Dear Prof Blaha, As you asked, I am giving the starting case.struct file for verification. ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ Fe2P P LATTICE,NONEQUIV.ATOMS: 91_P1 MODE OF CALC=RELA unit=bohr 11.088913 11.088913 6.534673 90.000000 90.000000120.000000 ATOM -1: X=0.25500000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Fe1 NPT= 781 R0=0.00005000 RMT= 2.21 Z: 26.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 2: X=0.00000000 Y=0.25500000 Z=0.00000000 MULT= 1 ISPLIT= 8 Fe2 NPT= 781 R0=0.00005000 RMT= 2.21 Z: 26.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 ATOM 3: X=0.74500000 Y=0.74500000 Z=0.00000000 MULT= 1 ISPLIT= 8 Fe3 NPT= 781 R0=0.00005000 RMT= 2.21 Z: 26.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 ATOM 4: X=0.40400000 Y=0.40400000 Z=0.50000000 MULT= 1 ISPLIT= 8 Fe4 NPT= 781 R0=0.00005000 RMT= 2.21 Z: 26.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 ATOM 5: X=0.59600000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Fe5 NPT= 781 R0=0.00005000 RMT= 2.21 Z: 26.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 ATOM 6: X=0.00000000 Y=0.59600000 Z=0.50000000 MULT= 1 ISPLIT= 8 Fe6 NPT= 781 R0=0.00005000 RMT= 2.21 Z: 26.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 ATOM 7: X=0.66666667 Y=0.33333333 Z=0.00000000 MULT= 1 ISPLIT= 8 P 1 NPT= 781 R0=0.00010000 RMT= 1.96 Z: 15.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 ATOM 8: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 1 ISPLIT= 8 P 2 NPT= 781 R0=0.00010000 RMT= 1.96 Z: 15.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 ATOM 9: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 P 3 NPT= 781 R0=0.00010000 RMT= 1.96 Z: 15.0 LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0 NUMBER OF SYMMETRY OPERATIONS ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ 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".
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: ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ blebleble P LATTICE,NONEQUIV.ATOMS: 91_P1 MODE OF CALC=RELA unit=bohr 11.088913 11.088913 6.534673 90.000000 90.000000120.000000 ATOM -1: X=0.25500000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Fe1 NPT= 781 R0=0.00005000 RMT= 2.21 Z: 26.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.25500000 Z=0.00000000 MULT= 1 ISPLIT= 8 Fe2 NPT= 781 R0=0.00005000 RMT= 2.21 Z: 26.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.74500000 Y=0.74500000 Z=0.00000000 MULT= 1 ISPLIT= 8 Fe3 NPT= 781 R0=0.00005000 RMT= 2.21 Z: 26.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.40400000 Y=0.40400000 Z=0.50000000 MULT= 1 ISPLIT= 8 Fe4 NPT= 781 R0=0.00005000 RMT= 2.21 Z: 26.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.59600000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Fe5 NPT= 781 R0=0.00005000 RMT= 2.21 Z: 26.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.59600000 Z=0.50000000 MULT= 1 ISPLIT= 8 Fe6 NPT= 781 R0=0.00005000 RMT= 2.21 Z: 26.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.66666700 Y=0.33333300 Z=0.00000000 MULT= 1 ISPLIT= 8 P 1 NPT= 781 R0=0.00010000 RMT= 1.96 Z: 15.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.33333300 Y=0.66666700 Z=0.00000000 MULT= 1 ISPLIT= 8 P 2 NPT= 781 R0=0.00010000 RMT= 1.96 Z: 15.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 P 3 NPT= 781 R0=0.00010000 RMT= 1.96 Z: 15.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 2 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 1 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 2 ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ 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. ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ The radial basis set for heavy atoms with p-semicore states is very limited. One can improve this by adding RLOs. Note: you MUST NOT add RLOs for atoms like oxygen,.... therefore the default is set to NONE ---->Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : N cat: .ieds: No such file or directory Check the generated xmcd.inso file (RLOs,...) Check the generated xmcd.in1c file (Emax at the bottom of the file) In spinpolarized case SO may reduce symmetry. The program symmetso dedects the proper symmetry and creates new struct and input files. (Note, equivalent atoms could become inequivalent in some cases). Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y 90.0000000000000 90.0000000000000 2.09439510239320 F 0.866025403784439 0.000000000000000E+000 0.000000000000000E+000 -0.500000000000000 1.00000000000000 0.000000000000000E+000 6.123233995736766E-017 6.123233995736766E-017 1.00000000000000 gamma not equal 90 gamma not equal 90 ERROR: negative position in rstruc. Please report 0.920u 0.332s 0:03.01 41.5% 0+0k 0+0io 1pf+0w A new structure for SO calculations has been created (_so). If you commit it will create new xmcd.struct, in1(c), in2c, inc, clmsum/up/dn, vspup/dn and vnsup/dn files. (Please SAVE any previous calculations) NOTE: Files for -orb (xmcd.indm(c),inorb,dmatup/dn) must be adapted manually Do you want to use the new structure for SO calculations ? (y/N)y We run KGEN to generate a new kmesh for the SO calculation: Number of Kpoint in xmcd.klist is : 100 ---->Please enter Number of k-points in full BZ (default: 100): 300 forrtl: severe (24): end-of-file during read, unit 20, file /home/mhgdroy/wiensample/sample/femnsip/xmcd/xmcd.struct Image PC Routine Line Source kgen 0000000000495EDD Unknown Unknown Unknown kgen 00000000004949E5 Unknown Unknown Unknown kgen 0000000000464DA0 Unknown Unknown Unknown kgen 0000000000459E0A Unknown Unknown Unknown kgen 0000000000459600 Unknown Unknown Unknown kgen 000000000041E73C Unknown Unknown Unknown kgen 00000000004038B3 MAIN__ 161 main.f kgen 00000000004034FC Unknown Unknown Unknown libc.so.6 00002B34A08C0C8D Unknown Unknown Unknown kgen 00000000004033F9 Unknown Unknown Unknown >>> Stop error >>> ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ Thank you very much in advance, Waiting for your reply. With Kind regards, Prasenjit Roy Radboud University Nijmegen -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130221/4d2a8554/attachment.htm>