[Pw_forum] compilation error in iotk
On Tuesday 09 May 2006 20:21, Bhagawan Sahu wrote: > with Andrea/Paolo's comment I removed -D_USE_INTERNAL_FFTW and forced the > code to use the machine compiled FFTW/2.1.5. not a good idea: using the internal FFTW is the safest way P. -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale SuperiorePhone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
[Pw_forum] forces & energy conservation in cp
On Tuesday 09 May 2006 19:21, Antonio Tilocca wrote: > I was running some tests with the current (May, 7) cvs version of the cp > code, using the same input file, pseudos, etc as in a previous MD run with > the old (pre-qEspresso) cpv code [...] > I have noticed some serious problems with total energy (constant > of motion econt) conservation in a subsequent NVE MD trajectory, which > were not present in the same run with the old code, and are not affected by > the choice of time step, fictitious mass, etc. please provide a test job -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale SuperiorePhone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
[Pw_forum] compilation error in iotk
On Tuesday 09 May 2006 19:06, Andrea Ferretti wrote: > letting aside the main compilation error (already tackled by Axel), > it seems to me you are also using fftw v3.x which are not compatible > with the std version of espresso 3.0 (as far as know)... you should use > fftw 2.x instead I was going to write the same, but I didn't since in the first message I saw -D__USE_INTERNAL_FFTW, so it doesn't matter which libraries one loads: they aren't used. FFTW v.3 is sort of implemented in the CVS version, though Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale SuperiorePhone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
[Pw_forum] pools and neb
On Tuesday 09 May 2006 18:11, Antonio Suriano wrote: > Sometimes in the end of the THIRD scf calculation (in my case > the fifth image) before calculating forces. > It just waits for something and does nothing. > It does not stop or crash. Simply waits and runs doing nothing. it is waiting another processor, or group of processors. Typically this happens because one processor or groups of processors has either crashed or gone in a different direction wrt to the others. It helps if you let all processors print to file, flushing the output as frequently as you can (otherwise the interesting part will stay in the buffer) Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale SuperiorePhone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
[Pw_forum] compilation error in iotk
On 5/9/06, Bhagawan Sahu wrote: > ../Modules/wave_base.o ../Modules/timestep.o ../Modules/xml_io_base.o > ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a > -L/opt/intel/mkl721/lib/em64t -lmkl_lapack -L/opt/intel/mkl721/lib/em64t > -lmkl_em64t -lguide -lpthread -L/opt/apps/fftw/fftw-3.0.1/lib -lfftw3 > /opt/intel/mkl721/lib/em64t/libmkl_lapack.a: could not read symbols: File > format not recognized > make[1]: *** [memory.x] Error 1 > make[1]: Leaving directory `/work/eefz340/sahu/espresso-3.0/PW' > make: *** [pw] Error 2 letting aside the main compilation error (already tackled by Axel), it seems to me you are also using fftw v3.x which are not compatible with the std version of espresso 3.0 (as far as know)... you should use fftw 2.x instead andrea
[Pw_forum] forces & energy conservation in cp
dear users, I was running some tests with the current (May, 7) cvs version of the cp code, using the same input file, pseudos, etc as in a previous MD run with the old (pre-qEspresso) cpv code. Although energies and eigenvalues after the initial (fixed-ions) electronic minimization are ok, I have noticed some serious problems with total energy (constant of motion econt) conservation in a subsequent NVE MD trajectory, which were not present in the same run with the old code, and are not affected by the choice of time step, fictitious mass, etc. The comparison of the output files seems to point to a problem with the force calculation: the forces on most ions match closely with the forces obtained with the previous code, except for 2-3 ions whose z-component of force calculated with the cvs version is up to 100 times larger than what it should be. I was wondering if someone else experienced similar problems? thanks, Antonio Tilocca
[Pw_forum] pools and neb
Il giorno 09/mag/06, alle ore 18:05, Paolo Giannozzi ha scritto: > On Tuesday 09 May 2006 17:26, Antonio Suriano wrote: > >> pw 2.* sometimes crashes when we use k points paralization >> with neb. > > "sometimes"="in a deterministic way", or "randomly" ? Sometimes in the end of the THIRD scf calculation (in my case the fifth image) before calculating forces. It just waits for something and does nothing. It does not stop or crash. Simply waits and runs doing nothing. Chiacchiera con i tuoi amici in tempo reale! http://it.yahoo.com/mail_it/foot/*http://it.messenger.yahoo.com
[Pw_forum] pools and neb
