# ABOUT THIS FILE:
# Input for the delta-calculations is collected here. The blocks of data are
# new 'PARAM' files, which are used to recompile the fortran code, and input
# for generation of specific DELTA files. Lines starting with '#' are comments
# on the function of the next block of data.
# In the DELTA file blocks, [AUXBEAMS] and [PHASESHIFTS] denote where the
# entire contents of the AUXBEAMS and PHASESHIFTS files should be inserted.

#### NEW 'PARAM' FILE: ####

C  Parameter statements for delta amplitude calculation, v1.2
C  parameters must be consistent with preceding reference calculation!

C  MLMAX: maximum angular momentum to be considered in calculation
C  MNLMB: number of Clebsh-Gordon coefficients needed in tmatrix() subroutine -
C         set according to current LMAX
C         MLMAX:  1  2   3    4    5    6    7     8     9     10    11     12     13     14     15     16     17     18
C         MNLMB: 19 126 498 1463 3549 7534 14484 25821 43351 69322 106470 158067 227969 320664 441320 595833 790876 1033942

C  MNPSI: number of phase shift values tabulated in phase shift file
C  MNEL : number of elements for which phase shifts are tabulated
C  MNT0 : number of beams for which delta amplitude calculation is required
C  MNATOMS: currently must be set to 1. In principle number of different atomic
C      positions in a superlattice wrt the reference periodicity when computing
C      TLEED beams for a superlattice not present in the reference structure
C  MNDEB: number of thermal variation steps to be performed (outer var. loop)
C  MNCSTEP: number of geometric variation steps to be performed (inner var. loop)

      PARAMETER( MLMAX = 12 )
      PARAMETER( MNLMB = 158067 )
      PARAMETER( MNPSI = 219, MNEL = 4 )
      PARAMETER( MNT0 = 35 )
      PARAMETER( MNATOMS = 1 )
      PARAMETER( MNDEB = 1 )
      PARAMETER( MNCSTEP = 11 )


#### INPUT for new DELTA file DEL_3_Fe_8: ####

TensEr_vsc5_September22 251006-132614
    29.00   650.01            EI,EF
   5.0355   0.0000            ARA1
   0.0000   5.4268            ARA2
   5.0355   0.0000            ARB1
   0.0000   5.4268            ARB2
   0.8939  90.0000            THETA PHI
   1                          PSFORMAT  1: Rundgren_v1.6; 2: Rundgren_v1.7
[AUXBEAMS]
[PHASESHIFTS]
   1                         FORMOUT - 1: formatted output
-------------------------------------------------------------------
--- chemical nature of displaced atom                           ---
-------------------------------------------------------------------
   2                         IEL  - element in PHASESHIFT list
-------------------------------------------------------------------
--- displaced positions of atomic site in question              ---
-------------------------------------------------------------------
  11                         NCSTEP - number of displaced positions
-0.0100-0.0600 0.0200        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0500 0.0200        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0400 0.0200        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0300 0.0200        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0200 0.0200        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0100 0.0200        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0000 0.0200        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0100 0.0200        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0200 0.0200        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0300 0.0200        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0400 0.0200        CDISP(z,x,y) - z pointing towards bulk
-------------------------------------------------------------------
--- vibrational displacements of atomic site in question        ---
-------------------------------------------------------------------
   1                         NDEB - number of vib. amplitudes to be considered
 0.0680                      DRPER_A


#### INPUT for new DELTA file DEL_4_Fe_8: ####

TensEr_vsc5_September22 251006-132614
    29.00   650.01            EI,EF
   5.0355   0.0000            ARA1
   0.0000   5.4268            ARA2
   5.0355   0.0000            ARB1
   0.0000   5.4268            ARB2
   0.8939  90.0000            THETA PHI
   1                          PSFORMAT  1: Rundgren_v1.6; 2: Rundgren_v1.7
[AUXBEAMS]
[PHASESHIFTS]
   1                         FORMOUT - 1: formatted output
-------------------------------------------------------------------
--- chemical nature of displaced atom                           ---
-------------------------------------------------------------------
   2                         IEL  - element in PHASESHIFT list
-------------------------------------------------------------------
--- displaced positions of atomic site in question              ---
-------------------------------------------------------------------
  11                         NCSTEP - number of displaced positions
-0.0100 0.0600 0.0200        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0500 0.0200        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0400 0.0200        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0300 0.0200        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0200 0.0200        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0100 0.0200        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0000 0.0200        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0100 0.0200        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0200 0.0200        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0300 0.0200        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0400 0.0200        CDISP(z,x,y) - z pointing towards bulk
-------------------------------------------------------------------
--- vibrational displacements of atomic site in question        ---
-------------------------------------------------------------------
   1                         NDEB - number of vib. amplitudes to be considered
 0.0680                      DRPER_A


