Dear Swaroop Please look for an .XV file (or maybe a .STRUCT one) to see if the cell sizes you are writing are there (.XV is in Bohr!)
all the best lucas On Fri, 23 May 2008, M.Sairam Swaroop wrote: > Dear Eduardo > > After you mentioned i noticed tha the mesh does not change ... i have > grepped the "InitMesh: MESH =" from my output file and here is the output > > InitMesh: MESH = 180 x 160 x 384 = 11059200 > InitMesh: MESH = 180 x 160 x 384 = 11059200 > InitMesh: MESH = 180 x 160 x 384 = 11059200 > InitMesh: MESH = 180 x 160 x 384 = 11059200 > InitMesh: MESH = 180 x 160 x 384 = 11059200 > InitMesh: MESH = 180 x 160 x 384 = 11059200 > InitMesh: MESH = 180 x 160 x 384 = 11059200 > InitMesh: MESH = 180 x 160 x 384 = 11059200 > InitMesh: MESH = 180 x 160 x 384 = 11059200 > InitMesh: MESH = 180 x 160 x 384 = 11059200 > InitMesh: MESH = 180 x 160 x 384 = 11059200 > InitMesh: MESH =153600 x145800 x182250 = -1886683136 > > I really do not understand what is going on ... another anamoly that i see > is that i have supplied the following lattice vectors as the input > > block LatticeVectors > 14.982891 0.000680 0.015378 > 0.000589 12.947787 -0.003033 > 0.031384 -0.007147 30.441943 > %endblock LatticeVectors > > but for CG =0 i get the following in the output file > outcell: Unit cell vectors (Ang): > 14.700000 0.000000 0.000000 > 0.000000 12.730580 0.000000 > 0.000000 0.000000 30.000000 > > I notice that the job crashed when the cell vector became more then the > input specified > ie > > grep "outcell: Cell vector modules (Ang) :" *.out > > outcell: Cell vector modules (Ang) : 14.700000 12.730580 30.000000 > outcell: Cell vector modules (Ang) : 14.917065 12.920354 30.024935 > outcell: Cell vector modules (Ang) : 14.905544 12.910281 30.023611 > outcell: Cell vector modules (Ang) : 14.919716 12.900398 30.139252 > outcell: Cell vector modules (Ang) : 14.942395 12.884584 30.324281 > outcell: Cell vector modules (Ang) : 14.928030 12.894601 30.207079 > outcell: Cell vector modules (Ang) : 14.801968 13.042322 30.402947 > outcell: Cell vector modules (Ang) : 14.896749 12.931255 30.255680 > outcell: Cell vector modules (Ang) : 14.904436 12.918676 30.309642 > outcell: Cell vector modules (Ang) : 14.916736 12.898548 30.395983 > outcell: Cell vector modules (Ang) : 14.908514 12.912003 30.338265 > outcell: Cell vector modules (Ang) : 14.982899 12.947787 30.441960 > > Could you help me out with what is going on here. > > regards > > swaroop > > ** CRM114 Whitelisted by: uam.es ** > ######################################################################## # Ph.D. Student Lucas Fernández Seivane Tlf: (+34) 985 102946 # # Departamento de Fisica, Facultad de Ciencias Fax: (+34) 985 102952 # # Universidad de Oviedo Cell:(+34) 645 227396 # # 33007 Oviedo (Asturias) - Spain # ########################################################################
