Re: [Wien] Generating the klist for Si in perpendicular direction to Gamma-X lines
Dear Mohammed, I recently went through this exercise and attach the klist file. The transverse direction (-K1, K1) is generated "by hand" as Peter pointed out. I hope it will help. Best regards Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster University JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada Email: rub...@mcmaster.ca Tel: +1-905-525-9140, ext. 24094 Web: http://olegrubel.mcmaster.ca On 11/16/2019 6:16 AM, Peter Blaha wrote: You cannot do this fully in xcrysden. My suggestion: generate a k-mesh at the X point (perpendicular to Gamma-X, i.e. X-W direction). Edit the corresponding klist file in an editor and replace the coordinate concerning the X-point in all lines to a value where the CBM is. Am 16.11.2019 um 10:40 schrieb Bara abujafar: Dear Wien2k users and developers, Hi! I am interested in calculating the effective mass of Silicon(Si) in perpendicular direction(perpendicular to gamma-X high symmetry lines)(light transverse effective mass). My question is how to generate the klist for calculating the band structure between two generic k-points using XcrysDen program, for example Si in diamond structure? The band structure for Si is an indirect band gap. The minimum conduction band is between Gamma & X high symmetry lines. Thanks a lot in advance. With best regards Mohammed Abu-Jafar ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -1000 152 2.0 -800 152 2.0 -600 152 2.0 -500 152 2.0 -400 152 2.0 -300 152 2.0 -200 152 2.0 -100 152 2.0 GAMMA 000 152 2.0 100 152 2.0 200 152 2.0 300 152 2.0 400 152 2.0 500 152 2.0 600 152 2.0 800 152 2.0 1000 152 2.0 1200 152 2.0 1400 152 2.0 1600 152 2.0 1800 152 2.0 2000 152 2.0 9200 152 2.0 9400 152 2.0 9600 152 2.0 9800 152 2.0 10000 152 2.0 10200 152 2.0 10400 152 2.0 10600 152 2.0 10800 152 2.0 11000 152 2.0 11200 152 2.0 11400 152 2.0 11600 152 2.0 11800 152 2.0 12000 152 2.0 12200 152 2.0 12400 152 2.0 12600 152 2.0 12800 152 2.0 13000 152 2.0 13200 152 2.0 13400 152 2.0 13600 152 2.0 13800 152 2.0 14000 152 2.0 14200 152 2.0 14400 152 2.0 14600 152 2.0 14800 152 2.0 15000 152 2.0 X 13200 132 2.0 -K1 182 182 -182 216 2.0 182 20 -20 216 2.0 182 18 -18 216 2.0 182 16 -16 216 2.0 182 14 -14 216 2.0 182 12 -12 216 2.0 182 10 -10 216 2.0 1828 -8 216 2.0 1826 -6 216 2.0 1825 -5 216 2.0 1824 -4 216 2.0 1823 -3 216 2.0 1822 -2 216 2.0 1821 -1 216 2.0 18200 216 2.0 182 -11 216 2.0 182 -22 216 2.0 182 -33 216 2.0 182 -44 216 2.0 182 -55 216 2.0 182 -66 216 2.0 182 -88 216 2.0 182 -10 10 216 2.0 182 -12 12 216 2.0 182 -14 14 216 2.0 182 -16 16 216 2.0 182 -18 18 216 2.0 182 -20 20 216 2.0 K1 182 -182 182 216 2.0 END ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Beween non spin polarized and spin polarized calculations
Since the ground state of the Au metal is non magnetic, does it mean that the Au metal is diamagnetic or paramagnetic and why ? -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Generating the klist for Si in perpendicular direction to Gamma-X lines
You cannot do this fully in xcrysden. My suggestion: generate a k-mesh at the X point (perpendicular to Gamma-X, i.e. X-W direction). Edit the corresponding klist file in an editor and replace the coordinate concerning the X-point in all lines to a value where the CBM is. Am 16.11.2019 um 10:40 schrieb Bara abujafar: Dear Wien2k users and developers, Hi! I am interested in calculating the effective mass of Silicon(Si) in perpendicular direction(perpendicular to gamma-X high symmetry lines)(light transverse effective mass). My question is how to generate the klist for calculating the band structure between two generic k-points using XcrysDen program, for example Si in diamond structure? The band structure for Si is an indirect band gap. The minimum conduction band is between Gamma & X high symmetry lines. Thanks a lot in advance. With best regards Mohammed Abu-Jafar ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Bug for RLOs (relativistic LOs) in lapw2
