[Wien] charge density analysis
Hi! there, I am doing some calculations about Fe2+. The DOS plot indicates the spin down channel is full-filled by five d-electrons and the spin up channel is occupied by the sixth one. The charge density has been drawn by Xcrysden. In my opinion, the spin down channel should be a perfect ball since it has five d-electrons. In fact, as in the attached file(the unit cell is not give because the size is too large to be uploaded), it does not. In the calculation, the density flag is SCF density, spin flag is spin density, the Norm flag is valence density and Debug Flag is no debug. Did I misunderstand something? Any suggestions would be appreciated. Thanks very much! WANG jing wangjingj...@ciac.jl.cn 2013-06-04 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Segmentation fault error in LAPW0
Dear Wien2k users, I have Wien2k 12.1 installed on i7 8-core with OS Red Hat Linux 5.0. (ifort 12.1 compiler l_fcompxe_2011.10.319. For using Wien in parallel, I employed openmpi_1.4.5 along with fftw_3.3.3 and scalapack 2.0.2) Potentials other than mBJ yield fine results without any problem. But with mBJ, I am getting the following error in the first cycle of scf: LAPW0 END forrtl: severe (174): SIGSEGV, segmentation fault occurred ImagePCRoutineLine Source lapw0 0805558B c3fft_1_119 fftpack_helpers.f lapw008060D5D fftpack_mp_c3fft_ 397 fft_modules.F lapw0 080CE27C vresp_ 106 vresp.F lapw0 080E23FA xcpot3_ 147 xcpot3.F lapw0 080A136A MAIN__ 1935 lapw0.F lapw0 08053D94 Unknown Unknown Unknown libc.so.00094FDEC Unknown Unknown Unknown lapw0 08053CB1 Unknown Unknown Unknown stop error As suggested in an earlier Wien2k mail, I edited SRC_lapw0/fft_modules.f and SRC_lapw0/vresp.f files but got the same error again. (I used this patch http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-November/017911.html ) Help needed for this problem! regards, Ushma Ahuja Faculty of Engineering M .L. Sukhadia University, Udaipur India ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] dstart error
Dear all, I make a surface Fe(100) using Structgen, During the initilization its shows following error DSTART - Error 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w I also attached here structure file Following comand I use to make surface s=loadstruct(Fe.struct) s1=makeprimitive (s); n=[1 0 0]; s2=makesurface (s1,n,0,30,26); savestruct (s2, Fe1.struct) Thanks Regards Vishal Jain dstart.error Description: Binary data Fe1.struct Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] charge density analysis
In a spin-polarized calculation, both, the spin-up and the spin-dn densities are used when runningx lapw5 -up/dn. Depending on the flag ADD or SUB it will then calculate: up +/- dn-density (or dn +/- up), and this is of course NOT spherical symmetric for an Fe2+ ion. You can mv case.clmvaldn case.clmvaldn_saveand then x lapw5 -up will plot solely the spin-up density. On 06/04/2013 08:03 AM, 王静 wrote: Hi! there, I am doing some calculations about Fe2+. The DOS plot indicates the spin down channel is full-filled by five d-electrons and the spin up channel is occupied by the sixth one. The charge density has been drawn by Xcrysden. In my opinion, the spin down channel should be a perfect ball since it has five d-electrons. In fact, as in the attached file(the unit cell is not give because the size is too large to be uploaded), it does not. In the calculation, the density flag is SCF density, spin flag is spin density, the Norm flag is valence density and Debug Flag is no debug. Did I misunderstand something? Any suggestions would be appreciated. Thanks very much! WANG jing wangjingj...@ciac.jl.cn 2013-06-04 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] dstart error
Instead of makeprimitive, use makeconventional(s) And please: view the resulting structure On 06/04/2013 08:25 AM, vishal jain wrote: I make a surface Fe(100) using Structgen, Following comand I use to make surface s=loadstruct(Fe.struct) s1=makeprimitive (s); n=[1 0 0]; s2=makesurface (s1,n,0,30,26); savestruct (s2, Fe1.struct) -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] dstart error
Dear Sir, As per your suggestion i use make conventional(s) but showing same error I attached here both error file and structure file Thanks Regards Vishal Jain On Tue, Jun 4, 2013 at 1:05 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: Instead of makeprimitive, use makeconventional(s) And please: view the resulting structure On 06/04/2013 08:25 AM, vishal jain wrote: I make a surface Fe(100) using Structgen, Following comand I use to make surface s=loadstruct(Fe.struct) s1=makeprimitive (s); n=[1 0 0]; s2=makesurface (s1,n,0,30,26); savestruct (s2, Fe1.struct) -- P.Blaha --**--** -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/** theochem/ http://info.tuwien.ac.at/theochem/ --**--** -- __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html dstart.error Description: Binary data Fe1.struct Description: Binary data attachment: Fe1.png___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] dstart error
