[Pw_forum] error occured

2014-12-30 Thread BhattMahesh Datt
Hi all,I have got the following error during SCF run:pw.x               007D4840  mp_global_mp_mp_s          79  mp_global.f90pw.x               00410D6E  MAIN__                     23  pwscf.f90pw.x               00410CF6  Unknown               Unknown  Unknownlibc.so.6

[Pw_forum] Why I could not run SCF calculations for Be in Quantum Espresso?

2014-12-25 Thread BhattMahesh Datt
Hi, I got the following two messages and could not run my job for Be. I am beginner for Quantum Espresso, so please help me by giving suggestion for correct input file and Qscript to run calculation. I am putting the input file and Qscript file for

[Pw_forum] What is wrong in input file: control?

2014-12-12 Thread BhattMahesh Datt
Hi all,I am attaching here two files input and output for Be. Plz let me know where is the problem in control in input file? I hope for some corrections in my input file, especially in control.calculation = 'scf'outdir = './tmp/'prefix = 'be0001'forc_conv_thr = 1.0 D-3etot_conv_thr = 1.0

[Pw_forum] How to run my scf calculation for Si as given example in tutorial?

2014-12-11 Thread BhattMahesh Datt
Hi All,I want to run scf calculations for Si given in QE manual example. I have put my input file, psuedopotential and Qscript as follows:Si-pw.in file: calcula6on = 'scf', prefix = 'Si_exc1', / ibrav = 2, celldm(1) = 10.26, nat = 2, ntyp = 1, ecutwfc = 20 / mixing_beta = 0.7 /