[Pw_forum] Pw_forum Digest, Vol 83, Issue 12

gt; / > ATOMIC_SPECIES > Si 28.086 Si.pz-vbc.UPF > > Si -0.123 -0.123 -0.123 > Si 0.377 0.377 -0.123 > Si 0.377 -0.123 0.377 > Si -0.123 0.377 0.377 > Si 0.123 0.123 0.123 > Si 0.623 0.623 0.123 > Si 0.623 0.123 0.623 > Si 0.123 0.623 0.623 > K_POINTS {automatic} >

[Pw_forum] help

OMIC_SPECIES Si 28.086 Si.pz-vbc.UPF Si -0.123 -0.123 -0.123 Si 0.377 0.377 -0.123 Si 0.377 -0.123 0.377 Si -0.123 0.377 0.377 Si 0.123 0.123 0.123 Si 0.623 0.623 0.123 Si 0.623 0.123 0.623 Si 0.123 0.623 0.623 K_POINTS {automatic} 1 1 1 0 0 0 Anik shrivastava Senior Research Fellow Nav

[Pw_forum] help

Dear all Can anyone tell how can i prepare inputs to simulate heating and quenching using PW or CP, or if any one have done the same,can please send worked out please.Any help would be appriciated Thanks in advance Anik shrivastava Senior Research Fellow Naval Materials Research Lab,DRDO Mumbai

[Pw_forum] viscosity

Dear all Can any one tell how can i calculate viscosity using green kubo and NEMD also diffusion coefficient for binary metallic alloy using PWScf Thanks in Advance regards Anik Anik shrivastava Senior Research Fellow Naval Materials Research Lab,DRDO Mumbai-400085 India -- next

[Pw_forum] E-V Curve

ns='smearing', smearing='gaussian', degauss=0.02 / &electrons diagonalization='cg' conv_thr = 1.0e-8 mixing_beta = 0.7 / ATOMIC_SPECIES B 10.81 B.pz-n-rrkjus_psl.0.1.UPF ATOMIC_POSITIONS B 0.00 0.00 0.00 K_POINTS(automatic) 4 4 1 0 0 0 Anik shrivastava Senior Research Fellow Naval Materials Research Lab,DRDO Mumbai-400085 India

[Pw_forum] (no subject)

Dear all can any one tell how can i anneal and quench a binary or ternary system e.g. Fe80B20 or Fe71B10Si19, i am asking about bulk metallic glass to get structural change information. Anik shrivastava Senior Research Fellow Naval Materials Research Lab,DRDO Mumbai-400085 India

[Pw_forum] edft

How much time can an eDFT calculation on normal pc for 96 atoms,because i my program seems to be stuck it at the same place from very long time almost from 7 hrs can any one tell why it is so ? thanks in advance Anik shrivastava Senior Research Fellow Naval Materials Research Lab,DRDO Mumbai

[Pw_forum] core dumped error 139

0x8060145 in init_run_ at init_run.f90:99 #14 0x804AE54 in pwscf at pwscf.f90:139 Segmentation fault (core dumped) Error condition encountered during test: exit status = 139 Aborting Thanks in advance Anik shrivastava Senior Research Fellow Naval Materials Research Lab,DRDO Mumbai-40

[Pw_forum] supercell

I want to make a supercell with some 100 atoms or more for Fe80B20 (80 and 20 are atomic percent for Fe and B ), i want to quenched this system at high temperature to study the change in electronic structure,do anyone have an idea about this,please tell me Anik shrivastava Senior Research Fellow