[Wien] restoring a calculation with different: k-mesh, RKmax and XC-pot
Ricardo Faccio
rfaccio at fq.edu.uy
Sat Feb 17 23:05:34 CET 2007
Dear Wien users
I am performing a series of calculations for a particular system. I want
to study the convergence of this system studying total energy against: basis
size, kpoint sampling, XC-potential. Since I have a previous calculation for
this system I want to know which files I need to modify in order to perform
the scf using the previous charge-density.
For example, in the case of k-sampling we only need to execute kgen, and
then run_lapw; for RKmax I need to modify cas.in1(c) (Is it right?). But
what about XC-potential (only edit case.in0)? Which files do I need to
modify in each case?
Thanks in advance
Ricardo
-------------------------------------------------------------------------
----- Ing. Quím. Ricardo Faccio
Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
Facultad de Química, Universidad de la República
Av. Gral. Flores 2124, C.C. 1157
C.P. 11800, Montevideo, Uruguay.
E-mail: rfaccio at fq.edu.uy
Phone: 598 2 9241860 Int. 109
598 2 9290705
Fax: 598 2 9241906
Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
----- Original Message -----
From: "Yeoh Yen Fun" <yeohyf at ihpc.a-star.edu.sg>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Thursday, February 15, 2007 12:45 AM
Subject: [Wien] ghost band
> Dear all,
>
> I am newer for Wien2k. I had read the Wien2k code introduced by S.
> Cottenier. In chapter 6 for linearization energies, I don’t understand
> why LO is added in case.in1 file (in what case we should add the LO),
> and how to define the energy for this LO. Can anyone explain to me?
>
> Currently I tried to run an interface LiTaO3/RuO2. Everything was fine
> during initialization. When come to scf calculation, the dayfile message
> shown: /INFO: K-LIST in CLMSUM changed in MIXER xxx /after Lapw1,and
> QTL-B value shown after Lapw2.The calculation was then stop with message
> “lapw2 crashed!” at cycle 2. In this case I used RmtKmax 5 with Kmesh
> 50. I understand that we can ignore the K-list message in cycle 1. So I
> presume that the ghostband have caused the problem (QTL-B value >5%).
> Thus, I tried to change all E-parameter from 0.3 Ry to -0.04 Ry, which
> is 0.2 Ry below the Fermi Level and rerun the scf. But it doesn’t help.
> The same error occurred again. I tried to switch “in1new 5”, but this
> time the calculation even stop at 1^st cycle. Then I tried to reduce the
> mixing factor from 0.1 to 0.01, with restart the dstart. The calculation
> then stopped at cycle 4 after LAPW1, with empty error file. I have tried
> to determine the problem for a long time without success. Anyone can help?
> Another thing I want to note here is I found that there is no core for
> Lithium, where from case.scfc file, I noticed that the core for Lithium
> is 0.0000Ry. I am not sure whether this is the cause for the problem or
> not. Did anyone face the same problem before? I would appreciate for
> your suggestion.
>
> P/s: attached is my structure file.
>
> Thanks in advance.