On Tuesday 09 May 2006 17:26, Antonio Suriano wrote: > pw 2.* sometimes crashes when we use k points paralization > with neb. "sometimes"="in a deterministic way", or "randomly" ? > 2) is 3.* affected by this bug? please try: http://web1.sns.it/~giannozz/public/espresso-3.1.tar.gz if you do not want to download the CVS version Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale SuperiorePhone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
[Pw_forum] titania crystal stucture
On 9 May 2006 at 8:20, Luke Thulin wrote: > Hello, > > I'd like to model the band structure of anatase titania, but I'm having > more difficulty than I expected just finding the coordinates for the > atoms in the unit cell. So far I've only been able to find out that it > has some type of tetragonal or body centered tetragonal structure with a > = 3.785A and c=9.514A. Can anyone help me fill in the rest of what I > need to enter the structure into QE so I can get a good visual of it in > XCrysDen? Or for future reference, does anyone know of any resources, > online or otherwise, of the crystal structures of some common compounds > such as this? > There are a number of crystallography databases where you can search structures online. A great one is ICSD, but only a small fraction of the structures is available to nonsuscribed institutions; even in that case, a good set of the most fundamental ones can be retrieved freely there through the access at http://icsdweb.fiz-karlsruhe.de/index.php Other interesting structure servers are: http://rruff.geo.arizona.edu/AMS/amcsd.php http://cst-www.nrl.navy.mil/lattice/ but surely there are more. Perhaps if yopu look with google for "crystal structure database" you would find some of them. Of course, knowing how to handle a crystal description (with space group, taking into account settings, etc.) is quite impoertant to know what to do with the structure descriptions. For such structure handling, and also visualization and symmetry operations, a good program is PowderCell for Windows (now at version 2.4; free to download), see: http://www.ccp14.ac.uk/ccp/web-mirrors/powdcell/a_v/v_1/powder/e_cell.html Good luck, Jose C. Conesa Instituto de Catalisis y Petroleoquimica, CSIC Campus de Cantoblanco 28049 Madrid - Spain Phone Nr. 34-91-5854766 Fax Nr. 34-91-5854760
[Pw_forum] pools and neb
Dear Antonio, > pw 2.* sometimes crashes when we use k points paralization with neb. you should provide the input that makes the code to crash. I have been using neb with parallelization on k-points for a long time and I've never had troubles. > My questions: > > 1) How to use image paralization? (some example of input file) for image parallelization just use mpirun -np N pw.x -nimage M -in input > output Of course M < N and M < num_of_images. Much better if M is a whole divisor of num_of_images. > 2) is 3.* affected by this bug? Maybe, since the "bug" has never been spotted before. > 3) Is it possible to convert 2.* path file to 3.* path files for a > restart? I think so: just remove the section "QUICK-MIN FIELDS" in the path file and restart. > 4) Is 4 processors for pool and as pools as k-points the best > performance achieving setup? It is impossible to give a general answer: it depends on both the system size and on the computer you are using. However, I already posted a similar message a couple of months ago (http://www.democritos.it/pipermail/pw_forum/2006-March/003803.html) . carlo
[Pw_forum] compilation error in iotk
On Tuesday 09 May 2006 17:38, Bhagawan Sahu wrote: > iotk_config.h(73): #error: unknown Linux64 compiler, please add to > iotk_config.h please replace iotk/include/iotk_config.h with the attached version -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale SuperiorePhone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy -- next part -- A non-text attachment was scrubbed... Name: iotk_config.h Type: text/x-chdr Size: 2654 bytes Desc: not available Url : /pipermail/attachments/20060509/d1e67f21/attachment.h
[Pw_forum] pools and neb
Hi pw 2.* sometimes crashes when we use k points paralization with neb. My questions: 1) How to use image paralization? (some example of input file) 2) is 3.* affected by this bug? 3) Is it possible to convert 2.* path file to 3.* path files for a restart? 4) Is 4 processors for pool and as pools as k-points the best performance achieving setup? Chiacchiera con i tuoi amici in tempo reale! http://it.yahoo.com/mail_it/foot/*http://it.messenger.yahoo.com
[Pw_forum] question about band structure
On Tuesday 09 May 2006 16:59, Ezad Shojaee wrote: > from potinit : error # 1 > starting and expected charges differ the starting charge (produced by a preceding self consistent calculation) is either bad or inconsistent with the data for the non-self-consistent calculation > ecutwfc =200.0, 200Ry for ultrasoft PP's? you have a lot of computer time to waste Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale SuperiorePhone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
[Pw_forum] question about band structure
hi everyone
i want to plot a band structure along a path in the unit cell of TiO2 & i
have this error :
from potinit : error # 1
starting and expected charges differ
what is wrong with my calculation ?
