Dear Tone, Thanks for your suggestion. However, it still give me the same error I have bin in PWgui-5.0.2 : vampire at vampire-HP-ProBook-4530s:~/tools/PWgui-5.0.2$ ls -a .????????? COPYING??? INSTALL??? pwgui_reformat????? sample.pw.err? VERSION ..???????? COPYRIGHT? lib??????? pwgui_reformat.tcl? sample.pw.in AUTHORS??? doc??????? modules??? pwgui.settings????? src bin??????? examples?? NEWS?????? pwgui.tcl?????????? tests BUGS?????? images???? pwgui????? README????????????? THANKS ChangeLog? init.tcl?? pwgui.bat? README.developer??? TODO vampire at vampire-HP-ProBook-4530s:~/tools/PWgui-5.0.2$ cd bin vampire at vampire-HP-ProBook-4530s:~/tools/PWgui-5.0.2/bin$ ls -a .? .. vampire at vampire-HP-ProBook-4530s:~/tools/PWgui-5.0.2/bin$
Still the error is the same : ./pwgui: 74: ./pwgui: /home/vampire/tools/PWgui-5.0.2/bin/itkwish: not found vampire at vampire-HP-ProBook-4530s:~/tools/PWgui-5.0.2$ I searched for ITK3 and found there are itk3 in my system.: /usr/lib/libitk3.3.so.1 /usr/share/doc/itk3 /usr/share/doc/itk3/INCOMPATIBLE.gz /usr/share/doc/itk3/README.Debian /usr/share/doc/itk3/README.gz /usr/share/doc/itk3/TODO /usr/share/doc/itk3/changelog.Debian.gz /usr/share/doc/itk3/copyright /usr/share/lintian/overrides/itk3 /usr/share/tcltk/itk3.3 /usr/share/tcltk/itk3.3/Archetype.itk /usr/share/tcltk/itk3.3/Toplevel.itk /usr/share/tcltk/itk3.3/Widget.itk /usr/share/tcltk/itk3.3/itk.tcl /usr/share/tcltk/itk3.3/pkgIndex.tcl /usr/share/tcltk/itk3.3/tclIndex /var/cache/apt/archives/itk3_3.3-3_i386.deb /var/lib/dpkg/info/itk3.list /var/lib/dpkg/info/itk3.md5sums /var/lib/dpkg/info/itk3.postinst /var/lib/dpkg/info/itk3.postrm /var/lib/dpkg/info/itk3.shlibs However, the software search this in PWgui-5.0.2/bin directory which is of course empty from itk3. So what should I do? I am so sorry to trouble all of you with this installation problems. On Tuesday, October 15, 2013 6:04 PM, "pw_forum-request at pwscf.org" <pw_forum-request at pwscf.org> wrote: Send Pw_forum mailing list submissions to ??? pw_forum at pwscf.org To subscribe or unsubscribe via the World Wide Web, visit ??? http://pwscf.org/mailman/listinfo/pw_forum or, via email, send a message with subject or body 'help' to ??? pw_forum-request at pwscf.org You can reach the person managing the list at ??? pw_forum-owner at pwscf.org When replying, please edit your Subject line so it is more specific than "Re: Contents of Pw_forum digest..." Today's Topics: ? 1. Namelist error (Yusuf Zuntu) ? 2. Re: Namelist error (Julen Larrucea) ? 3. Re: Namelist error (Giovanni Cantele) ? 4. Re: Namelist error (Yusuf Zuntu) ? 5. Re: Namelist error (Yusuf Zuntu) ? 6. (no subject) (Anik Shrivastava) ? 7. Error in routine read_namelists (17): reading namelist??? system ? ? ? (Chukwuemeka Okoye) ? 8. Re: (no subject) (Layla Martin-Samos) ? 9. Re: Error in routine read_namelists (17): reading namelist ? ? ? system (stefano de gironcoli) ? 10. Re: Error in routine read_namelists (17): reading namelist ? ? ? system (Paolo Giannozzi) ? 11. Re: Error in routine read_namelists (17): reading??? namelist ? ? ? system (Bertrand SITAMTZE) ? 12. uniaxial strain on monolayer of transition metal di ? ? ? chalcogenides (Sohail Ahmad) ? 13. Error in ROUTINE BROYDEN (1) (Elio Physics) ? 14. Mn psuedopotential (lata pandit) ? 15. Re: Mn psuedopotential (Emine Kucukbenli) ? 16. PWgui-5.0.2 error (Jeffrey De Lile) ? 17. Re: PWgui-5.0.2 error (Tone Kokalj) ---------------------------------------------------------------------- Message: 1 Date: Mon, 14 Oct 2013 03:02:31 -0700 (PDT) From: Yusuf Zuntu <[email protected]> Subject: [Pw_forum] Namelist error To: "pw_forum at pwscf.org" <pw_forum at pwscf.org> Message-ID: ??? <1381744951.90783.YahooMailNeo at web140705.mail.bf1.yahoo.com> Content-Type: text/plain; charset="us-ascii" Dear All, Please help me reconcile this persistent error. I am trying to run relax calculation of Armchir BN nanoribbons. This error informations keeps showing. Parallel version (MPI), running on? ? 1 processors Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) =? 40000 Max angular momentum in pseudopotentials (lmaxx) =? 