>
> Regards
> Yen Fun
>
--------------------------------------------------------------------------------
> LTO_RuO2
> P LATTICE,NONEQUIV.ATOMS: 361_P1
> MODE OF CALC=RELA unit=bohr
> 39.530992 10.344361 9.740215 90.000000 90.000000 90.000000
> ATOM -1: X=0.12744000 Y=0.83669000 Z=0.20236000
> MULT= 1 ISPLIT= 8
> O 1 NPT= 781 R0=0.00010000 RMT= 1.6700 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 -2: X=0.48564000 Y=0.72329000 Z=0.20236000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6700 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 -3: X=0.30654000 Y=0.27999000 Z=0.70236000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6700 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 -4: X=0.00000000 Y=0.49956000 Z=0.18710000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6700 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 -5: X=0.16914000 Y=0.93989000 Z=0.69296000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6700 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 -6: X=0.34823000 Y=0.38319000 Z=0.19296000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6700 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 -7: X=0.06042000 Y=0.67081000 Z=0.62226000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6700 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 -8: X=0.23952000 Y=0.11411000 Z=0.12226000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6700 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 -9: X=0.41862000 Y=0.55740000 Z=0.62226000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6700 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 -10: X=0.12744000 Y=0.33669000 Z=0.30936000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6700 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 -11: X=0.30654000 Y=0.77999000 Z=0.80936000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6700 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 -12: X=0.48564000 Y=0.22329000 Z=0.30936000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6700 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 -13: X=0.34823000 Y=0.88319000 Z=0.31876000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6700 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 -14: X=0.16914000 Y=0.43989000 Z=0.81876000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6700 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 -15: X=0.00000000 Y=0.99956000 Z=0.31290000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6700 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 -16: X=0.23952000 Y=0.61411000 Z=0.38946000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6700 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 -17: X=0.06042000 Y=0.17081000 Z=0.88946000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6700 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 -18: X=0.41862000 Y=0.05740000 Z=0.88946000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6700 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 -19: X=0.51200000 Y=0.99704000 Z=0.00586000
> MULT= 1 ISPLIT= 8
> Ta NPT= 781 R0=0.00000500 RMT= 1.8800 Z: 73.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -20: X=0.26481000 Y=0.51721000 Z=0.00000000
> MULT= 1 ISPLIT= 8
> Li NPT= 781 R0=0.00010000 RMT= 1.8300 Z: 3.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -21: X=0.08572000 Y=0.07392000 Z=0.50000000
> MULT= 1 ISPLIT= 8
> Li NPT= 781 R0=0.00010000 RMT= 1.8300 Z: 3.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -22: X=0.44391000 Y=0.96051000 Z=0.50000000
> MULT= 1 ISPLIT= 8
> Li NPT= 781 R0=0.00010000 RMT= 1.8300 Z: 3.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -23: X=0.15380000 Y=0.11044000 Z=0.00586000
> MULT= 1 ISPLIT= 8
> Ta NPT= 781 R0=0.00000500 RMT= 1.8800 Z: 73.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -24: X=0.33290000 Y=0.55374000 Z=0.50586000
> MULT= 1 ISPLIT= 8
> Ta NPT= 781 R0=0.00000500 RMT= 1.8800 Z: 73.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -25: X=0.44391000 Y=0.46051000 Z=0.00000000
> MULT= 1 ISPLIT= 8
> Li NPT= 781 R0=0.00010000 RMT= 1.8300 Z: 3.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -26: X=0.26481000 Y=0.01721000 Z=0.50000000
> MULT= 1 ISPLIT= 8
> Li NPT= 781 R0=0.00010000 RMT= 1.8300 Z: 3.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -27: X=0.15380000 Y=0.61044000 Z=0.50586000
> MULT= 1 ISPLIT= 8
> Ta NPT= 781 R0=0.00000500 RMT= 1.8800 Z: 73.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -28: X=0.33290000 Y=0.05374000 Z=0.00586000
> MULT= 1 ISPLIT= 8
> Ta NPT= 781 R0=0.00000500 RMT= 1.8800 Z: 73.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -29: X=0.51200000 Y=0.49704000 Z=0.50586000
> MULT= 1 ISPLIT= 8
> Ta NPT= 781 R0=0.00000500 RMT= 1.8800 Z: 73.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -30: X=0.08572000 Y=0.57392000 Z=0.00000000
> MULT= 1 ISPLIT= 8
> Li NPT= 781 R0=0.00010000 RMT= 1.8300 Z: 3.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -31: X=0.60463000 Y=0.28227000 Z=0.21342000
> MULT= 1 ISPLIT= 8
> Ru NPT= 781 R0=0.00001000 RMT= 1.9300 Z: 44.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -32: X=0.69748000 Y=0.28220000 Z=0.21901000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6700 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=0.60352000 Y=0.50187000 Z=0.51951000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6700 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 -34: X=0.60353000 Y=0.05124000 Z=0.50986000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6700 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 -35: X=0.60243000 Y=0.27084000 Z=0.81595000
> MULT= 1 ISPLIT= 8
> Ru NPT= 781 R0=0.00001000 RMT= 1.9300 Z: 44.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -36: X=0.69528000 Y=0.27076000 Z=0.82154000
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6700 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
>
--------------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
More information about the Wien
mailing list