Ok. you have at least a Fe(100) surface. Now you have to read what init_lapw tells you and have to act correspondingly. The problem is not in the dstart step, but previously! sgroup writes a new struct file for you and you should accept it ! If not, symmetry complains and you get big error/warning messages that you should shift the origin. While one can sometimes neglect the changes from sgroup (but not this time), you can never neglect warnings/errors in symmetry !! On 06/04/2013 10:15 AM, vishal jain wrote: Dear Sir, As per your suggestion i use make conventional(s) but showing same error I attached here both error file and structure file Thanks Regards Vishal Jain On Tue, Jun 4, 2013 at 1:05 PM, Peter Blaha pbl...@theochem.tuwien.ac.at mailto:pbl...@theochem.tuwien.ac.at wrote: Instead of makeprimitive, use makeconventional(s) And please: view the resulting structure On 06/04/2013 08:25 AM, vishal jain wrote: I make a surface Fe(100) using Structgen, Following comand I use to make surface s=loadstruct(Fe.struct) s1=makeprimitive (s); n=[1 0 0]; s2=makesurface (s1,n,0,30,26); savestruct (s2, Fe1.struct) -- P.Blaha --__--__-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 tel:%2B43-1-58801-165300 FAX: +43-1-58801-165982 tel:%2B43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at mailto:bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/__theochem/ http://info.tuwien.ac.at/theochem/ --__--__-- _ Wien mailing list w...@zeus.theochem.tuwien.ac.__at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] scp error
Hi, I'm working on a cluster 8 quadcore nodes. Nodes are called n001, n002, n003, n004... I use torque PBS queue system. When I submit a job using a bash file, the default directory is always my home directory. Therefore, at the beginning of my bash file, I always add a line 'cd /home/my_username/wien2k/case'. This works for scf calculations. However, when I use x lapw2 -qtl -band -p to calculate the band structure or x lapw2 -qtl -p to calculate the DOS, I always encounter the following error message: scp: .//case.vector_1 not found scp: .//case.vector_2 not found ... It seems scp is looking for case.vector_1 in my home directory rather than my working directory, even though I've added the line 'cd /home/my_username/case' in my bash file. This problem only occurs with using x lapw2 -qtl -p. I used to do scf calculation in serial and then use x lapw2 -qtl. But I'm wondering whether there is a workaround. Thanks. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] scp error
Hello, Is this maybe because the $SCRATCH variable points to your home directory? Maybe try pointing it to your dir if that is viable. export SCRATCH=/home/my_username/wien2k/case Good luck, Michael Sluydts Op 4/06/2013 11:19, Yundi Quan schreef: Hi, I'm working on a cluster 8 quadcore nodes. Nodes are called n001, n002, n003, n004... I use torque PBS queue system. When I submit a job using a bash file, the default directory is always my home directory. Therefore, at the beginning of my bash file, I always add a line 'cd /home/my_username/wien2k/case'. This works for scf calculations. However, when I use x lapw2 -qtl -band -p to calculate the band structure or x lapw2 -qtl -p to calculate the DOS, I always encounter the following error message: scp: .//case.vector_1 not found scp: .//case.vector_2 not found ... It seems scp is looking for case.vector_1 in my home directory rather than my working directory, even though I've added the line 'cd /home/my_username/case' in my bash file. This problem only occurs with using x lapw2 -qtl -p. I used to do scf calculation in serial and then use x lapw2 -qtl. But I'm wondering whether there is a workaround. Thanks. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] scp error
This looks like to be an issue with the SCRATCH variable. The case.vector* files are stored as $SCRATCH/case.vector*. Check on your system how you set this variable (echo $SCRATCH). If your .bashrc got messed up, it might even have a different value in an interactive/noninteractive session. in lapw2*.def, you can see the full path of the vector files -- the string before case.vector* is the value of SCRATCH that was used during the scf cycle. Stefaan On 4/06/2013 11:19, Yundi Quan wrote: Hi, I'm working on a cluster 8 quadcore nodes. Nodes are called n001, n002, n003, n004... I use torque PBS queue system. When I submit a job using a bash file, the default directory is always my home directory. Therefore, at the beginning of my bash file, I always add a line 'cd /home/my_username/wien2k/case'. This works for scf calculations. However, when I use x lapw2 -qtl -band -p to calculate the band structure or x lapw2 -qtl -p to calculate the DOS, I always encounter the following error message: scp: .//case.vector_1 not found scp: .//case.vector_2 not found ... It seems scp is looking for case.vector_1 in my home directory rather than my working directory, even though I've added the line 'cd /home/my_username/case' in my bash file. This problem only occurs with using x lapw2 -qtl -p. I used to do scf calculation in serial and then use x lapw2 -qtl. But I'm wondering whether there is a workaround. Thanks. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] dstart error
