Dear Prof Blaha,<div><br></div><div> As you asked, I am giving the starting case.struct file for verification.</div><div>------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------</div>
<div><div>Fe2P </div><div>P LATTICE,NONEQUIV.ATOMS: 91_P1 </div><div>MODE OF CALC=RELA unit=bohr</div><div> 11.088913 11.088913 6.534673 90.000000 90.000000120.000000</div>
<div>ATOM -1: X=0.25500000 Y=0.00000000 Z=0.00000000</div><div> MULT= 1 ISPLIT= 8</div><div>Fe1 NPT= 781 R0=0.00005000 RMT= 2.21 Z: 26.0</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM 2: X=0.00000000 Y=0.25500000 Z=0.00000000</div><div> MULT= 1 ISPLIT= 8</div>
<div>Fe2 NPT= 781 R0=0.00005000 RMT= 2.21 Z: 26.0</div><div>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000</div><div> 0.0000000 0.0000000 0.0000000</div><div> 0.0000000 0.0000000 0.0000000</div>
<div>ATOM 3: X=0.74500000 Y=0.74500000 Z=0.00000000</div><div> MULT= 1 ISPLIT= 8</div><div>Fe3 NPT= 781 R0=0.00005000 RMT= 2.21 Z: 26.0</div><div>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000</div>
<div> 0.0000000 0.0000000 0.0000000</div><div> 0.0000000 0.0000000 0.0000000</div><div>ATOM 4: X=0.40400000 Y=0.40400000 Z=0.50000000</div><div> MULT= 1 ISPLIT= 8</div>
<div>Fe4 NPT= 781 R0=0.00005000 RMT= 2.21 Z: 26.0</div><div>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000</div><div> 0.0000000 0.0000000 0.0000000</div><div> 0.0000000 0.0000000 0.0000000</div>
<div>ATOM 5: X=0.59600000 Y=0.00000000 Z=0.50000000</div><div> MULT= 1 ISPLIT= 8</div><div>Fe5 NPT= 781 R0=0.00005000 RMT= 2.21 Z: 26.0</div><div>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000</div>
<div> 0.0000000 0.0000000 0.0000000</div><div> 0.0000000 0.0000000 0.0000000</div><div>ATOM 6: X=0.00000000 Y=0.59600000 Z=0.50000000</div><div> MULT= 1 ISPLIT= 8</div>
<div>Fe6 NPT= 781 R0=0.00005000 RMT= 2.21 Z: 26.0</div><div>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000</div><div> 0.0000000 0.0000000 0.0000000</div><div> 0.0000000 0.0000000 0.0000000</div>
<div>ATOM 7: X=0.66666667 Y=0.33333333 Z=0.00000000</div><div> MULT= 1 ISPLIT= 8</div><div>P 1 NPT= 781 R0=0.00010000 RMT= 1.96 Z: 15.0</div><div>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000</div>
<div> 0.0000000 0.0000000 0.0000000</div><div> 0.0000000 0.0000000 0.0000000</div><div>ATOM 8: X=0.33333333 Y=0.66666667 Z=0.00000000</div><div> MULT= 1 ISPLIT= 8</div>
<div>P 2 NPT= 781 R0=0.00010000 RMT= 1.96 Z: 15.0</div><div>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000</div><div> 0.0000000 0.0000000 0.0000000</div><div> 0.0000000 0.0000000 0.0000000</div>
<div>ATOM 9: X=0.00000000 Y=0.00000000 Z=0.50000000</div><div> MULT= 1 ISPLIT= 8</div><div>P 3 NPT= 781 R0=0.00010000 RMT= 1.96 Z: 15.0</div><div>LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000</div>
<div> 0.0000000 0.0000000 0.0000000</div><div> 0.0000000 0.0000000 0.0000000</div><div> 0 NUMBER OF SYMMETRY OPERATIONS</div></div><div>------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------</div>
<div>In WIEN11, initialization choses one more symmetry operation other than Unity, as given in my previous mail. And space group becomes 6. But if I continue with the old case.struct, then after LSTART ends, and while continuing xkgen, case.in2_st file does not show any LM values. It gives an error: "stop error: Required file sample0.struct not found".</div>
<div><br></div><div>In WIEN12, this problem seems to be resolved. I generated a new struct file there with the same parameters, and "init_lapw" runs without an error. After "init_lapw" I get this case.struct:</div>
<div><br></div><div>------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------</div><div><div>
blebleble </div><div>P LATTICE,NONEQUIV.ATOMS: 91_P1 </div><div>MODE OF CALC=RELA unit=bohr </div>
<div> 11.088913 11.088913 6.534673 90.000000 90.000000120.000000 </div><div>ATOM -1: X=0.25500000 Y=0.00000000 Z=0.00000000</div><div> MULT= 1 ISPLIT= 8</div><div>Fe1 NPT= 781 R0=0.00005000 RMT= 2.21 Z: 26.0 </div>
<div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -2: X=0.00000000 Y=0.25500000 Z=0.00000000</div>
<div> MULT= 1 ISPLIT= 8</div><div>Fe2 NPT= 781 R0=0.00005000 RMT= 2.21 Z: 26.0 </div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div>
<div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -3: X=0.74500000 Y=0.74500000 Z=0.00000000</div><div> MULT= 1 ISPLIT= 8</div><div>Fe3 NPT= 781 R0=0.00005000 RMT= 2.21 Z: 26.0 </div>
<div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -4: X=0.40400000 Y=0.40400000 Z=0.50000000</div>
<div> MULT= 1 ISPLIT= 8</div><div>Fe4 NPT= 781 R0=0.00005000 RMT= 2.21 Z: 26.0 </div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div>
<div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -5: X=0.59600000 Y=0.00000000 Z=0.50000000</div><div> MULT= 1 ISPLIT= 8</div><div>Fe5 NPT= 781 R0=0.00005000 RMT= 2.21 Z: 26.0 </div>