#### INPUT for new DELTA file DEL_7_Fe_8: ####

TensEr_vsc5_September22 251006-132614
    29.00   650.01            EI,EF
   5.0355   0.0000            ARA1
   0.0000   5.4268            ARA2
   5.0355   0.0000            ARB1
   0.0000   5.4268            ARB2
   0.8939  90.0000            THETA PHI
   1                          PSFORMAT  1: Rundgren_v1.6; 2: Rundgren_v1.7
[AUXBEAMS]
[PHASESHIFTS]
   1                         FORMOUT - 1: formatted output
-------------------------------------------------------------------
--- chemical nature of displaced atom                           ---
-------------------------------------------------------------------
   2                         IEL  - element in PHASESHIFT list
-------------------------------------------------------------------
--- displaced positions of atomic site in question              ---
-------------------------------------------------------------------
  11                         NCSTEP - number of displaced positions
-0.0100-0.0500 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0400 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0300 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0200 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0100 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0000 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0100 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0200 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0300 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0400 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0500 0.0300        CDISP(z,x,y) - z pointing towards bulk
-------------------------------------------------------------------
--- vibrational displacements of atomic site in question        ---
-------------------------------------------------------------------
   1                         NDEB - number of vib. amplitudes to be considered
 0.0680                      DRPER_A


#### INPUT for new DELTA file DEL_8_Fe_8: ####

TensEr_vsc5_September22 251006-132614
    29.00   650.01            EI,EF
   5.0355   0.0000            ARA1
   0.0000   5.4268            ARA2
   5.0355   0.0000            ARB1
   0.0000   5.4268            ARB2
   0.8939  90.0000            THETA PHI
   1                          PSFORMAT  1: Rundgren_v1.6; 2: Rundgren_v1.7
[AUXBEAMS]
[PHASESHIFTS]
   1                         FORMOUT - 1: formatted output
-------------------------------------------------------------------
--- chemical nature of displaced atom                           ---
-------------------------------------------------------------------
   2                         IEL  - element in PHASESHIFT list
-------------------------------------------------------------------
--- displaced positions of atomic site in question              ---
-------------------------------------------------------------------
  11                         NCSTEP - number of displaced positions
-0.0100 0.0500 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0400 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0300 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0200 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0100 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0000 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0100 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0200 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0300 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0400 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0500 0.0300        CDISP(z,x,y) - z pointing towards bulk
-------------------------------------------------------------------
--- vibrational displacements of atomic site in question        ---
-------------------------------------------------------------------
   1                         NDEB - number of vib. amplitudes to be considered
 0.0680                      DRPER_A


#### INPUT for new DELTA file DEL_9_Fe_5: ####

TensEr_vsc5_September22 251006-132614
    29.00   650.01            EI,EF
   5.0355   0.0000            ARA1
   0.0000   5.4268            ARA2
   5.0355   0.0000            ARB1
   0.0000   5.4268            ARB2
   0.8939  90.0000            THETA PHI
   1                          PSFORMAT  1: Rundgren_v1.6; 2: Rundgren_v1.7
[AUXBEAMS]
[PHASESHIFTS]
   1                         FORMOUT - 1: formatted output
-------------------------------------------------------------------
--- chemical nature of displaced atom                           ---
-------------------------------------------------------------------
   2                         IEL  - element in PHASESHIFT list
-------------------------------------------------------------------
--- displaced positions of atomic site in question              ---
-------------------------------------------------------------------
  11                         NCSTEP - number of displaced positions
 0.0000-0.0500-0.0100        CDISP(z,x,y) - z pointing towards bulk
 0.0000-0.0400-0.0100        CDISP(z,x,y) - z pointing towards bulk
 0.0000-0.0300-0.0100        CDISP(z,x,y) - z pointing towards bulk
 0.0000-0.0200-0.0100        CDISP(z,x,y) - z pointing towards bulk
 0.0000-0.0100-0.0100        CDISP(z,x,y) - z pointing towards bulk
 0.0000 0.0000-0.0100        CDISP(z,x,y) - z pointing towards bulk
 0.0000 0.0100-0.0100        CDISP(z,x,y) - z pointing towards bulk
 0.0000 0.0200-0.0100        CDISP(z,x,y) - z pointing towards bulk
 0.0000 0.0300-0.0100        CDISP(z,x,y) - z pointing towards bulk
 0.0000 0.0400-0.0100        CDISP(z,x,y) - z pointing towards bulk
 0.0000 0.0500-0.0100        CDISP(z,x,y) - z pointing towards bulk
-------------------------------------------------------------------
--- vibrational displacements of atomic site in question        ---
-------------------------------------------------------------------
   1                         NDEB - number of vib. amplitudes to be considered
 0.0680                      DRPER_A