3 Waiting for input... Reading input from standard input %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine? read_namelists (5010): reading namelist system %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Below are my input parameters &CONTROL calculation = 'relax' , title? ? ? = 'abnnh44' restart_mode = 'from_scratch' , prefix = 'abnnh44rlx' outdir = '/home/...' , pseudo_dir = '/home/..... , tstress = .true. , tprnfor = .true. , / &SYSTEM ibrav = 8, celldm(1) = 36.6767, celldm(2) = 0.64424, celldm(3) = 1.27131, nat = 44, ntyp = 3, ecutwfc = 30 , ecutrho = 160 , tot_charge = 0.0, ccupations = 'smearing' , degauss = 0.02 , smearing = 'marzari-vanderbilt' , / &ELECTRONS conv_thr = 1.D-6 , mixing_beta = 0.3D0 , / &IONS ion_dynamics = 'bfgs' , pot_extrapolation = 'second_order' , wfc_extrapolation = 'second_order' , / ATOMIC_SPECIES B 10.811 B.pbe-n-van_ak.UPF N 14.0067 N.pbe-van_ak.UPF H 1.00794 H.pbe-van_ak.UPF ATOMIC_POSITIONS (angstrom) H 5.075 2.0 6.7473 H 7.975 2.0 6.7473 H 9.425 2.0 6.7473 H 12.275 2.0 6.7473 B 5.8 2.0 7.53 N 7.25 2.0 7.53 B 10.15 2.0 7.53 N 11.6 2.0 7.53 N 5.075 2.0 8.785 B 7.975 2.0 8.785 N 9.425 2.0 8.785 B 12.275 2.0 8.785 B 5.8 2.0 10.04 N 7.25 2.0 10.04 B 10.15 2.0 10.04 N 11.6 2.0 10.04 N 5.075 2.0 11.295 B 7.975 2.0 11.295 N 9.425 2.0 11.295 B 12.275 2.0 11.295 B 5.8 2.0 12.55 N 7.25 2.0 12.55 B 10.15 2.0 12.55 N 11.6 2.0 12.55 N 5.075 2.0 13.805 B 7.975 2.0 13.805 N 9.425 2.0 13.805 B 12.275 2.0 13.805 B 5.8 2.0 15.06 N 7.25 2.0 15.06 B 10.15 2.0 15.06 N 11.6 2.0 15.06 N 5.075 2.0 16.315 B 7.975 2.0 16.315 N 9.425 2.0 16.315 B 12.275 2.0 16.315 B 5.8 2.0 17.57 N 7.25 2.0 17.57 B 10.15 2.0 17.57 N 11.6 2.0 17.57 H 5.075 2.0 18.3973 H 7.975 2.0 18.3973 H 9.425 2.0 18.3973 H 12.275 2.0 18.3973 K_POINTS automatic 4 1 1? 0 0 0 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131014/fd46fdb0/attachment-0001.html ------------------------------ Message: 2 Date: Mon, 14 Oct 2013 12:38:51 +0200 From: Julen Larrucea <[email protected]> Subject: Re: [Pw_forum] Namelist error To: Yusuf Zuntu <yzunt at yahoo.com>, PWSCF Forum <pw_forum at pwscf.org> Message-ID: ??? <CA+yC+7zTLXyf04pZE3AiEBwseWco1GuGcBBx175tvwKYNYi-Eg at mail.gmail.com> Content-Type: text/plain; charset="iso-8859-1" Dear Yusuf, apparently, you missed this newline ? ? B 12.275 2.0 11.295 ? ? B 5.8 2.0 12.55 ? ? N? ? ? ? ? ? ? ? ? <======== 7.25 2.0 12.55 ? ? B 10.15 2.0 12.55 ? ? N 11.6 2.0 12.55 change it to: ? ? N 7.25 2.0 12.55 ? Best regards On Mon, Oct 14, 2013 at 12:02 PM, Yusuf Zuntu <yzunt at yahoo.com> wrote: > Dear All, > Please help me reconcile this persistent error. I am trying to run relax > calculation of > Armchir BN nanoribbons. This error informations keeps showing. > >? Parallel version (MPI), running on? ? 1 processors > >? ? ? Current dimensions of program PWSCF are: >? ? ? Max number of different atomic species (ntypx) = 10 >? ? ? Max number of k-points (npk) =? 40000 >? ? ? Max angular momentum in pseudopotentials (lmaxx) =? 3 >? ? ? Waiting for input... >? ? ? Reading input from standard input > >? >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >? ? ? Error in routine? read_namelists (5010): >? ? ? reading namelist system >? >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > >? ? ? stopping >? ... > > Below are my input parameters > > > &CONTROL >? ? ? ? ? ? ? ? ? calculation = 'relax' , >? ? ? ? ? ? ? ? ? title? ? ? = 'abnnh44' >? ? ? ? ? ? ? ? restart_mode = 'from_scratch' , >? ? ? ? ? ? ? ? ? ? ? prefix = 'abnnh44rlx' >? ? ? ? ? ? ? ? ? ? ? outdir = '/home/...' , >? ? ? ? ? ? ? ? ? pseudo_dir = '/home/..... , >? ? ? ? ? ? ? ? ? ? ? tstress = .true. , >? ? ? ? ? ? ? ? ? ? ? tprnfor = .true. , >? / >? &SYSTEM >? ? ? ? ? ? ? ? ? ? ? ? ibrav = 8, >? ? ? ? ? ? ? ? ? ? ? celldm(1) = 36.6767, >? ? ? ? ? ? ? ? ? ? celldm(2) = 0.64424, >? ? ? ? ? ? ? ? ? ? celldm(3) = 1.27131, >? ? ? ? ? ? ? ? ? ? ? ? nat = 44, >? ? ? ? ? ? ? ? ? ? ? ? ntyp = 3, >? ? ? ? ? ? ? ? ? ? ? ecutwfc = 30 , >? ? ? ? ? ? ? ? ? ? ? ecutrho = 160 , >? ? ? ? ? ? ? ? ? tot_charge = 0.0, >? ? ? ? ? ? ? ? ? ? ccupations = 'smearing' , >? ? ? ? ? ? ? ? ? ? ? degauss = 0.02 , >? ? ? ? ? ? ? ? ? ? smearing = 'marzari-vanderbilt' >? , >? / >? &ELECTRONS >? ? ? ? ? ? ? ? ? ? conv_thr = 1.D-6 , >? ? ? ? ? ? ? ? ? mixing_beta = 0.3D0 , > / >? &IONS >? ? ? ? ? ? ? ? ion_dynamics = 'bfgs' , >? ? ? ? ? ? pot_extrapolation = 'second_order' , >? ? ? ? ? ? wfc_extrapolation = 'second_order' , >? / > ATOMIC_SPECIES >? ? B 10.811 B.pbe-n-van_ak.UPF >? ? N 14.0067 N.pbe-van_ak.UPF >? ? H 1.00794 H.pbe-van_ak.UPF > ATOMIC_POSITIONS (angstrom) >? ? H 5.075 2.0 6.7473 >? ? H 7.975 2.0 6.7473 >? ? H 9.425 2.0 6.7473 >? ? H 12.275 2.0 6.7473 >? ? B 5.8 2.0 7.53 >? ? N 7.25 2.0 7.53 >? ? B 10.15 2.0 7.53 >? ? N 11.6 2.0 7.53 >? ? N 5.075 2.0 8.785 >? ? B 7.975 2.0 8.785 >? ? N 9.425 2.0 8.785 >? ? B 12.275 2.0 8.785 >? ? B 5.8 2.0 10.04 >? ? N 7.25 2.0 10.04 >? ? B 10.15 2.0 10.04 >? ? N 11.6 2.0 10.04 >? ? N 5.075 2.0 11.295 >? ? B 7.975 2.0 11.295 >? ? N 9.425 2.0 11.295 >? ? B 12.275 2.0 11.295 >? ? B 5.8 2.0 12.55 >? ? N >? 