[Wien] Fwd: problem with display of SCF results with Wi2ek version 8
Respected Group Members I am running wien version 8 on a machine of type Dell Core I5 Desktop with operating system FEDORA17 (64 BIT) , fortran compiler intel_fortran_composer_xe_2011_lin. The purpose of my calculations is to get quantity ELECTRON DENSITY (ED) and DOS. I have completed SCF but when i try to get ED DOS then the plots do not appear.what does happen there, i have attached it herewith the mail. please see the attachment. even though i have installed gnuplot with command yum install gnuplot. Also when i run SCF with 11 version then it works but i want to use 8 version as i have some problems with version 11. Please help me in this regard. In advance, thanks a lot. Kind Regards M. Sajjad -- next part -- A non-text attachment was scrubbed... Name: Screenshot at 2012-08-15 02_47_03.png Type: image/png Size: 16101 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120827/2280cee3/attachment-0001.png
[Wien] Fwd: problem with display of SCF results with Wi2ek version 8
Some graphics options of old versions of WIEN2k are not compatible with new gnuplot versions. There were several posts on the mailing list describing these problems. Am 27.08.2012 06:03, schrieb Muhammad Sajjad: Respected Group Members I am running wien version 8 on a machine of type Dell Core I5 Desktop with operating system FEDORA17 (64 BIT) , fortran compiler intel_fortran_composer_xe_2011_lin. The purpose of my calculations is to get quantity ELECTRON DENSITY (ED) and DOS. I have completed SCF but when i try to get ED DOS then the plots do not appear.what does happen there, i have attached it herewith the mail. please see the attachment. even though i have installed gnuplot with command yum install gnuplot. Also when i run SCF with 11 version then it works but i want to use 8 version as i have some problems with version 11. Please help me in this regard. In advance, thanks a lot. Kind Regards M. Sajjad ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] siteconfig MPI_REMOTE
Agreed. I'll work through it. Also hfpara does not have the ssh/rsh-setting in. Am 24.08.2012 22:04, schrieb Gavin Abo: I'm confused about the parallel setup behavior of the Wien2k 12.1 siteconfig_lapw script. The message in siteconfig seems to indicate that if y is used for shared memory, then MPI_REMOTE = 0 (which can only be changed by editing the parallel_options file directly). However, the script gives a prompt to input whether the user wants to use 0 or 1. If the user presses enter without giving input, it outputs MPI_REMOTE = . On the other hand, MPI_REMOTE = 1 is the output in parallel_options regardless if 0 or 1 is used as input along with some possibly unwanted quotation marks. The mpi-2 message suggests but does not imply that MPI_REMOTE = 0 is the default (when no input is given), but MPI_REMOTE = 1 is the default in the script. I believe the prompt to select MPI_REMOTE = 0 or 1 is useful when n is used for shared memory. However, the script always sets MPI_REMOTE = 1. The relevant sections of code should be between lines 852-873. So the Wien2k developers may want to check if the script is performing as intended. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] eigenvectors storage
Dear all, We are doing quite big SCF calculations that involve the storage of large files that contain eigenvectors. But we only need the electronic bands. We would like to know if the eigenvector files are used from one scf step to the next or if the vectors are stored in memory. If they are stored in memory, is it possible to tell the program not to dump the eigenvectors on the disk? Thank you in advance, Best regards Pascal -- Pascal Boulet, PhD, computational chemist Aix-Marseille Universit? Laboratoire MADIREL Avenue Normandie-Niemen 13397 Marseille Cedex 20 France ** Tel. (+33) (0)413.55.18.10 Fax. (+33) (0)413.55.18.50 ** pascal.boulet at univ-amu.fr ** https://sites.google.com/a/univ-provence.fr/pb-comput-chem %%
[Wien] eigenvectors storage
No, this is not possible (if the vectors are so big that you cannot store them on disk, you cannot store them in memory either). You can use $SCRATCH (a temporary filesystem if this is available on your machine). And you can reduce Emax (last line in case.in1), so that less eigenvalues are stored, which makes the vector file also smaller. But beware: if Emax is too small, you may not have enough eigenvalues to get all your electrons into some bands, and iterative diag. does not work either. Am 27.08.2012 11:13, schrieb pascal boulet: Dear all, We are doing quite big SCF calculations that involve the storage of large files that contain eigenvectors. But we only need the electronic bands. We would like to know if the eigenvector files are used from one scf step to the next or if the vectors are stored in memory. If they are stored in memory, is it possible to tell the program not to dump the eigenvectors on the disk? Thank you in advance, Best regards Pascal -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] eigenvectors storage
