Re: [Wien] Problems with hybrid calculation
Hi I did run init_hf_lapw and I saw no sign of errors upon running it, however, I ran it from the web interface the first time. I just restarted the calculation using bash and have confirmed the ibz and fbz files exist. The reason that I am interested in hybrid mode is that I actually have 96 processors available with infiniband interconnects. Is a 96 atom system too expensive to run with PBE0 even with 96 cores? How much time should I expect such a calculation to take? Paul Fons On Mar 3, 2015, at 4:56 PM, t...@theochem.tuwien.ac.at wrote: Hi, init_hf_lapw executes run_kgenhf_lapw which creates the files case.klist_ibz, case.klist_fbz, case.kgen_ibz and case.kgen_fbz. So, I don't understand why they are not present in your directory. Are you sure that init_hf_lapw ran without problems? Beside this, I really think that you should forget about running hybrid functionals for 96 atoms, in particular with this small number of processors (unless you are willing to wait until retirement). Depending on the system/properties that you are considering, the use of a GGA functional maybe give results which are fairly reliable. F. Tran On Tue, 3 Mar 2015, Paul Fons wrote: Hi All, I am trying to calculate the density of states of a small cluster of 96 atoms. I am using the hybrid mpi/k-point mode. The calculation ran to completion without problems for PBE. My .machines file is listed below. As the cluster is amorphous and roughly cubic in shape, I used a 2x2x2 MP mesh. I then attempted to use the PBE0 hybrid functional. After using the init_hf_lapw script, I started the SCF loop. The calculation ran for several hours and then stopped. I have attached the STDOUT output below. I am using intel ifort (15) as well as the intel mpi environment. I do have a scratch directory set up on this same node. These calculations were run on a single 24 core machine. I have five of these machines connected by Infiband and would like to scale up the calculation to use several nodes if I can find and solve the hybrid problem as I am aware of the cost of the PBE0 calculations. Any advice? Best wishes, Paul Fons .machines lapw0:localhost:24 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 granularity:1 extrafine:1 STDOUT LAPW0 END LAPW0 END cp: cannot stat `aCGT.kgen_fbz': No such file or directory cp: cannot stat `aCGT.klist_fbz': No such file or directory LAPW1 END mv: cannot stat `aCGT.vector': No such file or directory cp: cannot stat `aCGT.kgen_ibz': No such file or directory cp: cannot stat `aCGT.klist_ibz': No such file or directory LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END cp: cannot stat `aCGT.kgen_fbz': No such file or directory cp: cannot stat `aCGT.klist_fbz': No such file or directory mv: cannot stat `aCGT.vectorhf_old': No such file or directory forrtl: severe (24): end-of-file during read, unit 1001, file /usr/local/share/wien2k/Fons/aCGT/031 Image PCRoutineLineSource lapw2c 00648027 Unknown Unknown Unknown lapw2c 00669FF3 Unknown Unknown Unknown lapw2c 00482FEE outp_ 180 outp.f lapw2c 004701EC l2main_ 2125 l2main_tmp_.F lapw2c 0047CEA5 MAIN__607 lapw2_tmp_.F lapw2c 0040407E Unknown Unknown Unknown libc.so.6 00343F61ED5D Unknown Unknown Unknown lapw2c 00403F89 Unknown Unknown Unknown stop error ___ 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 Dr. Paul Fons Senior Research Scientist Functional Nano-phase-change Research Team Nanoelectronics Research Institute National Institute for Advanced Industrial Science TechnologyMETI AIST Central 4, Higashi 1-1-1Tsukuba, Ibaraki JAPAN 305-8568 tel. +81-298-61-5636fax. +81-298-61-2939 email: paul-f...@aist.go.jp mailto:paul-f...@aist.go.jp The following lines are in a Japanese font 〒305-8562 茨城県つくば市つくば中央東 1-1-1 産業技術総合研究所 ナノエレクトロニクス研究部門 相変化新規機能デバイス研究チーム 上級主任研究員 ポール・フォンス ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:
Re: [Wien] supercell calculation not converging
On 03.03.2015 10:56, Lyudmila Dobysheva wrote: I meant: grep :DIS *scf grep :ENE *scf grep :MMI001 *scf grep :MMI005 *scf Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 432045(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://ftiudm.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] DFT of a normal spinel
Dear wien2k users, We have understood the source of error trying to eliminate that. Thanking you, regards, On Wed, Mar 4, 2015 at 2:06 AM, shamik chakrabarti shamik...@gmail.com wrote: Dear wien2k users, We are trying to do DFT simulation on a spinel ferrite (normal spinel) having Fe atom distributed over all the octahedral sites (16d). However, during initialization we have achieved the following error forrtl: severe (24): end-of-file during read, unit 81, file /home/venkatesh/Shamik_New/case_V/case_V.rsp Image PCRoutineLineSource dstart 004B463A Unknown Unknown Unknown dstart 004B3136 Unknown Unknown Unknown dstart 00469E40 Unknown Unknown Unknown dstart 0043679E Unknown Unknown Unknown dstart 00435CDF Unknown Unknown Unknown dstart 004482C1 Unknown Unknown Unknown dstart 0040FD24 init_ 103 init.f dstart 0040EA41 MAIN__ 9 dstart.f dstart 004032CC Unknown Unknown Unknown libc.so.6 003D66C1ECDD Unknown Unknown Unknown dstart 004031C9 Unknown Unknown Unknown 0.002u 0.000s 0:00.00 0.0% 0+0k 0+16io 0pf+0w error: command /usr/local/WIEN2K_12/dstart dstart.def failed what could be the problem?...is it related to wrong structural information? Thanks in advance. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 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] DFT of a normal spinel
Dear wien2k users, We are trying to do DFT simulation on a spinel ferrite (normal spinel) having Fe atom distributed over all the octahedral sites (16d). However, during initialization we have achieved the following error forrtl: severe (24): end-of-file during read, unit 81, file /home/venkatesh/Shamik_New/case_V/case_V.rsp Image PCRoutineLineSource dstart 004B463A Unknown Unknown Unknown dstart 004B3136 Unknown Unknown Unknown dstart 00469E40 Unknown Unknown Unknown dstart 0043679E Unknown Unknown Unknown dstart 00435CDF Unknown Unknown Unknown dstart 004482C1 Unknown Unknown Unknown dstart 0040FD24 init_ 103 init.f dstart 0040EA41 MAIN__ 9 dstart.f dstart 004032CC Unknown Unknown Unknown libc.so.6 003D66C1ECDD Unknown Unknown Unknown dstart 004031C9 Unknown Unknown Unknown 0.002u 0.000s 0:00.00 0.0% 0+0k 0+16io 0pf+0w error: command /usr/local/WIEN2K_12/dstart dstart.def failed what could be the problem?...is it related to wrong structural information? Thanks in advance. with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 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] Mo+Si, is a U needed ?
Has anyone looked in to this. I cannot find any obvious references -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ 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] Mo+Si, is a U needed ?