7.25 2.0 12.55 >? ? B 10.15 2.0 12.55 >? ? N 11.6 2.0 12.55 >? ? N 5.075 2.0 13.805 >? ? B 7.975 2.0 13.805 >? ? N 9.425 2.0 13.805 >? ? B 12.275 2.0 13.805 >? ? B 5.8 2.0 15.06 >? ? N 7.25 2.0 15.06 >? ? B 10.15 2.0 15.06 >? ? N 11.6 2.0 15.06 >? ? N 5.075 2.0 16.315 >? ? B 7.975 2.0 16.315 >? ? N 9.425 2.0 16.315 >? ? B 12.275 2.0 16.315 >? ? B 5.8 2.0 17.57 >? ? N 7.25 2.0 17.57 >? ? B 10.15 2.0 17.57 >? ? N 11.6 2.0 17.57 >? ? H 5.075 2.0 18.3973 >? ? H 7.975 2.0 18.3973 >? ? H 9.425 2.0 18.3973 >? ? H 12.275 2.0 18.3973 > K_POINTS automatic >? 4 1 1? 0 0 0 > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- -- Dr. Julen Larrucea Postdoctoral researcher,BCCMS, HMI Group, University of Bremen Phone: +49 421 218 64582 Fax: +49 421 218 64599 http://www.larrucea.eu -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131014/4d67bd0c/attachment-0001.html ------------------------------ Message: 3 Date: Mon, 14 Oct 2013 12:41:53 +0200 From: Giovanni Cantele <[email protected]> Subject: Re: [Pw_forum] Namelist error To: PWSCF Forum <pw_forum at pwscf.org> Message-ID: <877DA23D-0073-46DE-AF7B-7613BD370242 at spin.cnr.it> Content-Type: text/plain; charset="us-ascii" On Oct 14, 2013, at 12:02 PM, Yusuf Zuntu <yzunt at yahoo.com> wrote: > Dear All, > Please help me reconcile this persistent error. I am trying to run relax > calculation of > Armchir BN nanoribbons. This error informations keeps showing. > >? Parallel version (MPI), running on? ? 1 processors > >? ? ? Current dimensions of program PWSCF are: >? ? ? Max number of different atomic species (ntypx) = 10 >? ? ? Max number of k-points (npk) =? 40000 >? ? ? Max angular momentum in pseudopotentials (lmaxx) =? 3 >? ? ? Waiting for input... >? ? ? Reading input from standard input > >? >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >? ? ? Error in routine? read_namelists (5010): >? ? ? reading namelist system >? >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > >? ? ? stopping >? ... > > Below are my input parameters > > > &CONTROL >? ? ? ? ? ? ? ? ? calculation = 'relax' , >? ? ? ? ? ? ? ? ? title? ? ? = 'abnnh44' >? ? ? ? ? ? ? ? restart_mode = 'from_scratch' , >? ? ? ? ? ? ? ? ? ? ? prefix = 'abnnh44rlx' >? ? ? ? ? ? ? ? ? ? ? outdir = '/home/...' , >? ? ? ? ? ? ? ? ? pseudo_dir = '/home/..... , >? ? ? ? ? ? ? ? ? ? ? tstress = .true. , >? ? ? ? ? ? ? ? ? ? ? tprnfor = .true. , >? / >? &SYSTEM >? ? ? ? ? ? ? ? ? ? ? ? ibrav = 8, >? ? ? ? ? ? ? ? ? ? ? celldm(1) = 36.6767, >? ? ? ? ? ? ? ? ? ? celldm(2) = 0.64424,? >? ? ? ? ? ? ? ? ? ? celldm(3) = 1.27131, >? ? ? ? ? ? ? ? ? ? ? ? nat = 44, >? ? ? ? ? ? ? ? ? ? ? ? ntyp = 3, >? ? ? ? ? ? ? ? ? ? ? ecutwfc = 30 , >? ? ? ? ? ? ? ? ? ? ? ecutrho = 160 , >? ? ? ? ? ? ? ? ? tot_charge = 0.0, >? ? ? ? ? ? ? ? ? ? ccupations = 'smearing' , >? ? ? ? ? ? ? ? ? ? ? degauss = 0.02 , >? ? ? ? ? ? ? ? ? ? smearing = 'marzari-vanderbilt' >? , >? / >? &ELECTRONS >? ? ? ? ? ? ? ? ? ? conv_thr = 1.D-6 , >? ? ? ? ? ? ? ? ? mixing_beta = 0.3D0 , > / >? &IONS >? ? ? ? ? ? ? ? ion_dynamics = 'bfgs' , >? ? ? ? ? ? pot_extrapolation = 'second_order' , >? ? ? ? ? ? wfc_extrapolation = 'second_order' , >? / > ATOMIC_SPECIES >? ? B 10.811 B.pbe-n-van_ak.UPF >? ? N 14.0067 N.pbe-van_ak.UPF >? ? H 1.00794 H.pbe-van_ak.UPF > ATOMIC_POSITIONS (angstrom) >? ? H 5.075 2.0 6.7473 >? ? H 7.975 2.0 6.7473 >? ? H 9.425 2.0 6.7473 >? ? H 12.275 2.0 6.7473 >? ? B 5.8 2.0 7.53 >? ? N 7.25 2.0 7.53 >? ? B 10.15 2.0 7.53 >? ? N 11.6 2.0 7.53 >? ? N 5.075 2.0 8.785 >? ? B 7.975 2.0 8.785 >? ? N 9.425 2.0 8.785 >? ? B 12.275 2.0 8.785 >? ? B 5.8 2.0 10.04 >? ? N 7.25 2.0 10.04 >? ? B 10.15 2.0 10.04 >? ? N 11.6 2.0 10.04 >? ? N 5.075 2.0 11.295 >? ? B 7.975 2.0 11.295 >? ? N 9.425 2.0 11.295 >? ? B 12.275 2.0 11.295 >? ? B 5.8 2.0 12.55 >? ? N >? 7.25 2.0 12.55 >? ? B 10.15 2.0 12.55 >? ? N 11.6 2.0 12.55 >? ? N 5.075 2.0 13.805 >? ? B 7.975 2.0 13.805 >? ? N 9.425 2.0 13.805 >? ? B 12.275 2.0 13.805 >? ? B 5.8 2.0 15.06 >? ? N 7.25 2.0 15.06 >? ? B 10.15 2.0 15.06 >? ? N 11.6 2.0 15.06 >? ? N 5.075 2.0 16.315 >? ? B 7.975 2.0 16.315 >? ? N 9.425 2.0 16.315 >? ? B 12.275 2.0 16.315 >? ? B 5.8 2.0 17.57 >? ? N 7.25 2.0 17.57 >? ? B 10.15 2.0 17.57 >? ? N 11.6 2.0 17.57 >? ? H 5.075 2.0 18.3973 >? ? H 7.975 2.0 18.3973 >? ? H 9.425 2.0 18.3973 >? ? H 12.275 2.0 18.3973? > K_POINTS automatic >? 4 1 1? 