[Pw_forum] A question about the spin density wave
Dear all When I try to add a spin density wave in an antiferromagnetism structure, I met a problem to set up the magnetism. Usually the projection of the spins should change gradually. In the input file ,it should be changed from a simple AFM structure to a non-linear structure. In my calculation, there are four kinds of atoms with different spin directions, however, when I try to run it I found the output shows they're divided into two groups with opposite spin directions, does anyone have any idea about how to change the input or figure out my possible fault? Another question is how to fix the direction for all the atoms with different directions, it seems like I can only use fix_magnetization to set up an external field and all the spins will have the same direction in the field. Thank you. This is my input file. &SYSTEM ibrav = 5, celldm(1) = 9.18316017664, celldm(4) = -0.333, nat = 8, ntyp = 4, noncolin = .true. starting_magnetization(1) = 0.5 angle1(1) = 90.0, angle2(1) = 0.0, starting_magnetization(2) = -0.5 angle1(2) = 90.0, angle2(2) = 120, starting_magnetization(3) = 0.5 angle1(3) = 90.0, angle2(3) = 240, starting_magnetization(4) = -0.5 angle1(4) = 90.0, angle2(4) = 0, nonsym=.Ture., ecutwfc = 26.6, ecutrho = 300, occupations='smearing', smearing='gaussian', degauss=0.01, / &ELECTRONS conv_thr = 1.0d-10, mixing_beta = 0.05 , electron_maxstep=200 / ATOMIC_SPECIES Cr151.99610 Cr.pbe-sp-van.UPF Cr251.99610 Cr.pbe-sp-van.UPF Cr351.99610 Cr.pbe-sp-van.UPF Cr451.99610 Cr.pbe-sp-van.UPF ATOMIC_POSITIONS crystal Cr1 0.0 0.0 0.0 Cr2 0.5 0.0 0.0 Cr2 0.0 0.0 0.5 Cr2 0.0 0.5 0.0 Cr3 0.5 0.5 0.0 Cr3 0.5 0.0 0.5 Cr3 0.0 0.5 0.5 Cr4 0.5 0.5 0.5 K_POINTS automatic 2 2 2 1 1 1 Chengyang Li WMU
[Pw_forum] A question about the spin density wave
Dear all When I try to add a spin density wave in an antiferromagnetism structure, I met a problem to set up the magnetism. Usually the projection of the spins should change gradually. In the input file ,it should be changed from a simple AFM structure to a non-linear structure. In my calculation, there are four kinds of atoms with different spin directions, however, when I try to run it I found the output shows they're divided into two groups with opposite spin directions, does anyone have any idea about how to change the input or figure out my possible fault? Another question is how to fix the direction for all the atoms with different directions, it seems like I can only use fix_magnetization to set up an external field and all the spins will have the same direction in the field. Thank you. This is my input file. &SYSTEM ibrav = 5, celldm(1) = 9.18316017664, celldm(4) = -0.333, nat = 8, ntyp = 4, noncolin = .true. starting_magnetization(1) = 0.5 angle1(1) = 90.0, angle2(1) = 0.0, starting_magnetization(2) = -0.5 angle1(2) = 90.0, angle2(2) = 120, starting_magnetization(3) = 0.5 angle1(3) = 90.0, angle2(3) = 240, starting_magnetization(4) = -0.5 angle1(4) = 90.0, angle2(4) = 0, nonsym=.Ture., ecutwfc = 26.6, ecutrho = 300, occupations='smearing', smearing='gaussian', degauss=0.01, / &ELECTRONS conv_thr = 1.0d-10, mixing_beta = 0.05 , electron_maxstep=200 / ATOMIC_SPECIES Cr151.99610 Cr.pbe-sp-van.UPF Cr251.99610 Cr.pbe-sp-van.UPF Cr351.99610 Cr.pbe-sp-van.UPF Cr451.99610 Cr.pbe-sp-van.UPF ATOMIC_POSITIONS crystal Cr1 0.0 0.0 0.0 Cr2 0.5 0.0 0.0 Cr2 0.0 0.0 0.5 Cr2 0.0 0.5 0.0 Cr4 0.5 0.5 0.5 Cr3 0.5 0.5 0.0 Cr3 0.5 0.0 0.5 Cr3 0.0 0.5 0.5 K_POINTS automatic 2 2 2 1 1 1 Chengyang
[Pw_forum] The new GPU-version QE
