[Wien] Error running wannier90.x for GaAs spin-orbit coupling wien2wannier
Dara Goldar
dara.goldar at gmail.com
Sun Dec 4 12:29:41 CET 2016
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>
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