this is my input file for pw.x :
&control
calculation='nscf'
prefix='TiO2',
pseudo_dir = '/root/pseudo/',
outdir='/root/tmp/'
/
&system
ibrav= 7, celldm(1) =3.785, celldm(3) =2.5136,
nat= 6, ntyp= 2,
ecutwfc =200.0,
nbnd = 12,
/
&electrons
/
ATOMIC_SPECIES
Ti 47.867 Ti.vdb.UPF
O 15.9994O.vdb.UPF
ATOMIC_POSITIONS { bohr }
Ti 0.0 -0.94625 -1.18925
Ti 0.0 0.94625 1.18925
O 0.0 0.94625 -2.593319231
O 0.0 -0.94625 2.593319231
O 1.89250 0.94625 -0.214759231
O -1.89250 -0.94625 0.214759231
K_POINTS {tpiba}
20
0.0 0.0 0.00 1
0.0 0.0 0.10 1
0.0 0.0 0.15 1
0.0 0.0 0.20 1
0.0 0.0 0.25 1
0.0 0.0 0.30 1
0.0 0.0 0.35 1
0.0 0.0 0.40 1
0.0 0.0 0.45 1
0.0 0.0 0.50 1
0.0 0.0 0.55 1
0.0 0.0 0.60 1
0.0 0.0 0.65 1
0.0 0.0 0.70 1
0.0 0.0 0.75 1
0.0 0.0 0.80 1
0.0 0.0 0.85 1
0.0 0.0 0.90 1
0.0 0.0 0.95 1
0.0 0.0 1.00 1
_
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[Pw_forum] compilation error in iotk
Dear Alex and Paolo, with 32-bit ARCH, the compilation and linking is done. thanx paolo for providing the iotk_config.h file and alex for hinting at 32 bit/64 bit conflict. with Andrea/Paolo's comment I removed -D_USE_INTERNAL_FFTW and forced the code to use the machine compiled FFTW/2.1.5. Sahu On Tue, 9 May 2006, Axel Kohlmeyer wrote: > On 5/9/06, Bhagawan Sahu wrote: > > > > Hi, > > > > It worked. But it gives error in momery.f90. > > [...] > > > ../Modules/wave_base.o ../Modules/timestep.o ../Modules/xml_io_base.o > > ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a > > -L/opt/intel/mkl721/lib/em64t -lmkl_lapack -L/opt/intel/mkl721/lib/em64t > > -lmkl_em64t -lguide -lpthread -L/opt/apps/fftw/fftw-3.0.1/lib -lfftw3 > > /opt/intel/mkl721/lib/em64t/libmkl_lapack.a: could not read symbols: File > > format not recognized > > make[1]: *** [memory.x] Error 1 > > make[1]: Leaving directory `/work/eefz340/sahu/espresso-3.0/PW' > > make: *** [pw] Error 2 > > seems like you have the 32-bit version of the compiler installed > and thus you need to change your make.sys file and the library > paths. > > to confirm the compiler type try, e.g.: > file Modules/path_base.o > > with 32bit you'd get: > Modules/path_base.o: ELF 32-bit LSB relocatable, Intel 80386, version > 1 (GNU/Linux), not stripped > > on opteron you'd get instead: > Modules/path_base.o: ELF 64-bit LSB relocatable, AMD x86-64, version 1 > (GNU/Linux), not stripped > > regards, > axel. > > > _ > > > > > > Sahu > > > > > -- > === > Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu > Center for Molecular Modeling -- University of Pennsylvania > Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 > tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 > === > If you make something idiot-proof, the universe creates a better idiot. > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
[Pw_forum] compilation error in iotk
On 5/9/06, Bhagawan Sahu wrote: > > Hi, > > It worked. But it gives error in momery.f90. [...] > ../Modules/wave_base.o ../Modules/timestep.o ../Modules/xml_io_base.o > ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a > -L/opt/intel/mkl721/lib/em64t -lmkl_lapack -L/opt/intel/mkl721/lib/em64t > -lmkl_em64t -lguide -lpthread -L/opt/apps/fftw/fftw-3.0.1/lib -lfftw3 > /opt/intel/mkl721/lib/em64t/libmkl_lapack.a: could not read symbols: File > format not recognized > make[1]: *** [memory.x] Error 1 > make[1]: Leaving directory `/work/eefz340/sahu/espresso-3.0/PW' > make: *** [pw] Error 2 seems like you have the 32-bit version of the compiler installed and thus you need to change your make.sys file and the library paths. to confirm the compiler type try, e.g.: file Modules/path_base.o with 32bit you'd get: Modules/path_base.o: ELF 32-bit LSB relocatable, Intel 80386, version 1 (GNU/Linux), not stripped on opteron you'd get instead: Modules/path_base.o: ELF 64-bit LSB relocatable, AMD x86-64, version 1 (GNU/Linux), not stripped regards, axel. > _ > > > Sahu > -- === Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 === If you make something idiot-proof, the universe creates a better idiot.
