Re: [Wien] SCF doesn't run after initso_lap
I use version 12.1 of Wien2k. There are some errors in my calculation file(but inside of error files are empty) a3.bva a3.in1_so a3.output2dn a3.scf1upa3.vorbdn_so dstart.def a3.clmcordn a3.in1_st a3.output2up a3.scf2dna3.vorbup *dstart.error* a3.clmcorup a3.in2 a3.outputcdn a3.scf2up a3.vorbup_so fort.66 a3.clmdn a3.in2ca3.outputcup a3.scfcdn a3.vrespcordn fort.96 a3.clmdn_old a3.in2_ls a3.outputd a3.scfcup a3.vrespcorupkgen.def a3.clmdn_so a3.in2_soa3.outputddn a3.scfma3.vrespdn lapw0.def a3.clmscdn a3.in2_st a3.outputdup a3_scf_sp_pbe_exp-vol.clmdn a3.vrespsum *lapw0.error* a3.clmscup a3.in2_sya3.outputkgen a3_scf_sp_pbe_exp-vol.clmsum a3.vrespup :log a3.clmsum a3.inc a3.outputm a3_scf_sp_pbe_exp-vol.clmup a3.vspdn lstart.def a3.clmsum_old a3.inc_so a3.outputnn a3_scf_sp_pbe_exp-vol.scf a3.vspdn_old mixer.def a3.clmsum_soa3.inc_sta3.outputs a3_scf_sp_pbe_exp-vol.struct a3.vspdn_so *mixer.error* a3.clmup a3.incup a3.outputsgroup a3.sigmaa3.vspdn_st new_super.clmdn a3.clmup_old a3.indm a3.outputsgroup1 a3.structa3.vsp_st new_super.clmsum a3.clmup_so a3.indm_soa3.outputst a3.struct_ii a3.vspup new_super.clmup a3.clmvaldn a3.inm a3.outsymso a3.struct_interm a3.vspup_old nn.def a3.clmvalup a3.inm_restart_st a3.qdmftdn a3.struct_nn a3.vspup_so setrmt.bva a3.corewfdn a3.inm_sta3.qdmftup a3.struct_sgroup a3.vtotal setrmt.nnshells a3.corewfup a3.inorb a3.qtldn a3.struct_so a3.weighdn setrmt.outputnn a3.dayfile a3.inorb_soa3.qtlup a3.struct_st a3.weightaverdn setrmt.struct a3.dmatdn a3.inq a3.r2v a3.temp a3.weightaverup setrmt.struct_nn a3.dmatdn_soa3.inq_st a3.radwfdn a3.test a3.weightdnsetrmt.struct_setrmt a3.dmatup a3.insoa3.radwfup a3.tmp a3.weightupSTDOUT a3.dmatup_soa3.inst a3.recprlist a3.tmpdena3.weighup symmetry.def a3.dmftsyma3.kgena3.rhopw a3.tmpdn case.dmatdn_dummy symmetso.def a3.eecedn a3.klist a3.rotlm a3.tmpup case.dmat_dummy updstart.def a3.eeceup a3.ksyma3.rsigma a3.vcoul case.dmatup_dummy *updstart.error* a3.energydn a3.nnshellsa3.rsp a3.vec dndstart.def uplapw1.def a3.energyup a3.nshdn a3.rspdn a3.vnsdn * dndstart.error * * uplapw1.error* a3.grr a3.nshup a3.rsplcoredn a3.vnsdn_olddnlapw1.def uplapw2.def a3.in0a3.oubwindna3.rsplcoreup a3.vnsdn_so dnlapw1.error * uplapw2.error* a3.in0abp a3.oubwinupa3.rspup a3.vnsup dnlapw2.def uplcore.def a3.in0_st a3.output0 a3.scf a3.vnsup_old *dnlapw2.error * * uplcore.error* a3.in0_stda3.output1dn a3.scf0 a3.vnsup_so dnlcore.def a3.in1 a3.output1up a3.scf1dn a3.vorbdn*dnlcore.error* These are inside my :log file: *Mon Jun 23 12:30:45 EEST 2014 (x) mixerMon Jun 23 12:30:46 EEST 2014 (x) lapw0Mon Jun 23 12:30:48 EEST 2014 (x) lapw1 -upMon Jun 23 12:30:52 EEST 2014 (x) lapw1 -dnMon Jun 23 12:30:56 EEST 2014 (x) lapw2 -up Mon Jun 23 12:30:57 EEST 2014 (x) lapw2 -dnMon Jun 23 12:30:58 EEST 2014 (x) lcore -upMon Jun 23 12:30:58 EEST 2014 (x) lcore -dnMon Jun 23 12:30:59 EEST 2014 (x)
Re: [Wien] Parallel compilation installation
To add to Abraime's explanation, if you use the free -m command, if you check the -/+ buffers/cache line you can see how much is really free. -Michael Sluydts Luis Ogando schreef op 24/06/2014 13:33: Hi Abraime, If you are using something like top command in a terminal, do not worry about the Mem: row. You have to look ate the %MEM column. All the best, Luis 2014-06-23 13:03 GMT-03:00 Brahim ABRAIME b.abra...@gmail.com mailto:b.abra...@gmail.com: The memory RAM in use of the machines does not decrease when we kill the processes of Wien2k on the CPU Ans suggestions please ? Le 17 juin 2014 22:10, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu a écrit : what about the environment in which we must mention the list of machines that will run parallel computing? If you are using a single PC, you should be able to use edit .machines in the menu of w2web. See section 5.5.4 The .machines file in the Wien2k 13.1 usersguide [http://www.wien2k.at/reg_user/textbooks/usersguide.pdf], which describes the content of the .machines file. I also find the University of Texas slides at the following link useful: https://www.xsede.org/documents/10157/305826/ecss_hliu_051012.pdf If you are using a cluster, you should talk to your system administer(s), because they should know everything about your cluster system and should be able to help you create the best configuration for your system (something we know nothing about it). There is a webpage in FAQ on the Wien2k website that can help with that: http://www.wien2k.at/reg_user/faq/pbs.html I also want to know the parameters for multi threading I think there was some previous discussion on threading. Search the mail archive at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/ For example, try searching with the keyword: OMP_NUM_THREADS ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at mailto: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 mailto: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 ___ 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 All Please clear me that the atomic position which we are using in wien2k are in cartesian coordinates or in fractional. with regard azam___ 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] (no subject)
