[Pw_forum] Plot Wannier density with cp.x
Meli Rocco
rocco.meli at epfl.ch
Sat May 28 14:43:58 CEST 2016
Dear All,
I am trying to compute Wannier functions. Unfortunately I didn’t managed to make wannier90 work (the code does not converges after 1000 iterations), therefore I switched to cp.x. I performed a SCF calculation at first (to obtain a converged KS ground state), then a CP-WF calculation with the option CALWF=4 (in order to obtain the converged Wannier ground state). I managed to obtain Wannier centers (in the .wfc file) and they are as expected. Wannier spreads are in fort.24 and look quite good too. Now I would like to plot the density for some selected Wannier function. I tried to use CALWF=1 with NWF=4 (and with the default vale WFFORT=40) but no density seems to be printed (it should be in unit 40). I tried a restart from the SCF as well as a new calculation with CPWF without success.
I included my input file below. What am I doing wrong? How can I obtain the density of selected Wannier functions obtained with cp.x (possibly in a format that VMD or XCrysDen understand, preferably a Cube file)?
I am using QE version 5.0.2 but I can easily access other versions too. My input for the first CP-WF calculation is the following:
&CONTROL
calculation='cp-wf',
restart_mode='restart',
title='0_q1_cpwf',
prefix='0_q1',
wf_collect=.TRUE.,
outdir='tmp',
tstress=.false.,
tprnfor=.true.,
saverho=.true.,
pseudo_dir='/home/meli/pseudo',
ndr=50,
ndw=51,
nstep=1000,
iprint=1,
dt = 1.0d0,
ekin_conv_thr = 1.0d-8,
etot_conv_thr = 1.0d-6,
forc_conv_thr = 1.0d-2,
/
&SYSTEM
ibrav=8,
celldm(1)=20.463430107,
celldm(2)=0.8660254037844387,
celldm(3)=0.9249151312417805,
nat=96,
ntyp=4,
ecutwfc=70,
tot_charge=1
/
&ELECTRONS
emass=400.D0,
emass_cutoff=3.D0,
orthogonalization='Gram-Schmidt',
tcg=.true.,
passop=0.3,
maxiter=250,
conv_thr=1.d-8,
/
&IONS
ion_dynamics = "none",
/
&WANNIER
wfsd = 3
calwf = 4
nit = 100
nsd = 100
nsteps = 200
tolw = 1.0D-14
/
ATOMIC_SPECIES
Al 26.9815 Al.cpi.UPF
N 14.007 N.pbe-mt_fhi.UPF
O 15.999 O_felix_ABINIT.pp
In 114.818 In_nonlcc.cpi.UPF
ATOMIC_POSITIONS (alat)
Al 0.833367149 -0.577350409 -0.926582146
Al 0.333364210 -0.577350502 -0.926581467
Al 0.583366741 -0.433013000 -0.926581747
Al 0.833367149 -0.288674591 -0.926582146
Al 0.083365312 -0.433013000 -0.926581934
Al 0.333364210 -0.288674498 -0.926581467
Al 0.583366510 -0.144337444 -0.926581888
Al 0.833366806 -0.866025000 -0.926582159
Al 0.083365025 -0.144337605 -0.926582015
Al 0.333364124 -0.866025000 -0.926581404
Al 0.583366510 -0.721688556 -0.926581888
Al 0.083365025 -0.721688395 -0.926582015
Al 0.833366364 -0.577350254 -0.464125299
In 0.333365119 -0.577350322 -0.464125789
In 0.583365982 -0.433013000 -0.464125973
Al 0.833366364 -0.288674746 -0.464125299
Al 0.083365679 -0.433013000 -0.464125270
In 0.333365119 -0.288674678 -0.464125789
Al 0.583365864 -0.144337642 -0.464125646
Al 0.833366118 -0.866025000 -0.464125069
Al 0.083365630 -0.144337679 -0.464125137
Al 0.333365184 -0.866025000 -0.464125516
Al 0.583365864 -0.721688358 -0.464125646
Al 0.083365630 -0.721688321 -0.464125137
Al 0.666546702 -0.577350328 -0.695353067
Al 0.166545322 -0.577350192 -0.695353291
In 0.416545452 -0.433013000 -0.695353391