Thanks a lot for the information. Chengyang - Original Message - > From: "Filippo Spiga" > To: "PWSCF Forum" > Sent: Thursday, May 30, 2013 7:06:37 AM > Subject: Re: [Pw_forum] The new GPU-version QE > Dear Li, > there are some activities on-going for a first assessment using > directive-based approaches and CUDA. What is currently working in > the GPU-accelerated version of PHonon (ph-gpu.x) comes from PWscf or > from some common modules in the QE suite. Lot of other computational > intense parts can be GPU accelerated of course but there is not > constant effort and a fixed schedule to deliver a proper version in > the next 2~3 months. > In any case, I do suggest to stay tuned. Things are moving fast... > Regards, > Filippo > On May 28, 2013, at 5:29 PM, Chengyang Li < li.chengyang at wmich.edu > > wrote: > > Dear all > > > I want to use the GPU-version QE to calculate phonon frequency > > ,does > > anyone know whether ph.x can be used or not? Thanks. > > > Chengyang Li > > > ___ > > > Pw_forum mailing list > > > Pw_forum at pwscf.org > > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Mr. Filippo SPIGA, M.Sc. > http://www.linkedin.com/in/filippospiga ~ skype: filippo.spiga > ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert > ___ > 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/20130530/cb3a0fc8/attachment.html
[Pw_forum] The new GPU-version QE
Thank you very much, I will try it. Chengyang - Original Message - > From: "yelena" > To: "PWSCF Forum" > Sent: Tuesday, May 28, 2013 7:51:55 PM > Subject: Re: [Pw_forum] The new GPU-version QE > > Dear Chengyang Li, > > Use ph-gpu.x just like you'd use ph.x (you can find it in bin > folder). > I've been using it for some time and it works great. > Best, > Jelena Pesic > > On 28 May 2013 18:06, Chengyang Li wrote: > > Dear all > > > > I want to use the GPU-version QE to calculate phonon frequency > > ,does anyone know whether ph.x can be used or not? Thanks. > > > > > > Chengyang Li > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
[Pw_forum] The new GPU-version QE
Dear all I want to use the GPU-version QE to calculate phonon frequency ,does anyone know whether ph.x can be used or not? Thanks. Chengyang Li
[Pw_forum] problems of the K points of the unit cell and supercell
Thanks a lot. I will try it. Chengyang - Original Message - > From: "Yun Wang" > To: "PWSCF Forum" > Sent: Wednesday, April 24, 2013 3:17:38 PM > Subject: Re: [Pw_forum] problems of the K points of the unit cell and > supercell > Hi Chengyang, > You can run a series of calculations with different k-point meshes. > The right k-point mesh density can be determined once the total > energies converge. > Cheers, > Yun > On Thu, Apr 25, 2013 at 5:18 AM, Chengyang Li < > li.chengyang at wmich.edu > wrote: > > Dear all > > > I have a question about the K points. When I try to repeat the unit > > cell to get a supercell. I found someone said if the structure is > > changed, the K points should be changed at the same time if we want > > to keep the same result. I try to calculate the phonon of the > > chromium, the atomic positions and cell parameters are like this: > > > Unit cell > > > ATOMIC_POSITIONS crystal > > > Cr1 0.0 0.0 0.0 > > > CELL_PARAMETERS cubic > > > 0.5 0.5 0.5 > > > -0.5 0.5 0.5 > > > -0.5 -0.5 0.5 > > > Supercell, there are two unit cells in this cell. > > > ATOMIC_POSITIONS crystal > > > Cr1 0.0 0.0 0.0 > > > Cr1 0.0 0.0 0.5 > > > Cr1 0.5 0.5 0.25000 > > > Cr1 0.5 0.5 0.75000 > > > CELL_PARAMETERS > > > 1.0 0.0 0.0 > > > 0.0 1.0 0.00000 > > > 0.0 0.0 2.0 > > > If I set the unit cell like this > > > K_POINTS automatic > > > 4 4 4 1 1 1 > > > How should I change the k points in the supercell? > > > Thank you for the attention. > > > Chengyang Li > > > Western Michigan University, > > > ___ > > > Pw_forum mailing list > > > Pw_forum at pwscf.org > > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Dr. Yun Wang > Research Fellow > Centre for Clean Environment and Energy > Griffith School of Environment > Gold Coast Campus, Griffith University > QLD 4222, Australia > Tel:(61-7) 5552 8456 > Fax:(61-7) 5552 8067 > ___ > 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/20130424/0b832560/attachment.html
[Pw_forum] problems of the K points of the unit cell and supercell
Dear all I have a question about the K points. When I try to repeat the unit cell to get a supercell. I found someone said if the structure is changed, the K points should be changed at the same time if we want to keep the same result. I try to calculate the phonon of the chromium, the atomic positions and cell parameters are like this: Unit cell ATOMIC_POSITIONS crystal Cr1 0.0 0.0 0.0 CELL_PARAMETERS cubic 0.5 0.5 0.5 -0.5 0.5 0.5 -0.5 -0.5 0.5 Supercell, there are two unit cells in this cell. ATOMIC_POSITIONS crystal Cr1 0.0 0.0 0.0 Cr1 0.0 0.0 0.5 Cr1 0.5 0.5 0.25000 Cr1 0.5 0.5 0.75000 CELL_PARAMETERS 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 2.0 If I set the unit cell like this K_POINTS automatic 4 4 4 1 1 1 How should I change the k points in the supercell? Thank you for the attention. Chengyang Li Western Michigan University,
[Pw_forum] QE-GPU-5.0.2 (build1) is ready for download
Dear Filippo I have a question about QE- GPU , does it include ph.x now? Last time I heard ph.x will be used in the end of this year. Chengyang - Original Message - > From: "Filippo Spiga" > To: q-e-gpgpu at qe-forge.org > Cc: "PWSCF Forum" > Sent: Monday, November 26, 2012 1:01:45 PM > Subject: [Pw_forum] QE-GPU-5.0.2 (build1) is ready for download > Dear all, > the QE-GPU-5.0.2 (build1) is ready for download. This version is > fully compatible with QE 5.0.2 released few days ago. > The QE-GPU package works like a plug-in for the standard Quantum > ESPRESSO distribution. The procedure to follow to deploy it is very > simple and it is also descrbed here: > http://qe-forge.org/gf/project/q-e-gpu/ > Frst you need to download and install Quantum ESPRESSO 5.0.2. Then > you have to download the file "QE-GPU-5.0.2-build1.tar.gz" and place > it in the root/main directory of your QE installation (the same > directory from which you usually run the configure). At this point, > by untarring QE-GPU-5.0.2-build1.tar.gz, a directory called "GPU" > will appear. Next steps are quite easy: > $ cd GPU > $ ./configure --enable-parallel --enable-openmp --enable-cuda > --with-gpu-arch= > --with-cuda-dir= --enable-phigemm --enable-magma > $ cd .. > $ make -f Makefile.gpu pw-gpu > All the executables will appear under "bin/". By run "make -f > Makefile.gpu" you will see what packages can exploit entirely or > partially some GPU acceleration. Remember that PWscf (and so NEB) > are the two code with the large amount of walltime ported to GPU. > Here the link for the direct download: > http://qe-forge.org/gf/project/q-e-gpu/frs/?action=FrsReleaseView&release_id=126 > For additional details please read the README.GPU file under the > "GPU/" directory. For any feedback or problem please subscribe the > q-e-gpu mailing-list (link: > http://qe-forge.org/mailman/listinfo/q-e-gpgpu ) > Happy Computing. > Filippo > QE-GPU-5.0.2 ~ short Change-Log : > - two "modes": normal and fast-cuda > - revised GPU memory