[Pw_forum] compilation error in iotk
Alex, It does give Modules/path_base.o: ELF 32-bit LSB relocatable, Intel 80386, version 1 (GNU/Linux), not stripped I used setenv ARCH linux64 before invoking the ./configure step. It does pick up the linux64 architecture. checking build system type... i686-pc-linux-gnu checking architecture... linux64 checking for mpif90... mpif90 checking for Fortran 77 compiler default output... a.out checking whether the Fortran 77 compiler works... yes checking whether we are cross compiling... yes checking for suffix of executables... checking for suffix of object files... o checking whether we are using the GNU Fortran 77 compiler... no checking whether mpif90 accepts -g... yes checking version of mpif90... ifort 8.1 checking for ifort... ifort checking whether we are using the GNU Fortran 77 compiler... no checking whether ifort accepts -g... yes setting F90... ifort setting MPIF90... mpif90 checking for mpicc... mpicc checking whether we are using the GNU C compiler... yes checking whether mpicc accepts -g... yes checking for mpicc option to accept ANSI C... none needed checking for mpif77... mpif77 At this I am not sure whetner the f77 f90 compilers it picks up under LINUX 64 architechture is 32 bit or 64 bit. but path.o shows it to be 32 bit. I am checking with the sysad about this. I guess if I compile with 32 bit then the problem will not be there Sahu On Tue, 9 May 2006, Axel Kohlmeyer wrote: > On 5/9/06, Bhagawan Sahu wrote: > > > > Hi, > > > > It worked. But it gives error in momery.f90. > > [...] > > > ../Modules/wave_base.o ../Modules/timestep.o ../Modules/xml_io_base.o > > ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a > > -L/opt/intel/mkl721/lib/em64t -lmkl_lapack -L/opt/intel/mkl721/lib/em64t > > -lmkl_em64t -lguide -lpthread -L/opt/apps/fftw/fftw-3.0.1/lib -lfftw3 > > /opt/intel/mkl721/lib/em64t/libmkl_lapack.a: could not read symbols: File > > format not recognized > > make[1]: *** [memory.x] Error 1 > > make[1]: Leaving directory `/work/eefz340/sahu/espresso-3.0/PW' > > make: *** [pw] Error 2 > > seems like you have the 32-bit version of the compiler installed > and thus you need to change your make.sys file and the library > paths. > ~ > to confirm the compiler type try, e.g.: > file Modules/path_base.o > > with 32bit you'd get: > Modules/path_base.o: ELF 32-bit LSB relocatable, Intel 80386, version > 1 (GNU/Linux), not stripped > > on opteron you'd get instead: > Modules/path_base.o: ELF 64-bit LSB relocatable, AMD x86-64, version 1 > (GNU/Linux), not stripped > > regards, > axel. > > > _ > > > > > > Sahu > > > > > -- > === > Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu > Center for Molecular Modeling -- University of Pennsylvania > Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 > tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 > === > If you make something idiot-proof, the universe creates a better idiot. > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
[Pw_forum] titania crystal stucture
Thanks for your help. I eventually did stumble across the http://cst-www.nrl.navy.mil/lattice/struk/c5.html site, it is a good one. jcconesa at icp.csic.es wrote: >On 9 May 2006 at 8:20, Luke Thulin wrote: > > > >>Hello, >> >>I'd like to model the band structure of anatase titania, but I'm having >>more difficulty than I expected just finding the coordinates for the >>atoms in the unit cell. So far I've only been able to find out that it >>has some type of tetragonal or body centered tetragonal structure with a >>= 3.785A and c=9.514A. Can anyone help me fill in the rest of what I >>need to enter the structure into QE so I can get a good visual of it in >>XCrysDen? Or for future reference, does anyone know of any resources, >>online or otherwise, of the crystal structures of some common compounds >>such as this? >> >> >> >There are a number of crystallography databases where you can search >structures >online. A great one is ICSD, but only a small fraction of the structures is >available to >nonsuscribed institutions; even in that