Mo is a 4d element and its electrons are much more delocalized than 3d. This gives then a fairly small U and a large bandwidth, so that common wisdom would be: no U (or at best a very small one). Of course, details depend also on the type of compound, i.e. Mo-NN distances, coordonation, stoichiometry, and the first thing is always to make a GGA calculation and check the (partial) DOS and band structure. If the Mo-derived bands are broad and mixed with Si, --- no U; if they are flat and reasonably seperated, -- maybe a small U. Am 03.03.2015 um 23:43 schrieb Laurence Marks: Has anyone looked in to this. I cannot find any obvious references -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu http://www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ 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] restricting magnetic moment of individual atom
No, you cannot restrict the magnetic moment of individual atoms. You can only set the starting moments of each atom for the scf cycle and eventually the total moment of the cell. Am 04.03.2015 um 05:19 schrieb محمد ارشد فرحان: Dear Wien2k Developers and user, hi, I'm studying charge transfer mechanisms within LaCaMnO3 which has a mixture of Mn+3 and Mn+4 oxidation state. it is AFM with 4 Mn atoms in unit cell. I want to fix magnetic moments of Mn atoms individually (i.e., different magnetic moments for different Mn atoms) any or all guidance will be appreciated. Thanks, Arshad -- *_M. Arshad Farhan _*EMMG, Physics Division, PINSTECH, Islamabad ___ 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] Problems with parallel hybrid functional calculation
I do not understand your.machines file. It is the worst possible setting you can make: a) with a 2x2x2 k-mesh you have at most 8 k-points (or in your case 4 ??, depending on symmetry), so using more than 4 lines is absolute MEANINGLESS. b) The mpi-code has to use a different diagonalization routine, which is a priori almost 2 times slower than the sequential code. This when using 2 cores mpi-parallelization you are probably even slower than in sequential mode. c) As Fabien Tran pointed out, you should definitely test it with 1 kpoint first , or at least use the reduced k-mesh (1 k). d) As far as I can see, the system is metallic. Hybrid-DFT is quite bad for real metals. e) with 24 cores and 4 k-points a reasonable .machines file should have 4 lines with 1:localhost:6 Are you using Wien2k_14.2 ??? What is your $SCRATCH ??? Use SCRATCH=./ for security. Am 04.03.2015 um 01:21 schrieb Paul Fons: Hi All, I am trying to run a hybrid functional calculation on a 96 atom system using PBE0. I successfully used a PBE functional using the test machines file below that is a hybrid k-point/MPI parallel job. While I posted a day ago about a failure due to missing ibz fbz files when I attempted to use the web interface, this time, I strictly used the terminal. The output is shown below. There were no problems with the fbz/ibz file generation, however, the run still terminated with an error. The error was that case.vectorhf_old was not found. I am not sure where this file show have been generated or why it was not. I expect this calculation to take some time to run and am planning on using 96-cores for the real PBE0 calculation, but at the moment, I am in troubleshooting mode. Does anyone have any idea of what might have gone wrong. I used a shifted 2x2x2 MP grid and 770 bands as I have 1536 electrons. Thanks, Paul Fons (.machines file) lapw0:localhost:24 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 #1:draco-ib:12 granularity:1 extrafine:1 TERMINAL OUTPUT mats...@gemini.a04.aist.go.jp mailto:mats...@gemini.a04.aist.go.jp:/usr/local/share/wien2k/Fons/aCGTinit_hf_lapw :GAP : -9. Ry = -.eV ( metallic ) Bandranges (emin - emax) and occupancy: :BAN00759: 7590.3530280.368374 2. :BAN00760: 7600.3540990.369025 2. :BAN00761: 7610.3579440.370696 2. :BAN00762: 7620.3607320.374369 2. :BAN00763: 7630.3628900.377049 2. :BAN00764: 7640.3668570.378864 2. :BAN00765: 7650.3706710.382529 2. :BAN00766: 7660.3743100.386296 2. :BAN00767: 7670.3790370.388138 2. :BAN00768: 7680.3830690.392822 1.61356106 :BAN00769: 7690.3875150.396096 0.38643894 :BAN00770: 7700.3926270.399987 0. :BAN00771: 7710.3960490.406404 0. :BAN00772: 7720.3996870.414211 0. :BAN00773: 7730.4105640.422211 0. :BAN00774: 7740.4191010.430560 0. Energy to separate low and high energystates: -0.09012 :NOE : NUMBER OF ELECTRONS =1536.