0 0 0 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum Such an error means that there is some misspelling in the variable names of your input files. If you correctly reported the input file, you can notice that the name list "SYSTEM", as pointed out in the output file, contains a wrong variable ("ccupations" instead of "occupations"). Giovanni -- **** PLEASE NOTICE THE NEW E-MAIL ADDRESS: giovanni.cantele at spin.cnr.it Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Scienze Fisiche Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele ? ? ? ? ? ? ? ? ? ? http://www.nanomat.unina.it -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131014/a91f6485/attachment-0001.html ------------------------------ Message: 4 Date: Mon, 14 Oct 2013 04:04:09 -0700 (PDT) From: Yusuf Zuntu <[email protected]> Subject: Re: [Pw_forum] Namelist error To: PWSCF Forum <pw_forum at pwscf.org> Message-ID: ??? <1381748649.26810.YahooMailNeo at web140701.mail.bf1.yahoo.com> Content-Type: text/plain; charset="iso-8859-1" Dear Giovanni Thank you very much for wonderful observation. On Monday, October 14, 2013 6:43 PM, Giovanni Cantele <giovanni.cantele at spin.cnr.it> wrote: On Oct 14, 2013, at 12:02 PM, Yusuf Zuntu <yzunt at yahoo.com> wrote: Dear All, >Please help me reconcile this persistent error. I am trying to run relax >calculation of >Armchir BN nanoribbons. This error informations keeps showing. > >Parallel version (MPI), running on? ? 1 processors > >Current dimensions of program PWSCF are: >Max number of different atomic species (ntypx) = 10 >Max number of k-points (npk) =? 40000 >Max angular momentum in pseudopotentials (lmaxx) =? 3 >Waiting for input... >Reading input from standard input > >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >Error in routine? read_namelists (5010): >reading namelist system >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > >stopping ... > >Below are my input parameters > > >&CONTROL >calculation = 'relax' , >title? ? ? = 'abnnh44' >restart_mode = 'from_scratch' , >prefix = 'abnnh44rlx' >outdir = '/home/...' , >pseudo_dir = '/home/..... , >tstress = .true. , >tprnfor = .true. , >/ >&SYSTEM >ibrav = 8, >celldm(1) = 36.6767, >celldm(2) = 0.64424, >celldm(3) = 1.27131, >nat = 44, >ntyp = 3, >ecutwfc = 30 , >ecutrho = 160 , >tot_charge = 0.0, >ccupations = 'smearing' , >degauss = 0.02 , >smearing = 'marzari-vanderbilt' , >/ >&ELECTRONS >conv_thr = 1.D-6 , >mixing_beta = 0.3D0 , >/ >&IONS >ion_dynamics = 'bfgs' , >pot_extrapolation = 'second_order' , >wfc_extrapolation = 'second_order' , >/ >ATOMIC_SPECIES >B 10.811 B.pbe-n-van_ak.UPF >N 14.0067 N.pbe-van_ak.UPF >H 1.00794 H.pbe-van_ak.UPF >ATOMIC_POSITIONS (angstrom) >H 5.075 2.0 6.7473 >H 7.975 2.0 6.7473 >H 9.425 2.0 6.7473 >H 12.275 2.0 6.7473 >B 5.8 2.0 7.53 >N 7.25 2.0 7.53 >B 10.15 2.0 7.53 >N 11.6 2.0 7.53 >N 5.075 2.0 8.785 >B 7.975 2.0 8.785 >N 9.425 2.0 8.785 >B 12.275 2.0 8.785 >B 5.8 2.0 10.04 >N 7.25 2.0 10.04 >B 10.15 2.0 10.04 >N 11.6 2.0 10.04 >N 5.075 2.0 11.295 >B 7.975 2.0 11.295 >N 9.425 2.0 11.295 >B 12.275 2.0 11.295 >B 5.8 2.0 12.55 >N 7.25 2.0 12.55 >B 10.15 2.0 12.55 >N 11.6 2.0 12.55 >N 5.075 2.0 13.805 >B 7.975 2.0 13.805 >N 9.425 2.0 13.805 >B 12.275 2.0 13.805 >B 5.8 2.0 15.06 >N 7.25 2.0 15.06 >B 10.15 2.0 15.06 >N 11.6 2.0 15.06 >N 5.075 2.0 16.315 >B 7.975 2.0 16.315 >N 9.425 2.0 16.315 >B 12.275 2.0 16.315 >B 5.8 2.0 17.57 >N 7.25 2.0 17.57 >B 10.15 2.0 17.57 >N 11.6 2.0 17.57 >H 5.075 2.0 18.3973 >H 7.975 2.0 18.3973 >H 9.425 2.0 18.3973 >H 12.275 2.0 18.3973 >K_POINTS automatic >4 1 1? 0 0 0 > > >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://pwscf.org/mailman/listinfo/pw_forum Such an error means that there is some misspelling in the variable names of your input files. If you correctly reported the input file, you can notice that the name list "SYSTEM", as pointed out in the output file, contains a wrong variable ("ccupations" instead of "occupations"). Giovanni -- **** PLEASE NOTICE THE NEW E-MAIL ADDRESS: giovanni.cantele at spin.cnr.it Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Scienze Fisiche Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele ?? ? ? ? ? ? ? ? ? ? http://www.nanomat.unina.it _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131014/58c5ccf1/attachment-0001.html ------------------------------ Message: 5 Date: Mon, 14 Oct 2013 04:06:00 -0700 (PDT) From: Yusuf Zuntu <[email protected]> Subject: Re: [Pw_forum] Namelist error To: PWSCF Forum <pw_forum at pwscf.org> Message-ID: ??? <1381748760.48055.YahooMailNeo at web140706.mail.bf1.yahoo.com> Content-Type: text/plain; charset="iso-8859-1" Dear Larrucea Thank you very much for your response. On , Yusuf Zuntu <yzunt at yahoo.com> wrote: Dear Giovanni Thank you very much for wonderful observation. On Monday, October 14, 2013 6:43 PM, Giovanni Cantele <giovanni.cantele at spin.cnr.it> wrote: On Oct 14, 2013, at 12:02 PM, Yusuf Zuntu <yzunt at yahoo.com> wrote: Dear All, >Please help me reconcile this persistent error. I am trying to run relax >calculation of >Armchir BN nanoribbons. This error informations keeps showing. > >Parallel version (MPI), running on? ? 