[Wien] plz help

arqum hashmi arqumhashmi at yahoo.com
Fri Feb 17 02:37:20 CET 2012 

Wien2k_10



________________________________
 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, February 16, 2012 8:59 AM
Subject: Re: [Wien] plz help
 
Which WIEN2k version are you using ?

It seems to be a problem with either lapw2para or vec2old, which does 
not take the    -local   switch properly.

> i again run one more iteration as you said me. i used k-parallel execution.
> but the again same problem occured again
> 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
> 0.464u 0.044s 0:00.59 84.7% 0+0k 0+1824io 0pf+0w
> But the problem is this
> *firstly, after scf i have these vector files *
> hashumi at spin4:~/WIEN2k/Fe2O3-sp/super-sp
> <mailto:hashumi at spin4:~/WIEN2k/Fe2O3-sp/super-sp>> ls -alsrt *vec*
> 0 -rw-r--r-- 1 hashumi users 0 2010-10-02 19:39 super-sp.vec
> 888700 -rw-r--r-- 1 hashumi users 909133588 2010-10-10 03:30
> super-sp.vectorup
> 355392 -rw-r--r-- 1 hashumi users 363560875 2010-10-10 04:08
> super-sp.vectordn
> 50700 -rw-r--r-- 1 hashumi users 51856189 2010-10-10 04:38
> super-sp.vectorup_3
> 51168 -rw-r--r-- 1 hashumi users 52338337 2010-10-10 04:38
> super-sp.vectorup_2
> 50304 -rw-r--r-- 1 hashumi users 51451533 2010-10-10 04:38
> super-sp.vectorup_6
> 50468 -rw-r--r-- 1 hashumi users 51618481 2010-10-10 04:38
> super-sp.vectorup_4
> 51548 -rw-r--r-- 1 hashumi users 52725825 2010-10-10 04:38
> super-sp.vectorup_1
> 50136 -rw-r--r-- 1 hashumi users 51278405 2010-10-10 04:39
> super-sp.vectorup_14
> 50380 -rw-r--r-- 1 hashumi users 51530425 2010-10-10 04:39
> super-sp.vectorup_10
> 50560 -rw-r--r-- 1 hashumi users 51713165 2010-10-10 04:39
> super-sp.vectorup_12
> 50220 -rw-r--r-- 1 hashumi users 51365593 2010-10-10 04:39
> super-sp.vectorup_15
> 50488 -rw-r--r-- 1 hashumi users 51639889 2010-10-10 04:39
> super-sp.vectorup_5
> 50048 -rw-r--r-- 1 hashumi users 51188773 2010-10-10 04:39
> super-sp.vectorup_16
> 50492 -rw-r--r-- 1 hashumi users 51643613 2010-10-10 04:39
> super-sp.vectorup_9
> 50944 -rw-r--r-- 1 hashumi users 52105309 2010-10-10 04:39
> super-sp.vectorup_7
> 50688 -rw-r--r-- 1 hashumi users 51844201 2010-10-10 04:39
> super-sp.vectorup_8
> 50388 -rw-r--r-- 1 hashumi users 51538417 2010-10-10 04:39
> super-sp.vectorup_13
> 50428 -rw-r--r-- 1 hashumi users 51579165 2010-10-10 04:39
> super-sp.vectorup_11
> 10024 -rw-r--r-- 1 hashumi users 10245085 2010-10-10 04:40
> super-sp.vectorup_20
> 9988 -rw-r--r-- 1 hashumi users 10207869 2010-10-10 04:40
> super-sp.vectorup_18
> 10040 -rw-r--r-- 1 hashumi users 10261005 2010-10-10 04:40
> super-sp.vectorup_17
> 10056 -rw-r--r-- 1 hashumi users 10276925 2010-10-10 04:40
> super-sp.vectorup_21
> 9984 -rw-r--r-- 1 hashumi users 10203905 2010-10-10 04:40
> super-sp.vectorup_19