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.3906577224 You must set NBAND to at least NB_occ + 1 and you have 1536.00 electrons edit aCGT.inhf … (SET NUMBER OF BANDS TO 770) PS: For very accurate calc. and large NBAND you may have to increase EMAX in aCGT.in1 by hand Prepare k-mesh for HF. Use identical mesh and shift for IBZ and FBZ Do you want to use a REDUCED k-mesh for HF (saving cpu-time) (Y/n) ? n This script runs x kgen twice and generates equivalent meshes in the IBZ and FBZ. KGEN ENDS KGEN ENDS How many k-points in full BZ? If you type 0 you can give 3 numbers for nx,ny,nz 0 How many in x? 2 How many in y? 2 How many in z? 2 Do you want to shift? (yes=1, no=0) 1 1 symmetry operations without inversion inversion added (non-spinpolarized non-so calculation) NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) length of reciprocal lattice vectors: 0.246 0.245 0.247 0.000 0.000 0.000 Specify 3 mesh-divisions (n1,n2,n3): Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift) 4 k-points generated, ndiv= 2 2 2 KGEN ENDS 0.002u 0.008s 0:00.07 0.0%0+0k 24+128io 0pf+0w 1 symmetry operations without inversion NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) length of reciprocal lattice vectors: 0.246 0.245 0.247 0.000 0.000 0.000 Specify 3 mesh-divisions (n1,n2,n3): Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift) 8 k-points generated, ndiv= 2 2 2 KGEN ENDS 0.000u 0.008s 0:00.39 0.0%0+0k 72+40io 0pf+0w aCGT.in0_grr and
[Wien] Problems with parallel hybrid functional calculation
Hi All, I am trying to run a hybrid functional calculation on a 96 atom system using PBE0. I successfully used a PBE functional using the test machines file below that is a hybrid k-point/MPI parallel job. While I posted a day ago about a failure due to missing ibz fbz files when I attempted to use the web interface, this time, I strictly used the terminal. The output is shown below. There were no problems with the fbz/ibz file generation, however, the run still terminated with an error. The error was that case.vectorhf_old was not found. I am not sure where this file show have been generated or why it was not. I expect this calculation to take some time to run and am planning on using 96-cores for the real PBE0 calculation, but at the moment, I am in troubleshooting mode. Does anyone have any idea of what might have gone wrong. I used a shifted 2x2x2 MP grid and 770 bands as I have 1536 electrons. Thanks, Paul Fons (.machines file) lapw0:localhost:24 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 #1:draco-ib:12 granularity:1 extrafine:1 TERMINAL OUTPUT mats...@gemini.a04.aist.go.jp:/usr/local/share/wien2k/Fons/aCGTinit_hf_lapw :GAP : -9. Ry = -.eV ( metallic ) Bandranges (emin - emax) and occupancy: :BAN00759: 7590.3530280.368374 2. :BAN00760: 7600.3540990.369025 2. :BAN00761: 7610.3579440.370696 2. :BAN00762: 7620.3607320.374369 2. :BAN00763: 7630.3628900.377049 2. :BAN00764: 7640.3668570.378864 2. :BAN00765: 7650.3706710.382529 2. :BAN00766: 7660.3743100.386296 2. :BAN00767: 7670.3790370.388138 2. :BAN00768: 7680.3830690.392822 1.61356106 :BAN00769: 7690.3875150.396096 0.38643894 :BAN00770: 7700.3926270.399987 0. :BAN00771: 7710.3960490.406404 0. :BAN00772: 7720.3996870.414211 0. :BAN00773: 7730.4105640.422211 0. :BAN00774: 7740.4191010.430560 0. Energy to separate low and high energystates: -0.09012 :NOE : NUMBER OF ELECTRONS =1536.