Re: [Wien] semicore band-ranges too large problem
I think the parameters for the 141_I41/amd spacegroup in WIEN2k need to be in the origin 2 setting, but it looks like you have entered them in the origin 1 setting. You can use Bilbao Crystallographic Server's SETSTRU [ http://www.cryst.ehu.es/cryst/setstru.html ] or program like VESTA [ http://jp-minerals.org/vesta/en/download.html ] to convert between the two different settings. On 3/2/2015 12:23 AM, Lyudmila Dobysheva wrote: On 02.03.2015 08:20, bayarr temuujin wrote: I am working on TiO2 Anatase and when i run SCF i get semicore band-ranges too large error. Wien2k version is 13.1. I have attached my in1, struct, scf files. I cannot understand the problem. But I have looked at the structure in xcrysden and IMHO it looks strange and the interatomic distances are unusual for oxides. Are you sure in the structure? Wikipedia gives another picture. See attachment. 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
[Wien] supercell calculation not converging
Dear WIEN2k users, Plz find the attached struct file of a 2*2*2 supercell. I initialized it with core-valence separation -7 Ry, RKmax=8, k=1 and other parameters with default values by w2web. I started the spin polarized calculation but the calculation doesn't seem to converge even after many iterations. Plz give any suggestions regarding this. I am also sending dayfile of first few iterations. With regards, Saurabh Samant FeU.struct Description: Binary data FeU.dayfile 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
[Wien] Problems with hybrid calculation
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
Re: [Wien] supercell calculation not converging
On 02.03.2015 23:37, saurabh samant wrote: Plz find the attached struct file of a 2*2*2 supercell. I initialized it with core-valence separation -7 Ry, RKmax=8, k=1 and other parameters with default values by w2web. I started the spin polarized calculation but the calculation doesn't seem to converge even after many iterations. How many iterations? Better make grep :ENE *scf grep :ENE *scf grep :MMI001 *scf grep :MMI005 *scf and send them. For such a large system, I'd prefer to start from lower RKmax (maybe 6, 6.5), though take a little larger number of k-points, not one k-point. 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] Problems with hybrid calculation
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 PC Routine Line Source 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
