[Wien] A Valid .machines file
Dear Xeuli The machines file 1:nx:8 Granularity:8 Extrafine:8 Does not seem to work. However, if I put 1:nx80 1:nx80 ... .. Granularity:1 Extrafine:1 There are currently no problems. With the best regards Suddhasattwa Ghosh _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Xueli Wang Sent: Tuesday, April 27, 2010 2:04 PM To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] A Valid .machines file The same problem happened to me. But when I try to reform the .machines file into the following ones, it can be worked: 1:nx80 1:nx80 1:nx80 1:nx80 1:nx80 1:nx80 1:nx80 1:nx80 Granularity:1 Extrafine:1 Best wishes, Xueli Wang _ From: ssgh...@igcar.gov.in To: wien at zeus.theochem.tuwien.ac.at Date: Tue, 27 Apr 2010 13:38:23 +0530 Subject: [Wien] A Valid .machines file Dear Wien2k users, If we make the following changes in the .machines file 1:nx80:8 #nx80 is the node with 8 processors #8 represents 8 processors Granularity:1 Extrafine:1 The lapw1 job crashes Can anybody tell me as to how we can make the .machine file work? Suddhasattwa Ghosh -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100429/725c9a78/attachment.htm
[Wien] A Valid .machines file
Dear Suddhasattwa, MPICH2 installation is required for the form of 1:nx:8. Best Regards, Xueli From: ssgh...@igcar.gov.in To: wien at zeus.theochem.tuwien.ac.at Date: Thu, 29 Apr 2010 09:12:45 +0530 Subject: Re: [Wien] A Valid .machines file Dear Xeuli The machines file 1:nx:8 Granularity:8 Extrafine:8 Does not seem to work. However, if I put 1:nx80 1:nx80 ?.. ?? Granularity:1 Extrafine:1 There are currently no problems. With the best regards Suddhasattwa Ghosh From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Xueli Wang Sent: Tuesday, April 27, 2010 2:04 PM To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] A Valid .machines file The same problem happened to me. But when I try to reform the .machines file into the following ones, it can be worked: 1:nx80 1:nx80 1:nx80 1:nx80 1:nx80 1:nx80 1:nx80 1:nx80 Granularity:1 Extrafine:1 Best wishes, Xueli Wang From: ssgh...@igcar.gov.in To: wien at zeus.theochem.tuwien.ac.at Date: Tue, 27 Apr 2010 13:38:23 +0530 Subject: [Wien] A Valid .machines file Dear Wien2k users, If we make the following changes in the .machines file 1:nx80:8 #nx80 is the node with 8 processors #8 represents 8 processors Granularity:1 Extrafine:1 The lapw1 job crashes Can anybody tell me as to how we can make the .machine file work? Suddhasattwa Ghosh -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100429/2e8e5cf6/attachment.htm
[Wien] the Units of spin density in Wien2K
Dear Wien2K users, This may be a stupid quesiton. Accoring to the introduction Calculation of hyperfine field in WIEN2k.Technical report written by P.Novak, the Fermi contact field Bc=8*?*?B*?(0)/3, where ?(0) is just spin density near the nucleus. In the calculation of wien2k, it is simplied as Bc=524.3*?(0) (KG). This means the quantities used in the Bc=8*?*?B*?(0)/3 should be in CGSgusss Units (am I right?). I have calculated the HFF( or Bc) with equation Bc=8*?*?B*?(0)/3 by CGSgauss Units for ?B (which is 10**(-21) erg *G**(-1) in CGSgauss Unit), and the Unit of ?(0) is [ CGS esu ?or CGS emu?/(Born radius)**3 ] (= CGS esu ?or CGS emu?/(0.529*10**-8 cm)**3 in CGSgauss Unit). the result is in agrement with HFF value in case.scf file. But I have browsed the archives, sometines, it is said that the Unit of spin or charge density should be e/(Born radius)**3, because 1*e =1.6*10**(-20) emu or 4.8*10**(-10)esu. the result is obviouly different. So I think the ?(0) should used the [CGS esu ?or CGS emu?/(Born radius)**3 ]in Wien2k. But which is used for ?(0), CGS esu or CGS emu, because 1emu =10**9 1esu and I want to get the spin density in SI unit regards zhang Department of physics Huazhong University, China _ MSN25???2010? http://kaba.msn.com.cn/?k=1 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100429/3e34bfe1/attachment.htm
