[Wien] w2web: interactive/background

[HK]

Hello,

  I've configured the batch option in w2web so that the jobs only 
start when at least one CPU is free. However, users can still choose 
interactive or background in the run_scf menu.

Is there a way to deactivate these two possibilities, or do I have to 
trust all users to patiently stand in line?

Thank you,

Holger

[Wien] blank struct file

[HK]

Mohit,

can't help you there, but I have exactly the same problem with a 
struct file (Mo3Sb7), which I used 2 years ago with the pre-compiled 
linux executables.

Now with ifort/mkl, x symmetry (compiled fine thanks to Peter's and 
Gerhard's hints) does the same to me, to be precise, the copy 
struct_st option empties the struct file except for its first four 
lines. This doesn't happen all the time, for example the TiC example 
is ok. Kind of, because x symmetry can't DETERMINE LOCAL ROTATION 
MATRIX, which it should for this NaCl structure.

On the same machine, the version compiled with gfortran/goto runs 
fine. Including Mo3Sb7, TiC, and the local rotation matrices.

If somebody wants to have a look, I am copying the files below.

Holger

[All with wien2k_9.2]
I) TiC.outputs
1) ifort
For Ti:
   pointgroup is m3m (pos. iatnr!!)
   axes should be: any
   z-rotation vector:  0.  0.  1.
   y-rotation vector:  0.  0.  0.0
  WARNING !!! DET(CB)=0
   COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!
For C:
   pointgroup is m3m (pos. iatnr!!)
   axes should be: any
   z-rotation vector:  0.  0.  1.
   y-rotation vector:  1.  0.  0.0
  WARNING !!! DET(CB)=0
   COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!

2) gfortran
For Ti:
   pointgroup is m3m (pos. iatnr!!)
   axes should be: any
   z-rotation vector:  0.  0.  1.
   y-rotation vector:  0.  0.  0.0(same vectors as above)
LOCAL ROT MATRIX:   NEWOLD
1.000 0.000 0.000  1.000 0.000 0.000
0.000 1.000 0.000  0.000 1.000 0.000
0.000 0.000 1.000  0.000 0.000 1.000
  ** IATNR IN STRUCT_ST CHANGED TO A POSITIVE NUMBER **

For C:
   pointgroup is m3m (pos. iatnr!!)
   axes should be: any
   z-rotation vector:  0.  0.  1.
   y-rotation vector:  0.  0.  0.0 (different y vector)
   WARNING: LOCAL ROTATION MATRIX CHANGED
LOCAL ROT MATRIX:   NEWOLD
1.000 0.000 0.000  0.000 0.000 0.000
0.000 1.000 0.000  0.000 0.000 0.000
0.000 0.000 1.000  0.000 0.000 0.000

II) Mo3Sb7.outputs
1) ifort
   pointgroup is 4mm (neg. iatnr!!)
   axes should be: 4 || z, m n y
   z-rotation vector:  1.  0.  0.
   y-rotation vector:  0.  1.  0.2
  WARNING !!! DET(CB)=0
   COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!
   z-rotation vector:  1.  0.  0.
   y-rotation vector:  0.  1.  1.2
  WARNING !!! DET(CB)=0
   COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!
   z-rotation vector:  1.  0.  0.
   y-rotation vector:  0. -1.  1.2
  WARNING !!! DET(CB)=0
   COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!
   z-rotation vector:  1.  0.  0.
   y-rotation vector:  0.  0.  1.2
  WARNING !!! DET(CB)=0
   COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!
and end of file
-  struct:
Mo3Sb7
B   LATTICE,NONEQUIV.ATOMS:  3229_Im-3m
MODE OF CALC=RELA unit=ang
  18.063899 18.063899 18.063899 90.00 90.00 90.00
(that's it)

2) gfortran

   pointgroup is 4mm (neg. iatnr!!)
   axes should be: 4 || z, m n y
   z-rotation vector:  1.  0.  0.
   y-rotation vector:  0.  1.  0.2
   WARNING: LOCAL ROTATION MATRIX CHANGED
LOCAL ROT MATRIX:   NEWOLD
0.000 0.000 1.000  1.000 0.000 0.000
0.000 1.000 0.000  0.000 1.000 0.000
   -1.000 0.000 0.000  0.000 0.000 1.000