#### INPUT for new DELTA file DEL_10_Fe_5: ####

TensEr_vsc5_September22 251006-132614
    29.00   650.01            EI,EF
   5.0355   0.0000            ARA1
   0.0000   5.4268            ARA2
   5.0355   0.0000            ARB1
   0.0000   5.4268            ARB2
   0.8939  90.0000            THETA PHI
   1                          PSFORMAT  1: Rundgren_v1.6; 2: Rundgren_v1.7
[AUXBEAMS]
[PHASESHIFTS]
   1                         FORMOUT - 1: formatted output
-------------------------------------------------------------------
--- chemical nature of displaced atom                           ---
-------------------------------------------------------------------
   2                         IEL  - element in PHASESHIFT list
-------------------------------------------------------------------
--- displaced positions of atomic site in question              ---
-------------------------------------------------------------------
  11                         NCSTEP - number of displaced positions
 0.0000 0.0500-0.0100        CDISP(z,x,y) - z pointing towards bulk
 0.0000 0.0400-0.0100        CDISP(z,x,y) - z pointing towards bulk
 0.0000 0.0300-0.0100        CDISP(z,x,y) - z pointing towards bulk
 0.0000 0.0200-0.0100        CDISP(z,x,y) - z pointing towards bulk
 0.0000 0.0100-0.0100        CDISP(z,x,y) - z pointing towards bulk
 0.0000-0.0000-0.0100        CDISP(z,x,y) - z pointing towards bulk
 0.0000-0.0100-0.0100        CDISP(z,x,y) - z pointing towards bulk
 0.0000-0.0200-0.0100        CDISP(z,x,y) - z pointing towards bulk
 0.0000-0.0300-0.0100        CDISP(z,x,y) - z pointing towards bulk
 0.0000-0.0400-0.0100        CDISP(z,x,y) - z pointing towards bulk
 0.0000-0.0500-0.0100        CDISP(z,x,y) - z pointing towards bulk
-------------------------------------------------------------------
--- vibrational displacements of atomic site in question        ---
-------------------------------------------------------------------
   1                         NDEB - number of vib. amplitudes to be considered
 0.0680                      DRPER_A


#### INPUT for new DELTA file DEL_11_Fe_8: ####

TensEr_vsc5_September22 251006-132614
    29.00   650.01            EI,EF
   5.0355   0.0000            ARA1
   0.0000   5.4268            ARA2
   5.0355   0.0000            ARB1
   0.0000   5.4268            ARB2
   0.8939  90.0000            THETA PHI
   1                          PSFORMAT  1: Rundgren_v1.6; 2: Rundgren_v1.7
[AUXBEAMS]
[PHASESHIFTS]
   1                         FORMOUT - 1: formatted output
-------------------------------------------------------------------
--- chemical nature of displaced atom                           ---
-------------------------------------------------------------------
   2                         IEL  - element in PHASESHIFT list
-------------------------------------------------------------------
--- displaced positions of atomic site in question              ---
-------------------------------------------------------------------
  11                         NCSTEP - number of displaced positions
 0.0000-0.0500 0.0300        CDISP(z,x,y) - z pointing towards bulk
 0.0000-0.0400 0.0300        CDISP(z,x,y) - z pointing towards bulk
 0.0000-0.0300 0.0300        CDISP(z,x,y) - z pointing towards bulk
 0.0000-0.0200 0.0300        CDISP(z,x,y) - z pointing towards bulk
 0.0000-0.0100 0.0300        CDISP(z,x,y) - z pointing towards bulk
 0.0000 0.0000 0.0300        CDISP(z,x,y) - z pointing towards bulk
 0.0000 0.0100 0.0300        CDISP(z,x,y) - z pointing towards bulk
 0.0000 0.0200 0.0300        CDISP(z,x,y) - z pointing towards bulk
 0.0000 0.0300 0.0300        CDISP(z,x,y) - z pointing towards bulk
 0.0000 0.0400 0.0300        CDISP(z,x,y) - z pointing towards bulk
 0.0000 0.0500 0.0300        CDISP(z,x,y) - z pointing towards bulk
-------------------------------------------------------------------
--- vibrational displacements of atomic site in question        ---
-------------------------------------------------------------------
   1                         NDEB - number of vib. amplitudes to be considered
 0.0680                      DRPER_A