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.3906577224 You must set NBAND to at least NB_occ + 1 and you have 1536.00 electrons edit aCGT.inhf … (SET NUMBER OF BANDS TO 770) PS: For very accurate calc. and large NBAND you may have to increase EMAX in aCGT.in1 by hand Prepare k-mesh for HF. Use identical mesh and shift for IBZ and FBZ Do you want to use a REDUCED k-mesh for HF (saving cpu-time) (Y/n) ? n This script runs x kgen twice and generates equivalent meshes in the IBZ and FBZ. KGEN ENDS KGEN ENDS How many k-points in full BZ? If you type 0 you can give 3 numbers for nx,ny,nz 0 How many in x? 2 How many in y? 2 How many in z? 2 Do you want to shift? (yes=1, no=0) 1 1 symmetry operations without inversion inversion added (non-spinpolarized non-so calculation) NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) length of reciprocal lattice vectors: 0.246 0.245 0.247 0.000 0.000 0.000 Specify 3 mesh-divisions (n1,n2,n3): Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift) 4 k-points generated, ndiv= 2 2 2 KGEN ENDS 0.002u 0.008s 0:00.07 0.0% 0+0k 24+128io 0pf+0w 1 symmetry operations without inversion NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) length of reciprocal lattice vectors: 0.246 0.245 0.247 0.000 0.000 0.000 Specify 3 mesh-divisions (n1,n2,n3): Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift) 8 k-points generated, ndiv= 2 2 2 KGEN ENDS 0.000u 0.008s 0:00.39 0.0% 0+0k 72+40io 0pf+0w aCGT.in0_grr and aCGT.inhf and hf-kmesh prepared Now do the hybrid calculation: run_lapw -hf ... mats...@gemini.a04.aist.go.jp:/usr/local/share/wien2k/Fons/aCGTrun_lapw -hf -p LAPW0 END LAPW0 END LAPW1 END mv: cannot stat `aCGT.vector': No such file or directory LAPW1 END LAPW1 END LAPW1 END LAPW1 END mv: cannot stat `aCGT.vectorhf_old': No such file or directory forrtl: severe (24): end-of-file during read, unit 1001, file /usr/local/share/wien2k/Fons/aCGT/031 Image PCRoutineLineSource lapw2c 00648027 Unknown Unknown Unknown lapw2c 00669FF3 Unknown Unknown Unknown lapw2c 00482FEE outp_ 180 outp.f lapw2c 004701EC l2main_ 2125 l2main_tmp_.F lapw2c 0047CEA5 MAIN__607 lapw2_tmp_.F lapw2c
Re: [Wien] Problems with parallel hybrid functional calculation
I think you need to be concerned about the first error: mv: cannot stat `aCGT.vector': No such file or directory The other errors probably just follow because of it. What WIEN2k version are you using? I remember seeing almost the same sequence of errors before because of how the SCRATCH variable was set [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09890.html ]. It might also help you to refer to: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10441.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] restricting magnetic moment of individual atom
Dear Wien2k Developers and user, hi, I'm studying charge transfer mechanisms within LaCaMnO3 which has a mixture of Mn+3 and Mn+4 oxidation state. it is AFM with 4 Mn atoms in unit cell. I want to fix magnetic moments of Mn atoms individually (i.e., different magnetic moments for different Mn atoms) any or all guidance will be appreciated. Thanks, Arshad -- *M. Arshad Farhan*EMMG, Physics Division, PINSTECH, Islamabad ___ 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] Problems with hybrid calculation
I still don't understand why the script run_lapw does not find the ibz and fbz files. Maybe not related to this, what are you specifying for the SCRATCH directory? With hybrid functionals it is mandatory to use ./ (the directory of the calculation) for SCRATCH because of the files case.vectorhf(_old). It is difficult to say for the computation time, but it will certainely be (too?) huge for a self-consistent calculation. The problem with Hartree-Fock is that it consists of two loops over orbitals which makes the calculations very expensive for plane-wave type basis sets. Nevertheless, you have to consider a few points: -Do the calculation with only one k-point. Maybe the accuracy is enough, in particular if your system is non-metallic. -Use the onsite-hybrid functionals (as cheap as LDA/GGA) if your system contains strongly localized d- or f-electrons. -Use a proper .machines file. It is useless to have more lines in .machines than the number of k-points in the IBZ. For one k-point calculation this should be only one line (specifying the list of 96 processors for the MPI). More details in the UG. -If you are interested only in the electronic structure, then you should consider the diagonal approximation (-diaghf), see the UG, which consists of only one (and faster) iteration. F. Tran On Tue, 3 Mar 2015, Paul Fons wrote: Hi I did run init_hf_lapw and I saw no sign of errors upon running it, however, I ran it from the web interface the first time. I just restarted the calculation using bash and have confirmed the ibz and fbz files exist.The reason that I am interested in hybrid mode is that I actually have 96 processors available with infiniband interconnects. Is a 96 atom system too expensive to run with PBE0 even with 96 cores? How much time should I expect such a calculation to take? Paul Fons On Mar 3, 2015, at 4:56 PM, t...