[Pw_forum] Fermi energy

[Ben Hope]

Hi there,

With one input file I get the error 

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from cdiaghg : error #        48
     info =/= 0
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Whereas with a very similar input file, I get no such error. I cannot see
why. Can anyone help?

Here are the input files:

1. This gets the error:

&CONTROL

                 calculation = 'relax' ,

                restart_mode = 'from_scratch' ,

                  pseudo_dir = '/scratch/bth/Programs/Espresso/pseudo/' ,

                      prefix = 'CoLine',

                   verbosity = 'high',

/

&SYSTEM

                       ibrav = 8,

                   celldm(1) = 8.2,

                   celldm(2) = 3.0,

                   celldm(3) = 3.0,

                         nat = 2,

                        ntyp = 1,

                     ecutwfc = 30 ,

                     ecutrho = 80 ,

                 occupations = 'smearing',

                     degauss = 0.01,

                       nspin = 2,

   starting_magnetization(1) = 1.0,

/

&ELECTRONS

                 mixing_beta = 0.7

                    conv_thr =  1.0d-7

/

&IONS

                     upscale = 10,

/

&CELL

/

ATOMIC_SPECIES

   Co   58.93  Co.pbe-nd-rrkjus.UPF

ATOMIC_POSITIONS {crystal}

   Co      0.0  0.0  0.0  1  1  1

   Co      4.05  0.0  0.0  1  1  1

K_POINTS {automatic}

  6 1 1   1 1 1

 


2. This gets no error:

&CONTROL

                 calculation = 'relax' ,

                restart_mode = 'from_scratch' ,

                  pseudo_dir = '/scratch/bth/Programs/Espresso/pseudo/' ,

                      prefix = 'Co',

                   verbosity = 'high',

/

&SYSTEM

                       ibrav = 4,

                   celldm(1) = 4.738,

                   celldm(3) = 1.62,

                         nat = 2,

                        ntyp = 1,

                     ecutwfc = 20 ,

                     ecutrho = 80 ,

                 occupations = 'smearing',

                     degauss = 0.01,

                       nspin = 2,

   starting_magnetization(1) = 1.0,

/

&ELECTRONS

                 mixing_beta = 0.7

                    conv_thr =  1.0d-9

/

&IONS

                     upscale = 10,

/

&CELL

/

ATOMIC_SPECIES

   Co   58.93  Co.pbe-nd-rrkjus.UPF

ATOMIC_POSITIONS {crystal}

   Co      0.353333333    0.666666667    0.250000000    1  1  1

   Co      0.666666667    0.333333333    0.750000000    1  1  1

K_POINTS {automatic}

  4 4 3   1 1 1

                                      
  

thanks

Ben

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Ben Hope
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St. John's College 	               
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