04.06.2013 10:25, vishal jain wrote: I make a surface Fe(100) using Structgen, During the initilization its shows following error DSTART - Error 'DSTART' - can't open unit: 15 'DSTART' -filename: Fe1.in2c Dear Vishal Jain, I see that both struct files attached have inversion symmetry but the error is about in2c file. Maybe there occasionally appeared the complex-calculation mark in w2web? So, make the calculation with inversion: remove this mark if it exists in w2web, and change session information Best regards Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax) E-mail: l...@ftiudm.ru lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] scp error
Thank Stefaan and Michael for your prompt replies. My $SCRATCH file is set to ./ in the .bashrc file. I forgot to mention that I used x lapw2 -qtl -p -it rather than x lapw2 -qtl -p. The option -it tells WIEN2k to use iterative diagonalization, which should not be a problem. In uplapw2_1.def, it says that 10,'./case.vectorup_1', 'unknown','unformatted',9000 I think this line tells lapw2 where to find the vector. But again, ./ seems to mean my home directory rather than my working directory. I tried making a new scratch directory and set the $SCRATCH to that directory as suggested by Michael. I hope it works. Yundi On Tue, Jun 4, 2013 at 2:34 AM, Yundi Quan yq...@ucdavis.edu wrote: -- Forwarded message -- From: Yundi Quan quanyu...@gmail.com Date: Tue, Jun 4, 2013 at 2:19 AM Subject: [Wien] scp error To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Hi, I'm working on a cluster 8 quadcore nodes. Nodes are called n001, n002, n003, n004... I use torque PBS queue system. When I submit a job using a bash file, the default directory is always my home directory. Therefore, at the beginning of my bash file, I always add a line 'cd /home/my_username/wien2k/case'. This works for scf calculations. However, when I use x lapw2 -qtl -band -p to calculate the band structure or x lapw2 -qtl -p to calculate the DOS, I always encounter the following error message: scp: .//case.vector_1 not found scp: .//case.vector_2 not found ... It seems scp is looking for case.vector_1 in my home directory rather than my working directory, even though I've added the line 'cd /home/my_username/case' in my bash file. This problem only occurs with using x lapw2 -qtl -p. I used to do scf calculation in serial and then use x lapw2 -qtl. But I'm wondering whether there is a workaround. Thanks. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] dstart error
Thank you Sir, On Tue, Jun 4, 2013 at 2:40 PM, Lyudmila Dobysheva lyuk...@mail.ru wrote: 04.06.2013 10:25, vishal jain wrote: I make a surface Fe(100) using Structgen, During the initilization its shows following error DSTART - Error 'DSTART' - can't open unit: 15 'DSTART' -filename: Fe1.in2c Dear Vishal Jain, I see that both struct files attached have inversion symmetry but the error is about in2c file. Maybe there occasionally appeared the complex-calculation mark in w2web? So, make the calculation with inversion: remove this mark if it exists in w2web, and change session information Best regards Lyudmila Dobysheva --**--**-- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA --**--**-- Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax) E-mail: l...@ftiudm.ru lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/**view/25/103/lang,english/http://fti.udm.ru/content/view/25/103/lang,english/ --**--**-- __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Spin-polarization in ELNES calculations
Dear Wien2k users, Could anyone please explain to me the role of spin in ELNES calculations? In particular, suppose I am trying to get ELNES of ferromagnetic or antiferromagnetic compounds consisting of two sublattices, one out of which is non-magnetic (CrN, in the initialisation phase I set up/dn spins on Cr, and no magnetic moment on N atoms). I am interested in both Cr L2,3 edge and N K edge. Many thanks in advance for your help, David -- Dr. David Holec Dept. of Physical Metallurgy and Materials Testing Montanuniversität Leoben Franz-Josef-Strasse 18 A-8700 Leoben Austria tel. +43-(0)3842-4024211 fax. +43-(0)3842-4024202 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] scp error
-it does not have an effect for lapw2 since there is no diagonalization. The problem is most likely that you need a proper .processes file to run x lapw2 -p. Most PBS-scripts create only .machines and run_lapw will then generate later on .processes. My suggestion: First check if you have the vector files in case: cd /home/my_username/wien2k/case ls -alsrt *vector* If they look ok (size and date !!!) use join_vectorfiles to combine them to a single non-parallel vector and then submit x lapw2 -qtl (without -p) Note: in QTL-mode, lapw2 always runs only on a single core and the -p option is only used to let the code know about the parallel vector files. On 06/04/2013 12:06 PM, Yundi Quan wrote: Thank Stefaan and Michael for your prompt replies. My $SCRATCH file is set to ./ in the .bashrc file. I forgot to mention that I used x lapw2 -qtl -p -it rather than x lapw2 -qtl -p. The option -it tells WIEN2k to use iterative diagonalization, which should not be a problem. In uplapw2_1.def, it says that 10,'./case.vectorup_1', 'unknown','unformatted',9000 I think this line tells lapw2 where to find the vector. But again, ./ seems to mean my home directory rather than my working directory. I tried making a new scratch directory and set the $SCRATCH to that directory as suggested by Michael. I hope it works. Yundi On Tue, Jun 4, 2013 at 2:34 AM, Yundi Quan yq...