||
关注:
1) input.dat设置细节
2) 读取能量数据的一些细节
(1) input.dat
cat input.dat
################################ The Basic Parameters of CALYPSO ################################
# A string of one or several words contain a descriptive name of the system (max. 40 characters).
SystemName =CeH1
# Number of different atomic species in the simulation.
NumberOfSpecies = 2
# Element symbols of the different chemical species.
NameOfAtoms = Ce H
# Number of atoms for each chemical species in one formula unit.
NumberOfAtoms = 1 1
# The range of formula unit per cell in your simulation.
NumberOfFormula = 1 4
# The volume per formula unit. Unit is in angstrom^3.
Volume=0.0
# Minimal distance between atoms of each chemical species. Unit is in angstrom.
@DistanceOfIon
1.8 1.6
1.6 0.7
@End
# It determines which algorithm should be adopted in the simulation.
Ialgo = 2
# Ialgo = 1 for Global PSO
# Ialgo = 2 for Local PSO (default value)
# The proportion of the structures generated by PSO.
PsoRatio = 0.6
# The popu2ation size. Normally, it has a larger number for larger systems.
PopSize = 30
# It determines which local optimization method should be interfaced in the simulation.
ICode= 1
# ICode= 1 interfaced with VASP
# ICode= 2 interfaced with SIESTA
# ICode= 3 interfaced with GULP
# The number of lbest for local PSO
NumberOfLbest=4
# The Number of local optimization for each structure.
NumberOfLocalOptim= 3
# The command to perform local optimiztion calculation (e.g., VASP, SIESTA) on your computer.
Command = sh submit.sh
# The Max step for iteration
MaxStep =50
# If True, a previous calculation will be continued.
PickUp= F
# At which step will the previous calculation be picked up.
PickStep =5
# If True, the local optimizations performed by parallel
Parallel= F
# The number node for parallel
NumberOfParallel=4
(2) vegP
#!/bin/sh
rm -f pv_et.txt
for file in OUTCAR_*4
do
pre=$(awk '/external pressure/{ print $4+$9 }' $file |tail -n 1)
vol=$(awk '/volume of cell/{print $5}' $file |tail -n 1)
et=$(awk '$3=="TOTEN"{print $5}' $file |tail -n 1)
#et=$(awk '/free energy TOTEN/{print $5}' $file |tail -n 1)
echo $pre \ \ $vol \ \ $et \ \ $file >> vv_et.txt
done
cat vv_et.txt|sort -n -k 1 >pv_et.txt
rm vv_et.txt
a=$(awk '{print NR}' pv_et.txt)
echo $a
exit
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