Al 0.666546702 -0.288674672 -0.695353067
Al 0.916546325 -0.433013000 -0.695353300
Al 0.166545322 -0.288674808 -0.695353291
Al 0.416545614 -0.144337684 -0.695353219
Al 0.666546786 -0.866025000 -0.695353008
Al 0.916546407 -0.144337690 -0.695353185
Al 0.166545399 -0.866025000 -0.695353166
Al 0.416545614 -0.721688316 -0.695353219
Al 0.916546407 -0.721688310 -0.695353185
Al 0.666546992 -0.577350445 -0.232896826
Al 0.166544901 -0.577350296 -0.232896548
Al 0.416545373 -0.433013000 -0.232897391
Al 0.666546992 -0.288674555 -0.232896826
Al 0.916546260 -0.433013000 -0.232896408
Al 0.166544901 -0.288674704 -0.232896548
Al 0.416545560 -0.144337509 -0.232897164
Al 0.666547035 -0.866025000 -0.232896541
Al 0.916546260 -0.144337563 -0.232896247
Al 0.166545143 -0.866025000 -0.232896498
Al 0.416545560 -0.721688491 -0.232897164
Al 0.916546260 -0.721688437 -0.232896247
N 0.833487081 -0.577350219 -0.287369821
N 0.333484396 -0.577350420 -0.287370796
N 0.583487176 -0.433013000 -0.287370611
N 0.833487081 -0.288674781 -0.287369821
N 0.083485316 -0.433013000 -0.287369844
N 0.333484396 -0.288674580 -0.287370796
N 0.583486959 -0.144337508 -0.287370261
N 0.833486701 -0.866025000 -0.287369576
N 0.083485178 -0.144337794 -0.287369852
N 0.333484695 -0.866025000 -0.287370426
N 0.583486959 -0.721688492 -0.287370261
N 0.083485178 -0.721688206 -0.287369852
N 0.833486732 -0.577350177 -0.749825024
N 0.333485057 -0.577350119 -0.749824847
N 0.583486906 -0.433013000 -0.749824160
N 0.833486732 -0.288674823 -0.749825024
N 0.083485621 -0.433013000 -0.749825202
N 0.333485057 -0.288674881 -0.749824847
N 0.583486874 -0.144337732 -0.749824551
N 0.833486791 -0.866025000 -0.749824913
N 0.083485567 -0.144337895 -0.749825127
N 0.333484981 -0.866025000 -0.749824370
N 0.583486874 -0.721688268 -0.749824551
N 0.083485567 -0.721688105 -0.749825127
N 0.666426654 -0.577350436 -0.056139351
N 0.166422654 -0.577350249 -0.056139334
N 0.416422805 -0.433013000 -0.056138420
N 0.666426654 -0.288674564 -0.056139351
N 0.916425276 -0.433013000 -0.056139504
N 0.166422654 -0.288674751 -0.056139334
N 0.416422998 -0.144337361 -0.056138819
N 0.666426386 -0.866025000 -0.056139494
N 0.916424825 -0.144337702 -0.056139607
N 0.166422684 -0.866025000 -0.056139633
N 0.416422998 -0.721688639 -0.056138819
N 0.916424825 -0.721688298 -0.056139607
N 0.666425013 -0.577350146 -0.518597575
N 0.166423379 -0.577350142 -0.518597801
O 0.416423532 -0.433013000 -0.518597810
N 0.666425013 -0.288674854 -0.518597575
N 0.916425163 -0.433013000 -0.518597579
N 0.166423379 -0.288674858 -0.518597801
N 0.416423697 -0.144337876 -0.518597723
N 0.666424865 -0.866025000 -0.518597563
N 0.916425168 -0.144337635 -0.518597411
N 0.166423659 -0.866025000 -0.518597656
N 0.416423697 -0.721688124 -0.518597723
N 0.916425168 -0.721688365 -0.518597411
In order to (unsuccessfully) compute the density of four selected Wannier function I added
PLOT_WANNIER
79
159
63
188
and NWF=4 and changed CALWF=4 to CALWF=1. I noticed that only the first line of the PLOT_WANNIER card is taken into account, the other being ignored (this is what I expect with CALWF=5, not CALWF=1).
Thank you very much for you help.
Best regards,
Rocco
M.Sc. Student @ EPFL
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