11f
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

Dear All,I am performing calculations on slabs of the material LiFe=
PO4 using GGA+U in the latest Wien2k release. To
 perform min_lapw internal parameter optimisation I reduce the RMT's an=
d
 use R=3D1.06 for Phosphorus. This results in a need to reduce the default
 for energy separation of core states to -9.2Ry during lstart. As a=20
result Phosphorus 2p states become part of the valence and need to be=20
treated by a LO. I am having trouble with large QTL-B values regarding=20
the L=3D0 states though.
The energy parameters for phosphorus from case.outputst are:=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 P=A0=A0=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0=A0 RHFS=A0=A0=A0=A0=A0=A0=A0=A0 OCCUPANCY=A0=A0=A0 ENERGY(RY=
D)=A0=A0=A0=A0=A0=A0=A0=A0 (R4)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 (R2)=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 (R)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0=A0=A0 (R-1)=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 (R-3)
=A0 1S=A0=A0=A0=A0=A0 1.000=A0=A0=A0 -1.5314154E+02=A0=A0=A0=A0 5.40205=
20E-04=A0=A0=A0=A0 1.4448157E-02=A0=A0=A0=A0 1.0359168E-01=A0=A0=A0=A0 1.46=
48276E+01=A0 1S=A0=A0=A0=A0=A0 1.000=A0=A0=A0 -1.5311976E+02=A0=A0=A0=
=A0 5.3994095E-04=A0=A0=A0=A0 1.579E-02=A0=A0=A0=A0 1.0357948E-01=A0=A0=
=A0=A0 1.4649640E+01
=A0 2S=A0=A0=A0=A0=A0 1.000=A0=A0=A0 -1.2760822E+01=A0=A0=A0=A0 1.9082408E-=
01=A0=A0=A0=A0 3.2223815E-01=A0=A0=A0=A0 5.1970457E-01=A0=A0=A0=A0 2.824795=
1E+00=A0 2S=A0=A0=A0=A0=A0 1.000=A0=A0=A0 -1.2738260E+01=A0=A0=A0=A0 1.=
8994048E-01=A0=A0=A0=A0 3.2198220E-01=A0=A0=A0=A0 5.1963797E-01=A0=A0=A0=A0=
 2.8236582E+00=A0 2P*=A0=A0=A0=A0 1.000=A0=A0=A0 -9.1715513E+00=A0=A0=
=A0=A0 1.9086915E-01=A0=A0=A0=A0 2.9430623E-01=A0=A0=A0=A0 4.8389989E-01=A0=
=A0=A0=A0 2.7216785E+00
=A0 2P*=A0=A0=A0=A0 1.000=A0=A0=A0 -9.1408359E+00=A0=A0=A0=A0 1.8923948E-01=
=A0=A0=A0=A0 2.9388805E-01=A0=A0=A0=A0 4.8380643E-01=A0=A0=A0=A0 2.7206626E=
+00=A0 2P=A0=A0=A0=A0=A0 2.000=A0=A0=A0 -9.1041258E+00=A0=A0=A0=A0 1.94=
05529E-01=A0=A0=A0=A0 2.9690219E-01=A0=A0=A0=A0 4.8614968E-01=A0=A0=A0=A0 2=
.7052889E+00=A0=A0=A0=A0 6.2902446E+01
=A0 2P=A0=A0=A0=A0=A0 2.000=A0=A0=A0 -9.0735022E+00=A0=A0=A0=A0 1.9234866E-=
01=A0=A0=A0=A0 2.9645480E-01=A0=A0=A0=A0 4.8603999E-01=A0=A0=A0=A0 2.704322=
7E+00=A0=A0=A0=A0 6.2822412E+01=A0 3S=A0=A0=A0=A0=A0 1.000=A0=A0=A0 -1.=
0878541E+00=A0=A0=A0=A0 2.9229783E+01=A0=A0=A0=A0 4.1553776E+00=A0=A0=A0=A0=
 1.8919617E+00=A0=A0=A0=A0 7.2068651E-01
=A0 3S=A0=A0=A0=A0=A0 1.000=A0=A0=A0 -8.8775170E-01=A0=A0=A0=A0 3.1604015E+=
01=A0=A0=A0=A0 4.2438626E+00=A0=A0=A0=A0 1.9036101E+00=A0=A0=A0=A0 7.240207=
9E-01=A0 3P*=A0=A0=A0=A0 1.000=A0=A0=A0 -4.6442261E-01=A0=A0=A0=A0 7.94=
15784E+01=A0=A0=A0=A0 6.4475288E+00=A0=A0=A0=A0 2.3215625E+00=A0=A0=A0=A0 5=
.8248088E-01=A0 3P*=A0=A0=A0=A0 0.000=A0=A0=A0 -2.7621315E-01=A0=A0=A0=
=A0 1.1443191E+02=A0=A0=A0=A0 7.4136855E+00=A0=A0=A0=A0 2.4614687E+00=A0=A0=
=A0=A0 5.6064252E-01
=A0 3P=A0=A0=A0=A0=A0 2.000=A0=A0=A0 -4.6042138E-01=A0=A0=A0=A0 8.0649286E+=
01=A0=A0=A0=A0 6.4959005E+00=A0=A0=A0=A0 2.3301759E+00=A0=A0=A0=A0 5.800522=
7E-01=A0=A0=A0=A0 3.7773200E+00=A0 3P=A0=A0=A0=A0=A0 0.000=A0=A0=A0 -2.=
7242986E-01=A0=A0=A0=A0 1.1708022E+02=A0=A0=A0=A0 7.4892061E+00=A0=A0=A0=A0=
 2.4735418E+00=A0=A0=A0=A0 5.5768379E-01=A0=A0=A0=A0 3.5655831E+00
Examples of the low lying states I find in case.output1up and case.outp=
ut1dn are:From up:=A0=A0=A0=A0 K=3D=A0=A0 0.25000=A0=A0 0.5=A0=
=A0 0.5=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0 MATRIX SI=
ZE 9192=A0 WEIGHT=3D 2.00=A0 PGR:=A0=A0=A0=

No subject

correct and calculated the total Energy in a field along z. The MAE now is
the difference between that value and the one calculated with the field
perpendicular z. So you do a second calculation with that field
orientation. 

And that's where things get tricky: you have to subtract two large numbers
(the total energies) to obtain a number which is especially in your case
VERY small. To see how small express the experimental MAE in Ry, the units
of :ENE in case.scf. You will see how many significant digits you will need
(and, probably, despair). Then be very carefull to converge your
calculations in energy better than that, and  that nothing but the field
direction changes between the two calculations. The catch here is that the
field will most probably lower symmetry and in a different way for the two
directions. From there on, the unit cell, the k-mesh ... change which might
very well change the result of the calculation by such a tiny energy. So
you should do the calculation in supercell where the symmetry is the same
for both field directions.

I hope this helps 

Martin


 

On Wed, 20 Apr 2011 22:13:27 +0400, ?? 

wrote:
> Dear Dr.Blaha and WIEN2K users,
> 
> I'm beginner user of Wien2k. For my scientific job I need to calculate
> Magnetocrystalline Anisotropy energy (MAE) of magnetite Fe3O4. I have
> read "User Guide" and "Orbital package in WIEN" (P.Novak, 2002), but I
> don't understand, how to do this calculations.
> 
> May be, I have to specify my actions step by step.
> 
> 1) After init.calc. I made case.inorb file with external field
> 
> 3 2 0
> BROYD 0.3
> 2 1 2
> 3 1 2
> 9.
> 0. 0. 1.
> 
> 
> 2) Then I ran single program called "orb"
> 
> 3) After that, I ran SCF calculations
> 
> I think, that result of this calculations is in the SCF files. So I
> analysed SCF-files and I saw that total Energy almost the same as one
> in my previous calculations without external field.
> 
> I'll be very pleased if anyone would tell me, what was wrong in my
actions.
> 
> Best regards,
> Irina
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Dr. Martin Pieper
Karl-Franzens University
Experimentalphysik
Universit??tsplatz 5
A-8010 Graz
Austria
Tel. +43-1-58801-13132
+43-316-380-8564

No subject

latest WIEN2k version. Maybe upgrading helps ?