- struct:

Mo3Sb7
B   LATTICE,NONEQUIV.ATOMS:  3229_Im-3m
MODE OF CALC=RELA unit=ang
  18.063899 18.063899 18.063899 90.00 90.00 
90.00
ATOM  -1: X=0.3432 Y=0. Z=0.
   MULT= 6  ISPLIT=-2
   -1: X=0.6568 Y=0. Z=0.
   -1: X=0. Y=0.3432 Z=0.
   -1: X=0. Y=0.6568 Z=0.
   -1: X=0. Y=0. Z=0.3432
   -1: X=0. Y=0. Z=0.6568
Mo1NPT=  781  R0=0.0001 RMT=2.5000   Z: 42.0
LOCAL ROT MATRIX:0.000 0.000 1.000
  0.000 1.000 0.000
 -1.000 0.000 0.000
ATOM  -2: X=0.2500 Y=0. Z=0.5000
   MULT= 6  ISPLIT=-2
   -2: X=0.7500 Y=0. Z=0.5000
   -2: X=0. Y=0.2500 Z=0.5000
   -2: X=0. Y=0.7500 Z=0.5000
   -2: X=0.5000 Y=0. Z=0.2500
   -2: X=0.5000 Y=0. Z=0.7500
Sb1NPT=  781  R0=0.0001 RMT=2.5000   Z: 51.0
LOCAL ROT MATRIX:0.000 0.000 1.000
  

[Wien] mkl

[HK]

Hi,

we installed the intel compiler and mkl on linux (64 bit, i870); 
however there's still a fatal error when compiling wien2k_09.2.

Apparently the f90 looks for mkl, but that is nowhere:

f90 -o ./aimc moduls.o charge.o  gbass.o  gener.o  aim.o 
main1.o  outin.o  radial.o  reduc.o  rsur.o 
rotat.o  rotate.o  rotato.o  rotdef1.o sternb.o 
sum.o  vnorm.o  ylm.o  dtylm.o  sumd.o  grhosphe.o 
dradial.o  gen_change.o  rotat_back.o rotate_back.o 
gen_brav.o  interst.o  sphere.o  init.o  onestep.o 
rsurf.o  gauleg.o  critic.o  surf.o integrho.o follow.o interp.o 
cputim.o jacobi.o ludcmp.o spline.o doit.o dtdtylm.o sumdd.o 
hrhosphe.o matprod.o readcs.o dipole.o rho.o cossin.o  intlib.o 
davint.o d1mach.o sortag.o follown.o SplineFit.o CheckCSpline.o  -FR 
-mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback 
-L/opt/intel/11.0/074/mkl/lib/em64t -pthread -i-static -lmkl_lapack 
-lmkl -lguide
ld: cannot find -lmkl
make[1]: *** [aimc] Error 1
make[1]: Leaving directory `/huge/band/wienintel/SRC_aim'
make: *** [complex] Error 2

To check for mkl in the given dir:
ls -al /opt/intel/Compiler/11.1/072/mkl/lib/em64t/
-rwxr-xr-x 1 root root 19930316 Mar 25 18:04 libmkl_avx.so
-rwxr-xr-x 1 root root   639316 Mar 25 18:09 libmkl_blacs_intelmpi_ilp64.so
-rwxr-xr-x 1 root root   404221 Mar 25 18:05 libmkl_blacs_intelmpi_lp64.so
-rwxr-xr-x 1 root root  398 Mar 25 18:03 libmkl_core.so

to look for mkl everywhere (as root):
$find / -name mkl -ls
$

i.e. nothing found.

Any ideas?

Thanks,
Holger 

[Wien] gotolibs

[HK]

Hi,

could someone please point me into the right direction. I am trying 
to compile w2k within the newest Debian linux, and would like to try 
the gotolibs option in siteconfig_lapw. But, where do I find gotolibs?

Thank you,

Holger