[Wien] (Problems of dstart (empty case.clmsum)
Faisal Mehmood
faisal at phys.ksu.edu
Thu Feb 2 02:19:45 CET 2006
>Why don't you enclose the entire struct file so that maybe someone can
>try on their system
>Michael
Sorry could not do that due to some file size problem. Which I hope I have
fixed now. So including complete struct file.
Dear WIEN2k users!
I am trying to initialize my system to calculate electronic structure of
CO, atomic O on Pd(111) surface. The problem
I am facing is with dstart. Program finishes dstart but also create
dstart.error file which says ERROR in dstart.
Then looking at my case.outputd files shows me that it did not finishes
successfully as there in no information about
C and two O atoms at the end of file which should be there. And of course
due to that no case.clmsum file is generated.
I am not sure what might be causing this problem. As before that I do not
get even a warning in any other stage of
initialization. But still I have a strong suspicion that there is some
thing wrong with C and two O atoms but not
sure what may be somebody can help me. I will highly appreciate his/her
help.
There are few things which I tried
There was a warning in case.outputst file for C and two O atoms
WARNING !!!! For good atomic total energies you should probably change the
radial mesh (reduce NRAD or increase R0),
or increase PARAMETERS NPT and NPT00
961 RADIAL MESH POINTS REACH UP TO 3.37677640068292995 A.U.
C 1 RHFS
WARNING !!!! For good atomic total energies you should probably change the
radial mesh (reduce NRAD or increase R0),
or increase PARAMETERS NPT and NPT00
961 RADIAL MESH POINTS REACH UP TO 4.276578940068292995 A.U.
O 1 RHFS
WARNING !!!! For good atomic total energies you should probably change the
radial mesh (reduce NRAD or increase R0),
or increase PARAMETERS NPT and NPT00
961 RADIAL MESH POINTS REACH UP TO 4.276578940068292995 A.U.
O 2 RHFS
Even though, it has been suggested in email archives that this can be
ignored and I did that but still problem with dstart.
Then I got rid of these warnings by changing R0 from 0.0001 to 0.00005 for
C, 0.0001 to 0.00001 for O 1 (atom 32), 0.0001
to 0.00001 and O 2 (atom 33).
I had to set RMT for C and O small as NN between atom 31 and 32 is just
2.19. The difference between RMT of Pd and C and O
looks rather large but from my earlier experience for the calculations of
C on Pd surface where I had almost same
difference in RMT.s, I had no problem with that. But to strike out this
possibility I have tried a smaller RMT for Pd i.e.
1.3 1.5 and 2.0 but still same problem with dstart.
If anyone encountered this problem and know what other things I should try
please let me know. Any help will be greatly
appreciated.
Faisal
Here is my case.struct file
copd111
P LATTICE,NONEQUIV.ATOMS: 33
MODE OF CALC=RELA unit=ang
8.404374 5.602916 22.873808 90.000000 90.000000120.000000
ATOM -1: X=0.10990581 Y=0.33289801 Z=0.29974336
MULT= 1 ISPLIT= 8
Pd1 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.44305331 Y=0.33266467 Z=0.29946879
MULT= 1 ISPLIT= 8
Pd2 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.77633023 Y=0.33292928 Z=0.29992180
MULT= 1 ISPLIT= 8
Pd3 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.10974786 Y=0.83286248 Z=0.29962413
MULT= 1 ISPLIT= 8
Pd4 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.44345934 Y=0.83297756 Z=0.29966327
MULT= 1 ISPLIT= 8
Pd5 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.77625162 Y=0.83267343 Z=0.29983455
MULT= 1 ISPLIT= 8
Pd6 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.22139853 Y=0.16648021 Z=0.39971067
MULT= 1 ISPLIT= 8
Pd7 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.55481173 Y=0.16669993 Z=0.40011608
MULT= 1 ISPLIT= 8
Pd8 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.88770719 Y=0.16607299 Z=0.40021661
MULT= 1 ISPLIT= 8
Pd9 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.22108026 Y=0.66579985 Z=0.39997907
MULT= 1 ISPLIT= 8
Pd10 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.55461462 Y=0.66604195 Z=0.40030682
MULT= 1 ISPLIT= 8
Pd11 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -12: X=0.88795528 Y=0.66630117 Z=0.40023563
MULT= 1 ISPLIT= 8
Pd12 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.00006715 Y=0.00004215 Z=0.49998907
MULT= 1 ISPLIT= 8
Pd13 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -14: X=0.33289883 Y=0.99991020 Z=0.49961786
MULT= 1 ISPLIT= 8
Pd14 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -15: X=0.66593012 Y=0.99964591 Z=0.50049966
MULT= 1 ISPLIT= 8
Pd15 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -16: X=0.99994680 Y=0.50081862 Z=0.50009539
MULT= 1 ISPLIT= 8
Pd16 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -17: X=0.33284878 Y=0.50017167 Z=0.50015741
MULT= 1 ISPLIT= 8
Pd17 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -18: X=0.66624631 Y=0.50061782 Z=0.50053937
MULT= 1 ISPLIT= 8
Pd18 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -19: X=0.11245750 Y=0.33534928 Z=0.59946889
MULT= 1 ISPLIT= 8
Pd19 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -20: X=0.44492773 Y=0.33575603 Z=0.60021875
MULT= 1 ISPLIT= 8
Pd20 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -21: X=0.77963994 Y=0.33599677 Z=0.60006307
MULT= 1 ISPLIT= 8
Pd21 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -22: X=0.10839978 Y=0.83196989 Z=0.60114883
MULT= 1 ISPLIT= 8
Pd22 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -23: X=0.44792079 Y=0.83959559 Z=0.60127440
MULT= 1 ISPLIT= 8
Pd23 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -24: X=0.77829090 Y=0.83382059 Z=0.60109669
MULT= 1 ISPLIT= 8
Pd24 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -25: X=0.22264179 Y=0.16507875 Z=0.69942965
MULT= 1 ISPLIT= 8
Pd25 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -26: X=0.55442792 Y=0.16414999 Z=0.70123126
MULT= 1 ISPLIT= 8
Pd26 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -27: X=0.89701924 Y=0.16909673 Z=0.70003946
MULT= 1 ISPLIT= 8
Pd27 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -28: X=0.22352609 Y=0.66925820 Z=0.69933684
MULT= 1 ISPLIT= 8
Pd28 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -29: X=0.55102985 Y=0.67825774 Z=0.70294612
MULT= 1 ISPLIT= 8
Pd29 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -30: X=0.89566594 Y=0.66823981 Z=0.70427890
MULT= 1 ISPLIT= 8
Pd30 NPT= 781 R0=0.00001000 RMT= 2.3000 Z: 46.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -31: X=0.57156000 Y=0.65100000 Z=0.78642486
MULT= 1 ISPLIT= 8
C 1 NPT= 781 R0=0.00000500 RMT= 1.0000 Z: 6.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -32: X=0.55531373 Y=0.66689650 Z=0.83653749
MULT= 1 ISPLIT= 8
O 1 NPT= 781 R0=0.00001000 RMT= 1.1000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -33: X=0.69600000 Y=0.43999600 Z=0.76374275
MULT= 1 ISPLIT= 8
O 2 NPT= 781 R0=0.00001000 RMT= 1.1000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
1
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