[Wien] plz help
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Feb 17 09:20:49 CET 2012
I can't remember if there was a problem with vec2old and -local in this
version.
In any case, if you are not using a local $SCRATCH directory, comment
the line with vec2old in lapw2para (thise line should just
collect the vector_* files from different local scratch-directories on
the differenc computers)
(and make sure you have vectorup_* files and not .old files) before
rerunning
x lapw2 -up -p -qtl
Am 17.02.2012 02:37, schrieb arqum hashmi:
> 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
> <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:* 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>
> > <mailto: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>
> <mailto: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>>
> > <mailto: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>>
> > <mailto: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>
> <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
>
>
>
>
> _______________________________________________
> Wien mailing list
> 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
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