#### INPUT for new DELTA file DEL_12_Fe_8: ####

TensEr_vsc5_September22 251006-132614
    29.00   650.01            EI,EF
   5.0355   0.0000            ARA1
   0.0000   5.4268            ARA2
   5.0355   0.0000            ARB1
   0.0000   5.4268            ARB2
   0.8939  90.0000            THETA PHI
   1                          PSFORMAT  1: Rundgren_v1.6; 2: Rundgren_v1.7
[AUXBEAMS]
[PHASESHIFTS]
   1                         FORMOUT - 1: formatted output
-------------------------------------------------------------------
--- chemical nature of displaced atom                           ---
-------------------------------------------------------------------
   2                         IEL  - element in PHASESHIFT list
-------------------------------------------------------------------
--- displaced positions of atomic site in question              ---
-------------------------------------------------------------------
  11                         NCSTEP - number of displaced positions
 0.0000 0.0500 0.0300        CDISP(z,x,y) - z pointing towards bulk
 0.0000 0.0400 0.0300        CDISP(z,x,y) - z pointing towards bulk
 0.0000 0.0300 0.0300        CDISP(z,x,y) - z pointing towards bulk
 0.0000 0.0200 0.0300        CDISP(z,x,y) - z pointing towards bulk
 0.0000 0.0100 0.0300        CDISP(z,x,y) - z pointing towards bulk
 0.0000-0.0000 0.0300        CDISP(z,x,y) - z pointing towards bulk
 0.0000-0.0100 0.0300        CDISP(z,x,y) - z pointing towards bulk
 0.0000-0.0200 0.0300        CDISP(z,x,y) - z pointing towards bulk
 0.0000-0.0300 0.0300        CDISP(z,x,y) - z pointing towards bulk
 0.0000-0.0400 0.0300        CDISP(z,x,y) - z pointing towards bulk
 0.0000-0.0500 0.0300        CDISP(z,x,y) - z pointing towards bulk
-------------------------------------------------------------------
--- vibrational displacements of atomic site in question        ---
-------------------------------------------------------------------
   1                         NDEB - number of vib. amplitudes to be considered
 0.0680                      DRPER_A


#### INPUT for new DELTA file DEL_19_O_8: ####

TensEr_vsc5_September22 251006-132614
    29.00   650.01            EI,EF
   5.0355   0.0000            ARA1
   0.0000   5.4268            ARA2
   5.0355   0.0000            ARB1
   0.0000   5.4268            ARB2
   0.8939  90.0000            THETA PHI
   1                          PSFORMAT  1: Rundgren_v1.6; 2: Rundgren_v1.7
[AUXBEAMS]
[PHASESHIFTS]
   1                         FORMOUT - 1: formatted output
-------------------------------------------------------------------
--- chemical nature of displaced atom                           ---
-------------------------------------------------------------------
   4                         IEL  - element in PHASESHIFT list
-------------------------------------------------------------------
--- displaced positions of atomic site in question              ---
-------------------------------------------------------------------
  11                         NCSTEP - number of displaced positions
-0.0400-0.0200 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0400-0.0100 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0400 0.0000 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0400 0.0100 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0400 0.0200 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0400 0.0300 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0400 0.0400 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0400 0.0500 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0400 0.0600 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0400 0.0700 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0400 0.0800 0.0300        CDISP(z,x,y) - z pointing towards bulk
-------------------------------------------------------------------
--- vibrational displacements of atomic site in question        ---
-------------------------------------------------------------------
   1                         NDEB - number of vib. amplitudes to be considered
 0.1270                      DRPER_A


#### INPUT for new DELTA file DEL_20_O_8: ####

TensEr_vsc5_September22 251006-132614
    29.00   650.01            EI,EF
   5.0355   0.0000            ARA1
   0.0000   5.4268            ARA2
   5.0355   0.0000            ARB1
   0.0000   5.4268            ARB2
   0.8939  90.0000            THETA PHI
   1                          PSFORMAT  1: Rundgren_v1.6; 2: Rundgren_v1.7
[AUXBEAMS]
[PHASESHIFTS]
   1                         FORMOUT - 1: formatted output
-------------------------------------------------------------------
--- chemical nature of displaced atom                           ---
-------------------------------------------------------------------
   4                         IEL  - element in PHASESHIFT list
-------------------------------------------------------------------
--- displaced positions of atomic site in question              ---
-------------------------------------------------------------------
  11                         NCSTEP - number of displaced positions
-0.0400 0.0200 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0400 0.0100 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0400-0.0000 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0400-0.0100 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0400-0.0200 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0400-0.0300 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0400-0.0400 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0400-0.0500 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0400-0.0600 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0400-0.0700 0.0300        CDISP(z,x,y) - z pointing towards bulk
-0.0400-0.0800 0.0300        CDISP(z,x,y) - z pointing towards bulk
-------------------------------------------------------------------
--- vibrational displacements of atomic site in question        ---
-------------------------------------------------------------------
   1                         NDEB - number of vib. amplitudes to be considered
 0.1270                      DRPER_A