> 10000 -rw-r--r-- 1 hashumi users 10219761 2010-10-10 04:40
> super-sp.vectorup_22
> 10036 -rw-r--r-- 1 hashumi users 10257025 2010-10-10 04:40
> super-sp.vectorup_23
> 10024 -rw-r--r-- 1 hashumi users 10245085 2010-10-10 04:40
> super-sp.vectorup_24
> 51168 -rw-r--r-- 1 hashumi users 52338337 2010-10-10 04:51
> super-sp.vectordn_2
> 50700 -rw-r--r-- 1 hashumi users 51856189 2010-10-10 04:51
> super-sp.vectordn_3
> 51548 -rw-r--r-- 1 hashumi users 52725825 2010-10-10 04:51
> super-sp.vectordn_1
> 50944 -rw-r--r-- 1 hashumi users 52105309 2010-10-10 04:51
> super-sp.vectordn_7
> 50380 -rw-r--r-- 1 hashumi users 51530425 2010-10-10 04:51
> super-sp.vectordn_10
> 50468 -rw-r--r-- 1 hashumi users 51618481 2010-10-10 04:51
> super-sp.vectordn_4
> 50688 -rw-r--r-- 1 hashumi users 51844201 2010-10-10 04:51
> super-sp.vectordn_8
> 50388 -rw-r--r-- 1 hashumi users 51538417 2010-10-10 04:51
> super-sp.vectordn_13
> 50492 -rw-r--r-- 1 hashumi users 51643613 2010-10-10 04:51
> super-sp.vectordn_9
> 50136 -rw-r--r-- 1 hashumi users 51278405 2010-10-10 04:51
> super-sp.vectordn_14
> 50560 -rw-r--r-- 1 hashumi users 51713165 2010-10-10 04:51
> super-sp.vectordn_12
> 50428 -rw-r--r-- 1 hashumi users 51579165 2010-10-10 04:51
> super-sp.vectordn_11
> 50488 -rw-r--r-- 1 hashumi users 51639889 2010-10-10 04:51
> super-sp.vectordn_5
> 50048 -rw-r--r-- 1 hashumi users 51188773 2010-10-10 04:51
> super-sp.vectordn_16
> 50220 -rw-r--r-- 1 hashumi users 51365593 2010-10-10 04:51
> super-sp.vectordn_15
> 50304 -rw-r--r-- 1 hashumi users 51451533 2010-10-10 04:51
> super-sp.vectordn_6
> 10040 -rw-r--r-- 1 hashumi users 10261005 2010-10-10 04:52
> super-sp.vectordn_17
> 9988 -rw-r--r-- 1 hashumi users 10207869 2010-10-10 04:52
> super-sp.vectordn_18
> 9984 -rw-r--r-- 1 hashumi users 10203905 2010-10-10 04:52
> super-sp.vectordn_19
> 10024 -rw-r--r-- 1 hashumi users 10245085 2010-10-10 04:52
> super-sp.vectordn_20
> 10056 -rw-r--r-- 1 hashumi users 10276925 2010-10-10 04:52
> super-sp.vectordn_21
> 10000 -rw-r--r-- 1 hashumi users 10219761 2010-10-10 04:52
> super-sp.vectordn_22
> 10024 -rw-r--r-- 1 hashumi users 10245085 2010-10-10 04:52
> super-sp.vectordn_24
> 10036 -rw-r--r-- 1 hashumi users 10257025 2010-10-10 04:52
> super-sp.vectordn_23
> when i calculate DOS, click on x lapw2 -p -up -qtl, after this all up
> files change into *old files,* and after that i have these files
> hashumi at spin4:~/WIEN2k/Fe2O3-sp/super-sp
> <mailto:hashumi at spin4:~/WIEN2k/Fe2O3-sp/super-sp>> ls -alsrt *vec*
> 0 -rw-r--r-- 1 hashumi users 0 2010-10-02 19:39 super-sp.vec
> 888700 -rw-r--r-- 1 hashumi users 909133588 2010-10-10 03:30
> super-sp.vectorup
> 355392 -rw-r--r-- 1 hashumi users 363560875 2010-10-10 04:08
> super-sp.vectordn
> 50700 -rw-r--r-- 1 hashumi users 51856189 2010-10-10 04:38