1 processors > >Current dimensions of program PWSCF are: >Max number of different atomic species (ntypx) = 10 >Max number of k-points (npk) =? 40000 >Max angular momentum in pseudopotentials (lmaxx) =? 3 >Waiting for input... >Reading input from standard input > >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >Error in routine? read_namelists (5010): >reading namelist system >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > >stopping ... > >Below are my input parameters > > >&CONTROL >calculation = 'relax' , >title? ? ? = 'abnnh44' >restart_mode = 'from_scratch' , >prefix = 'abnnh44rlx' >outdir = '/home/...' , >pseudo_dir = '/home/..... , >tstress = .true. , >tprnfor = .true. , >/ >&SYSTEM >ibrav = 8, >celldm(1) = 36.6767, >celldm(2) = 0.64424, >celldm(3) = 1.27131, >nat = 44, >ntyp = 3, >ecutwfc = 30 , >ecutrho = 160 , >tot_charge = 0.0, >ccupations = 'smearing' , >degauss = 0.02 , >smearing = 'marzari-vanderbilt' , >/ >&ELECTRONS >conv_thr = 1.D-6 , >mixing_beta = 0.3D0 , >/ >&IONS >ion_dynamics = 'bfgs' , >pot_extrapolation = 'second_order' , >wfc_extrapolation = 'second_order' , >/ >ATOMIC_SPECIES >B 10.811 B.pbe-n-van_ak.UPF >N 14.0067 N.pbe-van_ak.UPF >H 1.00794 H.pbe-van_ak.UPF >ATOMIC_POSITIONS (angstrom) >H 5.075 2.0 6.7473 >H 7.975 2.0 6.7473 >H 9.425 2.0 6.7473 >H 12.275 2.0 6.7473 >B 5.8 2.0 7.53 >N 7.25 2.0 7.53 >B 10.15 2.0 7.53 >N 11.6 2.0 7.53 >N 5.075 2.0 8.785 >B 7.975 2.0 8.785 >N 9.425 2.0 8.785 >B 12.275 2.0 8.785 >B 5.8 2.0 10.04 >N 7.25 2.0 10.04 >B 10.15 2.0 10.04 >N 11.6 2.0 10.04 >N 5.075 2.0 11.295 >B 7.975 2.0 11.295 >N 9.425 2.0 11.295 >B 12.275 2.0 11.295 >B 5.8 2.0 12.55 >N 7.25 2.0 12.55 >B 10.15 2.0 12.55 >N 11.6 2.0 12.55 >N 5.075 2.0 13.805 >B 7.975 2.0 13.805 >N 9.425 2.0 13.805 >B 12.275 2.0 13.805 >B 5.8 2.0 15.06 >N 7.25 2.0 15.06 >B 10.15 2.0 15.06 >N 11.6 2.0 15.06 >N 5.075 2.0 16.315 >B 7.975 2.0 16.315 >N 9.425 2.0 16.315 >B 12.275 2.0 16.315 >B 5.8 2.0 17.57 >N 7.25 2.0 17.57 >B 10.15 2.0 17.57 >N 11.6 2.0 17.57 >H 5.075 2.0 18.3973 >H 7.975 2.0 18.3973 >H 9.425 2.0 18.3973 >H 12.275 2.0 18.3973 >K_POINTS automatic >4 1 1? 0 0 0 > > >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://pwscf.org/mailman/listinfo/pw_forum Such an error means that there is some misspelling in the variable names of your input files. If you correctly reported the input file, you can notice that the name list "SYSTEM", as pointed out in the output file, contains a wrong variable ("ccupations" instead of "occupations"). Giovanni -- **** PLEASE NOTICE THE NEW E-MAIL ADDRESS: giovanni.cantele at spin.cnr.it Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Scienze Fisiche Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele ?? ? ? ? ? ? ? ? ? ? http://www.nanomat.unina.it _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131014/6b2adb6e/attachment-0001.html ------------------------------ Message: 6 Date: Mon, 14 Oct 2013 17:57:17 +0530 From: Anik Shrivastava <[email protected]> Subject: [Pw_forum] (no subject) To: pw_forum at pwscf.org Message-ID: ??? <CAH_pNQz-S+BQGpGM_6WxkWSOWhwqvZtwSHFzWzqWNTqvXEhQoQ at mail.gmail.com> Content-Type: text/plain; charset=ISO-8859-1 Dear all can any one tell how can i anneal and quench a binary or ternary system e.g. Fe80B20 or Fe71B10Si19, i am asking about bulk metallic glass to get structural change information. Anik shrivastava Senior Research Fellow Naval Materials Research Lab,DRDO Mumbai-400085 India ------------------------------ Message: 7 Date: Mon, 14 Oct 2013 06:08:26 -0700 (PDT) From: Chukwuemeka Okoye <[email protected]> Subject: [Pw_forum] Error in routine read_namelists (17): reading ??? namelist??? system To: "pw_forum at pwscf.org" <pw_forum at pwscf.org> Message-ID: ??? <1381756106.48327.YahooMailNeo at web122305.mail.ne1.yahoo.com> Content-Type: text/plain; charset="iso-8859-1" Dear Users, Please find below the input file that generated the above error. I need your suggestion(s) on the possible problem(s) Thanks &CONTROL ??? calculation='scf' ??? restart_mode='from_scratch', ??? !pseudo_dir='directory where pseudopotentials are stored/', ??? !outdir='directory where large files are written/' ??? tstress = .true. ??? tprnfor = .true. ??? pseudo_dir='/home/okoye/espresso-5.0.2/pseudo', ??? outdir='./tmp' ??? prefix='w', ?