#### INPUT for new DELTA file DEL_21_O_8: ####

TensEr_vsc5_September22 251006-132614
    29.00   650.01            EI,EF
   5.0355   0.0000            ARA1
   0.0000   5.4268            ARA2
   5.0355   0.0000            ARB1
   0.0000   5.4268            ARB2
   0.8939  90.0000            THETA PHI
   1                          PSFORMAT  1: Rundgren_v1.6; 2: Rundgren_v1.7
[AUXBEAMS]
[PHASESHIFTS]
   1                         FORMOUT - 1: formatted output
-------------------------------------------------------------------
--- chemical nature of displaced atom                           ---
-------------------------------------------------------------------
   4                         IEL  - element in PHASESHIFT list
-------------------------------------------------------------------
--- displaced positions of atomic site in question              ---
-------------------------------------------------------------------
  11                         NCSTEP - number of displaced positions
 0.0400-0.0400 0.0200        CDISP(z,x,y) - z pointing towards bulk
 0.0400-0.0300 0.0200        CDISP(z,x,y) - z pointing towards bulk
 0.0400-0.0200 0.0200        CDISP(z,x,y) - z pointing towards bulk
 0.0400-0.0100 0.0200        CDISP(z,x,y) - z pointing towards bulk
 0.0400-0.0000 0.0200        CDISP(z,x,y) - z pointing towards bulk
 0.0400 0.0100 0.0200        CDISP(z,x,y) - z pointing towards bulk
 0.0400 0.0200 0.0200        CDISP(z,x,y) - z pointing towards bulk
 0.0400 0.0300 0.0200        CDISP(z,x,y) - z pointing towards bulk
 0.0400 0.0400 0.0200        CDISP(z,x,y) - z pointing towards bulk
 0.0400 0.0500 0.0200        CDISP(z,x,y) - z pointing towards bulk
 0.0400 0.0600 0.0200        CDISP(z,x,y) - z pointing towards bulk
-------------------------------------------------------------------
--- vibrational displacements of atomic site in question        ---
-------------------------------------------------------------------
   1                         NDEB - number of vib. amplitudes to be considered
 0.1270                      DRPER_A


#### INPUT for new DELTA file DEL_22_O_8: ####

TensEr_vsc5_September22 251006-132614
    29.00   650.01            EI,EF
   5.0355   0.0000            ARA1
   0.0000   5.4268            ARA2
   5.0355   0.0000            ARB1
   0.0000   5.4268            ARB2
   0.8939  90.0000            THETA PHI
   1                          PSFORMAT  1: Rundgren_v1.6; 2: Rundgren_v1.7
[AUXBEAMS]
[PHASESHIFTS]
   1                         FORMOUT - 1: formatted output
-------------------------------------------------------------------
--- chemical nature of displaced atom                           ---
-------------------------------------------------------------------
   4                         IEL  - element in PHASESHIFT list
-------------------------------------------------------------------
--- displaced positions of atomic site in question              ---
-------------------------------------------------------------------
  11                         NCSTEP - number of displaced positions
 0.0400 0.0400 0.0200        CDISP(z,x,y) - z pointing towards bulk
 0.0400 0.0300 0.0200        CDISP(z,x,y) - z pointing towards bulk
 0.0400 0.0200 0.0200        CDISP(z,x,y) - z pointing towards bulk
 0.0400 0.0100 0.0200        CDISP(z,x,y) - z pointing towards bulk
 0.0400-0.0000 0.0200        CDISP(z,x,y) - z pointing towards bulk
 0.0400-0.0100 0.0200        CDISP(z,x,y) - z pointing towards bulk
 0.0400-0.0200 0.0200        CDISP(z,x,y) - z pointing towards bulk
 0.0400-0.0300 0.0200        CDISP(z,x,y) - z pointing towards bulk
 0.0400-0.0400 0.0200        CDISP(z,x,y) - z pointing towards bulk
 0.0400-0.0500 0.0200        CDISP(z,x,y) - z pointing towards bulk
 0.0400-0.0600 0.0200        CDISP(z,x,y) - z pointing towards bulk
-------------------------------------------------------------------
--- vibrational displacements of atomic site in question        ---
-------------------------------------------------------------------
   1                         NDEB - number of vib. amplitudes to be considered
 0.1270                      DRPER_A


