Dear Gregor, Thanks for your reply. I will try to calculate according to your suggestion. Best regards, Ling Bai
Dear Gregor, I'd like to add some information. I use the version v26e, need to construct MLWFs with SOC and calculate the Pauli spin matrices for Wannier interpolation. But as far as I know, v26e does not support local orbitals. I am wondering if there is reasonable to add 'lo=' in my inpgen input file? Best regards, Ling Bai
Dear Gregor, Yes, I use v26 version. Here is my inp file.
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strho=F,film=F,dos=F,isec1=99,ndir= 0,secvar=F bcc Niobium any any ,invs=T,zrfs=F,invs2=F,jspins=1,l_noco=F,l_J=F -3.14072611 3.14072611 3.14072611 3.14072611 -3.14072611 3.14072611 3.14072611 3.14072611 -3.14072611 -3.14072611 1.00000000 pbe non-relativi igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng=-0.100D-11 1 ********************************** Nb 41 12 12 981 2.300000 0.014000 1,force =T,nlo= 0,llo= 0.000000 0.000000 0.000000 4.000000 ********************************** 15.000000 12.500000 vchk=F,cdinf=F,pot8=F,gw=0,gw_neigd= 0 lpr=0,form66=F,l_f=F,eonly=F,eig66=F,soc66=F 6 1 0 Window # 1 -0.80000 1.00000 5.00000 5.00000 =kmax gauss=F 0.00050tria=F 0.000000 0.000000,l_soc=T,spav=F,off=F frcor=F,slice=F,ctail=T,disp=F,kcrel=0,u2f=F,f2u=F,bmt=F itmax=29,maxiter= 99,imix= 7,alpha=0.0500,spinf= 2.00 swsp=F 0.00 lflip=F 1 vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000 iplot=F,score=F,plpot=F,band=F 0 0.000000 0.000000,nnne= 0,pallst=F xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001 relax 111 emin_dos= -0.50000,emax_dos= 0.50000,sig_dos= 0.01500 nkpt= 218,nx=25,ny=25,nz=25
After I "grep lost out", I get
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[lbai@a01 1-scf]$ grep lost out 0.34058072 electrons lost from core.
It is really above 0.01. I add ' lo="4s 4p" ' in inp_Rh and rerun the task. It run successfully this time. Many thanks for your help! Best regards, Ling Bai
Dear developers, I am doing a scf calculation about metal Rb with SOC. Here is my input-generator file
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bcc Niobium &input film=f cartesian=f cal_symm=t/ &lattice latsys='cI' a0=1.8897269 a=3.324 / 1 41 0.0 0.0 0.0 &soc 0.0 0.0 / &atom element="Nb" rmt=2.3 jri=981 lmax=12 lnonsph=6 / &comp kmax=5.0 gmaxxc=12.5 gmax=15.0 / &kpt div1=25 div2=25 div3=25 tkb=0.0005 / &end /
After I change itmax=29 in inp and run fleur.x, the output file shows the following message:
it seems that there is something wrong with the first electronic step. What should I do to fix the mistake? Hope for your help. Best regards, Ling Bai
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