> super-sp.vectorup_3.old
> 51168 -rw-r--r-- 1 hashumi users 52338337 2010-10-10 04:38
> super-sp.vectorup_2.old
> 50304 -rw-r--r-- 1 hashumi users 51451533 2010-10-10 04:38
> super-sp.vectorup_6.old
> 50468 -rw-r--r-- 1 hashumi users 51618481 2010-10-10 04:38
> super-sp.vectorup_4.old
> 51548 -rw-r--r-- 1 hashumi users 52725825 2010-10-10 04:38
> super-sp.vectorup_1.old
> 50136 -rw-r--r-- 1 hashumi users 51278405 2010-10-10 04:39
> super-sp.vectorup_14.old
> 50380 -rw-r--r-- 1 hashumi users 51530425 2010-10-10 04:39
> super-sp.vectorup_10.old
> 50560 -rw-r--r-- 1 hashumi users 51713165 2010-10-10 04:39
> super-sp.vectorup_12.old
> 50220 -rw-r--r-- 1 hashumi users 51365593 2010-10-10 04:39
> super-sp.vectorup_15.old
> 50488 -rw-r--r-- 1 hashumi users 51639889 2010-10-10 04:39
> super-sp.vectorup_5.old
> 50048 -rw-r--r-- 1 hashumi users 51188773 2010-10-10 04:39
> super-sp.vectorup_16.old
> 50492 -rw-r--r-- 1 hashumi users 51643613 2010-10-10 04:39
> super-sp.vectorup_9.old
> 50944 -rw-r--r-- 1 hashumi users 52105309 2010-10-10 04:39
> super-sp.vectorup_7.old
> 50688 -rw-r--r-- 1 hashumi users 51844201 2010-10-10 04:39
> super-sp.vectorup_8.old
> 50388 -rw-r--r-- 1 hashumi users 51538417 2010-10-10 04:39
> super-sp.vectorup_13.old
> 50428 -rw-r--r-- 1 hashumi users 51579165 2010-10-10 04:39
> super-sp.vectorup_11.old
> 10024 -rw-r--r-- 1 hashumi users 10245085 2010-10-10 04:40
> super-sp.vectorup_20.old
> 9988 -rw-r--r-- 1 hashumi users 10207869 2010-10-10 04:40
> super-sp.vectorup_18.old
> 10040 -rw-r--r-- 1 hashumi users 10261005 2010-10-10 04:40
> super-sp.vectorup_17.old
> 10056 -rw-r--r-- 1 hashumi users 10276925 2010-10-10 04:40
> super-sp.vectorup_21.old
> 9984 -rw-r--r-- 1 hashumi users 10203905 2010-10-10 04:40
> super-sp.vectorup_19.old
> 10000 -rw-r--r-- 1 hashumi users 10219761 2010-10-10 04:40
> super-sp.vectorup_22.old
> 10036 -rw-r--r-- 1 hashumi users 10257025 2010-10-10 04:40
> super-sp.vectorup_23.old
> 10024 -rw-r--r-- 1 hashumi users 10245085 2010-10-10 04:40
> super-sp.vectorup_24.old
> 51168 -rw-r--r-- 1 hashumi users 52338337 2010-10-10 04:51
> super-sp.vectordn_2
> 50700 -rw-r--r-- 1 hashumi users 51856189 2010-10-10 04:51
> super-sp.vectordn_3
> 51548 -rw-r--r-- 1 hashumi users 52725825 2010-10-10 04:51
> super-sp.vectordn_1
> 50944 -rw-r--r-- 1 hashumi users 52105309 2010-10-10 04:51
> super-sp.vectordn_7
> 50380 -rw-r--r-- 1 hashumi users 51530425 2010-10-10 04:51
> super-sp.vectordn_10
> 50468 -rw-r--r-- 1 hashumi users 51618481 2010-10-10 04:51
> super-sp.vectordn_4
> 50688 -rw-r--r-- 1 hashumi users 51844201 2010-10-10 04:51
> super-sp.vectordn_8
> 50388 -rw-r--r-- 1 hashumi users 51538417 2010-10-10 04:51
> super-sp.vectordn_13
> 50492 -rw-r--r-- 1 hashumi users 51643613 2010-10-10 04:51
> super-sp.vectordn_9
