[Wien] Symmetso-error
prasenjit roy
prasenjit1988 at gmail.com
Thu Feb 21 11:42:59 CET 2013
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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