Charge system relaxation calculation

Relaxation for C-doped BN system

atom.config

    72
 LATTICE
     14.99639988     0.00000000     0.00000000
     -7.49819994    12.98726326     0.00000000
      0.00000000     0.00000000    20.00000000
 POSITION
   5     0.05556000     0.11111000     0.25000000 1 1 1
   5     0.22221999     0.11111000     0.25000000 1 1 1
   5     0.38888998     0.11111000     0.25000000 1 1 1
   ...
   7     0.61111000     0.88889008     0.25000000 1 1 1
   7     0.77777999     0.88889008     0.25000000 1 1 1
   7     0.94444005     0.88889008     0.25000000 1 1 1
   6     0.38888999     0.44444001     0.25000000 1 1 1

etot.input

 4  1
 JOB = RELAX
 NUM_ELECTRON = 288
 IN.PSP1 = B.SG15.PBE.UPF
 IN.PSP2 = C.SG15.PBE.UPF
 IN.PSP3 = N.SG15.PBE.UPF
 IN.ATOM = atom.config
 RELAX_DETAIL = 1 100 0.01
 Ecut = 50
 Ecut2 = 200
 MP_N123 = 1 1 1 0 0 0
 E_ERROR = 0.0

1. NUM_ELECTRON is the total number of occupied valence electron in the system, one can use it to make the system charged.

B.SG15.PBE.UPF, C.SG15.PBE.UPF, N.SG15.PBE.UPF

1. You can submit PWmat tasks in different ways:

   mpirun -np 4 PWmat | tee output

Run the command directly

   #!/bin/bash
   #PBS -N SCF
   #PBS -l nodes=1:ppn=4
   #PBS -q batch
   #PBS -l walltime=100:00:00
 
   ulimit -s unlimited
   cd $PBS_O_WORKDIR
 
   mpirun -np 4 PWmat | tee output

Submit the task with a pbs script

1. For RELAXATION calculation, files to watch during relaxations.

RELAXSTEPS: concisely reports about the atomic relaxation steps. A typical RELAXSTEPS file looks like:

   It=   -1 CORR E=  -0.1267760205584E+05  Av_F=  0.61E+00 M_F=  0.41E+01 dE=  0.48E-03 dRho=  0.40E-04 SCF=    33 dL=  0.00E+00 p*F=  0.00E+00 p*F0=  0.00E+00 Fch=  0.00E+00
   It=    0  NEW E=  -0.1267351064854E+05  Av_F=  0.20E+01 M_F=  0.12E+02 dE=  0.21E-03 dRho=  0.38E-04 SCF=    18 dL= -0.37E+00 p*F=  0.29E+02 p*F0= -0.90E+01 Fch=  0.93E+00
   It=    1 CORR E=  -0.1267810094490E+05  Av_F=  0.17E+00 M_F=  0.71E+00 dE=  0.56E-04 dRho=  0.44E-04 SCF=    11 dL= -0.95E-01 p*F=  0.12E+00 p*F0= -0.90E+01 Fch=  0.10E+01
   It=    2  NEW E=  -0.1267804036855E+05  Av_F=  0.31E+00 M_F=  0.17E+01 dE=  0.26E-03 dRho=  0.42E-04 SCF=    12 dL= -0.83E-01 p*F=  0.36E+01 p*F0= -0.24E+01 Fch=  0.92E+00
   ...
   It=   16 CORR E=  -0.1267817922913E+05  Av_F=  0.21E-02 M_F=  0.67E-02 dE=  0.54E-04 dRho=  0.14E-04 SCF=     2 dL= -0.55E-03 p*F= -0.41E-02 p*F0= -0.60E-01 Fch=  0.72E+00
   It=   17 *END E=  -0.1267817922913E+05  Av_F=  0.21E-02 M_F=  0.67E-02 dE=  0.54E-04 dRho=  0.14E-04 SCF=     2 dL= -0.55E-03 p*F= -0.41E-02 p*F0= -0.60E-01 Fch=  0.72E+00

REPORT: more detailed information about every electronic and ionic step

1. Other important files.

final.config: holds the structure of the last ionic step, the structural result (also very important for restarting a relaxation)

MOVEMENT: holds the structures of every ionic step during relaxations.