<div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -6: X=0.00000000 Y=0.59600000 Z=0.50000000</div>
<div> MULT= 1 ISPLIT= 8</div><div>Fe6 NPT= 781 R0=0.00005000 RMT= 2.21 Z: 26.0 </div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div>
<div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -7: X=0.66666700 Y=0.33333300 Z=0.00000000</div><div> MULT= 1 ISPLIT= 8</div><div>P 1 NPT= 781 R0=0.00010000 RMT= 1.96 Z: 15.0 </div>
<div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -8: X=0.33333300 Y=0.66666700 Z=0.00000000</div>
<div> MULT= 1 ISPLIT= 8</div><div>P 2 NPT= 781 R0=0.00010000 RMT= 1.96 Z: 15.0 </div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div>
<div> 0.0000000 0.0000000 1.0000000</div><div>ATOM -9: X=0.00000000 Y=0.00000000 Z=0.50000000</div><div> MULT= 1 ISPLIT= 8</div><div>P 3 NPT= 781 R0=0.00010000 RMT= 1.96 Z: 15.0 </div>
<div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div><div> 2 NUMBER OF SYMMETRY OPERATIONS</div>
<div> 1 0 0 0.00000000</div><div> 0 1 0 0.00000000</div><div> 0 0-1 0.00000000</div><div> 1</div><div> 1 0 0 0.00000000</div><div> 0 1 0 0.00000000</div><div> 0 0 1 0.00000000</div><div> 2</div><div>------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------</div>
<div>But then when I try to run, "initso_lapw" with all default parameters, the script "symmetso", gives error: "ERROR: negative position in rstruc. Please report". Finally "initso_lapw" Stops. I have printed the screen for you.</div>
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<div>The radial basis set for heavy atoms with p-semicore states is very</div><div>limited. One can improve this by adding RLOs. Note: you MUST NOT add</div><div>RLOs for atoms like oxygen,.... therefore the default is set to NONE</div>
<div>---->Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : N</div><div>cat: .ieds: No such file or directory</div><div> Check the generated xmcd.inso file (RLOs,...)</div><div> Check the generated xmcd.in1c file (Emax at the bottom of the file)</div>
<div><br></div><div>In spinpolarized case SO may reduce symmetry. </div><div><br></div><div>The program symmetso dedects the proper symmetry and creates new struct and</div><div>input files. (Note, equivalent atoms could become inequivalent in some cases). </div>
<div><br></div><div>Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y</div><div> 90.0000000000000 90.0000000000000 2.09439510239320 F</div><div> 0.866025403784439 0.000000000000000E+000 0.000000000000000E+000</div>
<div> -0.500000000000000 1.00000000000000 0.000000000000000E+000</div><div> 6.123233995736766E-017 6.123233995736766E-017 1.00000000000000 </div><div> gamma not equal 90</div><div> gamma not equal 90</div>
</div><div><br></div><div>ERROR: negative position in rstruc. Please report </div><div>0.920u 0.332s 0:03.01 41.5%<span class="Apple-tab-span" style="white-space:pre"> </span>0+0k 0+0io 1pf+0w</div><div> A new structure for SO calculations has been created (_so).</div>
<div> If you commit it will create new xmcd.struct, in1(c), in2c, inc,</div><div> clmsum/up/dn, vspup/dn and vnsup/dn files. (Please SAVE any previous</div><div> calculations)</div><div><br></div><div>NOTE: Files for -orb (xmcd.indm(c),inorb,dmatup/dn) must be adapted manually</div>
<div>Do you want to use the new structure for SO calculations ? (y/N)y</div><div><br></div><div> We run KGEN to generate a new kmesh for the SO calculation:</div><div> </div><div>Number of Kpoint in xmcd.klist is : 100</div>
<div><br></div><div>---->Please enter Number of k-points in full BZ (default: 100): 300</div><div><br></div><div>forrtl: severe (24): end-of-file during read, unit 20, file /home/mhgdroy/wiensample/sample/femnsip/xmcd/xmcd.struct</div>
<div>Image PC Routine Line Source </div><div>kgen 0000000000495EDD Unknown Unknown Unknown</div><div>kgen 00000000004949E5 Unknown Unknown Unknown</div>
<div>kgen 0000000000464DA0 Unknown Unknown Unknown</div><div>kgen 0000000000459E0A Unknown Unknown Unknown</div><div>kgen 0000000000459600 Unknown Unknown Unknown</div>
<div>kgen 000000000041E73C Unknown Unknown Unknown</div><div>kgen 00000000004038B3 MAIN__ 161 main.f</div><div>kgen 00000000004034FC Unknown Unknown Unknown</div>
<div>libc.so.6 00002B34A08C0C8D Unknown Unknown Unknown</div><div>kgen 00000000004033F9 Unknown Unknown Unknown</div><div>>>></div><div>Stop error</div><div>
>>></div></div><div><br></div><div>------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------</div>
<div><br></div><div>Thank you very much in advance, Waiting for your reply.</div><div><br></div><div>With Kind regards,</div><div>Prasenjit Roy</div><div>Radboud University</div><div>Nijmegen</div>
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