management > - phiGEMM 2.0.0rc1 > - brand new MAGMA 1.3.0 > - better support for GPU with cc_30, cc_35 (TESLA K20, K20x, K10, > GTX6xx) > - improved configure and XK7 support > - better GPU stream management > - corrected weird bug in addusdens > - batched FFT in serial execution temporary disabled (it will be > restored in the next build) > -- > Mr. Filippo SPIGA, M.Sc. > http://filippospiga.me ~ skype: filippo.spiga > ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert > ___ > 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/20121126/a3abd8b8/attachment.html
[Pw_forum] warning message about matdyn.x
I update the software to the version 5.0.1, now it works. I think the reason should be from the old matdyn.f90. Thank you for your help. Chengyang - Original Message - > From: "Paolo Giannozzi" > To: "PWSCF Forum" > Sent: Thursday, October 11, 2012 4:08:00 PM > Subject: Re: [Pw_forum] warning message about matdyn.x > On Oct 11, 2012, at 22:38 , Chengyang Li wrote: > > > I find I can not open matdyn.x correctly, it shows random characters > > nobody told you to look into a binary file. You have to look into the > fortran file. > See below. > > > And when I checked the mailing list, I found this thread has a > > similar problem. > > > > http://www.democritos.it/pipermail/pw_forum/2012-June/024244.html > > > > In my self consistent calculation input file, I choose to use the > > lattice vectors rather than ibrav/celldm, is it the reason that I > > can not calculate the phonon frequency with matdyn.x? > > if you haven't updated your version of matdyn.f90, maybe this is the > reason. > Mine works. > > >> your file looks fine, so you have to find out what happened. > >> The error message is quite clear and explains what happens > >> where: > >> > >>>>> At line 658 of file matdyn.f90 (unit = 1, file = 'cr04.fc') > >>>>> Fortran runtime error: Bad real number in item 8 of list > >>>>> input > >> > >> so: go to line 658 of file matdyn.f90 and find what is read there > >> > >> P. > >> --- > >> Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > >> Phone +39-0432-558216, fax +39-0432-558222 > >> > >> > >> > >> > >> ___ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://pwscf.org/mailman/listinfo/pw_forum > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] warning message about matdyn.x
I find I can not open matdyn.x correctly, it shows random characters And when I checked the mailing list, I found this thread has a similar problem. http://www.democritos.it/pipermail/pw_forum/2012-June/024244.html In my self consistent calculation input file, I choose to use the lattice vectors rather than ibrav/celldm, is it the reason that I can not calculate the phonon frequency with matdyn.x? Chengyang - Original Message - > From: "Paolo Giannozzi" > To: "PWSCF Forum" > Sent: Thursday, October 11, 2012 1:42:56 AM > Subject: Re: [Pw_forum] warning message about matdyn.x > On Oct 10, 2012, at 20:17 , Chengyang Li wrote: > > > I'm confused what is NaN's, it doesn't contain > > your file looks fine, so you have to find out what happened. > The error message is quite clear and explains what happens > where: > > >>> At line 658 of file matdyn.f90 (unit = 1, file = 'cr04.fc') > >>> Fortran runtime error: Bad real number in item 8 of list > >>> input > > so: go to line 658 of file matdyn.f90 and find what is read there > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] warning message about matdyn.x