/ ?&SYSTEM??? ??? ibrav=3, ??? celldm(1)=5.9806, ??? nat=1, ??? ntyp=1, ??? occupations='smearing', ??? degauss=0.02, ??? smearing='mp', ??? ecutwfc = 8, ??? ecutrho = 10*ecutwfc ?/ ?&ELECTRONS ??? diagonalization = 'david', ??? mixing_mode = 'plain', ??? conv_thr =? 1.0d-8, ??? mixing_beta = 0.7, ?/ ATOMIC_SPECIES ?W 183.85 W.pbe-nsp-van.UPF ATOMIC_POSITIONS ?W 0.00 0.00 0.00 K_POINTS automatic ?12 12 12 1 1 1 Okoye ? ========= Chukwuemeka M I Okoye Department of Physics and Astronomy, University of Nigeria, Nsukka. Enugu State, NIGERIA. Phone: +234-7038766990 +234-8053310658 E-mail: okoyecmi at yahoo.com, cmi.okoye at unn.edu.ng -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131014/4417fead/attachment-0001.html ------------------------------ Message: 8 Date: Mon, 14 Oct 2013 15:23:17 +0200 From: Layla Martin-Samos <[email protected]> Subject: Re: [Pw_forum] (no subject) To: PWSCF Forum <pw_forum at pwscf.org> Message-ID: ??? <CAGCSmJR=E9BxNxYo9AiNhjhk1Pae9JpV7a42BUUo9e=5nf1-kQ at mail.gmail.com> Content-Type: text/plain; charset="utf-8" Hi Anik, firts you have to equilibrate a liquid at a temperature high enough (this depends on the fusion temp of your system, take 30% more). For this you can use pwscf, with calculation_kind = "md", and set the time step dt, the number of md steps nsteps, ion_dynamics (I usually use verlet), the thermostat ion_temperature (usually a use rescaling), set the temperature of equilibration tempw (for SiO2 I use 2000K) tolp (which is the tolerance for temperature variation, usually I set 100K for high temperature equilibration) . Then you can use the input variables of namelist IONS to anneal since 300K or 0K. Refer to pwscf input parameters ( http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html ) for more details. cheers Layla cheers Layla 2013/10/14 Anik Shrivastava <anikshrivastava05 at gmail.com> > Dear all > can any one tell how can i anneal and quench a binary or ternary > system e.g. Fe80B20 or Fe71B10Si19, i am asking about bulk metallic > glass to get structural change information. > > > Anik shrivastava > Senior Research Fellow > Naval Materials Research Lab,DRDO > Mumbai-400085 > India > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131014/45a3ece5/attachment-0001.html ------------------------------ Message: 9 Date: Mon, 14 Oct 2013 15:37:22 +0200 From: stefano de gironcoli <[email protected]> Subject: Re: [Pw_forum] Error in routine read_namelists (17): reading ??? namelist system To: pw_forum at pwscf.org Message-ID: <525BF392.6010803 at sissa.it> Content-Type: text/plain; charset="iso-8859-1" On 10/14/2013 03:08 PM, Chukwuemeka Okoye wrote: > >? &SYSTEM >? ? ecutrho = 10*ecutwfc >? / syntax not allowed. stefano -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131014/7f60fd47/attachment-0001.html ------------------------------ Message: 10 Date: Mon, 14 Oct 2013 15:45:47 +0200 From: Paolo Giannozzi <[email protected]> Subject: Re: [Pw_forum] Error in routine read_namelists (17): reading ??? namelist system To: Chukwuemeka Okoye <okoyecmi at yahoo.com>, PWSCF Forum ??? <pw_forum at pwscf.org> Message-ID: <1381758347.4871.8.camel at pania.fastwebnet.it> Content-Type: text/plain; charset="UTF-8" On Mon, 2013-10-14 at 06:08 -0700, Chukwuemeka Okoye wrote: >? ? ecutrho = 10*ecutwfc this syntax is not allowed in namelists P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ------------------------------ Message: 11 Date: Mon, 14 Oct 2013 15:13:26 +0100 (BST) From: Bertrand SITAMTZE <[email protected]> Subject: Re: [Pw_forum] Error in routine read_namelists (17): reading ??? namelist??? system To: Chukwuemeka Okoye <okoyecmi at yahoo.com>, PWSCF Forum ??? <pw_forum at pwscf.org> Message-ID: ??? <1381760006.22550.YahooMailNeo at web133203.mail.ir2.yahoo.com> Content-Type: text/plain; charset="iso-8859-1" Dear Okoye, I think your problem is with 'ecutrho = 10*ecutwfc' If you want 10*8, just write 'ecutrho =80'. By the way, check whether you need ecutrho > 4*ecutwfc or not! Best, ******CURRENT ADDRESS B. SITAMTZE YOUMBI IMMM, Universit? du Maine Le Mans, France T?l: +33 6 67 61 52 15 **************************************** ________________________________ De?: Chukwuemeka Okoye <okoyecmi at yahoo.com> ??: "pw_forum at pwscf.org" <pw_forum at pwscf.org> Envoy? le : Lundi 14 octobre 2013 15h08 Objet?: [Pw_forum] Error in routine read_namelists (17): reading namelist??? system Dear Users, Please find below the input file that generated the above error. I need your suggestion(s) on the possible problem(s) Thanks &CONTROL ??? calculation='scf' ??? restart_mode='from_scratch', ??? !pseudo_dir='directory where pseudopotentials are stored/', ??? !outdir='directory where large files are written/' ??? tstress = .true. ??? tprnfor = .true. ??? pseudo_dir='/home/okoye/espresso-5.0.2/pseudo', ??? outdir='./tmp' ??? prefix='w', ?