Am 05.06.2011 16:05, schrieb shamik chakrabarti:

Dear Dr. Peter Blaha Sir,

 =A0 =A0 =A0As you have told we have tried the part of the calculations:
 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 x lapw1 -c -up=

 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 x lapw1 -c -dn=

.there is no error, then
 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 x lapw2 -c -qt=
l -up
 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 x lapw2 -c -qt=
l -dn
..again there is no error. Then we went to DOS calculationthere the=
 1st step is x lapw2 -c -qtl -up & we have face no errors...but we have=
 done the same thing for the spin
down case x lapw2 -c -qtl -dn there was an error!!!.the error is as fol=
lows::

 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0Commandline: x lapw2 -dn -qtl -c

Program input is: ""

/usr/local/Wien2K/lapw2c: /opt/intel/mkl/http://10.2.1.017/lib/e=
m64t/libiomp5.so" target=3D"_blank">10.2.1.017/lib/em64t/libiomp5.so &l=
t;http://10.2.1.017/lib/em64t/libiomp5.so"; target=3D"_blank">htt=
p://10.2.1.017/lib/em64t/libiomp5.so>: no version information availa=
ble (required by

/usr/local/Wien2K/lapw2c)

forrtl: severe (39): error during read, unit 10, file /home/sudhir/wien_com=
putes/FeCr1VAl_SP/./FeCr1VAl_SP.vectordn

ImagePCRoutineLineSource

lapw2c005121EDUnknownUnknownUnknown

lapw2c00510CF5UnknownUnknownUnknown

lapw2c004BCC89UnknownUnknownUnknown

lapw2c0047970DUnknownUnknownUnknown

lapw2c00478F5AUnknownUnknownUnknown

lapw2c0049330AUnknownUnknownUnknown

lapw2c0046B1DFread_vec_153read_vec_tmp_.F

lapw2c0044A324l2main_508l2main_tmp_.F

lapw2c0045CF4EMAIN__543lapw2_tmp_.F

lapw2c0040359CUnknownUnknownUnknown

libc.so.6003343E1EA4DUnknownUnknownUnknown

lapw2c00403499UnknownUnknownUnknown

9.000u 1.032s 0:03.35 299.4%0+0k 0+11752io 0pf+0w

error: command/usr/local/Wien2K/lapw2c dnlapw2.deffailed


Sir these we have obtained by following your advice. Looking forward to you=
.


with best regards,

Shamik Chakrabarti



On Sun, Jun 5, 2011 at 11:32 AM, Peter Blaha pblaha at theochem.tuwien.ac.at &l=
t;mailto:mailto:pblaha at theochem.tuwien.ac.at" target=3D"_blank">=
pblaha at theochem.tuwien.ac.at>> wrote:


 =A0 =A0Did you try to repeat part of the calculations ?

 =A0 =A0x lapw1 -up
 =A0 =A0x lapw1 -dn

 =A0 =A0x lapw2 -up -qtl
 =A0 =A0x lapw2 -dn -qtl

 =A0 =A0Am 05.06.2011 06:56, schrieb shamik chakrabarti:

 =A0 =A0 =A0 =A0Dear wien2k users,
 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0We =
have written about this problem before. We are still facing the error. Any =
help in this regard will be very helpful for us.

 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0We have=
 run one spin polarize calculation on FeCrVAl. After completion of SCF cycl=
e when we tried to plot DOS we got the following error message::

 =A0 =A0 =A0 =A0/usr/local/Wien2K/lapw2c: /opt/intel/mkl/10.2.1.017/lib/em64t/li=
biomp5.so http://10.2.1.017/lib/em64t/libiomp5.so> http://10.2.1.15=
/lib/em64t/libiomp5.so>: no version

 =A0 =A0 =A0 =A0information available (required by

 =A0 =A0 =A0 =A0/usr/local/Wien2K/lapw2c)
 =A0 =A0 =A0 =A0forrtl: severe (67): input statement requires too much data=
, unit 10, file /home/sudhir/wien_computes/FeCr1VAl_SP/./FeCr1VAl_SP.vector=
up
 =A0 =A0 =A0 =A0Image =A0 =A0 =A0 =A0 =A0 =A0 =A0PC =A0 =A0 =A0 =A0 =A0 =A0=
 =A0 =A0Routine =A0 =A0 =A0 =A0 =A0 =A0Line =A0 =A0 =A0 =A0Source
 =A0 =A0 =A0 =A0lapw2c =A0 =A0 =A0 =A0 =A0 =A0 005121ED =A0Unknown =
=A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown =A0Unknown
 =A0 =A0 =A0 =A0lapw2c =A0 =A0 =A0 =A0 =A0 =A0 00510CF5 =A0Unknown =
=A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown =A0Unknown
 =A0 =A0 =A0 =A0lapw2c =A0 =A0 =A0 =A0 =A0 =A0 004BCC89 =A0Unknown =
=A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown =A0Unknown
 =A0 =A0 =A0 =A0lapw2c =A0 =A0 =A0 =A0 =A0 =A0 0047970D =A0Unknown =
=A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown =A0Unknown
 =A0 =A0 =A0 =A0lapw2c =A0 =A0 =A0 =A0 =A0 =A0 00478F5A =A0Unknown =
=A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown =A0Unknown
 =A0 =A0 =A0 =A0lapw2c =A0 =A0 =A0 =A0 =A0 =A0 00494377 =A0Unknown =
=A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown =A0Unknown
 =A0 =A0 =A0 =A0lapw2c =A0 =A0 =A0 =A0 =A0 =A0 0049205A =A0Unknown =
=A0 =A0 =A0 =A0 =A0 =A0 =A0 Unknown =A0Unknown
 =A0 =A0 =A0 =A0lapw2c =A0 =A0 =A0 =A0 =A0 =A0 0046B112 =A0read_vec=
_ =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 152 =A0read_vec_tmp_.F
 =A0 =A0 =A0 =A0lapw2c =A0 =A0 =A0 =A0 =A0 =A0 0044A324 =A0l2main_ =
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 508 =A0l2main_tmp_.F
 =A0 =A0 =A0 =A0lapw2c =A0 =A0 =A0 =A0 =A0 =A0 0045CF4E =A0MAIN

No subject

latest WIEN2k version. Maybe upgrading helps ?



Am 05.06.2011 16:05, schrieb shamik chakrabarti:
Dear Dr. Peter Blaha Sir,

 As you have told we have tried the part of the calculations:
  x lapw1 -c -up
  x lapw1 -c -dn
.there is no error, then
  x lapw2 -c -qtl -up
  x lapw2 -c -qtl -dn
..again there is no error. Then we went to DOS calculationthere the=
 1st step is x lapw2 -c -qtl -up & we have face no errors...but we have don=
e the same thing for the spin
down case x lapw2 -c -qtl -dn there was an error!!!.the error is as fol=
lows::

   Commandline: x lapw2 -dn -qtl -c

Program input is: ""

/usr/local/Wien2K/lapw2c: /opt/intel/mkl/10.2.1.017/lib/em64t/libiomp5.so : no version information available (required by

/usr/local/Wien2K/lapw2c)

forrtl: severe (39): error during read, unit 10, file /home/sudhir/wien_com=
putes/FeCr1VAl_SP/./FeCr1VAl_SP.vectordn

ImagePCRoutineLineSource

lapw2c005121EDUnknownUnknownUnknown

lapw2c00510CF5UnknownUnknownUnknown

lapw2c004BCC89UnknownUnknownUnknown

lapw2c0047970DUnknownUnknownUnknown

lapw2c00478F5AUnknownUnknownUnknown

lapw2c0049330AUnknownUnknownUnknown

lapw2c0046B1DFread_vec_153read_vec_tmp_.F

lapw2c0044A324l2main_508l2main_tmp_.F

lapw2c0045CF4EMAIN__543lapw2_tmp_.F

lapw2c0040359CUnknownUnknownUnknown

libc.so.6003343E1EA4DUnknownUnknownUnknown

lapw2c00403499UnknownUnknownUnknown

9.000u 1.032s 0:03.35 299.4%0+0k 0+11752io 0pf+0w

error: command/usr/local/Wien2K/lapw2c dnlapw2.deffailed


Sir these we have obtained by following your advice. Looking forward to you=
.


with best regards,

Shamik Chakrabarti



On Sun, Jun 5, 2011 at 11:32 AM, Peter Blaha mailto:pblaha at theochem.tuwien.ac.at> > wrote:

   Did you try to repeat part of the calculations ?

   x lapw1 -up
   x lapw1 -dn

   x lapw2 -up -qtl
   x lapw2 -dn -qtl

   Am 05.06.2011 06:56, schrieb shamik chakrabarti:

   Dear wien2k users,
   We have written about this problem befor=
e. We are still facing the error. Any help in this regard will be very help=
ful for us.

 We have run one spin polarize calculation =
on FeCrVAl. After completion of SCF cycle when we tried to plot DOS we got =
the following error message::

   /usr/local/Wien2K/lapw2c: /opt/intel/mkl/10.2.1.017/lib/em64t/libiom=
p5.so  : no version

   information available (required by

   /usr/local/Wien2K/lapw2c)
   forrtl: severe (67): input statement requires too much data, unit 10=
, file /home/sudhir/wien_computes/FeCr1VAl_SP/./FeCr1VAl_SP.vectorup
   Image  PCRoutineLine=
Source
   lapw2c 005121ED  Unknown   Unknown  =
Unknown
   lapw2c 00510CF5  Unknown   Unknown  =
Unknown
   lapw2c 004BCC89  Unknown   Unknown  =
Unknown
   lapw2c 0047970D  Unknown   Unknown  =
Unknown
   lapw2c 00478F5A  Unknown   Unknown  =
Unknown
   lapw2c 00494377  Unknown   Unknown  =
Unknown
   lapw2c 0049205A  Unknown   Unknown  =
Unknown
   lapw2c 0046B112  read_vec_ 152  =
read_vec_tmp_.F
   lapw2c 0044A324  l2main_   508  =
l2main_tmp_.F
   lapw2c 0045CF4E  MAIN__543  =
lapw2_tmp_.F
   lapw2c 0040359C  Unknown   Unknown  =
Unknown
   libc.so.6  003343E1EA4D  Unknown   Unknown  =
Unknown
   lapw2c 00403499  Unknown   Unknown  =
Unknown
   0.238u 0.186s 0:00.39 105.1%0+0k 0+4288io 0pf+0w
   error: command   /usr/local/Wien2K/lapw2c uplapw2.def   failed

   Only in this calculation this error is appearing. We have also calcu=
lated FeMnVAl and in that case no errors appeared during DOS calculation. A=
ny response in this regard
   will be very helpful for us. Thank you in advance.

   with regards,

   --
   Shamik Chakrabarti
   Research Scholar
   Dept. of Physics & Meteorology
   Material Processing & Solid State Ionics Lab
   IIT Kharagpur
   Kharagpur 721302
   INDIA



   ___
   Wien mailing list
   Wien at zeus.theochem.tuwien.ac.at 

No subject

Thanks in advance
R.K.Thapa
India

--0015175cd264a605b904a55363a9
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

Dear Wieners,=A0From where can one download the=A0Bo=
ltztrap code ?Thanks in advance<=
/div>
R.K.ThapaIndia

--0015175cd264a605b904a55363a9--

No subject

I appreciate if you can clarify this issue.