I'm confused what is NaN's, it doesn't contain . Chengyang - Original Message - > From: "Paolo Giannozzi" > To: "PWSCF Forum" > Sent: Wednesday, October 10, 2012 1:03:26 PM > Subject: Re: [Pw_forum] warning message about matdyn.x > On Oct 10, 2012, at 18:09 , Chengyang Li wrote: > > > At line 658 of file matdyn.f90 (unit = 1, file = 'cr04.fc') > > Fortran runtime error: Bad real number in item 8 of list input > > > > Does anyone have hint about this problem? > > Have a look into file cr04.fc: it contains NaN's, or > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- next part -- A non-text attachment was scrubbed... Name: cr04.fc Type: application/octet-stream Size: 162589 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121010/65a6d2f6/attachment-0001.obj
[Pw_forum] warning message about matdyn.x
Dear Sir When I tried to calculate the phonon dispersion about a supercell, I can finished the scf calculation and phonon calculation , but after I got the interatomic force constant, I found I can not use matdyn.x to get the phonon frequency, and when I tried to calculate some special point's phonon frequency with ph.x, it didn't converge in 100 steps. The warning message is like this: At line 658 of file matdyn.f90 (unit = 1, file = 'cr04.fc') Fortran runtime error: Bad real number in item 8 of list input Does anyone have hint about this problem? Chengyang Li WMU
[Pw_forum] question about compiling espresso-4.3.2-GPU
Dear Users I download espresso-4.3.2-GPU and ask the cluster administrator to install it for parallel calculation. However when we compiled the software, some errors happened.It seems like there are some problems with FORTRAN. Does anyone have any idea about this? Thank you. The command run is "make pw" for the "basic code for scf, structure optimization, MD". The version of gfortran is : # mpif90 --version GNU Fortran (GCC) 4.1.2 20080704 (Red Hat 4.1.2-48) Copyright (C) 2007 Free Software Foundation, Inc. The version of related software: espresso-4.3.2-GPU lapack-3.2 fftw3-3.3.2 Configure command for Quantum Espresso is: ./configure --enable-phigemm --prefix=/opt/qe432 --enable-parallel --enable-cuda --with-cuda-dir=/opt/cuda --with-gpu-arch=13 --enable-openmp --with-internal-blas --with-internal-lapack FFT_LIBS=/usr/local/fftw332/lib/libfftw3_mpi.a Cuda version is nvcc --version: nvcc: NVIDIA (R) Cuda compiler driver Copyright (c) 2005-2011 NVIDIA Corporation Built on Thu_Jan_12_14:41:45_PST_2012 Cuda compilation tools, release 4.1, V0.2.1221 Chengyang Li Department of Physics WMU -- next part -- A non-text attachment was scrubbed... Name: gfort.err Type: application/octet-stream Size: 8166 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20120713/f5ec1a4b/attachment-0001.obj
[Pw_forum] DC & BEC
Dear Suza It seems like BaTiO3 is not a simple cubic structure, so you should
not choose ibrav=1. Chengyang - Original Message -
> From: "Suza W"
> To: "PWSCF Forum"
> Sent: Wednesday, November 30, 2011 3:32:15 PM
> Subject: [Pw_forum] DC & BEC
> Dear All,
> Being an epitome of ferroelectric, BaTiO3 has extensively been
> studied using PWSCF. However,? unfortunately, with several
> standard available USPP, I encounter? following unphysical? results :?
> ???
> Dielectric constant in cartesian axis
> ? (-8142842.391767483?? 0.0?? 0.0 )
> ? (?? 0.0-8142842.391767481?? 0.0 )
> ? (?? 0.0?? 0.0-8142842.391767476 )
> ? Effective charges (d Force / dE) in cartesian axis
> ?? atom? 1?? Ba
> ? Ex? (??? -1136.43937??? 0.0??? 0.0 )
> ? Ey? (??? 0.0??? -1136.43937??? 0.0 )
> ? Ez? (??? 0.0??? 0.0??? -1136.43937 )
> ?? atom? 2?? Ti
> ? Ex? (??? -1874.03151??? 0.0??? 0.0 )
> ? Ey? (??? 0.0??? -1874.03151??? 0.0 )
> ? Ez? (??? 0.0??? 0.0??? -1874.03151 )
> ?? atom? 3?? O?