@ucdavis.edu wrote: -- Forwarded message -- From: Yundi Quan quanyu...@gmail.com Date: Tue, Jun 4, 2013 at 2:19 AM Subject: [Wien] scp error To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Hi, I'm working on a cluster 8 quadcore nodes. Nodes are called n001, n002, n003, n004... I use torque PBS queue system. When I submit a job using a bash file, the default directory is always my home directory. Therefore, at the beginning of my bash file, I always add a line 'cd '. This works for scf calculations. However, when I use x lapw2 -qtl -band -p to calculate the band structure or x lapw2 -qtl -p to calculate the DOS, I always encounter the following error message: scp: .//case.vector_1 not found scp: .//case.vector_2 not found ... It seems scp is looking for case.vector_1 in my home directory rather than my working directory, even though I've added the line 'cd /home/my_username/case' in my bash file. This problem only occurs with using x lapw2 -qtl -p. I used to do scf calculation in serial and then use x lapw2 -qtl. But I'm wondering whether there is a workaround. Thanks. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Spin-polarization in ELNES calculations
You just have to run it for spin-up AND dn and sum up the results. It has nothing to do whether you set N as non-magnetic or not, only the final scf-results are important and also the N-p DOS could be (slightly) different for spin-up and dn. PS: ELNES does not know about spin-orbit coupling and L2 vs. L3. On 06/04/2013 12:30 PM, David Holec wrote: Dear Wien2k users, Could anyone please explain to me the role of spin in ELNES calculations? In particular, suppose I am trying to get ELNES of ferromagnetic or antiferromagnetic compounds consisting of two sublattices, one out of which is non-magnetic (CrN, in the initialisation phase I set up/dn spins on Cr, and no magnetic moment on N atoms). I am interested in both Cr L2,3 edge and N K edge. Many thanks in advance for your help, David -- Dr. David Holec Dept. of Physical Metallurgy and Materials Testing Montanuniversität Leoben Franz-Josef-Strasse 18 A-8700 Leoben Austria tel. +43-(0)3842-4024211 fax. +43-(0)3842-4024202 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Spin-polarization in ELNES calculations
Thanks Peter for your prompt response, this is very helpful and clarifies my confusion ;-) David -- Dr. David Holec Dept. of Physical Metallurgy and Materials Testing Montanuniversität Leoben Franz-Josef-Strasse 18 A-8700 Leoben Austria tel. +43-(0)3842-4024211 fax. +43-(0)3842-4024202 On 4 June 2013 14:16, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: You just have to run it for spin-up AND dn and sum up the results. It has nothing to do whether you set N as non-magnetic or not, only the final scf-results are important and also the N-p DOS could be (slightly) different for spin-up and dn. PS: ELNES does not know about spin-orbit coupling and L2 vs. L3. On 06/04/2013 12:30 PM, David Holec wrote: Dear Wien2k users, Could anyone please explain to me the role of spin in ELNES calculations? In particular, suppose I am trying to get ELNES of ferromagnetic or antiferromagnetic compounds consisting of two sublattices, one out of which is non-magnetic (CrN, in the initialisation phase I set up/dn spins on Cr, and no magnetic moment on N atoms). I am interested in both Cr L2,3 edge and N K edge. Many thanks in advance for your help, David -- Dr. David Holec Dept. of Physical Metallurgy and Materials Testing Montanuniversität Leoben Franz-Josef-Strasse 18 A-8700 Leoben Austria tel. +43-(0)3842-4024211 fax. +43-(0)3842-4024202 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] scp error
Let me add a couple of clarifications to what Peter suggested, since I often get caught by the .process and .process2 files. I just did a quick search of the UG and they do not appear to be described (suggestion to Peter to add). Their format is somewhat self explanatory (although they do not seem to be constructed to be very human readable, i.e. no comments on the right.) The shell scripts create these files during a -p run so, for instance, lapw2 can run in parallel on the same nodes that lapw1 used and therefore SCRATCH and other files which might only be in temporary storage are consistent. When you run under PBS or several other similar job control codes which nodes you use are dynamically allocated and are then stored within these files. If you now run a second job or interactive task to do some analysis you are likely to have a different set of nodes allocated to you which can then create problems. If you are running interactively you can adjust these files for the nodes that you have. Alternatively you can do