case, a good set of the most >fundamental ones >can be retrieved freely there through the access at >http://icsdweb.fiz-karlsruhe.de/index.php >Other interesting structure servers are: > >http://rruff.geo.arizona.edu/AMS/amcsd.php >http://cst-www.nrl.navy.mil/lattice/ > >but surely there are more. Perhaps if yopu look with google for "crystal >structure >database" you would find some of them. Of course, knowing how to handle a >crystal >description (with space group, taking into account settings, etc.) is quite >impoertant to >know what to do with the structure descriptions. For such structure handling, >and also >visualization and symmetry operations, a good program is PowderCell for >Windows >(now at version 2.4; free to download), see: >http://www.ccp14.ac.uk/ccp/web-mirrors/powdcell/a_v/v_1/powder/e_cell.html >Good luck, > >Jose C. Conesa >Instituto de Catalisis y Petroleoquimica, CSIC >Campus de Cantoblanco >28049 Madrid - Spain >Phone Nr. 34-91-5854766 >Fax Nr. 34-91-5854760 > >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum > > -- next part -- An HTML attachment was scrubbed... URL: /pipermail/attachments/20060509/b4db5dca/attachment.htm
[Pw_forum] compilation error in iotk
Hi, It worked. But it gives error in momery.f90. ___ /Modules/path_opt_routines.o ../Modules/path_io_routines.o ../Modules/path_reparametrisation.o ../Modules/parallel_include.o ../Modules/parameters.o ../Modules/parser.o ../Modules/printout_base.o ../Modules/pseudo_types.o ../Modules/read_cards.o ../Modules/read_namelists.o ../Modules/readpseudo.o ../Modules/recvec.o ../Modules/shmem_include.o ../Modules/splinelib.o ../Modules/stick_base.o ../Modules/uspp.o ../Modules/version.o ../Modules/wavefunctions.o ../Modules/wave_base.o ../Modules/timestep.o ../Modules/xml_io_base.o ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a -L/opt/intel/mkl721/lib/em64t -lmkl_lapack -L/opt/intel/mkl721/lib/em64t -lmkl_em64t -lguide -lpthread -L/opt/apps/fftw/fftw-3.0.1/lib -lfftw3 /opt/intel/mkl721/lib/em64t/libmkl_lapack.a: could not read symbols: File format not recognized make[1]: *** [memory.x] Error 1 make[1]: Leaving directory `/work/eefz340/sahu/espresso-3.0/PW' make: *** [pw] Error 2 _ Sahu On Tue, 9 May 2006, Paolo Giannozzi wrote: > On Tuesday 09 May 2006 17:38, Bhagawan Sahu wrote: > > > iotk_config.h(73): #error: unknown Linux64 compiler, please add to > > iotk_config.h > > please replace iotk/include/iotk_config.h with the attached version >
[Pw_forum] Tutorial: Simulating matter at the nano-scale
CECAM-Psi-k-MolSimu tutorial: "Simulating matter at the nano-scale using density-functional theory, pseudopotentials and plane waves" Lyon, November 13-17, 2006 !!! please note change of date^ This tutorial is aimed at students and young researchers who need an introduction to the field of electronic structure computations. It is also directed to non-specialists (e.g. experimentalists) who need to use the results of computer simulations for their work. The tutorial will consist in morning lectures, followed by afternoon practical hand-on sessions. In the lectures, emphasis will be put on the fundamental concepts, illustrated by a variety of examples showing the merits, but also the limitations, of the various DFT implementations. In addition to standard ground state properties (equilibrium structure, cohesive energy, etc.) and Kohn-Sham orbitals analysis, an introduction to modern linear response theories (dielectric response, vibrational properties) will be provided. Finally, the concepts and tools of molecular dynamics (Verlet algorithm, thermostats, etc.) will be presented. In the hands-on sessions, examples of practical applications will be shown, using the Quantum-ESPRESSO distribution as computational tool. The number of participants is limited to 30. Some background in condensed-matter physics or theoretical chemistry, and a basic knowledge of Unix (Linux), are required. Cecam and MolSimu will provide funding covering travel and living expenses for eligible participants. Interested people should apply via the web site http://www.cecam.fr (you should require a user and a password if you do not have any; please check that your application is "submitted", not just "open"). Notifications of acceptance will be sent starting in September (please note change wrt previous announcements). It will still be possible to apply until all slots are filled. Organizers: Paolo Giannozzi, SNS Pisa and Democritos Trieste Xavier Blase, Universit? Lyon 1 and CNRS Ralph Gebauer, ICTP and Democritos Trieste -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale SuperiorePhone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