All right, thank you for your pompt reply. Pascal On 27/08/2012 12:19, Peter Blaha wrote: No, this is not possible (if the vectors are so big that you cannot store them on disk, you cannot store them in memory either). You can use $SCRATCH (a temporary filesystem if this is available on your machine). And you can reduce Emax (last line in case.in1), so that less eigenvalues are stored, which makes the vector file also smaller. But beware: if Emax is too small, you may not have enough eigenvalues to get all your electrons into some bands, and iterative diag. does not work either. Am 27.08.2012 11:13, schrieb pascal boulet: Dear all, We are doing quite big SCF calculations that involve the storage of large files that contain eigenvectors. But we only need the electronic bands. We would like to know if the eigenvector files are used from one scf step to the next or if the vectors are stored in memory. If they are stored in memory, is it possible to tell the program not to dump the eigenvectors on the disk? Thank you in advance, Best regards Pascal -- Pascal Boulet, PhD, computational chemist Aix-Marseille Universit? Laboratoire MADIREL Avenue Normandie-Niemen 13397 Marseille Cedex 20 France ** Tel. (+33) (0)413.55.18.10 Fax. (+33) (0)413.55.18.50 ** pascal.boulet at univ-amu.fr ** https://sites.google.com/a/univ-provence.fr/pb-comput-chem %%
[Wien] Error in (x joint) calculating optical properties.
Respected Wien2k Users, Kindly see this error message and suggest me some solution. I am using wien2k version 11 in Work station T7500 with 4 processors in parallel computation. 'JOINT' -? can't open unit: 23?? ?'JOINT' -? filename: LDA.symmat1 ?'JOINT' -? status: OLD? form: FORMATTED?? Best wishesMasood -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120827/3c590a0e/attachment.htm
[Wien] Thin film calculations using wien2k Reg.
Dear all, So far, we are dealing with bulk material (crystalline solids) properties such as electronic structure and optical properties using wien2k. Now, we are trying to calculate same properties for thin films. As a first step, we need to generate case.struct for the thin film. For this, we have searched in wien2k forum to do these kind of calculations, we didn't find any tutorial type input for thin film structure file. As a beginners, We need some basic guidelines to build the thin film structure file. So, We are requesting some one to provide the preliminary details to do so. What are all the changes in structure file from bulk to thin films ???* * Thanks in advance Regards KONDAL -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120827/58dab338/attachment.htm
[Wien] Error in (x joint) calculating optical properties.
Use Wien2k 12.1 with the fixes or see: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-July/017282.html On 8/27/2012 6:27 AM, Masood Yousaf wrote: Respected Wien2k Users, Kindly see this error message and suggest me some solution. I am using wien2k version 11 in Work station T7500 with 4 processors in parallel computation. 'JOINT' - can't open unit: 23 'JOINT' - filename: LDA.symmat1 'JOINT' - status: OLD form: FORMATTED Best wishes Masood ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120827/24932e76/attachment.htm
[Wien] Error in (x joint) calculating optical properties.
Thank you Sir, Your attached Thread propose the fallowing solution. You could create a blank Fe.symmat1up and rerun x joint for the time being Would you explain how to creat this blank Fe.symmat1and where to put this ? I am new in this area so kindly eleborate it .?? Your's Affectionately Masood From: Gavin Abo gsabo at crimson.ua.edu To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Monday, August 27, 2012 11:06 PM Subject: Re: [Wien] Error in (x joint) calculating optical properties. Use Wien2k 12.1 with the fixes or see: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-July/017282.html On 8/27/2012 6:27 AM, Masood Yousaf wrote: Respected Wien2k Users, Kindly see this error message and suggest me some solution. I am using wien2k version 11 in Work station T7500 with 4 processors in parallel computation. 'JOINT' -? can't open unit: 23?? ?'JOINT' -? filename: LDA.symmat1 ?'JOINT' -? status: OLD? form: FORMATTED?? Best wishes Masood ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120827/1ccd81c5/attachment.htm
[Wien] Error in (x joint) calculating optical properties.