Thanks,

Jianxin


From: Gavin Abo mailto:gs...@crimson.ua.edu>>
Reply-To: A Mailing list for WIEN2k users mailto:wien at zeus.theochem.tuwien.ac.at>>
List-Post: wien@zeus.theochem.tuwien.ac.at
Date: Mon, 11 Feb 2013 14:00:17 -0700
To: A Mailing list for WIEN2k users >
Subject: Re: [Wien] Questions regarding xspec and optic

I suggest you upgrade to Wien2k 12.1, unless you want to spend a lot of tim=
e making the fixes to the 11.1 source code that have already been corrected=
 in 12.1.

I see the following possible problems that can be avoided by using 12.1 ins=
tead 11.1.

In your step 4, you are using runsp_lapw for a "complex" calculation.  If y=
ou look at the script "runsp_lapw" in 11.1, you should find that it always =
runs as a "normal" calculation unless you "manually" change it so that it r=
uns as a "complex" calculation.  An improvement was made in 12.1, so that t=
he script "automatically" runs as a "complex" calculation when it detects t=
he case.in1c file.

I see that you are also using x opticc -so -up.  See what is says for SRC_o=
ptic of version 12.1 on the updates page:

http://www.wien2k.at/reg_user/updates/

On 2/11/2013 8:45 AM, prasenjit roy wrote:
Dear WIEN2k users and Prof. Blaha,


 I am using WIEN11.1 version. While doing the XANES and XMC=
D calculations I faced few problems, which I have arranged below. I searche=
d the mailing list, and also the Exercise11.pdf but did not find t=
he appropriate solution. My System is Fe2P, S.grp - 189. Metallic. Unitcell=
 contains 6 Fe (Fe1: 3g, Fe2: 3f site) and 3 P(P1: 2c, P2:1b).

  1. For XANES: If my structure file contains atoms with multic=
plicity > 1 (in my case, 3), then after making the supercell (1x1x2), if I =
remove one 1s electron from Fe1, it actually creating 3 core-holes instead =
of 1 (inside the supercell). So How should I create the case.struct file at=
 the first place?

  2. For obtaining XANES without core-hole, { and also with cor=
e-hole } do I need to create k-points over the whole BZ ( in chapter 8.16 o=
f UG (pp 156), it is written that for X-ray ABS spectra, eigenvalue must be=
 calculated over whole BZ )?

  3. Is the Energy window in case.inxs depends on EMAX, NBANDS =
in case.in1c?

  4. For XMCD, I need only K-edge . Even for that should I do S=
O calculation? If yes, as far as I understood, the lineup of steps will loo=
k like this after creating the unit-cell,:: a) Init_lapw ; b) Initso_lapw (=
or, symmetso -c ?); c) runsp_lapw -so ; d) x kgen -so ; e) put FERMI in cas=
e.in2c ; f) runsp_lapw -so -c -s lapw1 -e lcore ; g) x opticc -so -up ; h) =
x joint -up ; i) x kram -up .
 For more accurate calculation, should I use core-hole appr=
oach for XMCD, as suggested here?

Thank you very much In Advance.


With Regards,
Prasenjit Roy
Radboud University
Nijmegen



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Hi Gavin, 


>In your step 4, you are using runsp_lapw for a "complex"=
 calculation.  If you look at the script "runsp_lapw" in 11.=
1, you should find that it always runs as a "normal" calculation =
unless you "manually" change it so >that it runs as a "co=
mplex" calculation. 
 An improvement was made in 12.1, so that the script "automatically&qu=
ot; runs as a "complex" calculation when it detects the case.in1c=
 file.




I recall I did a quick test with both version 11.1 and version 12.1 wh=
en the latter was available. Here is the log


Version 12. 1



Wed Jul 11 14:37:36 MST 2012> (x) lapw0 -p
Wed Jul 11 14:37:45 MST 2012> (x) lapw1 -up -p -c
Wed Jul 11 14:38:22 MST 2012> (x) lapw1 -dn -p -c
Wed Jul 11 14:39:00 MST 2012> (x) lapw2 -up -p -c
Wed Jul 11 14:39:04 MST 2012> (x) sumpara -up -d
Wed Jul 11 14:39:04 MST 2012> (x) lapw2 -dn -p -c
Wed Jul 11 14:39:08 MST 2012> (x) sumpara -dn -d
Wed Jul 11 14:39:09 MST 2012> (x) lcore -up
Wed Jul 11 14:39:09 MST 2012> (x) lcore -dn
Wed Jul 11 14:39:09 MST 2012> (x) mixer





Version 11.1



Wed Jul 11 14:41:22 MST 2012> (x) lapw0 -p
Wed Jul 11 14:41:31 MST 2012> (x) lapw1 -c -up -p
Wed Jul 11 14:42:10 MST 2012> (x) lapw1 -c -dn -p
Wed Jul 11 14:42:49 MST 2012> (x) lapw2 -c -up -p
Wed Jul 11 14:42:57 MST 2012> (x)

No subject

I appreciate if you can clarify this issue.


Thanks,

Jianxin


___ Wien mailing list Wien at zeus=
.theochem.tuwien.ac.at http://zeus.=
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Gavin, 


I'm quite sure I ran both versions with "runsp_lapw" with a =
case.in1c file.
Your simple grep does not necessarily indicate version 11.1 does not a=
utomatically run "complex".
Do you want me send you a case with *.in1c so that you can test on you=
r machine? 


It is surprising that "runsp_lapw" now becomes so messy in v=
ersion 12.1 


Thanks, 


Jianxin











From: Gavin Abo 
Reply-To: A Mailing list for WIEN2k=
 users wien at 
zeus.the=
ochem.tuwien.ac.at>
Date: Mon, 11 Feb 2013 15:23:08 -07=
00
To: A Mailing list for WIEN2k users=
 wien at 
zeus.theochem.=
tuwien.ac.at>
Subject: Re: [Wien] Questions regar=
ding xspec and optic






run_lapw and runsp_lapw are different script=
 files.  Are both your runs with "runsp_lapw" with a case.in=
1c file?

When you grep the script file, do you also see the following differences?&n=
bsp; Notice that there is no "set complex" in 11.1, so that it is=
 always "normal" unless you manually change it in the script file=
.

Wien2k 11.1

mailto:username at computername:=
~/WIEN2k11.1$">username at computername:~/WIEN2k11.1$ grep complex runsp_l=
apw
unset complex        #set -> complex calcu=
lation

Wien2k 12.1

mailto:username at computername:=
~/WIEN2k12.1$">username at computername:~/WIEN2k12.1$ grep complex runsp_l=
apw
set complex
set complex2
#unset complex        #set -> complex calc=
ulation
    set complex2 =3D c
#---> complex
   set complex =3D c
   set complex2 =3D c
testinput    $file.in1$complex error_input
    if (! -e $file.in1${complex}_orig ) cp $file.in1${comple=
x} $file.in1${complex}_orig
    if($status =3D=3D 0 ) cp $file.in1${complex}new $file.in=
1${complex}
    if ( -e $file.in1${complex}_orig ) mv $file.in1${complex=
}_orig $file.in1${complex}
    if($status =3D=3D 0 ) cp $file.in1${complex}new $file.in=
1${complex}
testinput    $file.in2$complex2 error_input
testinput    $file.indm$complex2 error_input
testinput    $file.in1${complex}s lcore
testinput    $file.in2${complex2}s error_input
testinput    $file.in2$complex2 error_input

On 2/11/2013 2:53 PM, Zhu, Jianxin wrote:




Hi Gavin, 


>In your step 4, you are using runsp_lapw for a "complex"=
 calculation.  If you look at the script "runsp_lapw" in 11.=
1, you should find that it always runs as a "normal" calculation =
unless you "manually" change it so >that it runs as a "co=
mplex" calculation. 
 An improvement was made in 12.1, so that the script "automatically&qu=
ot; runs as a "complex" calculation when it detects the case.in1c=
 file.