@theochem.tuwien.ac.at wrote: Hi, init_hf_lapw executes run_kgenhf_lapw which creates the files case.klist_ibz, case.klist_fbz, case.kgen_ibz and case.kgen_fbz. So, I don't understand why they are not present in your directory. Are you sure that init_hf_lapw ran without problems? Beside this, I really think that you should forget about running hybrid functionals for 96 atoms, in particular with this small number of processors (unless you are willing to wait until retirement). Depending on the system/properties that you are considering, the use of a GGA functional maybe give results which are fairly reliable. F. Tran On Tue, 3 Mar 2015, Paul Fons wrote: Hi All, I am trying to calculate the density of states of a small cluster of 96 atoms. I am using the hybrid mpi/k-point mode. The calculation ran to completion without problems for PBE. My .machines file is listed below. As the cluster is amorphous and roughly cubic in shape, I used a 2x2x2 MP mesh. I then attempted to use the PBE0 hybrid functional. After using the init_hf_lapw script, I started the SCF loop. The calculation ran for several hours and then stopped. I have attached the STDOUT output below. I am using intel ifort (15) as well as the intel mpi environment. I do have a scratch directory set up on this same node. These calculations were run on a single 24 core machine. I have five of these machines connected by Infiband and would like to scale up the calculation to use several nodes if I can find and solve the hybrid problem as I am aware of the cost of the PBE0 calculations. Any advice? Best wishes, Paul Fons .machines lapw0:localhost:24 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 1:localhost:2 granularity:1 extrafine:1 STDOUT LAPW0 END LAPW0 END cp: cannot stat `aCGT.kgen_fbz': No such file or directory cp: cannot stat `aCGT.klist_fbz': No such file or directory LAPW1 END mv: cannot stat `aCGT.vector': No such file or directory cp: cannot stat `aCGT.kgen_ibz': No such file or directory cp: cannot stat `aCGT.klist_ibz': No such file or directory LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END cp: cannot stat `aCGT.kgen_fbz': No such file or directory cp: cannot stat `aCGT.klist_fbz': No such file or directory mv: cannot stat `aCGT.vectorhf_old': No such file or directory forrtl: severe (24): end-of-file during read, unit 1001, file /usr/local/share/wien2k/Fons/aCGT/031 Image
Re: [Wien] Problems with hybrid calculation
On Tue, 2015-03-03 at 17:09 +0900, Paul Fons wrote: Hi I did run init_hf_lapw and I saw no sign of errors upon running it, however, I ran it from the web interface the first time. I just restarted the calculation using bash and have confirmed the ibz and fbz files exist. The reason that I am interested in hybrid mode is that I actually have 96 processors available with infiniband interconnects. Is a 96 atom system too expensive to run with PBE0 even with 96 cores? How much time should I expect such a calculation to take? Paul Fons I've never run such a big hybrid calculation, however I've stumbled upon article about hybrid calculations for such a system (96 atoms am-HfO2 [1]) and they used a BlueGene cluster with 18TFLOPS output (according to TOP500 site). Its not clear from the article how big part of the system they actually used, but this should give you some ideas about the cost. [1] Broqvist, P. Pasquarello, A. Band gaps and dielectric constants of amorphous hafnium silicates: A first-principles investigation. Appl. Phys. Lett. 90, 082907 (2007). ___ 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
