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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
