[Wien] mini error

?? Unknown? Unknown ? Wien2k.out (output file for parallel running) -- ;?? stop error ;;; (min) status after run_lapw -I -fc 1.0 -i 400 -ec 0.0001 -cc 0.0001 \: 9 -; exit ERROR status in case_vol__-4.0 anyone come accross this kind of error? ? Regards, Santhy Jaiker ? Research Scholar Materials

[Wien] mini

=0.6667 Z=0.56569269? (after mini) ? Thanks in advance. ? regards,? Santhy Jaiker ? Research Scholar Materials Thermodynamics Lab Department of Metallurgical and Materials Engineering Indian Institute of Technology Madras Chennai - 600 036 India

[Wien] lapw1 error

jaiker Santhy Jaiker k_santhy79 at yahoo.co.in wrote: Thanks for the suggestion. I will reduce RKmax. But for getting optimum Rkmax, i used k. point=5000 Gmax=14 RMT=2 for Fe and Ti RKmax EnergyEFG001EFG002EFG003FGL002FGL002 FGL003 7.0-27194.945453

[Wien] lapw1 error

-1.63898-0.203965.52411.048 2.08 9.5-27195.63807 -2.26382 -1.638-0.203 5.706 11.41 2.195 k point=5000 is high. i used it to avoid warning in total energy. Now i will try RKmax=8.5 Regards, santhy jaiker Peter Blaha pblaha

[Wien] -in1new N

. Regards, Santhy Jaiker Research Scholar Materials Thermodynamics Lab Department of Metallurgical and Materials Engineering Indian Institute of Technology Madras Chennai - 600 036 India Tel: 91-044-22575763 ** A truly happy person

[Wien] Gmax

Dear wien2k users, how to optimize Gmax parameter? Regards, Santhy Jaiker Research Scholar Materials Thermodynamics Lab Department of Metallurgical and Materials Engineering Indian Institute of Technology Madras Chennai - 600 036 India Tel: 91-044-22575763

[Wien] optimization

the whole optimization with this large parameter, only at the very end you switch to it. Santhy Jaiker schrieb: Dear Blaha, Thanks for your reply. I want to find the enthalpy of formation of Fe2Ti. I know that RKMAX=10 is high for Fe2Ti. I thought that higher RKMAX will increase the accuracy

[Wien] optimization

in advance Regards, Santhy Jaiker Research Scholar, Materials Thermodynamics Lab, Department of Metallurgical and Materials Engineering, Indian Institute of Technology Madras, Chennai - 600 036, India Tel: 91-044-22575763 ** A truly happy

[Wien] optimization

. If not, you are done. Santhy Jaiker schrieb: I am trying to optimize Fe2Ti system for more than a month. Still i am facing problem in it. Structure Details: Positions of atoms Fe (0,0,0) and (0.1705,0.341,1/4) Ti (1/3,2/3,0.5647) a=b=4.794 A c=7.834 A alpha=beta=90 degree gamma=120

[Wien] reg. mini

Dear stefaan, Thanks a lot. Really it will reduce my calculation time. Regards, santhy jaiker Stefaan Cottenier Stefaan.Cottenier at fys.kuleuven.be wrote: To minimizing atomic position and lattice constants, shall i do the SCF calculation with varying volume and c/a ratio

[Wien] reg. RMT

mRy/atom, first I have do the mini then optimize the structure with varying volume or find the minimum energy configuration structure by varying volume and do the mini for that corresponding structure? Regards, Santhy Jaiker ** A truly happy

[Wien] Regarding workshop

the fund. Since funding agency ask two months time. This is the situation. I think, soon i can see the registration details in Wien2k website. Thanks in advance. Regards, Santhy Jaiker - Save all your chat conversations. Find