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<div dir="auto">Dear user,</div>
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<div dir="auto">I am facing following error during the initializaiton of IRelast for tetragonal structure:</div>
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<div dir="auto">==================================================================================================</div>
<div dir="auto">---->GMAX (default: automatically): </div>
<div dir="auto"> </div>
<div dir="auto">For 2D-BZ meshes, better use TEMP and not TETRA in case.in2</div>
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<div dir="auto">(GAUSS,ROOT,TEMP,TEMPS,TETRA)</div>
<div dir="auto">---->Type of Fermi calculation (default: TETRA): </div>
<div dir="auto"> </div>
<div dir="auto">---->Select mixing factor (default: 0.2, not changed): </div>
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<div dir="auto">Number of Kpoint in SZTO.klist is : 576</div>
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<div dir="auto">---->Number of k-points in full BZ (default: 576): </div>
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<div dir="auto">---->Spin-polarized calculation (default: no)(y/n): n</div>
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<div dir="auto">------------------------------------------------------------------------------</div>
<div dir="auto">You can edit auto_init_lapw file and add more options for auto Initialization </div>
<div dir="auto"> see initIR_lapw -h</div>
<div dir="auto">------------------------------------------------------------------------------</div>
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<div dir="auto">Would you like to define RUN COMMAND here?(Y/n) n</div>
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<div dir="auto">setupc program found.</div>
<div dir="auto">goto: Too many arguments.</div>
<div dir="auto">==================================================================================================</div>
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<div dir="auto">following is struct file below:</div>
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<div dir="auto">Sr2ZrTiO6-T-MBJ </div>
<div dir="auto">B LATTICE,NONEQUIV.ATOMS: 5 87_I4/m </div>
<div dir="auto">MODE OF CALC=RELA unit=ang </div>
<div dir="auto"> 10.806970 10.806970 15.281560 90.000000 90.000000 90.000000</div>
<div dir="auto">ATOM -1: X=0.00000000 Y=0.50000000 Z=0.25000000</div>
<div dir="auto"> MULT= 2 ISPLIT=-2</div>
<div dir="auto"> -1: X=0.00000000 Y=0.50000000 Z=0.75000000</div>
<div dir="auto">Sr NPT= 781 R0=0.00001000 RMT= 2.50000 Z: 38.000 </div>
<div dir="auto">LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000</div>
<div dir="auto"> 0.7071068 0.7071068 0.0000000</div>
<div dir="auto"> 0.0000000 0.0000000 1.0000000</div>
<div dir="auto">ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000</div>
<div dir="auto"> MULT= 1 ISPLIT=-2</div>
<div dir="auto">Ti NPT= 781 R0=0.00005000 RMT= 1.99 Z: 22.000 </div>
<div dir="auto">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div dir="auto"> 0.0000000 1.0000000 0.0000000</div>
<div dir="auto"> 0.0000000 0.0000000 1.0000000</div>
<div dir="auto">ATOM -3: X=0.00000000 Y=0.00000000 Z=0.50000000</div>
<div dir="auto"> MULT= 1 ISPLIT=-2</div>
<div dir="auto">Zr NPT= 781 R0=0.00001000 RMT= 1.99 Z: 40.000 </div>
<div dir="auto">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div dir="auto"> 0.0000000 1.0000000 0.0000000</div>
<div dir="auto"> 0.0000000 0.0000000 1.0000000</div>
<div dir="auto">ATOM -4: X=0.00000000 Y=0.00000000 Z=0.25000000</div>
<div dir="auto"> MULT= 2 ISPLIT=-2</div>
<div dir="auto"> -4: X=0.00000000 Y=0.00000000 Z=0.75000000</div>
<div dir="auto">O NPT= 781 R0=0.00010000 RMT= 1.80 Z: 8.000 </div>
<div dir="auto">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div dir="auto"> 0.0000000 1.0000000 0.0000000</div>
<div dir="auto"> 0.0000000 0.0000000 1.0000000</div>
<div dir="auto">ATOM -5: X=0.25000000 Y=0.25000000 Z=0.00000000</div>
<div dir="auto"> MULT= 4 ISPLIT= 8</div>
<div dir="auto"> -5: X=0.75000000 Y=0.75000000 Z=0.00000000</div>
<div dir="auto"> -5: X=0.75000000 Y=0.25000000 Z=0.00000000</div>
<div dir="auto"> -5: X=0.25000000 Y=0.75000000 Z=0.00000000</div>
<div dir="auto">O NPT= 781 R0=0.00010000 RMT= 1.80 Z: 8.000 </div>
<div dir="auto">LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068</div>
<div dir="auto"> 0.0000000 0.7071068 0.7071068</div>
<div dir="auto"> -1.0000000 0.0000000 0.0000000</div>
<div dir="auto"> 16 NUMBER OF SYMMETRY OPERATIONS</div>
<div dir="auto"> 1 0 0 0.00000000</div>
<div dir="auto"> 0-1 0 0.00000000</div>
<div dir="auto"> 0 0-1 0.00000000</div>
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<div dir="auto">... so many lines...</div>
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<div dir="auto">please help...</div>
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KISHOR KUMAR/किशोर कुमार
<div dir="auto">Department of Physics/भौतिक विज्ञान विभाग</div>
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