Try using the first struct file in your email with Wien2k 12.1, but with 120.1 for gamma. This is probably due to the reason mentioned at:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-April/016671.html On 2/21/2013 3:42 AM, prasenjit roy wrote: > 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 > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... 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