I recall I did a quick test with both version 11.1 and version 12.1 wh=
en the latter was available. Here is the log


Version 12. 1



Wed Jul 11 14:37:36 MST 2012> (x) lapw0 -p
Wed Jul 11 14:37:45 MST 2012> (x) lapw1 -up -p -c
Wed Jul 11 14:38:22 MST 2012> (x) lapw1 -dn -p -c
Wed Jul 11 14:39:00 MST 2012> (x) lapw2 -up -p -c
Wed Jul 11 14:39:04 MST 2012> (x) sumpara -up -d
Wed Jul 11 14:39:04 MST 2012> (x) lapw2 -dn -p -c
Wed Jul 11 14:39:08 MST 2012> (x) sumpara -dn -d
Wed Jul 11 14:39:09 MST 2012> (x) lcore -up
Wed Jul 11 14:39:09 MST 2012> (x) lcore -dn
Wed Jul 11 14:39:09 MST 2012> (x) mixer





Version 11.1



Wed Jul 11 14:41:22 MST 2012> (x) lapw0 -p
Wed Jul 11 14:41:31 MST 2012> (x) lapw1 -c -up -p
Wed Jul 11 14:42:10 MST 2012> (x) lapw1 -c -dn -p
Wed Jul 11 14:42:49 MST 2012> (x) lapw2 -c -up -p
Wed Jul 11 14:42:57 MST 2012> (x) sumpara -up -d
Wed Jul 11 14:42:57 MST 2012> (x) lapw2 -c -dn -p
Wed Jul 11 14:43:05 MST 2012> (x) sumpara -dn -d
Wed Jul 11 14:43:06 MST 2012> (x) lcore -up
Wed Jul 11 14:43:06 MST 2012> (x) lcore -dn
Wed Jul 11 14:43:07 MST 2012> (x) mixer



From the log, it seems to me "runsp_lapw" in the version 11.=
1 was doing the same as that in the version 12.1. [On the other hand, with =
"so" option, if we "run_lapw", lapw2 will run "com=
plex" automatically.]
I appreciate if you can clarify this issue. 




Thanks, 


Jianxin






___ Wien mailing list mailto:Wien at zeus.theochem.tuwien.ac.at">
Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.=
ac.at/mailman/listinfo/wien">
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien 




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No subject

I appreciate if you can clarify this issue.


Thanks,

Jianxin


___ Wien mailing list Wien at zeus=
.theochem.tuwien.ac.at http://zeus.=
theochem.tuwien.ac.at/mailman/listinfo/wien



___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.athttp=
://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

___ Wien mailing list Wien at zeus=
.theochem.tuwien.ac.at http://zeus.=
theochem.tuwien.ac.at/mailman/listinfo/wien

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Gavin, 


 "but it could affect a complex runsp_lapw calculation withou=
t -so."


Can you give me an example case that "runsp_lapw" for comple=
x case without =96so is breaking down in version 11.1 and what's the indica=
tor for this breakdown?


I believe it is very important to have this point straightened out.&nb=
sp;


Thanks, 


Jianxin














From: Gavin Abo 
Reply-To: A Mailing list for WIEN2k=
 users wien at 
zeus.the=
ochem.tuwien.ac.at>
Date: Mon, 11 Feb 2013 16:10:55 -07=
00
To: A Mailing list for WIEN2k users=
 wien at 
zeus.theochem.=
tuwien.ac.at>
Subject: Re: [Wien] Questions regar=
ding xspec and optic






Ok, it looks like -so always runs as complex=
 with runsp_lapw, but it could affect a complex runsp_lapw calculation with=
out -so.


On 2/11/2013 3:39 PM, Zhu, Jianxin wrote:




Gavin, 


I'm quite sure I ran both versions with "runsp_lapw" with a =
case.in1c file.
Your simple grep does not necessarily indicate version 11.1 does not a=
utomatically run "complex".
Do you want me send you a case with *.in1c so that you can test on you=
r machine? 


It is surprising that "runsp_lapw" now becomes so messy in v=
ersion 12.1 


Thanks, 


Jianxin











From: Gavin Abo gsabo at 
crimson.ua.edu&=
gt;
Reply-To: A Mailing list for WIEN2k=
 users wien at zeus.theochem.tuwien.ac.at>
Date: Mon, 11 Feb 2013 15:23:08 -07=
00
To: A Mailing list for WIEN2k users=
 wien at zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] Questions regar=
ding xspec and optic






run_lapw and runsp_lapw are different script=
 files.  Are both your runs with "runsp_lapw" with a case.in=
1c file?

When you grep the script file, do you also see the following differences?&n=
bsp; Notice that there is no "set complex" in 11.1, so that it is=
 always "normal" unless you manually change it in the script file=
.

Wien2k 11.1

username at 
computername:~/WIEN2k11.=
1$ grep complex runsp_lapw
unset complex        #set -> complex calcu=
lation

Wien2k 12.1

username at 
computername:~/WIEN2k12.=
1$ grep complex runsp_lapw
set complex
set complex2
#unset complex        #set -> complex calc=
ulation
    set complex2 =3D c
#---> complex
   set complex =3D c
   set complex2 =3D c
testinput    $file.in1$complex error_input
    if (! -e $file.in1${complex}_orig ) cp $file.in1${comple=
x} $file.in1${complex}_orig
    if($status =3D=3D 0 ) cp $file.in1${complex}new $file.in=
1${complex}
    if ( -e $file.in1${complex}_orig ) mv $file.in1${complex=
}_orig $file.in1${complex}
    if($status =3D=3D 0 ) cp $file.in1${complex}new $file.in=
1${complex}
testinput    $file.in2$complex2 error_input
testinput    $file.indm$complex2 error_input
testinput    $file.in1${complex}s lcore
testinput    $file.in2${complex2}s error_input
testinput    $file.in2$complex2 error_input

On 2/11/2013 2:53 PM, Zhu, Jianxin wrote:




Hi Gavin, 


>In your step 4, you are using runsp_lapw for a "complex"=
 calculation.  If you look at the script "runsp_lapw" in 11.=
1, you should find that it always runs as a "normal" calculation =
unless you "manually" change it so >that it runs as a "co=
mplex" calculation. 
 An improvement was made in 12.1, so that the script "automatically&qu=
ot; runs as a "complex" calculation when it detects the case.in1c=
 file.




I recall I did a quick test with both version 11.1 and version 12.1 wh=
en the latter was available. Here is the log


Version 12. 1



Wed Jul 11 14:37:36 MST 2012> (x) lapw0 -p
Wed Jul 11 14:37:45 MST 2012> (x) lapw1 -up -p -c
Wed Jul 11 14:38:22 MST 2012> (x) lapw1 -dn -p -c
Wed Jul 11 14:39:00 MST 2012> (x) lapw2 -up -p -c
Wed Jul 11 14:39:04 MST 2012> (x) sumpara -up -d
Wed Jul 11 14:39:04 MST 2012> (x) lapw2 -dn -p -c
Wed Jul 11 14:39:08 MST 2012> (x) sumpara -dn -d
Wed Jul 11 14:39:09 MST 2012> (x) lcore -up
Wed Jul 11 14:39:09 MST 2012> (x) lcore -dn
Wed Jul 11 1

No subject

earth compounds.
First one is with scf calculation I found flowing warning

on sanjay-laptop with PID 6198
using WIEN2k_11.1 (Release 5/4/2011) in /home/sanjay/WIEN2K


start   (Wed Jan  2 15:30:46 IST 2013) with lapw0 (40/99 to go)

cycle 1 (Wed Jan  2 15:30:46 IST 2013)  (40/99 to go)

>   lapw0   (15:30:46)  WARNING: The EFG-MATRIX is a NULLMATRIX ! WARNING: 
> The EFG-MATRIX is a NULLMATRIX !
1.2u 0.0s 0:01.27 100.7% 0+0k 0+832io 0pf+0w
Second error found when i tried for optimization

Error in LAPW1
 'SELECT' - no energy limits found for L=
0
 'SELECT' - E-bottom -200.0   E-top -200.0


Can anybody comment on this issues.



Regards,
Sanjay


-- 

*"DO HELP WHO NEED HELP"*

*

*

*SANJAY KUMAR SINGH*

SCHOOL OF STUDIES IN PHYSICS

JIWAJI UNIVERSITY, GWALIOR - 474 011

MADHYA PRADESH, INDIA

Mobile : +91-9229979962

PHONE  : +91-751-2442781,  (Office)

FAX  : +91-751-2442784

--f46d0401f59107b45704d24d4615
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Respected Prof. P. Blaha Sir and All wien2k users, =A0=A0=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Wish you all a very happy =
new year 2013.From last three days I am facing two issues with LSDA+U c=
alculation on rare earth compounds.
First one is with scf calculation I found flowing warningon sanjay=
-laptop with PID 6198
using WIEN2k_11.1 (Release 5/4/2011) in /home/sanjay/WIEN2K


start   (Wed Jan  2 15:30:46 IST 2013) with lapw0 (40/99 to go)

cycle 1 (Wed Jan  2 15:30:46 IST 2013)  (40/99 to go)

>   lapw0(15:30:46)  WARNING: The EFG-MATRIX is a NULLMATRIX !
 WARNING: The EFG-MATRIX is=
 a NULLMATRIX !
1.2u 0.0s 0:01.27 100.7% 0+0k 0+832io 0pf+0w
Second error found when i tried for optimizationEr=
ror in LAPW1=A0'SELECT' - no energy limits found for L=3D 0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=
=A0=A0=A0=A0=A0=A0=A0=A0=A0 
=A0'SELECT' - E-bottom -200.0=A0=A0 E-top -200.0=A0=A0 Can anybody comment on this issues.Re=
gards,Sanjay-- 
"DO HELP WHO NEED=
 HELP"
<=
/span>

SANJAY KUMAR SINGHSCHOOL OF STUDIES I=
N PHYSICS
JIWAJI UNIVERSITY,=A0GWALIOR - 474 011
MADHY=
A PRADESH,=A0INDIA
Mobile : +91-9229=
979962
PHONE=A0 : +91-751-2442781,=A0 (Office)
FAX=A0 : +91-751-2442784


--f46d0401f59107b45704d24d4615--

No subject

within 10-20 %, but it could be different for Ru 



ForwardedMessage.eml
Subject:
Electron density at ruthenium nucleus
From:
Robert Larson rolarson at mymail.mines.edu>
List-Post: wien@zeus.theochem.tuwien.ac.at
Date:
01/05/2013 06:13 PM
To:
mailto:wien at zeus.theochem.tuwien.ac.at" target=3D"_blank">wien at 
z=
eus.theochem.tuwien.ac.at

Hello,
I would like to compare the change in electron density at the nucleus of a =
ruthenium atom in an Ru crystal versus in (rutile) ruthenium oxide, RuO2. =
=A0This is for Ru97 electron capture decay half life predictions.