It is mentioned in the userguide when the file case.struct is described: - atomic positions are specified in fractional coordinates. Cheers Xavier Le 24/06/2014 14:21, sikandar azam a écrit : Dear All Please clear me that the atomic position which we are using in wien2k are in cartesian coordinates or in fractional. with regard azam ___ 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 smime.p7s Description: Signature cryptographique S/MIME ___ 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] labels
Dears users: I would like to know what is the physical meaning of the labels on the plot of the electron density (when is useed the option Contur-plot) ___ 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] labels
I think that gives the numerical z values of the contour lines, where the units of those values should depend on the case.in5 input (see section 8.11.3 Input in the Wien2k 13.1 usersguide [http://www.wien2k.at/reg_user/textbooks/usersguide.pdf]). As the userguide says, if the input is a density (case.clmsum or case.clmval), then the units are e/a.u.^3 for ATU or e/angstrom^3 for ANG. If the input is a potential (case.r2v, case.vcoul, or case.vtotal), then units are Ry for ATU. Dears users: I would like to know what is the physical meaning of the labels on the plot of the electron density (when is useed the option Contur-plot) ___ 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] Formula to calculate Lattice Constant and angle of BiFeO3
Dear Mian Fayyaz Ahmad, BiFeO3 is a complex compound with many crystalline structures. If you have a triclinic structure then you need to optimize 'a', 'b', 'c', 'alpha', 'beta' and 'gamma'. But you have to optimize the internal coordinates. I will exemplify with a tetrahedral structure; you have a=b, c, angles=90. The WIEN2k now does in one cycle, but 10 years ago was not the case. Those days you would change the 'c' parameter by -6%, -3%, 0%, 3% and 6%, then after optimizing these 5 cases you would adjust a cubic curve, now it is a Murnaham curve, and find the minimum for 'c'. Then you would optimize 'a' (=b) And the last part of the first cycle would be an optimization of the internal coordinates; min -j run -ec 0.0001 -fc 5 '-fc' is force convergence, and I find 5 to be good, even stronger than '-ec 0.0001' Careful, if you do not put '-ec' it can happen that the force is optimized but the energy not, then you have problems. Then you would return to the optimize the 'c' parameter and continue until the parameters change little. For the case of a triclinic system then you have in each cycle to optimize (1) 'a', (2) 'b', (3) 'c', (4) 'alpha', (5) 'beta' and (6) 'gamma' and at the end (7) internal coordinates. So it is a long process. Now, the 'a', 'b' and 'c' parameters can be optimized in one step as you can see in the new WIEN2k. In this case you can choose a 3x3x3 or 4x4x4 or 5x5x5 mesh. The same could be done for 'alpha', 'beta' and 'gamma', but you need to find the nxnxn mesh yourself. I hope that this gives you a general guide. Saludos Pablo de la Mora De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Mian Fayyaz Ahmad fayyaz...@gmail.com Enviado: lunes, 23 de junio de 2014 10:51 p.m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Formula to calculate Lattice Constant and angle of BiFeO3 Respected, delam...@unam.mxmailto:delam...@unam.mx Still i am confusing how to calculate . As you mentioned but still confusion about concrete steps as you mentioned ( First you optimize a, b, c then you vary alpha and optimize, then beta and finally gamma then you return to the beginning; optimize a, b and c until the changes in the cell parameters change little.). According to user guide at page #66 (listed from 1-6 ) in volume optimization case. Please guide me according to list in user guide step wise. I would be very thankful to you. On Tue, Jun 24, 2014 at 12:30 AM, delamora delam...@unam.mxmailto:delam...@unam.mx wrote: Yes, in the WIEN2k you find a, b and c optimization all set for you, but ti include the angles the number of structures would increase exponentially; 1 dimensionn 2 dimensionsn**2 3 dimensionsn**3 4 dimensionsn**4 5 dimensionsn**5 6 dimensionsn**6 4**6=4096 So you must do each optimization separately First you optimize a, b, c then you vary alpha and optimize, then beta and finally gamma then you return to the beginning; optimize a, b and c until the changes in the cell parameters change little. De: wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Mian Fayyaz Ahmad fayyaz...@gmail.commailto:fayyaz...@gmail.com Enviado: domingo, 22 de junio de 2014 09:41 p.m. Para: Wien@zeus.theochem.tuwien.ac.atmailto:Wien@zeus.theochem.tuwien.ac.at Asunto: [Wien] Formula to calculate Lattice Constant and angle of BiFeO3 Respected, Wien2K Community I want to calculate Lattice Constant and angle of BiFeO3 in space group P1( Triclinic ). I have done volume optimization. I found a formula [V = abc( 1?cos**2alpha ?cos**2beta? cos**2gamma+2*cos alpha*cos beta*cos gamma)**1/2]. I found only volume in volume optimization. How can i found lattice parameters a, b , c and angles??? please help me in this regard. thanks in advance ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.atmailto: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
