Charge system relaxation calculation
Relaxation for C-doped BN system
Input files
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
提示
- 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
提示
B.SG15.PEB.UPF, C.SG15.PBE.UPF, and N.SG15.PBE.UPF are the pseudopotential files.
Calculations
- You can submit PWmat tasks in different ways:
mpirun -np 4 PWmat | tee output
Note
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
Note
Submit the task with a pbs script
- 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
- 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.