#### INPUT for new DELTA file DEL_23_O_8: ####

TensEr_vsc5_September22 251006-132614
    29.00   650.01            EI,EF
   5.0355   0.0000            ARA1
   0.0000   5.4268            ARA2
   5.0355   0.0000            ARB1
   0.0000   5.4268            ARB2
   0.8939  90.0000            THETA PHI
   1                          PSFORMAT  1: Rundgren_v1.6; 2: Rundgren_v1.7
[AUXBEAMS]
[PHASESHIFTS]
   1                         FORMOUT - 1: formatted output
-------------------------------------------------------------------
--- chemical nature of displaced atom                           ---
-------------------------------------------------------------------
   4                         IEL  - element in PHASESHIFT list
-------------------------------------------------------------------
--- displaced positions of atomic site in question              ---
-------------------------------------------------------------------
  11                         NCSTEP - number of displaced positions
-0.0300-0.0200 0.0000        CDISP(z,x,y) - z pointing towards bulk
-0.0300-0.0100 0.0000        CDISP(z,x,y) - z pointing towards bulk
-0.0300-0.0000 0.0000        CDISP(z,x,y) - z pointing towards bulk
-0.0300 0.0100 0.0000        CDISP(z,x,y) - z pointing towards bulk
-0.0300 0.0200 0.0000        CDISP(z,x,y) - z pointing towards bulk
-0.0300 0.0300 0.0000        CDISP(z,x,y) - z pointing towards bulk
-0.0300 0.0400 0.0000        CDISP(z,x,y) - z pointing towards bulk
-0.0300 0.0500 0.0000        CDISP(z,x,y) - z pointing towards bulk
-0.0300 0.0600 0.0000        CDISP(z,x,y) - z pointing towards bulk
-0.0300 0.0700 0.0000        CDISP(z,x,y) - z pointing towards bulk
-0.0300 0.0800 0.0000        CDISP(z,x,y) - z pointing towards bulk
-------------------------------------------------------------------
--- vibrational displacements of atomic site in question        ---
-------------------------------------------------------------------
   1                         NDEB - number of vib. amplitudes to be considered
 0.1270                      DRPER_A


#### INPUT for new DELTA file DEL_24_O_8: ####

TensEr_vsc5_September22 251006-132614
    29.00   650.01            EI,EF
   5.0355   0.0000            ARA1
   0.0000   5.4268            ARA2
   5.0355   0.0000            ARB1
   0.0000   5.4268            ARB2
   0.8939  90.0000            THETA PHI
   1                          PSFORMAT  1: Rundgren_v1.6; 2: Rundgren_v1.7
[AUXBEAMS]
[PHASESHIFTS]
   1                         FORMOUT - 1: formatted output
-------------------------------------------------------------------
--- chemical nature of displaced atom                           ---
-------------------------------------------------------------------
   4                         IEL  - element in PHASESHIFT list
-------------------------------------------------------------------
--- displaced positions of atomic site in question              ---
-------------------------------------------------------------------
  11                         NCSTEP - number of displaced positions
-0.0300 0.0200-0.0000        CDISP(z,x,y) - z pointing towards bulk
-0.0300 0.0100-0.0000        CDISP(z,x,y) - z pointing towards bulk
-0.0300 0.0000-0.0000        CDISP(z,x,y) - z pointing towards bulk
-0.0300-0.0100-0.0000        CDISP(z,x,y) - z pointing towards bulk
-0.0300-0.0200-0.0000        CDISP(z,x,y) - z pointing towards bulk
-0.0300-0.0300-0.0000        CDISP(z,x,y) - z pointing towards bulk
-0.0300-0.0400-0.0000        CDISP(z,x,y) - z pointing towards bulk
-0.0300-0.0500-0.0000        CDISP(z,x,y) - z pointing towards bulk
-0.0300-0.0600-0.0000        CDISP(z,x,y) - z pointing towards bulk
-0.0300-0.0700-0.0000        CDISP(z,x,y) - z pointing towards bulk
-0.0300-0.0800-0.0000        CDISP(z,x,y) - z pointing towards bulk
-------------------------------------------------------------------
--- vibrational displacements of atomic site in question        ---
-------------------------------------------------------------------
   1                         NDEB - number of vib. amplitudes to be considered
 0.1270                      DRPER_A