a single -p pass although unfortunately -it might switch to non-iterative because the setup uses the .process file to cp the old vector file. I suspect that it may be too hard to construct a shell script (or csh) to set these up properly for a given .machines file by extracting the relevant section from lapw1para, perhaps a good mini project for someone. On Tue, Jun 4, 2013 at 7:04 AM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: -it does not have an effect for lapw2 since there is no diagonalization. The problem is most likely that you need a proper .processes file to run x lapw2 -p. Most PBS-scripts create only .machines and run_lapw will then generate later on .processes. My suggestion: First check if you have the vector files in case: cd /home/my_username/wien2k/case ls -alsrt *vector* If they look ok (size and date !!!) use join_vectorfiles to combine them to a single non-parallel vector and then submit x lapw2 -qtl (without -p) Note: in QTL-mode, lapw2 always runs only on a single core and the -p option is only used to let the code know about the parallel vector files. On 06/04/2013 12:06 PM, Yundi Quan wrote: Thank Stefaan and Michael for your prompt replies. My $SCRATCH file is set to ./ in the .bashrc file. I forgot to mention that I used x lapw2 -qtl -p -it rather than x lapw2 -qtl -p. The option -it tells WIEN2k to use iterative diagonalization, which should not be a problem. In uplapw2_1.def, it says that 10,'./case.vectorup_1', 'unknown','unformatted',9000 I think this line tells lapw2 where to find the vector. But again, ./ seems to mean my home directory rather than my working directory. I tried making a new scratch directory and set the $SCRATCH to that directory as suggested by Michael. I hope it works. Yundi On Tue, Jun 4, 2013 at 2:34 AM, Yundi Quan yq...@ucdavis.edu wrote: -- Forwarded message -- From: Yundi Quan quanyu...@gmail.com Date: Tue, Jun 4, 2013 at 2:19 AM Subject: [Wien] scp error To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Hi, I'm working on a cluster 8 quadcore nodes. Nodes are called n001, n002, n003, n004... I use torque PBS queue system. When I submit a job using a bash file, the default directory is always my home directory. Therefore, at the beginning of my bash file, I always add a line 'cd '. This works for scf calculations. However, when I use x lapw2 -qtl -band -p to calculate the band structure or x lapw2 -qtl -p to calculate the DOS, I always encounter the following error message: scp: .//case.vector_1 not found scp: .//case.vector_2 not found ... It seems scp is looking for case.vector_1 in my home directory rather than my working directory, even though I've added the line 'cd /home/my_username/case' in my bash file. This problem only occurs with using x lapw2 -qtl -p. I used to do scf calculation in serial and then use x lapw2 -qtl. But I'm wondering whether there is a workaround. Thanks. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
Re: [Wien] scp error
I guess I also have to add some clarifications, because there is no .process or .process2 file, For parallel calculations the main file of interest is .machines And this file is used by lapw0para and lapw1para as input. However, lapw1para produces .processes (because you may have more parallel jobs then specified in .machines (because of non-integer k-point/core ratio) and in particular because we allow explicitly to modify .machines during run_lapw (changing the parallelization by hand for the next iterations in case a machine is overloaded on a cluster). The following parallel scripts (lapwso, lapw2) therefore read from .processes (and not from .machines). (Also vec2old and vec2pratt need .processes and this may cause eventually problems, although if you change the number of cores ot use a non-local $SCRATCH, it cannot do -it at the very beginning anyway). This is (at least to some extend) documented in the UG (search eg. for processes). These are usually the only 2 files of interest for a user. There are no .process or .process2 files; and other .machineXX or .processesXX files are internal only. I'm sometimes using PBS-scripts which do generate .processes, but the easiest thing would be to add a flag to lapw1para, so that it does not execute lapw1, but just generates the .processes file. On 06/04/2013 02:42 PM, Laurence Marks wrote: Let me add a couple of clarifications to what Peter suggested, since I often get caught by the .process and .process2 files. I just did a quick search of the UG and they do not appear to be described (suggestion to Peter to add). Their format is somewhat self explanatory (although they do not seem to be constructed to be very human readable, i.e. no comments on the right.) The shell scripts create these files during a -p run so, for instance, lapw2 can run in parallel on the same nodes that lapw1 used and therefore SCRATCH and other files which might only be in temporary storage are consistent. When you run under PBS or several other similar job control codes which nodes you use are dynamically allocated and are then stored within these files. If you now run a second job or interactive task to do some analysis you