[Wien] A Valid .machines file
Dear Xueli, Thanks for the mail It works well but there is a message in the STDOUT /dev/stderr: no such device or address What does this mean SG _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Xueli Wang Sent: Thursday, April 29, 2010 9:42 AM To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] A Valid .machines file Dear Suddhasattwa, MPICH2 installation is required for the form of 1:nx:8. Best Regards, Xueli _ From: ssgh...@igcar.gov.in To: wien at zeus.theochem.tuwien.ac.at Date: Thu, 29 Apr 2010 09:12:45 +0530 Subject: Re: [Wien] A Valid .machines file Dear Xeuli The machines file 1:nx:8 Granularity:8 Extrafine:8 Does not seem to work. However, if I put 1:nx80 1:nx80 ... .. Granularity:1 Extrafine:1 There are currently no problems. With the best regards Suddhasattwa Ghosh _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Xueli Wang Sent: Tuesday, April 27, 2010 2:04 PM To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] A Valid .machines file The same problem happened to me. But when I try to reform the .machines file into the following ones, it can be worked: 1:nx80 1:nx80 1:nx80 1:nx80 1:nx80 1:nx80 1:nx80 1:nx80 Granularity:1 Extrafine:1 Best wishes, Xueli Wang _ From: ssgh...@igcar.gov.in To: wien at zeus.theochem.tuwien.ac.at Date: Tue, 27 Apr 2010 13:38:23 +0530 Subject: [Wien] A Valid .machines file Dear Wien2k users, If we make the following changes in the .machines file 1:nx80:8 #nx80 is the node with 8 processors #8 represents 8 processors Granularity:1 Extrafine:1 The lapw1 job crashes Can anybody tell me as to how we can make the .machine file work? Suddhasattwa Ghosh -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100429/f3595625/attachment.htm
[Wien] A Valid .machines file
Dear Xueli, Thanks for the mail It works well but there is a message in the STDOUT /dev/stderr: no such device or address What does this mean SG _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Xueli Wang Sent: Thursday, April 29, 2010 9:42 AM To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] A Valid .machines file Dear Suddhasattwa, MPICH2 installation is required for the form of 1:nx:8. Best Regards, Xueli _ From: ssgh...@igcar.gov.in To: wien at zeus.theochem.tuwien.ac.at Date: Thu, 29 Apr 2010 09:12:45 +0530 Subject: Re: [Wien] A Valid .machines file Dear Xeuli The machines file 1:nx:8 Granularity:8 Extrafine:8 Does not seem to work. However, if I put 1:nx80 1:nx80 ... .. Granularity:1 Extrafine:1 There are currently no problems. With the best regards Suddhasattwa Ghosh _ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Xueli Wang Sent: Tuesday, April 27, 2010 2:04 PM To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] A Valid .machines file The same problem happened to me. But when I try to reform the .machines file into the following ones, it can be worked: 1:nx80 1:nx80 1:nx80 1:nx80 1:nx80 1:nx80 1:nx80 1:nx80 Granularity:1 Extrafine:1 Best wishes, Xueli Wang _ From: ssgh...@igcar.gov.in To: wien at zeus.theochem.tuwien.ac.at Date: Tue, 27 Apr 2010 13:38:23 +0530 Subject: [Wien] A Valid .machines file Dear Wien2k users, If we make the following changes in the .machines file 1:nx80:8 #nx80 is the node with 8 processors #8 represents 8 processors Granularity:1 Extrafine:1 The lapw1 job crashes Can anybody tell me as to how we can make the .machine file work? Suddhasattwa Ghosh -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100429/acb67cea/attachment.htm
[Wien] A Valid .machines file
