H diffusion in a frozen Ir lattice

atom.config

     5
 LATTICE
      3.84347853     0.00000000     0.00000000
      0.00000000     3.84347853     0.00000000
      0.00000000     0.00000000     3.84347853
 POSITION
  77     0.12500000     0.12500000     0.12500000 0 0 0
  77     0.12500937     0.63473653     0.63473930 1 1 1
  77     0.63473766     0.12500788     0.63474031 1 1 1
  77     0.63473926     0.63473848     0.12501068 1 1 1
   1     0.47985749     0.47985229     0.47985339 1 1 1
 DIMER_DIR_N
  77         0.000000000000000         0.000000000000000         0.000000000000000 #element number, fractional coordinates of direction
  77        -0.012059410733252        -0.012827111941020        -0.008025300664088
  77        -0.013847872075022        -0.009967273033432        -0.007927057981427
  77        -0.013434331335085        -0.012626295573776        -0.003144488942515
   1         0.071022910801012         0.074799719412651         0.085081889050619

DIMER_DIR_N: specifies the initial direction along the dimer.

etot.input

 1  4
 JOB = DIMER
 IN.ATOM = atom.config
 IN.PSP1 = Ir.SG15.PBE.UPF
 IN.PSP2 = H.SG15.PBE.UPF
 ECUT = 50
 ECUT2 = 200
 MP_N123 = 5 5 5 0 0 0 3
 E_ERROR = 0.0
 FERMIDE = 0.2

JOB = DIMER: specifies a calculation of dimer method.

Ir.SG15.PBE.UPF, H.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 DIMER calculation, the final configuration is writen in final.config, the configurations of each translation step ore in MOVEMENT.

Another file DIMERSTEPS can be used to check the convergency, dates in DIMERSTEPS:

STEP         FORCE      FORCE/dR        ENERGY     CURVATURE         ANGLE        NSTEPS      DISTANCE
        MAX(eV/Ang) ROT(eV/Ang^2)          (eV)                         ROT           ROT         TRANS
    1       0.97540       3.24074  -11578.64674      -0.04126       0.04787             1       0.10000
    2       0.33231       1.08127  -11578.67713      -0.03043       0.03043             1      -0.07131
    3       0.40229       1.16503  -11578.67639      -0.02366       0.01931             1       0.02685
    4       0.19611       0.94741  -11578.68556      -0.02616       0.01533             1       0.10000
    5       0.19684       0.70913  -11578.68577      -0.02493       0.01250             1      -0.00189
    6       0.21610       1.98167  -11578.68433      -0.02524       0.02234             1       0.10000
    7       0.15590       1.31524  -11578.68344      -0.02669       0.01483             1       0.03999
    8       0.27853       1.01864  -11578.68047      -0.02487       0.01141             1       0.04234
    9       0.07919       0.72661  -11578.68151      -0.02434       0.01165             1       0.02893
    10       0.07897       0.88689  -11578.68147      -0.02679       0.01048             1       0.00062
    11       0.08531       0.57502  -11578.68097      -0.02615       0.00763             1       0.01706
    12       0.02929       1.68360  -11578.68063      -0.02664       0.02057             1       0.03746 *