[Wien] lstart error
Anurag Chaudhry
anuragchaudhry at yahoo.co.uk
Fri Dec 5 01:24:39 CET 2008
Hello Prof. Blaha,
Thank you very much for pointing out the problem. I edited the struct file and lstart worked just fine.
However when I come to dstart I get the following warning message
> dstart -c(09:20:23) DSTART ENDS
110.739u 2.284s 1:54.88 98.3%0+0k 0+6io 131pf+0w
:WARN : GMAX .lt. GMIN; You should increase GMAX in case.in2
-----> check in SrI2.outputd if gmax > gmin, normalization
Do you want to edit SrI2.in2c, increase GMAX, and rerun dstart (y/n)
so I choose "y" and try to find the file SrI2.in2. This file doesn't exist rather I have a file named SrI2.in2c and edit the file to change GMAX. But I keep getting the same warning message. When I look up SrI2.outputd file I find that it lists the following --
gmin = 60.86957
gmax = 12.00000
even though I changed GMAX to 65.0 in SrI2.in2c file. I do not know the reason for this warning and what should I do next ?
The files SrI2.in2c is attached with this mail. SrI2.outputd is too big to be sent as an email attachment.
best regards,
Anurag
________________________________
From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Sent: Thursday, 4 December, 2008 5:45:47
Subject: Re: [Wien] lstart error
I looked into your struct file.
You have atomic sphere radii of 0.25 ????
Bohr/ang conversion in the wrong direction ???
SrI2_Eu
P LATTICE,NONEQUIV.ATOMS: 24
MODE OF CALC=RELA unit=bohr
28.761640 15.533550 14.928840 90.000000 90.000000 90.000000
ATOM 1: X=0.00712103 Y=0.05457065 Z=0.03480993
MULT= 1 ISPLIT= 8
Eu NPT= 781 R0=0.00001000 RMT= 0.26 Z: 63.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.02556402 Y=0.06698790 Z=0.09830546
MULT= 1 ISPLIT= 8
Sr1 NPT= 781 R0=0.00001000 RMT= 0.25 Z: 38.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
Anurag Chaudhry schrieb:
> Hello Everyone,
>
> Thank you very much replying to my earlier mail. However I still have a
> problem and now I have no clue how to correct it. I would be obliged if
> you could help me understand the solution.
>
> Let me explain what I intend to do. I would like to do a calculation
> according to the prescription of Madsen & Novak lecture notes for
> determining effective U parameter for the Eu 4f electrons. I have
> relaxed geometry coordinates of SrI2 doped with Eu2+ (I used VASP PBE
> PAW pseudopotentials to get the relaxed geometry). So I use the utility
> xyz2struct and read in the atomic coordinates of the doped compound. It
> has all the 24 atoms treated as non-equivalent. Madsen & Novak notes
> say that for the starting density we need to do spin polarized
> calculations with only the impurity (Europium in my case) in the spin
> polarized state. I do not know how to achieve that for Iodine atoms
> which seem to have one electron more in one of the spin states. So I
> left that and continued with init_lapw and got stuck at the below
> mentioned error.
>
> can you please help me ? Thanks for your time and help.
>
> The .struct file and the .inst files are attached with this mail.
>
> best regards,
> Anurag
>
>
> > lstart (22:53:47) SELECT XCPOT:
> recommended: 13: GGA (Perdew-Burke-Ernzerhof 96)
> 5: LSDA
> 11: GGA (Wu-Cohen 2006)
> 13
> SELECT ENERGY to separate core and valence states:
> recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
> -6.0
> LSTART ENDS
> 1.165u 0.022s 0:06.57 17.9% 0+0k 0+4io 0pf+0w
> ERROR !!! nstop,iter,tets,test 362 2 9.999999974752427E-007
> nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test
> 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1
> 9.999999974752427E-007 nstop,iter,tets,test 362 1 9.999999974752427E-007
> nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test
> 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1
> 9.999999974752427E-007 nstop,iter,tets,test 362 3 9.999999974752427E-007
> nstop,iter,tets,test 362 3 9.999999974752427E-007 nstop,iter,tets,test
> 362 3 9.999999974752427E-007 nstop,iter,tets,test 362 3
> 9.999999974752427E-007 nstop,iter,tets,test 362 3 9.999999974752427E-007
> nstop,iter,tets,test 362 3 9.999999974752427E-007 nstop,iter,tets,test
> 362 3 9.999999974752427E-007 nstop,iter,tets,test 362 3
> 9.999999974752427E-007 nstop,iter,tets,test 362 3 9.999999974752427E-007
> nstop,iter,tets,test 362 3 9.999999974752427E-007 nstop,iter,tets,test
> 362 3 9.999999974752427E-007 nstop,iter,tets,test 362 3
> 9.999999974752427E-007 nstop,iter,tets,test 362 3 9.999999974752427E-007
> nstop,iter,tets,test 362 3 9.999999974752427E-007 nstop,iter,tets,test
> 362 3 9.999999974752427E-007 nstop,iter,tets,test 362 3
> 9.999999974752427E-007
>
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------
_______________________________________________
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...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20081205/ae898d32/attachment.html
-------------- next part --------------
A non-text attachment was scrubbed...
Name: SrI2.in2c
Type: application/octet-stream
Size: 6145 bytes
Desc: not available
Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20081205/ae898d32/SrI2.obj
More information about the Wien
mailing list