Commit 733e098e authored by Matthias Redies's avatar Matthias Redies

Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop

parents bf25e628 9bf05e70
...@@ -57,7 +57,7 @@ Hydrogen (APW+lo used for actual calculation) ...@@ -57,7 +57,7 @@ Hydrogen (APW+lo used for actual calculation)
**Compounds: ** **Compounds: **
** BH'_3_' ** ** BH<sub>3</sub> **
``` ```
Diborane molecule with LDA using film setup Diborane molecule with LDA using film setup
...@@ -85,7 +85,7 @@ Diborane molecule with LDA using film setup ...@@ -85,7 +85,7 @@ Diborane molecule with LDA using film setup
Bond-length plot: ![](img/Diborane.png) Bond-length plot: ![](img/Diborane.png)
** H'_2_'O ** ** H<sub>2</sub>O **
Elemental input for H2O (Ice II): Elemental input for H2O (Ice II):
...@@ -263,7 +263,7 @@ B (tricl) (APW+lo used for actual calculation) ...@@ -263,7 +263,7 @@ B (tricl) (APW+lo used for actual calculation)
**Compounds: ** **Compounds: **
** BH'_3_' ** [See Hydrogen](#hydrogen) ** BH<sub>3</sub> ** [See Hydrogen](#hydrogen)
...@@ -364,9 +364,9 @@ monoclinic oxygen (introduce magn. moment with the swsp=T switch!) (APW+lo used ...@@ -364,9 +364,9 @@ monoclinic oxygen (introduce magn. moment with the swsp=T switch!) (APW+lo used
**Compounds: ** **Compounds: **
**H'_2_'O**: [See Hydrogen](#hydrogen) **H<sub>2</sub>O**: [See Hydrogen](#hydrogen)
**TiO'_2_'**: [See Ti](#titanium) **TiO<sub>2</sub>**: [See Ti](#titanium)
**ZnO**: [See Zn](%zink) **ZnO**: [See Zn](%zink)
...@@ -758,7 +758,7 @@ Bandstructure-plot: ![](img/Ti_band.png) ...@@ -758,7 +758,7 @@ Bandstructure-plot: ![](img/Ti_band.png)
**Compounds:** **Compounds:**
**TiO'_2_'**: **TiO<sub>2</sub>**:
``` ```
TiO2 Rutile TiO2 Rutile
...@@ -1763,7 +1763,7 @@ bcc tantalum ...@@ -1763,7 +1763,7 @@ bcc tantalum
**Compounds: ** **Compounds: **
**Ta'_2_'D**: **Ta<sub>2</sub>D**:
``` ```
Ta2D from ICSD database (http://icsd.fiz-karlsruhe.de/) #61486 Ta2D from ICSD database (http://icsd.fiz-karlsruhe.de/) #61486
......
#Examples by Lattice #Examples by Lattice
#CrInp #Cr Inp
``` ```
bcc Cr bcc Cr
...@@ -17,7 +17,7 @@ bcc Cr ...@@ -17,7 +17,7 @@ bcc Cr
&comp kmax=5.2 gmaxxc=12.5 gmax=15.0 / &comp kmax=5.2 gmaxxc=12.5 gmax=15.0 /
&kpt div1=24 div2=24 div3=24 tkb=0.0005 / &kpt div1=24 div2=24 div3=24 tkb=0.0005 /
``` ```
#AgInp #Ag Inp
``` ```
fcc silver fcc silver
...@@ -32,7 +32,7 @@ fcc silver ...@@ -32,7 +32,7 @@ fcc silver
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 / &comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=25 div2=25 div3=25 tkb=0.0005 / &kpt div1=25 div2=25 div3=25 tkb=0.0005 /
``` ```
#FeInp #Fe Inp
``` ```
bcc Fe bcc Fe
...@@ -47,7 +47,7 @@ bcc Fe ...@@ -47,7 +47,7 @@ bcc Fe
&comp kmax=5.2 gmaxxc=12.5 gmax=15.0 / &comp kmax=5.2 gmaxxc=12.5 gmax=15.0 /
&kpt div1=27 div2=27 div3=27 tkb=0.0005 / &kpt div1=27 div2=27 div3=27 tkb=0.0005 /
``` ```
#MnInp #Mn Inp
``` ```
tet manganese tet manganese
...@@ -64,7 +64,7 @@ tet manganese ...@@ -64,7 +64,7 @@ tet manganese
&comp kmax=5.2 gmaxxc=13.0 gmax=15.5 / &comp kmax=5.2 gmaxxc=13.0 gmax=15.5 /