> 50136 -rw-r--r-- 1 hashumi users 51278405 2010-10-10 04:51
> super-sp.vectordn_14
> 50560 -rw-r--r-- 1 hashumi users 51713165 2010-10-10 04:51
> super-sp.vectordn_12
> 50428 -rw-r--r-- 1 hashumi users 51579165 2010-10-10 04:51
> super-sp.vectordn_11
> 50488 -rw-r--r-- 1 hashumi users 51639889 2010-10-10 04:51
> super-sp.vectordn_5
> 50048 -rw-r--r-- 1 hashumi users 51188773 2010-10-10 04:51
> super-sp.vectordn_16
> 50220 -rw-r--r-- 1 hashumi users 51365593 2010-10-10 04:51
> super-sp.vectordn_15
> 50304 -rw-r--r-- 1 hashumi users 51451533 2010-10-10 04:51
> super-sp.vectordn_6
> 10040 -rw-r--r-- 1 hashumi users 10261005 2010-10-10 04:52
> super-sp.vectordn_17
> 9988 -rw-r--r-- 1 hashumi users 10207869 2010-10-10 04:52
> super-sp.vectordn_18
> 9984 -rw-r--r-- 1 hashumi users 10203905 2010-10-10 04:52
> super-sp.vectordn_19
> 10024 -rw-r--r-- 1 hashumi users 10245085 2010-10-10 04:52
> super-sp.vectordn_20
> 10056 -rw-r--r-- 1 hashumi users 10276925 2010-10-10 04:52
> super-sp.vectordn_21
> 10000 -rw-r--r-- 1 hashumi users 10219761 2010-10-10 04:52
> super-sp.vectordn_22
> 10024 -rw-r--r-- 1 hashumi users 10245085 2010-10-10 04:52
> super-sp.vectordn_24
> 10036 -rw-r--r-- 1 hashumi users 10257025 2010-10-10 04:52
> super-sp.vectordn_23
> 0 -rw-r--r-- 1 hashumi users 0 2010-10-10 06:13 super-sp.vectorsoup
> Please all give your kind concentration and kindly tell me how can i
> solve this matter. i will be very grateful to you.
> Thanks and 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
> <mailto:pblaha at theochem.tuwien.ac.at>>
>  > *To:* A Mailing list for WIEN2k users
> <wien at zeus.theochem.tuwien.ac.at <mailto: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
>  > >
>  > >
>  > >
>  > >
>  > > _______________________________________________
>  > > Wien mailing list
>  > > Wien at zeus.theochem.tuwien.ac.at
> <mailto:Wien at zeus.theochem.tuwien.ac.at>
> <mailto:Wien at zeus.theochem.tuwien.ac.at
> <mailto:Wien at zeus.theochem.tuwien.ac.at>>
>  > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>  >
>  > --
>  > Peter Blaha
>  > Inst.Materials Chemistry
>  > TU Vienna
>  > Getreidemarkt 9
>  > A-1060 Vienna
>  > Austria
>  > +43-1-5880115671
>  > _______________________________________________
>  > Wien mailing list
>  > Wien at zeus.theochem.tuwien.ac.at
> <mailto:Wien at zeus.theochem.tuwien.ac.at>
> <mailto:Wien at zeus.theochem.tuwien.ac.at
> <mailto:Wien at zeus.theochem.tuwien.ac.at>>
>  > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>  >
>  >
>  >
>  >
>  > _______________________________________________
>  > Wien mailing list
>  > Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
>  > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
> 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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