They should be created in your case folder, which seems to be called LDA. In the LDA folder in a terminal, *touch LDA.symmat1 touch LDA.symmat2* will create the blank files. However, the fixed x_lapw script (and opticpara_lapw script) in the thread are the recommended solution. On 8/27/2012 9:27 AM, Masood Yousaf wrote: Thank you Sir, Your attached Thread propose the fallowing solution. /You could create a blank Fe.symmat1up and rerun x joint for the time being / Would you explain how to creat this blank Fe.symmat1/and where to put this ? /I am new in this area so kindly eleborate it . / / Your's Affectionately Masood *From:* Gavin Abo gsabo at crimson.ua.edu *To:* A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at *Sent:* Monday, August 27, 2012 11:06 PM *Subject:* Re: [Wien] Error in (x joint) calculating optical properties. Use Wien2k 12.1 with the fixes or see: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-July/017282.html On 8/27/2012 6:27 AM, Masood Yousaf wrote: Respected Wien2k Users, Kindly see this error message and suggest me some solution. I am using wien2k version 11 in Work station T7500 with 4 processors in parallel computation. 'JOINT' - can't open unit: 23 'JOINT' - filename: LDA.symmat1 'JOINT' - status: OLD form: FORMATTED Best wishes Masood ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120827/8722a306/attachment.htm
[Wien] Error in (x joint) calculating optical properties.
Respected Gavin Sorry for bothering again. In my Case folder there is no such file LDA.symmat1 or LDA.symmat2. By touch? you mean just click on the file ? There are similar 9 files which are LDA.symmat LDA.symmat_11 LDA.symmat_12 LDA.symmat_21 LDA.symmat_31 LDA.symmat_32 LDA.symmat_41 LDA.symmat_42 Best wishesMasood From: Gavin Abo gsabo at crimson.ua.edu To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Tuesday, August 28, 2012 12:02 AM Subject: Re: [Wien] Error in (x joint) calculating optical properties. They should be created in your case folder, which seems to be called LDA. In the LDA folder in a terminal, touch LDA.symmat1 touch LDA.symmat2? will create the blank files. However, the fixed x_lapw script (and opticpara_lapw script) in the thread are the recommended solution. On 8/27/2012 9:27 AM, Masood Yousaf wrote: Thank you Sir, Your attached Thread propose the fallowing solution. You could create a blank Fe.symmat1up and rerun x joint for the time being Would you explain how to creat this blank Fe.symmat1and where to put this ? I am new in this area so kindly eleborate it .?? Your's Affectionately Masood From: Gavin Abo gsabo at crimson.ua.edu To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Monday, August 27, 2012 11:06 PM Subject: Re: [Wien] Error in (x joint) calculating optical properties. Use Wien2k 12.1 with the fixes or see: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-July/017282.html On 8/27/2012 6:27 AM, Masood Yousaf wrote: Respected Wien2k Users, Kindly see this error message and suggest me some solution. I am using wien2k version 11 in Work station T7500 with 4 processors in parallel computation. 'JOINT' -? can't open unit: 23?? ?'JOINT' -? filename: LDA.symmat1 ?'JOINT' -? status: OLD? form: FORMATTED?? Best wishes Masood ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120827/db48b6b1/attachment.htm
[Wien] Problems with mpi for Wien12.1
One suggestion: comment out the line towards the top of lapw0.F call W2kinit You should get a more human readable error message. As an addendum, was fftw3 compiled with mpiifort? I assume from your email that it was, just checking. N.B., there is a small chance that this will hang your computer. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120827/c3477afc/attachment.htm