&kpt div1=28 div2=28 div3=20 tkb=0.0005 / &kpt div1=28 div2=28 div3=20 tkb=0.0005 /
``` ```
#InInp #In Inp
``` ```
bct In bct In
...@@ -79,7 +79,7 @@ bct In ...@@ -79,7 +79,7 @@ bct In
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 / &comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=17 div2=17 div3=13 tkb=0.0005 / &kpt div1=17 div2=17 div3=13 tkb=0.0005 /
``` ```
#BrInp #Br Inp
``` ```
Bromium(o) Bromium(o)
...@@ -97,7 +97,7 @@ Bromium(o) ...@@ -97,7 +97,7 @@ Bromium(o)
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 / &comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1= 4 div2= 8 div3= 4 tkb=0.0005 / &kpt div1= 4 div2= 8 div3= 4 tkb=0.0005 /
``` ```
#HBrInp #HBr Inp
``` ```
HBr oF (ICSD # 28842) HBr oF (ICSD # 28842)
...@@ -122,7 +122,7 @@ HBr oF (ICSD # 28842) ...@@ -122,7 +122,7 @@ HBr oF (ICSD # 28842)
0 1 0 0.0 0 1 0 0.0
0 0 -1 0.0 / ! we leave out the centering translation 0 0 -1 0.0 / ! we leave out the centering translation
``` ```
#HgOInp #HgO Inp
``` ```
HgO from ICSD database (http://icsd.fiz-karlsruhe.de/) #16627 HgO from ICSD database (http://icsd.fiz-karlsruhe.de/) #16627
...@@ -148,7 +148,7 @@ HgO from ICSD database (http://icsd.fiz-karlsruhe.de/) #16627 ...@@ -148,7 +148,7 @@ HgO from ICSD database (http://icsd.fiz-karlsruhe.de/) #16627
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 / &comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&exco xctyp="pz" / &exco xctyp="pz" /
``` ```
#Ta2HInp #Ta<sub>2</sub>H Inp
``` ```
Ta2D from ICSD database (http://icsd.fiz-karlsruhe.de/) #61486 Ta2D from ICSD database (http://icsd.fiz-karlsruhe.de/) #61486
...@@ -173,7 +173,7 @@ Ta2D from ICSD database (http://icsd.fiz-karlsruhe.de/) #61486 ...@@ -173,7 +173,7 @@ Ta2D from ICSD database (http://icsd.fiz-karlsruhe.de/) #61486
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 / &comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&exco xctyp="pz" / &exco xctyp="pz" /
``` ```
#Ta2HBInp #Ta<sub>2</sub>H B Inp
``` ```
Ta2D from ICSD database #61486 but with oB setting Ta2D from ICSD database #61486 but with oB setting
...@@ -198,7 +198,7 @@ Ta2D from ICSD database #61486 but with oB setting ...@@ -198,7 +198,7 @@ Ta2D from ICSD database #61486 but with oB setting
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 / &comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&exco xctyp="pz" / &exco xctyp="pz" /
``` ```
#Ta2HCInp #Ta<sub>2</sub>H C Inp
``` ```
Ta2D from ICSD database #61486 but with oC setting Ta2D from ICSD database #61486 but with oC setting
...@@ -223,7 +223,7 @@ Ta2D from ICSD database #61486 but with oC setting ...@@ -223,7 +223,7 @@ Ta2D from ICSD database #61486 but with oC setting
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 / &comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&exco xctyp="pz" / &exco xctyp="pz" /
``` ```
#PdP2PInp #PdP<sub>2</sub> P Inp
``` ```
PdP2 (mP) from ICSD database # 48163 (conventional unit cell with all atoms) PdP2 (mP) from ICSD database # 48163 (conventional unit cell with all atoms)
