Dear win2k-team,

I am trying to run wien2wannier on a spin-orbit GaAs - case, but
experiencing problems when running *x wannier90 - so*.




*Some information that may be helpful:*- I am running wien2k version 14.2
on a machine of type
model: HP EliteBook 8470
architecture: x86_64, intel i7 processor
operating system: Linux
Fortran compiler: ifort folder
math libraries: mkl (composer xe 2013.4.183)

I am trying to run wien2wannier on a spin-orbit GaAs - case.

Initialization details:
k-mesh: 600
rkmax: 7
VXC potential

I first run a spin-polarized wien-calculation, then add spin-orbit coupling
and finally one where I force magnetization to zero - as
recommended by the wien2wannier-manual:

*runsp_lapw -ec 0.0001 -NI*
*runsp_lapw -so -ec 0.0001 -NI*
*runsp_c_lapw -so -ec 0.0001 -NI*

Having obtained the necessary input-data for bands (case.spaghettidn_ene
and case.spaghettiup_ene), I proceed
with wien2wannier following Mr. Elias Assmann's guide  (
https://github.com/wien2wannier/wien2wannier/wiki/wien2wannier-with-SOC):

prepare_w2wdir WANN
init_w2w -up  (kmesh: 8 8 8; Nmin Nmax= 21 28; Ga:s,p projections added
twice)
x lapw1 -up; x lapw1 -dn; x lapwso -up; x w2w -so -up; x w2w so -dn

All of the above works without any suspicious output. When running
wannier99.x however, the program stops working.

x wannier90 -so

output:
>>> (x) w2waddsp: neither mmn nor amn files present -- nothing to do -> exit

USAGE:    /home/juri/Desktop/Dara_stuff/Wien2k/WIEN2k/x PROGRAMNAME [flags]

PURPOSE:runs WIEN executables:  afminput,aim,arrows,broadening,cif2struct,
      clmaddsub,clmcopy,clminter,convham,conv2prim,dftd3,dipan,dmftproj,
      dstart,eosfit,eosfit6,filtvec,findbands,fleur2wien,hex2rhomb,hf,
      initxspec,irrep,joint,joinvec,kgen,kram,lapw0,lapw1,lapw2,
      lapw3,lapw5,lapw7,lapwdm,lapwso,lcore,lorentz,lstart,mini,mixer,nn,
      optimize,orb,pairhess,plane,rhomb_in5,sgroup,shifteig,spaghetti,
      struct2cif,struct2poscar,struct_afm_check,sumpara,supercell,symmetry,
      symmetso,telnes3,tetra,txspec,wannier90,w2w,w2waddsp,wplot,xspec

FLAGS:
-f FILEHEAD ->    FILEHEAD for path of struct & input-files
-t/-T ->    suppress output of running time
-h/-H ->    help
-d    ->    create only the def-file
-up   ->    runs up-spin
-dn   ->    runs dn-spin
-du   ->    runs up/dn-crossterm
-sc   ->    runs semicore calculation
-c    ->    complex calculation (no inversion symmetry present)
-p    ->        run lapw0/1/2/hf/so/dm/optic in parallel (needs .machines
or .processes file)
-scratch dir/ ->defines (and makes) ./ variable
-grr  ->        lapw0 for mBJ or hf (using WANN.in0_grr)
-eece ->        for hybrid-functionals (lapw0,lapw2,mixer,orb,sumpara)
-band ->        for lapw1/2/hf bandstructures: uses *klist_band
-orb  ->    runs lapw1 with LDA+U/OP or B-ext correction, mixer with dmat
-it   ->    runs lapw1 with iterative diagonalization
-noHinv   ->    runs lapw1 with iterative diag. without  Hinv
-noHinv0  ->    runs lapw1 with iterative diag. writing new Hinv
-nohns ->    runs lapw1 without HNS
-nmat_only->    runs lapw1 and yields only the matrixsize
-nmr  ->    runs lapw1 in NMR mode
-in1orig  ->    runs lapw2 but does not modify case.in1
-emin X ->    runs lapw2 with EMIN=X (in WANN.in2c)
-all X Y ->    runs lapw2 with ALL and E-window X-Y (in WANN.in2c)
-qtl  ->        runs lapw2 and calculates QTL
-alm  ->        runs lapw2 and calculates ALM,BLM
-almd  ->       runs lapw2 and calculates ALM,BLM in lapw2 for DMFT
(Aichhorn)
-qdmft ->       runs lapw2 and calculates charges including DMFT (Aichhorn)
-help_files ->  runs lapw2 and creates case.helpXX files
-vresp->        runs lapw2 and creates case.vrespval (for TAU/meta-GGA)
-fermi->        runs lapw2 with FERMI switch
-efg  ->        runs lapw2 with EFG switch
-so   ->    runs lapw2/optic/spaghetti with def-file for spin-orbit calc.
-hf  ->         runs lapw2 with Hartree-Fock/hybrid vectors
-diaghf  ->     calculates only the diagonal elements of HF Hamiltonian
-nonself  ->    calculates hf with Ex only (no eigenvalues/vectors)
-fbz   ->    runs kgen and generates a full mesh in the BZ
-fft  ->        runs dstart only up to case.in0_std creation
-super->        runs dstart and creates new_super.clmsum (and not
WANN.clmsum)
-lcore->        runs dstart with WANN.rsplcore (produces WANN.clmsc)
-sel  ->        use reduced vector file in lapw7
-settol 0.000x -> run sgroup with different tolerance
-sigma->        run lstart with case.inst_sigma (autogenerated) for
diff.dens.
-rxes->         run tetra using case.rxes weight file for RXES-spectroscopy.
-rxesw E1 E2->  run tetra and create case.rxes file for RXES for energies
E1-E2
-enefile    ->  spaghetti+tetra with case.energy instead case.qtl (only
tot-DOS)
-delta->        run arrows program with difference between two structures
-copy ->        runs pairhess and copies .minpair to .minrestart and
.minhess
-telnes  ->     run qtl after generating case.inq based on case.innes
-txt  ->        runs cif2struct using case.txt (see UG)
-pp   ->        run wannier90 in "preprocessing mode"
-wf N ->        run wplot for Wannier function N
-efermi EF  ->  run findbands (unit:Ryd) / shifteig (unit:eV) with Fermi
energy EF
-emax Y ->      for findbands
x w2waddsp
 No WANN.eig file found. Needed for interpolation
Error: examine the output/error file for details
0.0u 0.0s 0:00.06 50.0% 0+0k 0+24io 0pf+0w

I have however confirmed that the files case.amnup and case.amndn etc are
present in the folder. Furthermore, no files in the WANN-files contain any
information on errors!

I have added the WANN-folder and GaAs.struc - file.

Feel free to ask for more information/files.

best regards,
Dara Goldar, Masters student
NTNU/ Norwegian Defence Establishment
​
 WANN.zip
<https://drive.google.com/file/d/0B5eQzmkKCLsrUEU0T0FmNnJKTmM/view?usp=drive_web>
​

Attachment: GaAs.struct
Description: Binary data

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