I am seeing a difference of 0.02% for total electron density by comparing t=
he :RTO001 values for each case -- which agrees well with experimental data=
. =A0I have attached the struct and scf files for each case.

My questions are 1) do these calculations look reasonable? and 2) what woul=
d an estimate be for the uncertainty of :RTO electron density values?

I am running WIEN2k_12.1 (Release 22/7/2012) under mac OSX 10.8.2 and Intel=
 Fortran composer_xe_2011_sp1.9.289.

Thanks very much,
Robert Larson
Colorado School of Mines
Golden, CO

-- 

=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=
 P.Blaha
-=
-
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 =A0 =A0 =A0 =A0 =A0 =A0 FAX: +43-=
1-58801-165982

Email: mailto:blaha at theochem.tuwien.ac.at" target=3D"_blank">bla=
ha at theochem.tuwien.ac.at =A0 =A0WWW: http://info.tuwien.ac.a=
t/theochem/" target=3D"_blank">http://info.tuwien.ac.at/theochem/
-=
-
___
Wien mailing list
mailto:Wien at zeus.theochem.tuwien.ac.at" target=3D"_blank">Wien at 
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No subject

in Makefile. Can you please explain ( where I can find -DFFT3 or -DFFT2 in
Makefile for SRC_lapw0) ?

Thanks in advance

With regards
Yedukondalu

--f46d043bded4d13fb104c816b170
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

=A0Dear all,We are running=A0 Wien2k11 version in complete parallel=
 and presently=A0 trying to install Wien2k-12.1 in parallel. While installi=
ng, we have error in SRC_lapw0. i.e.> fft_modules.o: In =
function `fftw_parallel_mp_prepare_parallel_ffts_':
> fft_modules.F:(.text+0x37): undefined reference to `fftw_mpi_in=
it'
> fft_modules.F:(.text+0xbb): undefined reference to `fftw_mpi_lo=
cal_size_3d_f03'
> fft_modules.F:(.text+0xcc): undefined reference to `fftw_alloc_=
complex'
> fft_modules.o: In function `fftw_parallel_mp_c3fft_':
> fft_modules.F:(.text+0x9d1): undefined reference to `fftw_mpi_e=
xecute_dft'
> fft_modules.F:(.text+0x1147): undefined reference to `fftw_mpi_=
execute_dft'
> fft_modules.F:(.text+0x2946): undefined reference to `fftw_mpi_=
plan_dft_3d_f03'
> fft_modules.F:(.text+0x3129): undefined reference to `fftw_mpi_=
plan_dft_3d_f03'
> make[1]: *** [lapw0_mpi] Error 1
> make[1]: Leaving directory `/home/kondal/Wien2k12/SRC_lapw0'=
;
> make: *** [para] Error 2From the forum we got the inf=
ormation that FFT3 compilers should be changed in Makefile. Can you please =
explain ( where I can find -DFFT3 or -DFFT2 in Makefile for SRC_lapw0) =
?
Thanks in advanceWith regardsYedukondalu

--f46d043bded4d13fb104c816b170--

No subject

appropriate(; less than 0.2Ry from EF).

Energy parameter of Atom2's L=0's APW-lo and LO are -1.46,0.3,each,

so they are enough apart from each other,I think.

 (ref; http://www.wien2k.at/reg_user/faq/qtlb.html)


As an experiment, I tried to change Atom2's L=0's LO's energy parameter to
0.09 from 0.3,

butafter "x lapw2 -qtl", I got almost same message as below .

-

   QTL-B VALUE .EQ.   85.28334 in Band of energy   2.15371  ATOM=2  L=
0

Check for ghostbands or EIGENVALUES BELOW XX messages

Adjust your Energy-parameters for this ATOM and L (or use -in1new
switch), check RMTs  !!!

-



I am confused and can't be sure where to alter in in1 files.

If you need more information, I will send.

Any advice I appreciate. Please help me.



Best regards,

S.Fujita

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No subject

I changed some paths and options,


O: -FR -w -mp1 -prec_div -pad -ip -O3 -xT -DINTEL_VML

L: $(FOPT) -L/opt/intel/fce/10.1.008/lib -i-static -Bstatic =
-lguide_stats -
lsvml -Bdynamic -lpthread

R: -L/opt/intel/mkl/10.0.1.014/lib/em64t -Bstatic -lmkl_lapack =
-lmkl_em64t -
lguide -Bdynamic -lpthread

=20

It works better than 1st configuration. But after making structure
file(following the user guide), I cannot run the SCF calculation with =
error.

The errors are,

  _ =20

[STDOUT]

FORTRAN STOP  LAPW0 END

> stop error

=20

[TiC.dayfile]

Calculating TiC in /data/wien2k_data/lapw/TiC

on G2MAT with PID 20754

=20

start   (2008. 03. 12. (?? 11:51:32 KST) with lapw0 (40/99 to =
go)

=20

cycle 1 (2008. 03. 12. (?? 11:51:32 KST)   (40/99 to go)

=20

>   lapw0   (11:51:32) 2.423u 0.052s 0:02.48 99.5%  0+0k 0+0io =
0pf+0w

>   lapw1   (11:51:34) Abort

1.469u 1.036s 0:00.65 383.0%0+0k 0+0io 0pf+0w

error: command   /usr/local/wien2k/lapw1 lapw1.def   failed

=20

>   stop error

  _ =20

How could I compile this program successfully?

I did several options after compile failure on system. But in did not =
work
at all.

=20

=20

=20

Any helps on the question, would be appreciated.

=20


--=_NextPart_000_000C_01C8845C.9BA1F7C0
Content-Type: text/html;
charset="ks_c_5601-1987"
Content-Transfer-Encoding: quoted-printable

http://schemas.microsoft.com/office/2004/12/omml"; =
xmlns=3D"http://www.w3.org/TR/REC-html40";>















Dear all Wien2k users, =


I`m trying to install wien2k =
version 8,
with Intel fortran compiler with MKL but encounter a problem with =
library (I
guess).

 

Intel compiler version: =
10.1.008

MKL version: =
10.0.1.014

System: Dell precision 690 with =
16G ram and
Xeon 5300 dual quad core (8 cpu)

OS: Redhat Enterprise4 =
2.6.9-67.0.4.ELsmp

 

The following is what I did to =
compile
wien2k on my system.

I changed flags a little, =


 

1)
Almost like default =
setting in
siteconfig_lapw

O: -FR

No subject

The people are right, since the last millenium kG are KO, to say it in the =
words of a boxer.
Indeed, I was also wondering about why the magnetic moments are not given i=
n multiples of Australian birds.

see also: Mike Jackson in The IRM Quarterly 9 (1999) page 1 (Institute for =
Rock Magnetism !?).

Ciao
Gerhard

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tu=
wien.ac.at] im Auftrag von morteza jamal [m_jamal57 at yahoo.com]
Gesendet: Sonntag, 8. Juni 2008 14:51
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] question about unit of HFF

Dear Wien2k users,
There is a quastion about unit of hyperfine field for me.
In Wein2k, the unit of HFF is KGauss while, the unit of experimental HFF is=
 KOersted.
Some people say KG is equal to KO about hyperfine field.
You think above sentence is correct.
Please guide me.
Your's
Jamal.



___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

No subject

irreducible cells are sufficient. (With translational irreducible cell I
mean a unit cell which conforms to the intended surface but cannot
reduced to a smaller cell due to translation symmetry. )

Best regards

Marco Schowalter


zcl at physik.hu-berlin.de wrote:
>Dear all,
>I want to calculate the mean inner potential (MIP) of crystal, such as
>TiC. The MIP is defined as average Coulomb potential of the crytal while
>the zero point is selected in the vacuum at infinite distance from the
>crytal. I want to use  two diffrent methods, the first one is  I set up a
>supercell include several small unitcell and a vacuum layer at the top.
>Then run the cycles to get the electron density. After change in case.in0 
> NR2V to R2V and run lapw0 again. I will get the Coulomb potential in file
>case.vcoul.The potential in vacuum will be set up as zero point to
>caculate the mean inner potential of the crystal . However , this will
>cost a lot of time as we need to calculate the supercell for the whole
>cycles.
>I think another method is that only one unit cell will be set up and run
>the cycles to get the electron density of the unit cell. Then I want to
>use this electron density to set up a large supercell and add a vacuum
>layer at the top. Only one apw0 will run to output the Coulomb potential
>of this supercell, including the cyrstal and the vacuum. But I don't know
>how to use the electron density calculated from one unit cell to form a
>large supercell and calculate the potential by lapw0.
>Many thanks!
>
>---
>Changlin Zheng
>HU-Berlin, Germany
>
>
>___
>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>  


-- 
--
Dr. Marco Schowalter
Bureau M.4180
IFP - University Bremen
Otto-Hahn-Allee 1
28359 Bremen
GERMANY
Tel: ++49 (0)421 218 3566
Fax: ++49 (0)421 218 7381
Email: schowalter at ifp.uni-bremen.de

--
Please avoid sending me MS-file attachments.
See http://www.gnu.org/philosophy/no-word-attachments.html
Thank you.
--

No subject

case.inq file for QTL. The UG refers to 'QTL - technical report', but I 
have been unable to find it on the Wien2k site or the web.