...@@ -249,7 +249,7 @@ PdP2 (mP) from ICSD database # 48163 (conventional unit cell with all atoms) ...@@ -249,7 +249,7 @@ PdP2 (mP) from ICSD database # 48163 (conventional unit cell with all atoms)
15 0.1651 -.6886 0.6237 15 0.1651 -.6886 0.6237
15 -.1651 0.6886 -.6237 15 -.1651 0.6886 -.6237
``` ```
#PdP2IInp #PdP<sub>2</sub> I Inp
``` ```
PdP2 (mI) from ICSD database # 48163 (published data) PdP2 (mI) from ICSD database # 48163 (published data)
...@@ -274,7 +274,7 @@ PdP2 (mI) from ICSD database # 48163 (published data) ...@@ -274,7 +274,7 @@ PdP2 (mI) from ICSD database # 48163 (published data)
0 -1 0 0.0 0 -1 0 0.0
0 0 -1 0.0 / ! inversion 0 0 -1 0.0 / ! inversion
``` ```
#PdP2AInp #PdP<sub>2</sub> A Inp
``` ```
PdP2 (mA) from ICSD database # 48163 (standardized data) PdP2 (mA) from ICSD database # 48163 (standardized data)
...@@ -299,7 +299,7 @@ PdP2 (mA) from ICSD database # 48163 (standardized data) ...@@ -299,7 +299,7 @@ PdP2 (mA) from ICSD database # 48163 (standardized data)
0 -1 0 0.5 0 -1 0 0.5
0 0 -1 0.5 / ! inversion 0 0 -1 0.5 / ! inversion
``` ```
#PdP2BInp #PdP<sub>2</sub> B Inp
``` ```
PdP2 (mB) from ICSD database # 48163 (standardized data) PdP2 (mB) from ICSD database # 48163 (standardized data)
...@@ -324,7 +324,7 @@ PdP2 (mB) from ICSD database # 48163 (standardized data) ...@@ -324,7 +324,7 @@ PdP2 (mB) from ICSD database # 48163 (standardized data)
0 -1 0 0.0 0 -1 0 0.0
0 0 -1 0.5 / ! inversion 0 0 -1 0.5 / ! inversion
``` ```
#Binp #B inp
``` ```
B (tricl) (APW+lo used for actual calculation) B (tricl) (APW+lo used for actual calculation)
...@@ -350,7 +350,7 @@ B (tricl) (APW+lo used for actual calculation) ...@@ -350,7 +350,7 @@ B (tricl) (APW+lo used for actual calculation)
&comp kmax=4.5 gmaxxc=12.0 gmax=13.5 / &comp kmax=4.5 gmaxxc=12.0 gmax=13.5 /
&kpt div1=10 div2= 10 div3= 6 tkb=0.0005 / &kpt div1=10 div2= 10 div3= 6 tkb=0.0005 /
``` ```
#Cinp #C inp
``` ```
grahite C (APW+lo used for actual calculation) grahite C (APW+lo used for actual calculation)
...@@ -369,7 +369,7 @@ grahite C (APW+lo used for actual calculation) ...@@ -369,7 +369,7 @@ grahite C (APW+lo used for actual calculation)
&comp kmax=5.2 gmaxxc=13.0 gmax=15.5 / &comp kmax=5.2 gmaxxc=13.0 gmax=15.5 /
&kpt div1=16 div2=16 div3= 6 tkb=0.0005 / &kpt div1=16 div2=16 div3= 6 tkb=0.0005 /
``` ```
#AsInp #As Inp
``` ```
As As
...@@ -385,7 +385,7 @@ As ...@@ -385,7 +385,7 @@ As
&comp kmax=5.0 gmaxxc=12.5 gmax=15.0 / &comp kmax=5.0 gmaxxc=12.5 gmax=15.0 /
&kpt div1=13 div2=13 div3=13 tkb=0.0005 / &kpt div1=13 div2=13 div3=13 tkb=0.0005 /
``` ```
#S6Inp #S<sub>6</sub> Inp
``` ```
S6 (ICSD # 40021) S6 (ICSD # 40021)
......
...@@ -85,7 +85,7 @@ CONTAINS ...@@ -85,7 +85,7 @@ CONTAINS
!Vacuum contributions !Vacuum contributions
IF (input%film) THEN IF (input%film) THEN
CALL timestart("Vacuum part") CALL timestart("Vacuum part")
CALL hsvac(vacuum,stars,DIMENSION, atoms,mpi,isp,input,v,enpara%evac,cell,& CALL hsvac(vacuum,stars,DIMENSION,mpi,isp,input,v,enpara%evac,cell,&
lapw,sym, noco,hmat,smat) lapw,sym, noco,hmat,smat)
CALL timestop("Vacuum part") CALL timestop("Vacuum part")
ENDIF ENDIF
......