> ? Ex? (? 931.42284??? 0.0??? 0.0 )
> ? Ey? (??? 0.0 1067.39482??? 0.0 )
> ? Ez? (??? 0.0??? 0.0 1067.39482 )
> ?? atom? 4?? O?
> ? Ex? ( 1067.39482??? 0.0??? 0.0 )
> ? Ey? (??? 0.0? 931.42284??? 0.0 )
> ? Ez? (??? 0.0??? 0.0 1067.39482 )
> ?? atom? 5?? O?
> ? Ex? ( 1067.39482??? 0.0??? 0.0 )
> ? Ey? (??? 0.0 1067.39482??? 0.0 )
> ? Ez? (??? 0.0??? 0.0? 931.42284 )
> Any suggestion for correcting these errors will be highly
> appreciated.?
> Here goes the input file which renders such a blunder.?
> ?&system
> ??? ibrav =? 1,
> ??? celldm(1) = 7.5589,
> ??? nat = 5,
> ??? ntyp=3,
> ??? ecutwfc = 30.0,
> ??? ecutrho = 240.0,
> ?/
> ?&electrons
> ??? diagonalization = 'david'
> ??? conv_thr =? 1.0d-9
> ??? mixing_beta = 0.7
> ?/
> ?&ions
> ?/
> ?&cell
> ?/
> ATOMIC_SPECIES
> ?Ba? 137.327?? Ba.pbe-nsp-van.UPF
> ?Ti?? 47.867?? Ti.pbe-sp-van_ak.UPF
> ?O??? 15.9994? O.pbe-van_ak.UPF
> ATOMIC_POSITIONS (alat)
> Ba? 0.0? 0.0? 0.0
> Ti? 0.5? 0.5? 0.5
> O? 0.0? 0.5? 0.5
> O? 0.5? 0.0? 0.5
> O? 0.5? 0.5? 0.0
> K_POINTS {automatic}
> ?8 8 8? 1 1 1
> Thanking you,
> Yours sincerely,
> Suza W
> PhD Student
> Department of Materials Science
> Bangalore
> ___
> 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:
http://pwscf.org/pipermail/pw_forum/attachments/2030/c6ce41b6/attachment-0002.html
[Pw_forum] Pseudopotential for Terbium in upf file
Thank you ,I will revise the input file and try it again. Chengyang Li Department of Physics Western Michigan University - Original Message - > From: "Emine Kucukbenli" > To: "pw forum" > Sent: Thursday, September 8, 2011 3:06:14 PM > Subject: Re: [Pw_forum] Pseudopotential for Terbium in upf file > Chengyang Li, > Xe already has 5s orbital occupied. > emine kucukbenli, phd student, sissa , italy > > > Quoting Chengyang Li : > > > I have written an input file and wanted to execute with ld1.x, but I > > always meet an error ,it said " wavefunction 5S found too many > > times". &input title='Tb' zed=65. rel=1, config='[Xe] 4f9 5S2.0 > > 5p6.0 6s2.0' iswitch=3, dft='PBE' / &inputp lloc=0, pseudotype=3, > > file_pseudopw='Tb.pbe-rrkjus.UPF', author='CHENG' / 4 4F 4 3 9.00 > > 0.00 2.40 2.40 1 5S 1 0 2.00 0.00 2.20 2.20 1 5P 2 1 6.00 0.00 2.00 > > 2.00 1 6S 1 0 2.00 0.00 2.20 2.20 1 > > %% > > from el_config : error # 13 wavefunction 5S found too many times > > %% > > Does anyone know where is my fault? Thank you. Chengyang Li > > Department of Physics Western Michigan Uniersity - Original > > Message > > - > >> From: "GAO Zhe" > >> To: "PWSCF Forum" > >> Sent: Wednesday, September 7, 2011 9:00:04 PM > >> Subject: Re: [Pw_forum] Pseudopotential for Terbium in upf file > >> You can try to generate Tb's UPF PP by ld1.x, or transfer from > >> CASTEP's PP file to UPF by usp2upf, which can be downloaded from > >> http://www2.tcm.phy.cam.ac.uk/onetep/Main/Utilities. > >> -- > >> GAO Zhe > >> CMC Lab, MSE, SNU, Seoul, S.Korea > >> At 2011-09-08 05:14:53,"Chengyang Li" > >> wrote: > >> >Dear Users > >> > > >> > > >> >I'm trying to find the pseudopotential for Terbium but it seems > >> >like > >> >there is no upf file about Terbium. Does any one can share the > >> >codes > >> >or give me some advice? Thank you. > >> > > >> > > >> > > >> > > >> >Chengyang Li > >> > > >> >Department of Physics > >> >Western Michigan Univerisity > >> > > >> >___ > >> >Pw_forum mailing list > >> >Pw_forum at pwscf.org > >> >http://www.democritos.it/mailman/listinfo/pw_forum > >> ___ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > SISSA Webmail https://webmail.sissa.it/ > Powered by Horde http://www.horde.org/ > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
[Pw_forum] Pseudopotential for Terbium in upf file
I have written an input file and wanted to execute with ld1.x, but I always meet an error ,it said " wavefunction 5S found too many times". &input title='Tb' zed=65. rel=1, config='[Xe] 4f9 5S2.0 5p6.0 6s2.0' iswitch=3, dft='PBE' / &inputp lloc=0, pseudotype=3, file_pseudopw='Tb.pbe-rrkjus.UPF', author='CHENG' / 4 4F 4 3 9.00 0.00 2.40 2.40 1 5S 1 0 2.00 0.00 2.20 2.20 1 5P 2 1 6.00 0.00 2.00 2.00 1 6S 1 0 2.00 0.00 2.20 2.20 1 %% from el_config : error # 13 wavefunction 5S found too many times %%%%%%%%%% Does anyone know where is my fault? Thank you. Chengyang Li Department of Physics Western Michigan Uniersity - Original Message - > From: "GAO Zhe" > To: "PWSCF Forum" > Sent: Wednesday, September 7, 2011 9:00:04 PM > Subject: Re: [Pw_forum] Pseudopotential for Terbium in upf file > You can try to generate Tb's UPF PP by ld1.x, or transfer from > CASTEP's PP file to UPF by usp2upf, which can be downloaded from > http://www2.tcm.phy.cam.ac.uk/onetep/Main/Utilities. > -- > GAO Zhe > CMC Lab, MSE, SNU, Seoul, S.Korea > At 2011-09-08 05:14:53,"Chengyang Li" wrote: > >Dear Users > > > > > >I'm trying to find the pseudopotential for Terbium but it seems like > >there is no upf file about Terbium. Does any one can share the codes > >or give me some advice? Thank you. > > > > > > > > > >Chengyang Li > > > >Department of Physics > >Western Michigan Univerisity > > > >___ > >Pw_forum mailing list > >Pw_forum at pwscf.org > >http://www.democritos.it/mailman/listinfo/pw_forum > ___ > 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: http://www.democritos.it/pipermail/pw_forum/attachments/20110908/7738128b/attachment.htm
[Pw_forum] Pseudopotential for Terbium in upf file
Dear Users I'm trying to find the pseudopotential for Terbium but it seems like there is no upf file about Terbium. Does any one can share the codes or give me some advice? Thank you. Chengyang Li Department of Physics Western Michigan Univerisity