#### INPUT for new DELTA file DEL_27_O_8: ####

TensEr_vsc5_September22 251006-132614
    29.00   650.01            EI,EF
   5.0355   0.0000            ARA1
   0.0000   5.4268            ARA2
   5.0355   0.0000            ARB1
   0.0000   5.4268            ARB2
   0.8939  90.0000            THETA PHI
   1                          PSFORMAT  1: Rundgren_v1.6; 2: Rundgren_v1.7
[AUXBEAMS]
[PHASESHIFTS]
   1                         FORMOUT - 1: formatted output
-------------------------------------------------------------------
--- chemical nature of displaced atom                           ---
-------------------------------------------------------------------
   4                         IEL  - element in PHASESHIFT list
-------------------------------------------------------------------
--- displaced positions of atomic site in question              ---
-------------------------------------------------------------------
  11                         NCSTEP - number of displaced positions
 0.0100-0.0700-0.0400        CDISP(z,x,y) - z pointing towards bulk
 0.0100-0.0600-0.0400        CDISP(z,x,y) - z pointing towards bulk
 0.0100-0.0500-0.0400        CDISP(z,x,y) - z pointing towards bulk
 0.0100-0.0400-0.0400        CDISP(z,x,y) - z pointing towards bulk
 0.0100-0.0300-0.0400        CDISP(z,x,y) - z pointing towards bulk
 0.0100-0.0200-0.0400        CDISP(z,x,y) - z pointing towards bulk
 0.0100-0.0100-0.0400        CDISP(z,x,y) - z pointing towards bulk
 0.0100 0.0000-0.0400        CDISP(z,x,y) - z pointing towards bulk
 0.0100 0.0100-0.0400        CDISP(z,x,y) - z pointing towards bulk
 0.0100 0.0200-0.0400        CDISP(z,x,y) - z pointing towards bulk
 0.0100 0.0300-0.0400        CDISP(z,x,y) - z pointing towards bulk
-------------------------------------------------------------------
--- vibrational displacements of atomic site in question        ---
-------------------------------------------------------------------
   1                         NDEB - number of vib. amplitudes to be considered
 0.1270                      DRPER_A


#### INPUT for new DELTA file DEL_28_O_8: ####

TensEr_vsc5_September22 251006-132614
    29.00   650.01            EI,EF
   5.0355   0.0000            ARA1
   0.0000   5.4268            ARA2
   5.0355   0.0000            ARB1
   0.0000   5.4268            ARB2
   0.8939  90.0000            THETA PHI
   1                          PSFORMAT  1: Rundgren_v1.6; 2: Rundgren_v1.7
[AUXBEAMS]
[PHASESHIFTS]
   1                         FORMOUT - 1: formatted output
-------------------------------------------------------------------
--- chemical nature of displaced atom                           ---
-------------------------------------------------------------------
   4                         IEL  - element in PHASESHIFT list
-------------------------------------------------------------------
--- displaced positions of atomic site in question              ---
-------------------------------------------------------------------
  11                         NCSTEP - number of displaced positions
 0.0100 0.0700-0.0400        CDISP(z,x,y) - z pointing towards bulk
 0.0100 0.0600-0.0400        CDISP(z,x,y) - z pointing towards bulk
 0.0100 0.0500-0.0400        CDISP(z,x,y) - z pointing towards bulk
 0.0100 0.0400-0.0400        CDISP(z,x,y) - z pointing towards bulk
 0.0100 0.0300-0.0400        CDISP(z,x,y) - z pointing towards bulk
 0.0100 0.0200-0.0400        CDISP(z,x,y) - z pointing towards bulk
 0.0100 0.0100-0.0400        CDISP(z,x,y) - z pointing towards bulk
 0.0100 0.0000-0.0400        CDISP(z,x,y) - z pointing towards bulk
 0.0100-0.0100-0.0400        CDISP(z,x,y) - z pointing towards bulk
 0.0100-0.0200-0.0400        CDISP(z,x,y) - z pointing towards bulk
 0.0100-0.0300-0.0400        CDISP(z,x,y) - z pointing towards bulk
-------------------------------------------------------------------
--- vibrational displacements of atomic site in question        ---
-------------------------------------------------------------------
   1                         NDEB - number of vib. amplitudes to be considered
 0.1270                      DRPER_A


#### INPUT for new DELTA file DEL_29_O_8: ####

TensEr_vsc5_September22 251006-132614
    29.00   650.01            EI,EF
   5.0355   0.0000            ARA1
   0.0000   5.4268            ARA2
   5.0355   0.0000            ARB1
   0.0000   5.4268            ARB2
   0.8939  90.0000            THETA PHI
   1                          PSFORMAT  1: Rundgren_v1.6; 2: Rundgren_v1.7
[AUXBEAMS]
[PHASESHIFTS]
   1                         FORMOUT - 1: formatted output
-------------------------------------------------------------------
--- chemical nature of displaced atom                           ---
-------------------------------------------------------------------
   4                         IEL  - element in PHASESHIFT list
-------------------------------------------------------------------
--- displaced positions of atomic site in question              ---
-------------------------------------------------------------------
  11                         NCSTEP - number of displaced positions
-0.0100-0.0700 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0600 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0500 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0400 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0300 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0200 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0100 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0000 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0100 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0200 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0300 0.0100        CDISP(z,x,y) - z pointing towards bulk
-------------------------------------------------------------------
--- vibrational displacements of atomic site in question        ---
-------------------------------------------------------------------
   1                         NDEB - number of vib. amplitudes to be considered
 0.1270                      DRPER_A