are likely to have a different set of nodes allocated to you which can then create problems. If you are running interactively you can adjust these files for the nodes that you have. Alternatively you can do a single -p pass although unfortunately -it might switch to non-iterative because the setup uses the .process file to cp the old vector file. I suspect that it may be too hard to construct a shell script (or csh) to set these up properly for a given .machines file by extracting the relevant section from lapw1para, perhaps a good mini project for someone. On Tue, Jun 4, 2013 at 7:04 AM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: -it does not have an effect for lapw2 since there is no diagonalization. The problem is most likely that you need a proper .processes file to run x lapw2 -p. Most PBS-scripts create only .machines and run_lapw will then generate later on .processes. My suggestion: First check if you have the vector files in case: cd /home/my_username/wien2k/case ls -alsrt *vector* If they look ok (size and date !!!) use join_vectorfiles to combine them to a single non-parallel vector and then submit x lapw2 -qtl (without -p) Note: in QTL-mode, lapw2 always runs only on a single core and the -p option is only used to let the code know about the parallel vector files. On 06/04/2013 12:06 PM, Yundi Quan wrote: Thank Stefaan and Michael for your prompt replies. My $SCRATCH file is set to ./ in the .bashrc file. I forgot to mention that I used x lapw2 -qtl -p -it rather than x lapw2 -qtl -p. The option -it tells WIEN2k to use iterative diagonalization, which should not be a problem. In uplapw2_1.def, it says that 10,'./case.vectorup_1', 'unknown','unformatted',9000 I think this line tells lapw2 where to find the vector. But again, ./ seems to mean my home directory rather than my working directory. I tried making a new scratch directory and set the $SCRATCH to that directory as suggested by Michael. I hope it works. Yundi On Tue, Jun 4, 2013 at 2:34 AM, Yundi Quan yq...@ucdavis.edu wrote: -- Forwarded message -- From: Yundi Quan quanyu...@gmail.com Date: Tue, Jun 4, 2013 at 2:19 AM Subject: [Wien] scp error To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Hi, I'm working on a cluster 8 quadcore nodes. Nodes are called n001, n002, n003, n004... I use torque PBS queue system. When I submit a job using a bash file, the default directory is always my home directory. Therefore, at the beginning of my bash file, I always add a line 'cd '. This works for scf calculations. However, when I use x lapw2 -qtl -band -p to calculate the band structure or x lapw2 -qtl -p to calculate the DOS, I always encounter the following error message: scp:
Re: [Wien] scp error
To err is human, to make slly name/spelling errors takes a Prof. Yes, I should have written .processes etc, sorry. On Tue, Jun 4, 2013 at 9:08 AM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: I guess I also have to add some clarifications, because there is no .process or .process2 file, For parallel calculations the main file of interest is .machines And this file is used by lapw0para and lapw1para as input. However, lapw1para produces .processes (because you may have more parallel jobs then specified in .machines (because of non-integer k-point/core ratio) and in particular because we allow explicitly to modify .machines during run_lapw (changing the parallelization by hand for the next iterations in case a machine is overloaded on a cluster). The following parallel scripts (lapwso, lapw2) therefore read from .processes (and not from .machines). (Also vec2old and vec2pratt need .processes and this may cause eventually problems, although if you change the number of cores ot use a non-local $SCRATCH, it cannot do -it at the very beginning anyway). This is (at least to some extend) documented in the UG (search eg. for processes). These are usually the only 2 files of interest for a user. There are no .process or .process2 files; and other .machineXX or .processesXX files are internal only. I'm sometimes using PBS-scripts which do generate .processes, but the easiest thing would be to add a flag to lapw1para, so that it does not execute lapw1, but just generates the .processes file. On 06/04/2013 02:42 PM, Laurence Marks wrote: Let me add a couple of clarifications to what Peter suggested, since I often get caught by the .process and .process2 files. I just did a quick search of the UG and they do not appear to be described (suggestion to Peter to add). Their format is somewhat self explanatory (although they do not seem to be constructed to be very human readable, i.e. no comments on the right.) The shell scripts create these files during a -p run so, for instance, lapw2 can run in parallel on the same nodes that lapw1 used and therefore SCRATCH and other files which might only be in temporary storage are consistent. When you run under PBS or several other similar job control codes which nodes you use are dynamically allocated and are then stored within these files. If you now run a second job or interactive task to do some analysis you are likely to have a different set of nodes allocated to you