Dear Suddhasattwa, A file named stderr should be existed in this address but does not appear in your computer. Best Regards, Xueli From: ssgh...@igcar.gov.in To: wien at zeus.theochem.tuwien.ac.at Date: Thu, 29 Apr 2010 14:14:20 +0530 Subject: Re: [Wien] A Valid .machines file Dear Xueli, Thanks for the mail It works well but there is a message in the STDOUT /dev/stderr: no such device or address What does this mean SG From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Xueli Wang Sent: Thursday, April 29, 2010 9:42 AM To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] A Valid .machines file Dear Suddhasattwa, MPICH2 installation is required for the form of 1:nx:8. Best Regards, Xueli From: ssgh...@igcar.gov.in To: wien at zeus.theochem.tuwien.ac.at Date: Thu, 29 Apr 2010 09:12:45 +0530 Subject: Re: [Wien] A Valid .machines file Dear Xeuli The machines file 1:nx:8 Granularity:8 Extrafine:8 Does not seem to work. However, if I put 1:nx80 1:nx80 ?.. ?? Granularity:1 Extrafine:1 There are currently no problems. With the best regards Suddhasattwa Ghosh From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Xueli Wang Sent: Tuesday, April 27, 2010 2:04 PM To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] A Valid .machines file The same problem happened to me. But when I try to reform the .machines file into the following ones, it can be worked: 1:nx80 1:nx80 1:nx80 1:nx80 1:nx80 1:nx80 1:nx80 1:nx80 Granularity:1 Extrafine:1 Best wishes, Xueli Wang From: ssgh...@igcar.gov.in To: wien at zeus.theochem.tuwien.ac.at Date: Tue, 27 Apr 2010 13:38:23 +0530 Subject: [Wien] A Valid .machines file Dear Wien2k users, If we make the following changes in the .machines file 1:nx80:8 #nx80 is the node with 8 processors #8 represents 8 processors Granularity:1 Extrafine:1 The lapw1 job crashes Can anybody tell me as to how we can make the .machine file work? Suddhasattwa Ghosh -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100429/7c621d65/attachment.htm
[Wien] A Valid .machines file
There appears to be a bit of confusion here, the different formats mean different things: Case 1: 1:nx80:8 This uses mpi which means that lapw1_mpi lapw2_mpi as well as some appropriate mpirun must all have been compiled. Case 2: 1:nx80 1:nx80 ... This runs a number of tasks using lapw1, lapw2 in parallel on the same node, hopefully using different cores. 2010/4/29 Xueli Wang wxlhust at msn.com: Dear Suddhasattwa, A?file named stderr should be?existed?in?this address but does not appear in your computer. Best Regards, Xueli From: ssghosh at igcar.gov.in To: wien at zeus.theochem.tuwien.ac.at Date: Thu, 29 Apr 2010 14:14:20 +0530 Subject: Re: [Wien] A Valid .machines file Dear Xueli, Thanks for the mail It works well but there is a message in the STDOUT /dev/stderr: no such device or address What does this mean SG From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Xueli Wang Sent: Thursday, April 29, 2010 9:42 AM To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] A Valid .machines file Dear Suddhasattwa, MPICH2 installation is required for the form of?1:nx:8. Best Regards, Xueli From: ssghosh at igcar.gov.in To: wien at zeus.theochem.tuwien.ac.at Date: Thu, 29 Apr 2010 09:12:45 +0530 Subject: Re: [Wien] A Valid .machines file Dear Xeuli ?The machines file 1:nx:8 Granularity:8 Extrafine:8 Does not seem to work. However, if I put 1:nx80 1:nx80 ?.. ?? Granularity:1 Extrafine:1 There are currently no problems. With the best regards Suddhasattwa Ghosh From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Xueli Wang Sent: Tuesday, April 27, 2010 2:04 PM To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] A Valid .machines file The same problem happened to me. But when I try to reform the .machines file into the following ones, it can be worked: 1:nx80 1:nx80 1:nx80 1:nx80 1:nx80 1:nx80 1:nx80 1:nx80 Granularity:1 Extrafine:1 Best wishes, Xueli Wang From: ssghosh at igcar.gov.in To: wien at zeus.theochem.tuwien.ac.at Date: Tue, 27 Apr 2010 13:38:23 +0530 Subject: [Wien] A Valid .machines file Dear Wien2k users, If we make the following changes in the .machines file 1:nx80:8 #nx80 is the node with 8 processors #8 represents 8 processors Granularity:1 Extrafine:1 The lapw1 job crashes Can anybody tell me as to how we can make the .machine file work? Suddhasattwa Ghosh ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter.
