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 > > > > > _______________________________________________ > 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 _______________________________________________ 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... 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