...@@ -112,13 +112,13 @@ CONTAINS ...@@ -112,13 +112,13 @@ CONTAINS
CALL hsmt_spinor(ispin,n,noco,chi) CALL hsmt_spinor(ispin,n,noco,chi)
DO iintsp=1,2 DO iintsp=1,2
DO jintsp=1,2 DO jintsp=1,2
CALL hsmt_sph(n,atoms,mpi,ispin,input,noco,iintsp,jintsp,chi(iintsp,jintsp),& CALL hsmt_sph(n,atoms,mpi,ispin,input,noco,iintsp,jintsp,chi(jintsp,iintsp),&
lapw,enpara%el0,td%e_shift(n,ispin),usdus,fj(:,0:,ispin,:),gj(:,0:,ispin,:),& lapw,enpara%el0,td%e_shift(n,ispin),usdus,fj(:,0:,ispin,:),gj(:,0:,ispin,:),&
smat(iintsp,jintsp),hmat(iintsp,jintsp)) smat(iintsp,jintsp),hmat(iintsp,jintsp))
CALL hsmt_nonsph(n,mpi,sym,atoms,ispin,iintsp,jintsp,chi(iintsp,jintsp),noco,cell,& CALL hsmt_nonsph(n,mpi,sym,atoms,ispin,iintsp,jintsp,chi(jintsp,iintsp),noco,cell,&
lapw,td,fj(:,0:,ispin,:),gj(:,0:,ispin,:),hmat(iintsp,jintsp)) lapw,td,fj(:,0:,ispin,:),gj(:,0:,ispin,:),hmat(iintsp,jintsp))
CALL hsmt_lo(input,atoms,sym,cell,mpi,noco,lapw,usdus,td,fj(:,0:,ispin,:),gj(:,0:,ispin,:),& CALL hsmt_lo(input,atoms,sym,cell,mpi,noco,lapw,usdus,td,fj(:,0:,ispin,:),gj(:,0:,ispin,:),&
n,chi(iintsp,jintsp),ispin,iintsp,jintsp,hmat(iintsp,jintsp),smat(iintsp,jintsp)) n,chi(jintsp,iintsp),ispin,iintsp,jintsp,hmat(iintsp,jintsp),smat(iintsp,jintsp))
ENDDO ENDDO
ENDDO ENDDO
ENDIF ENDIF
......
...@@ -11,7 +11,7 @@ CONTAINS ...@@ -11,7 +11,7 @@ CONTAINS
!Overlap matrix !Overlap matrix
!----------------------------------------------------------- !-----------------------------------------------------------
SUBROUTINE hsvac(& SUBROUTINE hsvac(&
vacuum,stars,DIMENSION, atoms,mpi,jsp,input,v,evac,cell,& vacuum,stars,DIMENSION, mpi,jsp,input,v,evac,cell,&
lapw,sym, noco,hmat,smat) lapw,sym, noco,hmat,smat)
...@@ -25,7 +25,6 @@ CONTAINS ...@@ -25,7 +25,6 @@ CONTAINS
TYPE(t_sym),INTENT(IN) :: sym TYPE(t_sym),INTENT(IN) :: sym
TYPE(t_stars),INTENT(IN) :: stars TYPE(t_stars),INTENT(IN) :: stars
TYPE(t_cell),INTENT(IN) :: cell TYPE(t_cell),INTENT(IN) :: cell
TYPE(t_atoms),INTENT(IN) :: atoms
TYPE(t_lapw),INTENT(IN) :: lapw TYPE(t_lapw),INTENT(IN) :: lapw
TYPE(t_mpi),INTENT(IN) :: mpi TYPE(t_mpi),INTENT(IN) :: mpi
TYPE(t_potden),INTENT(IN) :: v TYPE(t_potden),INTENT(IN) :: v
...@@ -58,6 +57,7 @@ CONTAINS ...@@ -58,6 +57,7 @@ CONTAINS
REAL uz(DIMENSION%nv2d,input%jspins) REAL uz(DIMENSION%nv2d,input%jspins)
! .. ! ..
d2 = SQRT(cell%omtil/cell%area) d2 = SQRT(cell%omtil/cell%area)
!---> set up mapping function from 3d-->2d lapws !---> set up mapping function from 3d-->2d lapws
......
...@@ -326,6 +326,8 @@ ...@@ -326,6 +326,8 @@
ELSE IF (minRmts(atoms%nz(typeB)).LT.0.0) THEN ELSE IF (minRmts(atoms%nz(typeB)).LT.0.0) THEN
minRmts(atoms%nz(typeB)) = rmtFac * (dist - minRmts(atoms%nz(typeA))) minRmts(atoms%nz(typeB)) = rmtFac * (dist - minRmts(atoms%nz(typeA)))
END IF END IF
minRmts(atoms%nz(typeA)) = min(minRmts(atoms%nz(typeA)),rmtMaxDefault) ! limit already here
minRmts(atoms%nz(typeB)) = min(minRmts(atoms%nz(typeB)),rmtMaxDefault) ! to a reasonable value
END DO END DO
! 6. Correct bad choices and set missing MT radii, vacuum distances, and other parameters ! 6. Correct bad choices and set missing MT radii, vacuum distances, and other parameters
......
