Dear QE - Forum I have two problems(one problem and a question)
First, when i tray to convert the psuedopotential of the mercury using fhi2upf i obtain the next error : Input file > hg.optgga1.fhi read_fhi: assuming abinit format read_fhi: error reading core charge Now the question I'm using a aluminum surface and apply an external electric field, I'm using : 1 &CONTROL 2 calculation = 'scf' 3 restart_mode = 'from_scratch' 4 prefix = 'altop-19447-11' 5 tstress = .true. 6 tprnfor = .true. 7 wfcdir = '/scratch/users/jperalta/' 8 pseudo_dir = '/lustre/jperalta/pseudo/' 9 outdir = './restore' 10 tefield = .true. 11 dipfield = .true. 12 / 13 &SYSTEM 14 ibrav = 0 15 celldm(1) = 1.0 16 ecutwfc = 25 17 ecutrho = 300 18 degauss = 0.001 19 occupations = 'smearing' 20 smearing = 'mv' 21 nat = 21 22 ntyp = 1 23 nspin = 2 24 starting_magnetization= 0.1 25 edir = 3 26 emaxpos = 0.5 27 eopreg = 0.1 28 eamp = 0.019447 29 / 30 &ELECTRONS 31 conv_thr = 1D-7 32 / 33 ATOMIC_SPECIES 34 Al 26.982 Al.pbe-sp-van.UPF 35 ATOMIC_POSITIONS (angstrom) 36 Al 1.431714 0.826601 0.000000 The surface is located at bottom(z=0) no in center of the cell, but when i run sometimes the convergence is very difficult to obtain, i don't know if is frequent obtain convergence in more that 100 steps or maybe my settings are wrong and I don't put the electric field correctly. Thanks in advance PhD Joaquin Peralta C Actual PostDoc in Materials Science and Engineering Iowa State University. -- ---------------------------------------------------- Group of NanoMaterials ---------------------------------------------------- http://www.gnm.cl ---------------------------------------------------- Joaqu?n Andr?s Peralta Camposano ---------------------------------------------------- http://zeth.ciencias.uchile.cl/~jperalta In a world without frontiers, who needs Gates and Win. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100805/50cbd6b8/attachment.htm