/ ?&SYSTEM??? ??? ibrav=3, ??? celldm(1)=5.9806, ??? nat=1, ??? ntyp=1, ??? occupations='smearing', ??? degauss=0.02, ??? smearing='mp', ??? ecutwfc = 8, ??? ecutrho = 10*ecutwfc ?/ ?&ELECTRONS ??? diagonalization = 'david', ??? mixing_mode = 'plain', ??? conv_thr =? 1.0d-8, ??? mixing_beta = 0.7, ?/ ATOMIC_SPECIES ?W 183.85 W.pbe-nsp-van.UPF ATOMIC_POSITIONS ?W 0.00 0.00 0.00 K_POINTS automatic ?12 12 12 1 1 1 Okoye ? ========= Chukwuemeka M I Okoye Department of Physics and Astronomy, University of Nigeria, Nsukka. Enugu State, NIGERIA. Phone: +234-7038766990 +234-8053310658 E-mail: okoyecmi at yahoo.com, cmi.okoye at unn.edu.ng _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131014/48d5166c/attachment-0001.html ------------------------------ Message: 12 Date: Tue, 15 Oct 2013 00:26:06 +0800 (SGT) From: Sohail Ahmad <[email protected]> Subject: [Pw_forum] uniaxial strain on monolayer of transition metal ??? di??? chalcogenides To: "pw_forum at pwscf.org" <pw_forum at pwscf.org> Message-ID: ??? <1381767966.73132.YahooMailNeo at web190904.mail.sg3.yahoo.com> Content-Type: text/plain; charset="iso-8859-1" Dear QE users I? am interested in studying different aspects of transition metal dichalcogenides. For that a band gap and DOS have been performed on bulk and monoloayers. To optimize the structure i fixed the volume and varied lattice a and c one by one Now i wish to apply strain in one direction, what will i have to do to optimize the structure I mean if some one could help me the step how to relax the structure what are the possible changes in input parameter as compared to bulk or monolayer Thanks ?Sohail KKU -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131015/14d5a875/attachment-0001.html ------------------------------ Message: 13 Date: Tue, 15 Oct 2013 07:59:27 +0300 From: Elio Physics <[email protected]> Subject: [Pw_forum] Error in ROUTINE BROYDEN (1) To: "pw_forum at pwscf.org" <pw_forum at pwscf.org> Message-ID: <SNT149-W32E4D2CC43DAE791022A64EA1B0 at phx.gbl> Content-Type: text/plain; charset="iso-8859-1" Dear All, I am trying to do some electron phonon/ phonon calculations using QE ; Everything works pretty well and calculations proceed for a few phonons then the code stops with the following complaint: "stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%? ? Error in routine broyden (1):? ? factorization %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" This is happening to all three systems I am working in (phonon calculations) . Please anyone can help how to surmount this problem. Thanks ElioUniversity of RondonioBrazil ??? ??? ??? ? ??? ??? ? -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131015/1c1cebcc/attachment-0001.html ------------------------------ Message: 14 Date: Tue, 15 Oct 2013 14:07:19 +0800 (SGT) From: lata pandit <[email protected]> Subject: [Pw_forum] Mn psuedopotential To: PWSCF Forum <pw_forum at pwscf.org> Message-ID: ??? <1381817239.54121.YahooMailNeo at web193105.mail.sg3.yahoo.com> Content-Type: text/plain; charset="iso-8859-1" Dear users, I tried to generate the PAW pseudopotential for Mn. Here i am attaching both input and output file.?I am successfully generated Mn psuedopotential,?but when i used this psuedo to calculate the energy of bulk Mn in FCC structure, I found following error in the output file. Error in routine cdiaghg (16): S matrix not positive definite I don't understand why did it come. Kindly give any suggestion or comments. ???? This program is part of the open-source Quantum ESPRESSO suite ???? for quantum simulation of materials; please cite ???????? "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); ????????? URL http://www.quantum-espresso.org";, ???? in publications or presentations arising from this work. More details at ???? http://www.quantum-espresso.org/quote.php ???? Parallel version (MPI), running on??? 12 processors ???? R & G space division:? proc/nbgrp/npool/nimage =????? 12 ???? Current dimensions of program PWSCF are: ???? Max number of different atomic species (ntypx) = 10 ???? Max number of k-points (npk) =? 40000 ???? Max angular momentum in pseudopotentials (lmaxx) =? 