[Wien] dc and ac conductivity
Dear Dr. Peter Blaha and Wien2k users, Is there any method by which using wien2k we can determine dc and ac conductivity (frequency dependent conductivity) of a material?.in optical property calculation we can get *plasma frequency*...can that be used to determine dc conductivity? Again we can also get *frequency dependent optical conductivity*can that be used to determine ac conductivity? with best regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100429/61bfd2da/attachment.htm
[Wien] Installation and Run-time problems
Dear Wien2k Users and Developers, I am trying to install Wien2k_08.1 on Linux claster: Kernel - 2.6.26/amd64 Operating System - Debian GNU/Linux v5.0 (lenny) Queuing System - SUN GridEngine 6.2u5 CPU(s): Dual Opteron 270 (DualCore 2.0GHz) Dual Opteron 2216 HE (DualCore 2.4GHz) using ifort 10.0.023 and mkl 10.0.1.014. My settings look as follows: current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML current:FPOPT:$(FOPT) current:LDFLAGS: $(FOPT) -L/opt/intel/mkl/10.0.1.014/lib/em64t current:DPARALLEL:'-DParallel' current:R_LIBS:-Bstatic -lmkl_lapack -lmkl_em64t -lguide -Bdynamic -lpthread current:RP_LIBS:-L/opt/intel/mkl/10.0.1.014/lib/em64t -lmkl_scalapack_lp64 -lmkl_blacs_lp64 -lmkl_core -lmkl_intel_lp64 -lmkl_solver_lp64_sequential -lmkl_em64t -lmkl_sequential -lmkl_intel_thread -lmkl_lapack -lmkl_cdft -lmkl_cdft_core -lmkl_solver_lp64 -lguide -lpthread parallel options: setenv USE_REMOTE 0 setenv WIEN_GRANULARITY 1 setenv WIEN_MPIRUN mpirun -nolocal -np _NP_ -machinefile _HOSTS_ _EXEC_ Copmilation with openmpi-1.2.7 produces the errors: Compile time errors (if any) were: SRC_lapw0/compile.msg:make[1]: *** [lapw0_mpi] Error 1 SRC_lapw0/compile.msg:make: *** [para] Error 2 SRC_lapw1/compile.msg:make[1]: *** [lapw1_mpi] Error 1 SRC_lapw1/compile.msg:make: *** [rp] Error 2 SRC_lapw1/compile.msg:make[1]: *** [lapw1c_mpi] Error 1 SRC_lapw1/compile.msg:make: *** [cp] Error 2 SRC_lapw2/compile.msg:make[1]: *** [lapw2_mpi] Error 1 SRC_lapw2/compile.msg:make: *** [rp] Error 2 SRC_lapw2/compile.msg:make[1]: *** [lapw2c_mpi] Error 1 SRC_lapw2/compile.msg:make: *** [cp] Error 2
[Wien] Mailing-list
Dear Wien2k Users and Developers, In the mailing-list I can see only the fragment of my previous letter. It was much longer. Could someone explain the reason? Excuse me for a simple question but I am novice in Wien2k. Kakhaber Jandieri