...@@ -51,7 +51,7 @@ MODULE m_xmlOutput ...@@ -51,7 +51,7 @@ MODULE m_xmlOutput
CHARACTER(LEN=1000) :: compile_flagsTemp,link_flagsTemp CHARACTER(LEN=1000) :: compile_flagsTemp,link_flagsTemp
CHARACTER(LEN=20) :: attributes(7) CHARACTER(LEN=20) :: attributes(7)
CALL startxmloutput("out.xml","FLEURoutput") CALL startxmloutput("out.xml","fleurOutput")
CALL openXMLElement('programVersion',(/'version'/),(/version_const/)) CALL openXMLElement('programVersion',(/'version'/),(/version_const/))
CALL get_compile_desc(gitdesc,githash,gitbranch,compile_date,compile_user,compile_host,compile_flags,link_flags) CALL get_compile_desc(gitdesc,githash,gitbranch,compile_date,compile_user,compile_host,compile_flags,link_flags)
gitdescTemp = gitdesc gitdescTemp = gitdesc
......
...@@ -23,7 +23,7 @@ MODULE m_judft_xmlOutput ...@@ -23,7 +23,7 @@ MODULE m_judft_xmlOutput
INTEGER, SAVE :: maxNumElements INTEGER, SAVE :: maxNumElements
INTEGER, SAVE :: xmlOutputUnit INTEGER, SAVE :: xmlOutputUnit
LOGICAL, SAVE :: xmlOpened = .FALSE. LOGICAL, SAVE :: xmlOpened = .FALSE.
CHARACTER(len=10) :: maintag CHARACTER(len=15) :: maintag
CHARACTER(LEN= 40), ALLOCATABLE :: elementList(:) CHARACTER(LEN= 40), ALLOCATABLE :: elementList(:)
PUBLIC startXMLOutput, endXMLOutput PUBLIC startXMLOutput, endXMLOutput
......
...@@ -272,6 +272,16 @@ CONTAINS ...@@ -272,6 +272,16 @@ CONTAINS
! write(345,'(3I6)') lapw%gvec(:,:,jsp) ! write(345,'(3I6)') lapw%gvec(:,:,jsp)
write (*,*)results%ef write (*,*)results%ef
write (*,*) i_kpt write (*,*) i_kpt
IF (.not. method_rubel) THEN
! IF (mpi%n_size==1) THEN
! call smat_unfold%multiply(zMat,zMat_s)
! ELSE
! call smat_unfold%mpimat_multiply(zMat,zMat_s)
! ENDIF
call smat_unfold%multiply(zMat,zMat_s)
END IF
!$omp parallel private(j,n_i,nn,na,lo,nk,nki,gi)
!$omp do
DO i=1,zMat%matsize2 DO i=1,zMat%matsize2
IF (method_rubel) THEN IF (method_rubel) THEN
DO j=1,lapw%nv(jsp) DO j=1,lapw%nv(jsp)
...@@ -324,7 +334,6 @@ CONTAINS ...@@ -324,7 +334,6 @@ CONTAINS
END DO END DO
!--------------------------LO's finished---------------- !--------------------------LO's finished----------------
ELSE ELSE
call smat_unfold%multiply(zMat,zMat_s)
DO j=1,lapw%nv(jsp) DO j=1,lapw%nv(jsp)
! DO k=1,zMat%matsize1 ! DO k=1,zMat%matsize1
IF (zmat%l_real) THEN IF (zmat%l_real) THEN
...@@ -423,6 +432,9 @@ CONTAINS ...@@ -423,6 +432,9 @@ CONTAINS
! END IF ! END IF
! END IF ! END IF
END DO END DO
!$omp end do
!$omp end parallel
write (*,*) 'finished',i_kpt
IF (i_kpt==kpts%nkpt) THEN IF (i_kpt==kpts%nkpt) THEN
IF (write_to_file .AND. jsp==1) CLOSE (679) IF (write_to_file .AND. jsp==1) CLOSE (679)
IF (jsp==input%jspins) THEN IF (jsp==input%jspins) THEN
......
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