[Wien] plz help

[arqum hashmi]

Thanks Prof P.Blaha
 
vector files are recent not old. ok i got your point i will try this
High Regards
Arqum Hashmi


________________________________
From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Sent: Wednesday, February 15, 2012 4:24 AM
Subject: Re: [Wien] plz help

So everything is clear:  You need super-sp.vectorup/dn, but you have 
only super-sp.vectorup_old.

Since the date of your computer shows 2010 ?? I cannot judge if the 
vector_old files are recent or not.
They are created during      run_lapw -it ,
but usually just before the lapw1 step.

Eventually you can use old2vec, but as I said, I've no idea if these 
vector files are ok.

Otherwise run one more iteration.....

> The super-sp.vec, super-sp.vectorup, super-sp.vectordn files are zero
> but the super-sp.vectorup_2.old, super-sp.vectorup_1.old,
> super-sp.vectordn_2.old, super-sp.vectordn_1.old are present and non-zero.
>
> the out put of ls -alsrt *vec* is
>
> 0 -rw-r--r-- 1 hashumi users 0 2010-10-02 19:39 super-sp.vec
> 0 -rw-r--r-- 1 hashumi users 0 2010-10-02 21:15 super-sp.vectorup
> 0 -rw-r--r-- 1 hashumi users 0 2010-10-02 21:19 super-sp.vectordn
> 442356 -rw-r--r-- 1 hashumi users 452522104 2010-10-05 12:53
> super-sp.vectorup_2.old
> 446596 -rw-r--r-- 1 hashumi users 456859756 2010-10-05 12:53
> super-sp.vectorup_1.old
> 442356 -rw-r--r-- 1 hashumi users 452522104 2010-10-05 13:41
> super-sp.vectordn_2.old
> 446596 -rw-r--r-- 1 hashumi users 456859756 2010-10-05 13:41
> super-sp.vectordn_1.old
>
> Kindly tell me what can i do to solve this problem.
>
> i will be very grateful to you.
>
> Thanks and Regrads
> Arqum Hashmi
>
> ------------------------------------------------------------------------
> *From:* Peter Blaha <pblaha at theochem.tuwien.ac.at>
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Sent:* Tuesday, February 14, 2012 4:17 AM
> *Subject:* Re: [Wien] plz help
>
> cat uplapw2.def
>
> Is there a $SCRATCH defined ?
>
> ls -alsrt *vec* are the vector files: new, non-zero,... ?
>
> Am 14.02.2012 12:53, schrieb arqum hashmi:
>  > Dear Users
>  > i am calculating the AFM Fe2O3. i run spin polarized and parallel
>  > calculation. after Scf caclulation.
>  > when i calculate DOS, click on *x lapw2 -p -up -qtl
>  > *
>  > *i t gives this error*
>  >
>  > running LAPW2 in parallel mode
>  > calculating QTL's from parallel vectors
>  > mv: cannot stat `super-sp.vectorup_1': No such file or directory
>  > mv: cannot stat `super-sp.vectorup_2': No such file or directory
>  > L2main - Error
>  > 0.436u 0.048s 0:00.54 87.0% 0+0k 0+1864io 0pf+0w
>  >
>  > what is this error although these two files are present there.when i
>  > see error file /home/hashumi/WIEN2k/Fe2O3-sp/super-sp/uplapw2.error
>  > it gives this
>  >
>  > Error in LAPW2
>  > 'l2main' - error reading parallel vectors
>  >
>  >
>  > Please guide me why this error occured and how can i solve it.
>  >
>  > i will be very grateful to you.
>  >
>  > Thanks and Regards
>  > Arqum Hashmi
>  >
>  >
>  >
>  >
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>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
> _______________________________________________
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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