which can then create problems. If you are running interactively you can adjust these files for the nodes that you have. Alternatively you can do a single -p pass although unfortunately -it might switch to non-iterative because the setup uses the .process file to cp the old vector file. I suspect that it may be too hard to construct a shell script (or csh) to set these up properly for a given .machines file by extracting the relevant section from lapw1para, perhaps a good mini project for someone. On Tue, Jun 4, 2013 at 7:04 AM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: -it does not have an effect for lapw2 since there is no diagonalization. The problem is most likely that you need a proper .processes file to run x lapw2 -p. Most PBS-scripts create only .machines and run_lapw will then generate later on .processes. My suggestion: First check if you have the vector files in case: cd /home/my_username/wien2k/case ls -alsrt *vector* If they look ok (size and date !!!) use join_vectorfiles to combine them to a single non-parallel vector and then submit x lapw2 -qtl (without -p) Note: in QTL-mode, lapw2 always runs only on a single core and the -p option is only used to let the code know about the parallel vector files. On 06/04/2013 12:06 PM, Yundi Quan wrote: Thank Stefaan and Michael for your prompt replies. My $SCRATCH file is set to ./ in the .bashrc file. I forgot to mention that I used x lapw2 -qtl -p -it rather than x lapw2 -qtl -p. The option -it tells WIEN2k to use iterative diagonalization, which should not be a problem. In uplapw2_1.def, it says that 10,'./case.vectorup_1', 'unknown','unformatted',9000 I think this line tells lapw2 where to find the vector. But again, ./ seems to mean my home directory rather than my working directory. I tried making a new scratch directory and set the $SCRATCH to that directory as suggested by Michael. I hope it works. Yundi On Tue, Jun 4, 2013 at 2:34 AM, Yundi Quan yq...@ucdavis.edu wrote: -- Forwarded message -- From: Yundi Quan quanyu...@gmail.com Date: Tue, Jun 4, 2013 at 2:19 AM Subject: [Wien] scp error To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Hi, I'm working on a cluster 8 quadcore nodes. Nodes are called n001, n002, n003, n004... I use torque PBS queue system. When I submit a job using a bash file, the default directory is always my home directory. Therefore, at the
[Wien] wien2k help
Dear Sir, I tried to install wien2k on my own cluster. My system is Debian wheezy, amd64 and the version of Ifort is l_fcompxe_intel64_2013.4.183 I always have this problem when using the latest ifort 64 bit. recpr.f(210): error #6285: There is no matching specific subroutine for this generic subroutine call. [DOREALLOCATE] call doreallocate(kzz, 3, nwav1) -^ recpr.f(228): error #6285: There is no matching specific subroutine for this generic subroutine call. [DOREALLOCATE] call doreallocate(kzz, 3, nk) -^ compilation aborted for recpr.f (code 1) If I use the same version 32 bit ifort, it is OK. The following is set as the guide from intel website. Current settings: O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -i8 -I$(MKLROOT)/include/intel64/ ilp64 -I$(MKLROOT)/include L Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -L$(MKLROOT)/lib/intel64 $(MKLROOT)/lib/intel64/libmkl_blas95_ilp64.a $(MKLROOT)/lib/intel64/libmkl_lapack95_ilp64.a -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm Best Regards, qinfang -- Qinfang Zhang ( 张勤芳 ) Key Laboratory for Advanced Technology in Enviromental Protection of Jiangsu Province Yancheng Institue of Technology No. 9 Yingbin Avenue, Yancheng, Jiangsu, P.R. China Email: qfangzh...@gmail.com ; q.zh...@riken.jp Tel: 0086-515-88298920 Mobile: 0086-15161992601 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] OMP_NUM_THREAD
Hi. We install Wien2k (serial mode) in a server with 64 processors (Workstation AMD Opteron 6328 4X16 ). In bashrc we defined OMP_NUM_THREAD=58. When we run run_lapw (Kmax=7 and N° of k-points=2000), only 33 processors running. Why it doesn't run in 58 processors? J. Camargo. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] wien2k help
For certain change -i8 and replace it by -r8. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi On Jun 4, 2013 6:28 PM, qinfang zhang qfangzh...@gmail.com wrote: Dear Sir, I tried to install wien2k on my own cluster. My system is Debian wheezy, amd64 and the version of Ifort is l_fcompxe_intel64_2013.4.183 I always have this problem when using the latest ifort 64 bit. recpr.f(210): error #6285: There is no matching specific subroutine for this generic subroutine call. [DOREALLOCATE] call doreallocate(kzz, 3, nwav1) -^ recpr.f(228): error #6285: There is no matching specific subroutine for this generic subroutine call. [DOREALLOCATE] call doreallocate(kzz, 3, nk) -^ compilation aborted for recpr.f (code 1) If I use the same version 32 bit ifort, it is OK. The following is set as the guide from intel website. Current settings: O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -i8 -I$(MKLROOT)/include/intel64/ ilp64 -I$(MKLROOT)/include L Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -L$(MKLROOT)/lib/intel64 $(MKLROOT)/lib/intel64/libmkl_blas95_ilp64.a $(MKLROOT)/lib/intel64/libmkl_lapack95_ilp64.a -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm Best Regards, qinfang -- Qinfang Zhang ( 张勤芳 ) Key Laboratory for Advanced Technology in Enviromental Protection of Jiangsu Province Yancheng Institue of Technology No. 9 Yingbin Avenue, Yancheng, Jiangsu, P.R. China Email: qfangzh...@gmail.com ; q.zh...@riken.jp Tel: 0086-515-88298920 Mobile: 0086-15161992601 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] OMP_NUM_THREAD