3 ???? Waiting for input... ???? Reading input from standard input ?????????????? file Mn.pbe-paw_kj.UPF: wavefunction(s)? 4S renormalized ???? Subspace diagonalization in iterative solution of the eigenvalue problem: ???? a serial algorithm will be used ???? Parallelization info ???? -------------------- ???? sticks:?? dense? smooth???? PW???? G-vecs:??? dense?? smooth????? PW ???? Min????????? 18????? 18????? 6????????????????? 177????? 177????? 34 ???? Max????????? 19????? 19????? 7????????????????? 179????? 179????? 35 ???? Sum???????? 223???? 223???? 73???????????????? 2133???? 2133???? 411 ???? bravais-lattice index???? =??????????? 2 ???? lattice parameter (alat)? =?????? 6.7997? a.u. ???? unit-cell volume????????? =????? 78.5966 (a.u.)^3 ???? number of atoms/cell????? =??????????? 1 ???? number of atomic types??? =??????????? 1 ???? number of electrons?????? =???????? 7.00 ???? number of Kohn-Sham states=??????????? 8 ???? kinetic-energy cutoff???? =????? 35.0000? Ry ???? charge density cutoff???? =???? 140.0000? Ry ???? convergence threshold???? =????? 1.0E-08 ???? mixing beta?????????????? =?????? 0.2000 ???? number of iterations used =??????????? 8? plain???? mixing ???? Exchange-correlation????? =? SLA? PW?? PBX? PBC ( 1 4 3 4 0) ???? EXX-fraction????????????? =??????? 0.00 ???? celldm(1)=?? 6.799672? celldm(2)=?? 0.000000? celldm(3)=?? 0.000000 ???? celldm(4)=?? 0.000000? celldm(5)=?? 0.000000? celldm(6)=?? 0.000000 ? atomic species?? valence??? mass???? pseudopotential ??????? Mn???????????? 7.00??? 54.93800???? Mn( 1.00) ???? 48 Sym. Ops., with inversion, found ?? Cartesian axes ???? site n.???? atom????????????????? positions (alat units) ???????? 1?????????? Mn? tau(?? 1) = (?? 0.0000000?? 0.0000000?? 0.0000000? ) ???? number of k points=???? 2? Fermi-Dirac smearing, width (Ry)=? 0.0200 ?????????????????????? cart. coord. in units 2pi/alat ??????? k(??? 1) = (? -0.2500000?? 0.2500000?? 0.2500000), wk =?? 0.5000000 ??????? k(??? 2) = (?? 0.2500000? -0.2500000?? 0.7500000), wk =?? 1.5000000 ???? Dense? grid:???? 2133 G-vectors???? FFT dimensions: (? 20,? 20,? 20) ???? Largest allocated arrays???? est. size (Mb)???? dimensions ??????? Kohn-Sham Wavefunctions???????? 0.00 Mb???? (???? 20,??? 8) ??????? NL pseudopotentials???????????? 0.00 Mb???? (???? 20,??? 6) ??????? Each V/rho on FFT grid????????? 0.01 Mb???? (??? 800) ??????? Each G-vector array???????????? 0.00 Mb???? (??? 178) ??????? G-vector shells???????????????? 0.00 Mb???? (???? 51) ???? Largest temporary arrays???? est. size (Mb)???? dimensions ??????? Each subspace H/S matrix??????? 0.00 Mb???? (?? 8,?? 8) ??????? Each <psi_i|beta_j> matrix????? 0.00 Mb???? (????? 6,??? 8) ??????? Arrays for rho mixing?????????? 0.10 Mb???? (??? 800,?? 8) ???? Initial potential from superposition of free atoms ???? starting charge??? 6.99950, renormalised to??? 7.00000 ???? Starting wfc are??? 9 randomized atomic wfcs ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ???? Error in routine cdiaghg (16): ???? S matrix not positive definite ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ???? stopping ... Thanking You ................................................................ Premlata Pandit Post Doctoral Fellow IISER Bhopal? -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131015/a6a740ff/attachment-0001.html -------------- next part -------------- A non-text attachment was scrubbed... Name: mn.pseudo-gen.in Type: application/octet-stream Size: 661 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20131015/a6a740ff/attachment-0002.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: mn.pseudo-gen.out Type: application/octet-stream Size: 8969 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20131015/a6a740ff/attachment-0003.obj ------------------------------ Message: 15 Date: Tue, 15 Oct 2013 10:37:33 +0200 From: Emine Kucukbenli <[email protected]> Subject: Re: [Pw_forum] Mn psuedopotential To: lata pandit <lata_pandit24 at yahoo.com>, PWSCF Forum ??? <pw_forum at pwscf.org> Message-ID: ??? <20131015103733.Horde.ZVtfGh8V4mxSXP7Nky_URUA at webmail.sissa.it> Content-Type: text/plain; charset=ISO-8859-1; format=flowed; DelSp=Yes To start with, you have only one projector per angular momentum? channel in this paw pseudopotential. Is this really what you want? 4S? 1? 0? 2.00? 0.00? 2.50? 2.60? 0.00 3D? 3? 2? 5.00? 0.00? 1.80? 2.60? 0.00 4P? 2? 1? 0.00? 0.00? 2.60? 2.60? 0.00 Here are some very good reads on the topic: ? ?Projector augmented-wave method?, P. E. Bl?chl, Phys. Rev. B. 50,? 17953 (1994)
