ATAT step1

Описание: ATAT

□ Usage
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◇ Interfacing MAPS with other first-principles codes (PWscf)
1. cd $HOME/atat/glue/qe/example/INPUT
(makelat Mo,W fcc,bcc, hcp
makelat Ca,Mg:O rocksalt)
2. cp ../../runstruct_qe ./
3. gedit runstruct_qe
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KPPRA=50
PWCOMMAND="mpirun -np 2 $HOME/qe-6.3/bin/pw.x"
PseudoDIR=../
CUT_WFC=20
CUT_CHG=160
DEGAUSS=0.2
celldm(1) = 1.8897,
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2. maps -d &
3. touch ready
wait until atat code show "done!."
4. cd 0
5. ../runstruct_qe &
6. cat energy
7. cd ..
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1) gedit runstruct_qe &
(if you desire better result, you change parameters)
(gedit vasp.wrap & for VASP)
2) cd 0
3) ../runstruct_qe &
4) cat energy
5) cd ..
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8. pollmach ~/atat/glue/qe/example/INPUT/runstruct_qe
or
pollmach $HOME/atat/glue/qe/example/INPUT/runstruct_qe
9. touch stop
10. touch stoppoll
11. mapsrep
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Need input file
・ lat.in
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a b c alpha beta gamma (coordinate system)
unit cell
x1 y1 z1
x2 y2 z2
x3 y3 z3
x, y, z atom,atom,...
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・ qe.param
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ppW W 183.80 W.GTH_LDA.UPF
ppMo Mo 12.011 Mo.GTH_LDA.UPF
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・ pseudo potential file
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