I suspect that I will need QSPLIT=-1 or 0, but do not know how to refer to 
the states in this basis.

Thank you for any help,
David A. Tompsett
Quantum Matter Group
Cavendish Laboratory

No subject

:FER  : F E R M I - ENERGY(TETRAH.M.)=3D   0.61470

So I have attempted to set the energy for this corresponding atom/orbital =
in case.in1 to a bit closer to the Fermi energy, but this has not solved =
any problems.

My case.in1 file (unchanged, generated by init_lapw) reads:

WFFIL(WFPRI, SUPWF)
  7.00   104 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.307  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global =
APW/LAPW)
 00.30  0.000 CONT 1
 0   -4.62  0.001 STOP 1
 1   -2.16  0.002 CONT 1
 10.30  0.000 CONT 1
 30.30  0.000 CONT 1
 3   -0.87  0.002 CONT 1
 20.30  0.005 CONT 1
  0.307  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global =
APW/LAPW)
 00.30  0.000 CONT 1
 0   -4.62  0.001 STOP 1
 1   -2.16  0.002 CONT 1
 10.30  0.000 CONT 1
 30.30  0.000 CONT 1
 3   -0.87  0.002 CONT 1
 20.30  0.005 CONT 1
  0.303  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global =
APW/LAPW)
 0   -1.53  0.002 CONT 1
 00.30  0.000 CONT 1
 10.30  0.000 CONT 1
  0.303  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global =
APW/LAPW)
 0   -1.53  0.002 CONT 1
 00.30  0.000 CONT 1
 10.30  0.000 CONT 1
  0.303  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global =
APW/LAPW)
 0   -1.53  0.002 CONT 1
 00.30  0.000 CONT 1
 10.30  0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0   2.0   149   red   emin/emax/nband


With atoms:
Hf
Hf
O
O
O

Thank you very much for your time!


Matthew Field
Physics Dept.
RMIT University
Melbourne, Australia


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ICAgIE5QVD0gIDc4MSAgUjA9MC4wMDAxMDAwMCBSTVQ9ICAgMi41MDAwMCAgIFo6IDcyLjAgICAg
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MDAwCiAgICAgICAgICAgICAgICAgICAgIDEuMDAwMDAwMCAwLjAwMDAwMDAgMC4wMDAwMDAwCkFU
T00gICAzOiBYPTAuMDAwMDAwMDAgWT0wLjAwMDAwMDAwIFo9MC4wMDAwMDAwMAogICAgICAgICAg
TVVMVD0gMSAgICAgICAgICBJU1BMSVQ9IDIKTyAxICAgICAgICBOUFQ9ICA3ODEgIFIwPTAuMDAw
MTAwMDAgUk1UPSAgIDIuMjIgICAgICBaOiAgOC4wICAgICAgICAgICAgICAgICAgIApMT0NBTCBS
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ICAgICAgICAwLjAwMDAwMDAgMS4wMDAwMDAwIDAuMDAwMDAwMAogICAgICAgICAgICAgICAgICAg
ICAwLjAwMDAwMDAgMC4wMDAwMDAwIDEuMDAwMDAwMApBVE9NICAgNDogWD0wLjUwMDAwMDAwIFk9
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IDAuMDAwMDAwMCAwLjAwMDAwMDAKICAgICAgICAgICAgICAgICAgICAgMC4wMDAwMDAwIDEuMDAw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No subject

:FER ??: F E R M I - ENERGY(TETRAH.M.)= ?? 0.61470

So I have attempted to set the energy for this corresponding atom/orbital in 
case.in1 to a bit closer to the Fermi energy, but this has not solved any 
problems.

My case.in1 file (unchanged, generated by init_lapw) reads:

WFFIL ?? ?? ?? ??(WFPRI, SUPWF)
??7.00 ?? ?? ?? 10 ?? ??4 (R-MT*K-MAX; MAX L IN WF, V-NMT
??0.30 ?? ??7 ??0 ?? ?? ??(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
??0 ?? ??0.30 ?? ?? ??0.000 CONT 1
??0 ?? -4.62 ?? ?? ??0.001 STOP 1
??1 ?? -2.16 ?? ?? ??0.002 CONT 1
??1 ?? ??0.30 ?? ?? ??0.000 CONT 1
??3 ?? ??0.30 ?? ?? ??0.000 CONT 1
??3 ?? -0.87 ?? ?? ??0.002 CONT 1
??2 ?? ??0.30 ?? ?? ??0.005 CONT 1
??0.30 ?? ??7 ??0 ?? ?? ??(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
??0 ?? ??0.30 ?? ?? ??0.000 CONT 1
??0 ?? -4.62 ?? ?? ??0.001 STOP 1
??1 ?? -2.16 ?? ?? ??0.002 CONT 1
??1 ?? ??0.30 ?? ?? ??0.000 CONT 1
??3 ?? ??0.30 ?? ?? ??0.000 CONT 1
??3 ?? -0.87 ?? ?? ??0.002 CONT 1
??2 ?? ??0.30 ?? ?? ??0.005 CONT 1
??0.30 ?? ??3 ??0 ?? ?? ??(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
??0 ?? -1.53 ?? ?? ??0.002 CONT 1
??0 ?? ??0.30 ?? ?? ??0.000 CONT 1
??1 ?? ??0.30 ?? ?? ??0.000 CONT 1
??0.30 ?? ??3 ??0 ?? ?? ??(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
??0 ?? -1.53 ?? ?? ??0.002 CONT 1
??0 ?? ??0.30 ?? ?? ??0.000 CONT 1
??1 ?? ??0.30 ?? ?? ??0.000 CONT 1
??0.30 ?? ??3 ??0 ?? ?? ??(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
??0 ?? -1.53 ?? ?? ??0.002 CONT 1
??0 ?? ??0.30 ?? ?? ??0.000 CONT 1
??1 ?? ??0.30 ?? ?? ??0.000 CONT 1
K-VECTORS FROM UNIT:4 ?? -9.0 ?? ?? ?? 2.0 ?? 149 ?? red ?? emin/emax/nband


With atoms:
Hf
Hf
O
O
O

Thank you very much for your time!


Matthew Field
Physics Dept.
RMIT University
Melbourne, Australia


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--040304060204070800030402--