[Pw_forum] compilation error in iotk
Hi, I am trying to compile espresso-3.0 on a linux 64 bit cluster (intel xeon's) intel 8.1 compiler. The ./configure step correctly identifies the linux EMT64 architechture checking build system type... i686-pc-linux-gnu checking architecture... linux64 checking for mpif90... mpif90 checking for Fortran 77 compiler default output... a.out checking whether the Fortran 77 compiler works... yes checking whether we are cross compiling... yes checking for suffix of executables... checking for suffix of object files... o checking whether we are using the GNU Fortran 77 compiler... no checking whether mpif90 accepts -g... yes checking version of mpif90... ifort 8.1 checking for ifort... ifort checking whether we are using the GNU Fortran 77 compiler... no checking whether ifort accepts -g... yes setting F90... ifort .. . Parallel environment detected successfully. Configured for compilation of parallel executables. For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex). configure: success make.sys file is also generated. However, invoking 'make all' gives the following error in 'iotk' mpif90 -O2 -assume byterecl -nomodule -fpp -D__LINUX64 -D__INTEL -D__FFTW -D__USE_INTERNAL_FFTW -D__MPI -D__PARA -I../include -I. -I../Modules -I../PW -I../PH -I../iotk/src -c iotk_attr+COMPLEX1_0.f90 iotk_config.h(73): #error: unknown Linux64 compiler, please add to iotk_config.h iotk_config.h(73): #error: unknown Linux64 compiler, please add to iotk_config.h make[2]: *** [iotk_attr+COMPLEX1_0.o] Error 2 make[2]: Leaving directory `/work/eefz340/sahu/pwscf/espresso-3.0/iotk/src' make[1]: *** [libiotk.a] Error 2 make[1]: Leaving directory `/work/eefz340/sahu/pwscf/espresso-3.0/iotk' make: *** [libiotk] Error 2 Pl. note I downloaded the latest esperesso-3.0 package from pwscf web today. Sahu
[Pw_forum] titania crystal stucture
Hi Luke, Wikipedia has quite a bit of info on Anatase Titania. Here's a link given to the the crystal structure: http://ruby.colorado.edu/~smyth/min/tio2.html I hope this helps. Best, Aaron On Tue, 9 May 2006, Luke Thulin wrote: > Hello, > > I'd like to model the band structure of anatase titania, but I'm having > more difficulty than I expected just finding the coordinates for the > atoms in the unit cell. So far I've only been able to find out that it > has some type of tetragonal or body centered tetragonal structure with a > = 3.785A and c=9.514A. Can anyone help me fill in the rest of what I > need to enter the structure into QE so I can get a good visual of it in > XCrysDen? Or for future reference, does anyone know of any resources, > online or otherwise, of the crystal structures of some common compounds > such as this? > > Thank you very much, > Luke Thulin > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
[Pw_forum] titania crystal stucture
Hello, I'd like to model the band structure of anatase titania, but I'm having more difficulty than I expected just finding the coordinates for the atoms in the unit cell. So far I've only been able to find out that it has some type of tetragonal or body centered tetragonal structure with a = 3.785A and c=9.514A. Can anyone help me fill in the rest of what I need to enter the structure into QE so I can get a good visual of it in XCrysDen? Or for future reference, does anyone know of any resources, online or otherwise, of the crystal structures of some common compounds such as this? Thank you very much, Luke Thulin