#### INPUT for new DELTA file DEL_30_O_8: ####

TensEr_vsc5_September22 251006-132614
    29.00   650.01            EI,EF
   5.0355   0.0000            ARA1
   0.0000   5.4268            ARA2
   5.0355   0.0000            ARB1
   0.0000   5.4268            ARB2
   0.8939  90.0000            THETA PHI
   1                          PSFORMAT  1: Rundgren_v1.6; 2: Rundgren_v1.7
[AUXBEAMS]
[PHASESHIFTS]
   1                         FORMOUT - 1: formatted output
-------------------------------------------------------------------
--- chemical nature of displaced atom                           ---
-------------------------------------------------------------------
   4                         IEL  - element in PHASESHIFT list
-------------------------------------------------------------------
--- displaced positions of atomic site in question              ---
-------------------------------------------------------------------
  11                         NCSTEP - number of displaced positions
-0.0100 0.0700 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0600 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0500 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0400 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0300 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0200 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0100 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0100 0.0000 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0100 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0200 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0100-0.0300 0.0100        CDISP(z,x,y) - z pointing towards bulk
-------------------------------------------------------------------
--- vibrational displacements of atomic site in question        ---
-------------------------------------------------------------------
   1                         NDEB - number of vib. amplitudes to be considered
 0.1270                      DRPER_A


#### INPUT for new DELTA file DEL_33_O_8: ####

TensEr_vsc5_September22 251006-132614
    29.00   650.01            EI,EF
   5.0355   0.0000            ARA1
   0.0000   5.4268            ARA2
   5.0355   0.0000            ARB1
   0.0000   5.4268            ARB2
   0.8939  90.0000            THETA PHI
   1                          PSFORMAT  1: Rundgren_v1.6; 2: Rundgren_v1.7
[AUXBEAMS]
[PHASESHIFTS]
   1                         FORMOUT - 1: formatted output
-------------------------------------------------------------------
--- chemical nature of displaced atom                           ---
-------------------------------------------------------------------
   4                         IEL  - element in PHASESHIFT list
-------------------------------------------------------------------
--- displaced positions of atomic site in question              ---
-------------------------------------------------------------------
  11                         NCSTEP - number of displaced positions
-0.0000-0.0600 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0000-0.0500 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0000-0.0400 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0000-0.0300 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0000-0.0200 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0000-0.0100 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0000 0.0000 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0000 0.0100 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0000 0.0200 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0000 0.0300 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0000 0.0400 0.0100        CDISP(z,x,y) - z pointing towards bulk
-------------------------------------------------------------------
--- vibrational displacements of atomic site in question        ---
-------------------------------------------------------------------
   1                         NDEB - number of vib. amplitudes to be considered
 0.1270                      DRPER_A


#### INPUT for new DELTA file DEL_34_O_8: ####

TensEr_vsc5_September22 251006-132614
    29.00   650.01            EI,EF
   5.0355   0.0000            ARA1
   0.0000   5.4268            ARA2
   5.0355   0.0000            ARB1
   0.0000   5.4268            ARB2
   0.8939  90.0000            THETA PHI
   1                          PSFORMAT  1: Rundgren_v1.6; 2: Rundgren_v1.7
[AUXBEAMS]
[PHASESHIFTS]
   1                         FORMOUT - 1: formatted output
-------------------------------------------------------------------
--- chemical nature of displaced atom                           ---
-------------------------------------------------------------------
   4                         IEL  - element in PHASESHIFT list
-------------------------------------------------------------------
--- displaced positions of atomic site in question              ---
-------------------------------------------------------------------
  11                         NCSTEP - number of displaced positions
-0.0000 0.0600 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0000 0.0500 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0000 0.0400 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0000 0.0300 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0000 0.0200 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0000 0.0100 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0000 0.0000 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0000-0.0100 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0000-0.0200 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0000-0.0300 0.0100        CDISP(z,x,y) - z pointing towards bulk
-0.0000-0.0400 0.0100        CDISP(z,x,y) - z pointing towards bulk
-------------------------------------------------------------------
--- vibrational displacements of atomic site in question        ---
-------------------------------------------------------------------
   1                         NDEB - number of vib. amplitudes to be considered
 0.1270                      DRPER_A