No subject

=0A=0A--- On Fri, 8/28/09, Jonas Baltrusaitis  wrote:=
=0A=0A> From: Jonas Baltrusaitis =0A> Subject: Re: [Wie=
n] cif2struct creates an empty file=0A> To: "A Mailing list for WIEN2k user=
s" =0A> Date: Friday, August 28, 2009, 3:1=
7 PM=0A> yes so that's what confuses me right=0A> now. Can I repeat usercon=
fig at any time?=0A> =0A> --- On Fri, 8/28/09, Laurence Marks =0A> wrote:=0A> =0A> > From: Laurence Marks =0A> > Subject: Re: [Wien] cif2struct creates an empty file=0A> > T=
o: "A Mailing list for WIEN2k users" =0A> =
> Date: Friday, August 28, 2009, 3:15 PM=0A> > Did you do userconfig to set=
up your=0A> > PATH variable etc?=0A> > =0A> > On Fri, Aug 28, 2009 at 4:56 =
PM, Jonas=0A> Baltrusaitis=0A> > wrote:=0A> > > well, i=
t can't find cif2struct script... Might=0A> be=0A> > something wrong with e=
nvironmental settings, doesn't=0A> it?=0A> > >=0A> > > [jbaltrus at rs-003 mcg=
732]$ cif2struct mcg732.cif=0A> > > -bash: cif2struct: command not found=0A=
> > > [jbaltrus at rs-003 mcg732]$=0A> > >=0A> > >=0A> > > --- On Fri, 8/28/09=
, Laurence Marks =0A> > wrote:=0A> > >=0A> > >> F=
rom: Laurence Marks =0A> > >> Subject: Re: [Wien]=
 cif2struct creates an=0A> empty=0A> > file=0A> > >> To: "A Mailing list fo=
r WIEN2k users" =0A> > >> Date: Friday, Au=
gust 28, 2009, 1:55 PM=0A> > >> Do it by hand at the terminal, e.g.=0A> > >=
> "cif2struct mcg732.cif" and see=0A> > >> what that gives. This does not s=
ound like=0A> problem=0A> > in the=0A> > >> configuration.=0A> > >>=0A> > >=
> On Fri, Aug 28, 2009 at 3:46 PM, Jonas=0A> > Baltrusaitis=0A> > >> wrote:=0A> > >> > Hi,=0A> > >> >=0A> > >> > I just installed =
WIEN2k on the AMD64=0A> based=0A> > cluster,=0A> > >> went through userconf=
ig_lapw, started web=0A> > interface, trying=0A> > >> to create a case.=0A>=
 > >> >=0A> > >> > When I upload mcg732.cif file and=0A> execute=0A> > cif2=
struct,=0A> > >> it destroys mcg732.cif file and creates and=0A> empty=0A> =
> >> mcg732.outputcif2struct file. Web interface=0A> also=0A> > claims that=
=0A> > >> I have no mcg732.struct file yet.=0A> > >> >=0A> > >> > Admitting=
 that something went wrong in=0A> > configuration I=0A> > >> can;t quite fi=
gure out what and where. What=0A> should=0A> > I look=0A> > >> for to execu=
te cif2struct properly?=0A> > >> >=0A> > >> > thanks=0A> > >> >=0A> > >> > =
Jonas=0A> > >> >=0A> > >> >=0A> > >> >=0A> > >> >=0A> > ___=
=0A> > >> > Wien mailing list=0A> > >> > Wien at z=
eus.theochem.tuwien.ac.at=0A> > >> > http://zeus.theochem.tuwien.ac.at/mail=
man/listinfo/wien=0A> > >> >=0A> > >>=0A> > >>=0A> > >>=0A> > >> --=0A> > >=
> Laurence Marks=0A> > >> Department of Materials Science and=0A> Engineeri=
ng=0A> > >> MSE Rm 2036 Cook Hall=0A> > >> 2220 N Campus Drive=0A> > >> Nor=
thwestern University=0A> > >> Evanston, IL 60208, USA=0A> > >> Tel: (847) 4=
91-3996 Fax: (847) 491-7820=0A> > >> email: L-marks at northwestern dot edu=
=0A> > >> Web: www.numis.northwestern.edu=0A> > >> Chair, Commission on Ele=
ctron Crystallography=0A> of=0A> > IUCR=0A> > >> www.numis.northwestern.edu=
/=0A> > >> Electron crystallography is the branch of=0A> science=0A> > that=
 uses=0A> > >> electron=0A> > >> scattering to study the structure of matte=
r.=0A> > >>=0A> ___=0A> > >> Wi=
en mailing list=0A> > >> Wien at zeus.theochem.tuwien.ac.at=0A> > >> http://ze=
us.theochem.tuwien.ac.at/mailman/listinfo/wien=0A> > >>=0A> > >=0A> > >=0A>=
 > >=0A> > > ___=0A> > > Wien m=
ailing list=0A> > > Wien at zeus.theochem.tuwien.ac.at=0A> > > http://zeus.the=
ochem.tuwien.ac.at/mailman/listinfo/wien=0A> > >=0A> > =0A> > =0A> > =0A> >=
 -- =0A> > Laurence Marks=0A> > Department of Materials Science and Enginee=
ring=0A> > MSE Rm 2036 Cook Hall=0A> > 2220 N Campus Drive=0A> > Northweste=
rn University=0A> > Evanston, IL 60208, USA=0A> > Tel: (847) 491-3996 Fax: =
(847) 491-7820=0A> > email: L-marks at northwestern dot edu=0A> > Web: www.=
numis.northwestern.edu=0A> > Chair, Commission on Electron Crystallography =
of IUCR=0A> > www.numis.northwestern.edu/=0A> > Electron crystallography is=
 the branch of science that=0A> uses=0A> > electron=0A> > scattering to stu=
dy the structure of matter.=0A> > _=
__=0A> > Wien mailing list=0A> > Wien at zeus.theochem.tuwien.ac.at=0A> > =
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien=0A> > =0A> =0A> =0A=
> =A0 =A0 =A0 =0A> =0A=0A=0A  

No subject

k-point parallelization in my system, even though I tried to modify
.machines file for my system (modified files are attached below).

 

Are there any other parameters (e.g., emax, RMT radii, etc.) that I should
change upon the calculation to get the correct results with large size super
cell? (I could not find any related comments about dependence of calculation
parameters on lattice parameter or number of atoms.)

 

As for the calculation time, I just wonder whether this could be due to some
problems associated with compilation options for my system (see below for
the details). 

 

(5) Other questions (about RAM usage during lapw* calculation)

I set the NMATMAX and NUME parameters as suggested by the Wien2K manual; I
calculated these values for a memory size of 24G. 

 

# NMATMAX = sqrt( RAM/10), RAM is the size of memory in byte.

# NUME = NMATMAX/10

 

However, when I type 'top -c' in the terminal, the RAM usage for each single
program, (e.g. lapw1 and lapw2..) is only about 2~3 %. I think this is very
low, and thus wonder whether it functions properly or not. However, when I
use 'free' commend, the usage of memory is almost full. Please let me know
how this program controls the memory usage of each single program. 

 

 

  _  

(a) System specification

CPU: dual CPU (intel xeon quad core X5550)

RAM: 24G

OS: RHE 5.3

Compiler: ifort 11

MKL: intel 10.4

 

(b)Modified .machines file

1:localhost (total 8 lines of local host, because the total thread is 8)

.

1:localhost

granularity:1

xxtrafine:1

 

Are there any things what I have to attach this file? The problems of
parallelization may be come from the misses of this file; and I just want to
know that is it possible to use parallelization on my system (SMP) without
installing MPI library?

 

(c) The compilation options (copied from OPTIONS file)

current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -O3
-xSSE4.1

current:FPOPT:$(FOPT)

current:LDFLAGS:$(FOPT) -L/opt/intel/mkl/10.2.1.017/lib/em64t -pthread

current:DPARALLEL:'-DParallel'

current:R_LIBS:-L/opt/intel/mkl/10.2.1.017/lib/em64t -lmkl_lapack
-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5

current:RP_LIBS:-lmkl_intel_lp64 -lmkl_scalapack_lp64 -lmkl_blacs_lp64
-lmkl_sequential -L /opt/local/fftw/lib/ -lfftw_mpi -lfftw

 

Even the program works successfully without k-point parallelization, there
could be some mistakes in these options. 

  _  

 

 

Thank you very much for your help in advance, and I am sorry for the
confusions and potential misunderstandings in my previous mail.

 

Sincerely, Yoo Soo

 

 

School of Earth and Environmental Science, Seoul National University, Korea

Yi yoo soo

e-mail: yys2064 at snu.ac.kr  OR  yiyoosoo at gmail.com

office: +82-2-877-3072

mobile: +82-10-2655-2064

 


--=_NextPart_000_0013_01CA4E99.BB0B6750
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http://schemas.microsoft.com/office/2004/12/omml"; =
xmlns=3D"http://www.w3.org/TR/REC-html40";>






 x w2w -up
Command 'x w2w -up ' returned non-zero exit status 9
Traceback (most recent call last):
  File "/home/ccms/storage/code/SRC_BerryPI/BerryPI/berrypi", line 914, in

[bAutomationErrorChk,phasesRaw] = rawBerryPhase(configFile)
TypeError: 'bool' object is not iterable
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[Wien] (no subject)

[rahmani rabea]

hello every one, I currently work with code boltz trap. I would like to plot
 the coefficient of seebeck according to concentration of dopping  (S
= f (n)  .
I did not find the coeficient  of seebeck  as a function of
concentration of the doping.
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[Wien] (no subject)

[Abderrahmane Reggad]

Hi

Before doing the calculation again with the new energy and charge criterion
I let you this old article  http://journals.jps.jp/doi/abs/10.1143/JPSJ.14.196

Best regards
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[Wien] (no subject)

[eric duverger]

Hello, 

Please re-enable my membership to the mailing list of Wien. 

Thanks, 

E. Duverger 

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[Wien] (no subject)

[Shalika R. Bhandari]

Hello all, can I get help to install wien2k code in macbook pro M1 chip? It
shows error in compiling and installation.
Packages used in linux installation arenot working in macbook.

Shalika,
Tribhuvan University
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[Wien] (no subject)

[shamik chakrabarti]

Dear Wien2k users,

While installing Wien2k -23 2 in Ubantu 22.04.4 LTS, I
got the following error

Compile time errors (if any) were:
SRC_3ddens/compile.msg:collect2: error: ld returned 1 exit status
SRC_3ddens/compile.msg:make: *** [Makefile:65: 3ddens] Error 1
SRC_hf/compile.msg:collect2: error: ld returned 1 exit status
SRC_hf/compile.msg:make[1]: *** [Makefile:199: hf] Error 1
SRC_hf/compile.msg:make: *** [Makefile:181: real] Error 2
SRC_hf/compile.msg:collect2: error: ld returned 1 exit status
SRC_hf/compile.msg:make[1]: *** [Makefile:202: hfc] Error 1
SRC_hf/compile.msg:make: *** [Makefile:185: complex] Error 2
SRC_lapw0/compile.msg:collect2: error: ld returned 1 exit status
SRC_lapw0/compile.msg:make[1]: *** [Makefile:136: lapw0] Error 1
SRC_lapw0/compile.msg:make: *** [Makefile:125: seq] Error 2
SRC_lapw2/compile.msg:collect2: error: ld returned 1 exit status
SRC_lapw2/compile.msg:make[1]: *** [Makefile:187: lapw2] Error 1
SRC_lapw2/compile.msg:make: *** [Makefile:169: real] Error 2
SRC_lapw2/compile.msg:collect2: error: ld returned 1 exit status
SRC_lapw2/compile.msg:make[1]: *** [Makefile:190: lapw2c] Error 1
SRC_lapw2/compile.msg:make: *** [Makefile:173: complex] Error 2
SRC_nlvdw/compile.msg:collect2: error: ld returned 1 exit status
SRC_nlvdw/compile.msg:make[1]: *** [Makefile:119: nlvdw] Error 1
SRC_nlvdw/compile.msg:make: *** [Makefile:110: seq] Error 2
SRC_nmr/compile.msg:collect2: error: ld returned 1 exit status
SRC_nmr/compile.msg:make[1]: *** [Makefile:181: nmr] Error 1
SRC_nmr/compile.msg:make: *** [Makefile:163: real] Error 2
SRC_nmr/compile.msg:collect2: error: ld returned 1 exit status
SRC_nmr/compile.msg:make[1]: *** [Makefile:184: nmrc] Error 1
SRC_nmr/compile.msg:make: *** [Makefile:167: complex] Error 2