Dear WIEN2k users, Unfortunately there is a severe bug in lapw2, when using RLOs in spin-orbit calculations for atoms which do not have p-semicore states. In other words: NO problems with the following case.inso: WFFIL 4 0 0 llmax,ipr,kpot -10 1.9Emin, Emax 0 0 1 h,k,l (direction of magnetization) 1 number of atoms with RLO 1 -3.77 0.0001 STOP atom-number, E-param for RLO 0 0 number of atoms without SO, atomnumbers because atom 1 (eg. Au) has a semicore state and RLOs were ok in this case. --- WFFIL 4 0 0 llmax,ipr,kpot -10 1.9Emin, Emax 0 0 1 h,k,l (direction of magnetization) 1 number of atoms with RLO 1 0.30 0.000 CONT atom-number, E-param for RLO 0 0 number of atoms without SO, atomnumbers Such an RLO (eg. for elements like Pb, Hg, Xe) is for valence electrons and this caused a wrong E-parameter for the RLO in lapw2. The most easy way to check your calculations is: grepline :NEC01 '*scf' 1 where the "charge leakage" should be almost identical in calculations with/without SO or RLOs. Wrong calculations show a severe deviation and large charge leakage. - The fix is very simple and concerns only one line in atpar.F of SRC_lapw2, where the energy parameter is set for the RLO. A modified atpar.F is attached. Copy it into SRC_lapw2 and recompile using make complex cp lapw2c .. Regards -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- SUBROUTINE ATPAR (REL,NAT,JATOM,LATOM,cform,ZZ) use param use defs use struk use lo; USE atspdt, only: e=>el,p,dp,pe,dpe,pei,e_store USE parallel use normal IMPLICIT REAL*8 (A-H,O-Z) #ifdef Parallel INCLUDE 'mpif.h' #endif CHARACTER*4 cform LOGICAL REL dimensionemist2(0:lomax,nloat) ! COMMON /RADFU/ RRAD1(NRAD,0:LMAX2),RADE1(NRAD,0:LMAX2), & RRAD2(NRAD,0:LMAX2),RADE2(NRAD,0:LMAX2) COMMON /POTNLC/ VR(NRAD) COMMON /UHELP/ A(NRAD),B(NRAD),AP(NRAD),BP(NRAD),AE(NRAD), & BE(NRAD) ! common /normal/ pu1u1(0:lxdos,0:lxdos),pu1ue(0:lxdos,0:lxdos) & ! ,pu1u2(0:lxdos,0:lxdos,nloat),pueue(0:lxdos,0:lxdos) & ! ,pueu2(0:lxdos,0:lxdos,nloat),pu2u2(0:lxdos,nloat,0:lxdos,nloat) real*8 vr_tmp(nrad) !- !.READ TOTAL SPHERICAL POTENTIAL V(0,0) OF TAPE18=VSP ! NORM OF V(0,0)=V00(R)*R/SQRT(4.D0*PI) vr_tmp=0.0d0 if (myid_vec.eq.0) then if (myid_atm.eq.0) then do i=1,npe_atm READ(18,1980) IDUMMY READ(18,2000) READ(18,2031) READ(18,2022) ( VR_tmp(J), J=1,JRI(i) ) READ(18,2031) READ(18,2030) idest=idummy-jatom if (idest.eq.0) then vr=vr_tmp else #ifdef Parallel call mpi_send(vr_tmp,nrad,mpi_double_precision,idest,0,mpi_vec_comm,ierr) #endif endif if (idummy.eq.nat) exit enddo else #ifdef Parallel call mpi_recv(vr_tmp,nrad,MPI_DOUBLE_PRECISION,0,mpi_any_tag,mpi_vec_comm,statusmpi,ierr) vr=vr_tmp #endif endif endif #ifdef Parallel CALL MPI_BCAST(vr,nrad,MPI_DOUBLE_PRECISION,0,mpi_atoms_comm, ierr) #endif DO J=1,JRI(JATOM) VR(J)=VR(J)/2.0D0 enddo nlo=0 nlov=0 nlon=0 ! nlo #LO on this atom, nlov #LO up til now, nlon #LO left ilo(0:lmax2)=0 DO i=1,jatom e(0:lmax2)=e_store(0:lmax2,i) elo(0:lomax,1:nloat)=elo_store(0:lomax,1:nloat,i) IF(i.EQ.jatom) THEN DO l=0,lmax2 lapw(l)=.TRUE. IF(e(l).GT.150.) THEN e(l)=e(l)-200.d+0 lapw(l)=.FALSE. ENDIF ENDDO
[Wien] Generating the klist for Si in perpendicular direction to Gamma-X lines
Dear Wien2k users and developers,Hi!I am interested in calculating the effective mass of Silicon(Si) in perpendicular direction(perpendicular to gamma-X high symmetry lines)(light transverse effective mass). My question is how to generate the klist for calculating the band structure between two generic k-points using XcrysDen program, for example Si in diamond structure? The band structure for Si is an indirect band gap. The minimum conduction band is between Gamma & X high symmetry lines. Thanks a lot in advance.With best regardsMohammed Abu-Jafar ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