Read the mkl documentation, OMP_NUM_THREADS is advisory only. In addition, read the Wien2k documentation to see how to do k-pt parallel operation, it is not by this mechanism. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi On Jun 4, 2013 6:38 PM, Jose Alfredo Camargo Martinez sork8...@yahoo.es wrote: Hi. We install Wien2k (serial mode) in a server with 64 processors (Workstation AMD Opteron 6328 4X16 ). In bashrc we defined OMP_NUM_THREAD=58. When we run run_lapw (Kmax=7 and N° of k-points=2000), only 33 processors running. Why it doesn't run in 58 processors? J. Camargo. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] (no subject)
Dear Wien2k users, I have Wien2k 12.1 installed on i7 8-core with OS CENTOS6.3. I have installed Boltztrap 1.2.0 for calculating transport properties, in my system CeFe4Sb12, i have already done dos and band structure calculation after that wen i tried to run Boltztrap its giving me error error in factorization . please suggest me how to solve it. With regards, Amit, MZU___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] OMP_NUM_THREAD
You have to do some timing ! Check the time (eg. of the benchmark on the wien2k page) with OMP_NUM_THREAD =1,2,4 and maybe 8. You will see, that the gain with 4 is already very small and thus more or less useless. Many people think that using more cores makes a calculation automatically faster. This is not true. Very often it can happen that more cores need LONGER time. (This is also true for k-parallel wien2k calculations or mpi-runs, where you have to find out by timings (in the dayfile or stdout) how far you can go). At least at the beginning you have to find out what the optimal number of cores is for your specific case. This number will vary from case to case (maybe only 2 cores for fcc Al using OMP_NUM_TREAD), to 2000 cores (mpi) for a supercell with 1000 atoms ), and after some time you will have enough experience to select the proper resources and method (OMP, k-parallel, mpi, often a combination of 2 of the methods (OMP+k-point or k-point+mpi) for a new case. PS: My experience with these huge shared memory machines (more than 16 cores) is NOT very good. Their performance is usually quite lousy, probably because of memory-bus limitations. Maybe core-binding helps. Am 05.06.2013 01:37, schrieb Jose Alfredo Camargo Martinez: Hi. We install Wien2k (serial mode) in a server with 64 processors (Workstation AMD Opteron 6328 4X16 ). In bashrc we defined OMP_NUM_THREAD=58. When we run run_lapw (Kmax=7 and N° of k-points=2000), only 33 processors running. Why it doesn't run in 58 processors? J. Camargo. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] wien2k help
For 64 bit, I think you have to compile Wien2k with interface layer without I (i.e., LP64). On 6/4/2013 5:57 PM, Laurence Marks wrote: For certain change -i8 and replace it by -r8. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu http://www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi On Jun 4, 2013 6:28 PM, qinfang zhang qfangzh...@gmail.com mailto:qfangzh...@gmail.com wrote: Dear Sir, I tried to install wien2k on my own cluster. My system is Debian wheezy, amd64 and the version of Ifort is l_fcompxe_intel64_2013.4.183 I always have this problem when using the latest ifort 64 bit. recpr.f(210): error #6285: There is no matching specific subroutine for this generic subroutine call. [DOREALLOCATE] call doreallocate(kzz, 3, nwav1) -^ recpr.f(228): error #6285: There is no matching specific subroutine for this generic subroutine call. [DOREALLOCATE] call doreallocate(kzz, 3, nk) -^ compilation aborted for recpr.f (code 1) If I use the same version 32 bit ifort, it is OK. The following is set as the guide from intel website. Current settings: O Compiler options: -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -i8 -I$(MKLROOT)/include/intel64/ ilp64 -I$(MKLROOT)/include L Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread P Preprocessor flags '-DParallel' R R_LIB (LAPACK+BLAS): -L$(MKLROOT)/lib/intel64 $(MKLROOT)/lib/intel64/libmkl_blas95_ilp64.a $(MKLROOT)/lib/intel64/libmkl_lapack95_ilp64.a -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core -lpthread -lm Best Regards, qinfang -- Qinfang Zhang ( ??? ) Key Laboratory for Advanced Technology in Enviromental Protection of Jiangsu Province Yancheng Institue of Technology No. 9 Yingbin Avenue, Yancheng, Jiangsu, P.R. China Email: qfangzh...@gmail.com mailto:qfangzh...@gmail.com ; q.zh...@riken.jp mailto:q.zh...@riken.jp Tel: 0086-515-88298920 Mobile: 0086-15161992601 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