The Options are

Current settings:
  M   OpenMP switch:   -fopenmp
  O   Compiler options:-ffree-form -O2 -ftree-vectorize
-march=native -ffree-line-length-none -ffpe-summary=none
  L   Linker Flags:$(FOPT) -L../SRC_lib
  P   Preprocessor flags   '-DParallel'
  R   R_LIBS (LAPACK+BLAS):-L/home/shamik/OpenBLAS-0.3.26 -lopenblas
-lpthread
  F   FFTW options:-DFFTW3 -I/home/shamik/fftw-3.3.10/include
  FFTW-LIBS:   -L/home/shamik/fftw-3.3.10/lib -lfftw-3.3.10
  X   LIBX options:-DLIBXC -I/home/shamik/libxc-6.2.2/include
  LIBXC-LIBS:  -L/home/shamik/libxc-6.2.2/lib -lxcf03 -lxc

Please suggest.

with regards,

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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[Wien] (no subject)

[RAKESH KUMAR]

Sir,
I'm registered user of Wien2k since 2023, I want to update to latest
version. Please guide me how can I update it to latest version without
losing my settings configuration and more precious my calculated data.  And
please do let me know how can I use this wien2k package on HPC.
Thank you

Rakesh Kumar
Research Scholar
University Dept. of Physics, L.N.M.U. Darbhanga- Bihar
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[Wien] (no subject)

[Mouna Mesbahi]

hello i have wien2k_11 and my system is CuInSe2??nonmagnetic calcul , but the 
system will stop? in the third scf cycle stages the??in? lapw2 it displays" 
error in lapw2"
note: the scf cycle 1 and 2 normal ending
thank you in advance
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[Wien] (no subject)

[Lyudmila Dobysheva]

On 22.06.2012 13:23, Mouna Mesbahi wrote:
> wien2k_11 and my system is CuInSe2 nonmagnetic calcul , but
> the system will stop in the third scf cycle stages the in lapw2 it
> displays" error in lapw2" note: the scf cycle 1 and 2 normal ending

Dear Mouna Mesbahi,

Nobody is able to solve the problem with such a small information from 
you. You have to send error files, dayfile, struct file, describe 
options of the fortran installation, WIEN2k compilation, your case 
initialization and execution. After this, maybe, we'll be able to advice 
you where to find the mistake.

Best wishes
   Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax)
E-mail: lyu at otf.pti.udm.ru
  lyuka17 at mail.ru
Skype:  lyuka17, lyuka18
http://fti.udm.ru/content/view/25/103/lang,english/
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[Wien] (no subject)

[Andrea Salguero]

Dear Prof. Blaha,
I created slabs of a monoclinic structure perpendicular to the (110) and (101) 
directions, with structeditor. I obtained slabs for different thickness up to 
28. But when I increase the slabs thickness > 29 for the (101) surface and > 38 
for the (110) surface, a section of the slab at the bottom, in a direction 
longitudinal to the normal of the surface, disappear.
I'm attaching the output structure to better show what I mean.
The commands I used to generate the structure, in octave environment:
s=loadstruct ("rela2.struct");
s1=makeprimitive (s);
n=[1 0 1];
s2=makesurface (s1,n,0,29,24);
a=[1 0 0; 0 1 0; 0 0 1];
s6=makesupercell (s2,a);
savestruct (s6,"test.struct");

Again, for smaller thickness this does not happen. This does not happen either 
for other orientations (102), (120).
What can I do in this case?

With best regards,
Andrea


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[Wien] (no subject)

[Abdelouahab Riyah]

http://www.stanekstanek.pl/tkpofh.html
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[Wien] (no subject)

[Mouna Mesbahi]

hello
I want to know please is what is WIEN2k loop if I install it in an external 
hard drive in which I installed ubuntu and WIEN2k.
thank you in advance
cordially mouna Mesbahi




De?: Mouna Mesbahi 
??: "wien at zeus.theochem.tuwien.ac.at"  
Envoy? le : Dimanche 27 janvier 2013 19h49
Objet?: 


hello
Please I need your help I am launching a calculation leads to the Elements 
constituents of compounds A2IBIICIV X4VI, mysystem will stop the cycle 7 ?in 
step ?LAPW2 and I could not solve this problem
thank you in advance
cordially mouna
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[Wien] (no subject)

[Gavin Abo]

I don't understand, you would have to rephrase your question.

By the way, internal drives typically use a SATA interface.  The same 
calculation on an external drive that typically uses a USB interface 
would likely run slower due to the slower data transfer rate of this 
interface between the hard drive and computer.

On 3/2/2013 12:42 PM, Mouna Mesbahi wrote:
> hello
> I want to know please is what is WIEN2k loop if I install it in an 
> external hard drive in which I installed ubuntu and WIEN2k.
> thank you in advance
> cordially mouna Mesbahi
>

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[Wien] (no subject)

[Ghazal Bishal]

Dear developers and users,

Greetings!

We have done the spin orbit calculation (initilization calculation and
initso_lapw then runsp_lapw -so -p ).But it gives the following error
in lapw2.
we will be thankful to you if you can suggest how to overcome this

>   stop error

rm: cannot remove `.in.tmp1': No such file or directory
rm: cannot remove `.in.tmp': No such file or directory
cp: cannot stat `.in.tmp': No such file or directory
lapw2c 00403759  Unknown   Unknown  Unknown
libc.so.6  00352121D974  Unknown   Unknown  Unknown
lapw2c 0040384C  Unknown   Unknown  Unknown
lapw2c 00458478  MAIN__217  lapw2_tmp_.F
lapw2c 0049BCF0  Unknown   Unknown  Unknown
lapw2c 0049DFC1  Unknown   Unknown  Unknown
lapw2c 0047590A  Unknown   Unknown  Unknown
lapw2c 00476115  Unknown   Unknown  Unknown
lapw2c 004BBC3A  Unknown   Unknown  Unknown
lapw2c 00517AB5  Unknown   Unknown  Unknown
lapw2c 00518AE1  Unknown   Unknown  Unknown
Image  PCRoutineLine
Source
forrtl: severe (64): input conversion error, unit 5, file
/root/WIEN2k/CaMnO3/spin-orb/CaMnO3/CaMnO3.in2c
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW0 END

and without parallization we runsp_lapw -so , but again  it gives the
following error in lapw2.

>   stop error

lapw2c 00403759  Unknown   Unknown  Unknown
libc.so.6  00352121D974  Unknown   Unknown  Unknown
lapw2c 0040384C  Unknown   Unknown  Unknown
lapw2c 00458478  MAIN__217  lapw2_tmp_.F
lapw2c 0049BCF0  Unknown   Unknown  Unknown
lapw2c 0049DFC1  Unknown   Unknown  Unknown
lapw2c 0047590A  Unknown   Unknown  Unknown
lapw2c 00476115  Unknown   Unknown  Unknown
lapw2c 004BBC3A  Unknown   Unknown  Unknown
lapw2c 00517AB5  Unknown   Unknown  Unknown
lapw2c 00518AE1  Unknown   Unknown  Unknown
Image  PCRoutineLine
Source
forrtl: severe (64): input conversion error, unit 5, file
/root/WIEN2k/CaMnO3/spin-orb/CaMnO3/CaMnO3.in2c
LAPWSO END
 LAPW1 END
 LAPW1 END
 LAPW0 END

regards
Ghazal

[Wien] (no subject)

[Lyudmila Dobysheva]

23.03.2013 13:35, Ghazal Bishal ?:
> /root/WIEN2k/CaMnO3/spin-orb/CaMnO3/CaMnO3.in2c
> forrtl: severe (64): input conversion error, unit 5, file
> /root/WIEN2k/CaMnO3/spin-orb/CaMnO3/CaMnO3.in2c
> LAPWSO END

Dear Ghazal,

In both cases it says that your input file CaMnO3.in2c is incorrect. 
Maybe it was wrongly constructed during the initialization procedure, or 
during initso procedure struct file was changed (number of atoms has 
been changed) and the file in2c was not changed in accord.
So, you should repeat the initialization procedure and pay attention to 
this. If no use, send the struct and in2c files.

Best regards
   Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax)
E-mail: lyu at ftiudm.ru
 lyuka17 at mail.ru (office) lyuka17 at gmail.com (home)
Skype:  lyuka17 (home), lyuka18 (office)
http://fti.udm.ru/content/view/25/103/lang,english/
--

[Wien] (no subject)

[Mouna Mesbahi]

hello user WIEN2k
?please I want to know? how to calculate the elastic properties? with mBJ 
?potential 
thank you in advance
cordially mouna Mesbahi
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[Wien] (no subject)

[Murugan Sundareswari]

Pl.email us how to get the wave functions values that are used to calculate
Tc by McMillan's formula
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[Wien] (no subject)

[Mourad Karima]

Dear Prof.Blaha,
thanks for your quick reply 
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