[Wien] Symmetso-error
Peter Blaha
pblaha at theochem.tuwien.ac.at
Thu Feb 21 20:39:03 CET 2013
It works fine with my version when you put
H Lattice (instead of P)
Wien2k takes special care about 1/3, 2/3 positions when it knows that
the lattice is "H".
Am 21.02.2013 11:42, schrieb prasenjit roy:
> 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
>
>
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>
--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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