[Pw_forum] The stress in the output of the scf.

[lyw1983]

Dear all,
   when I test the ecutwfc for CrO2, I found that the stress at the end of the output file change largely with differenr ecutwfc values, I choose the ultrasoft pseudopotential for Cr and O, the pseudopotential as follow:
  Cr  Cr.pbe-sp-van.UPF
  O   O.pbe-rrkjus.UPF
   what can cause this result and who can tell me?
   The input file as below:


. ../../environment/environment_2
for ecut in 30 35 40 45 50  
do
 rm -rf $TMP_DIR/*

cat > cro2.scf.in << EOF
 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='cro2',
    tstress = .true.
    tprnfor = .true.
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system
       ibrav=  6, celldm(1) = 8.3544825, celldm(3) =0.65957928, nat= 6, ntyp= 2,
    nspin = 2,  starting_magnetization6(1)=0.7,starting_magnetization(2)=0.0,ecutwfc =$ecut,ecutrho=400,
    occupations = 'smearing',smearing = 'methfessel-paxton',degauss = 0.03

 /
 &electrons
      mixing_beta = 0.7
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
 Cr  52.000  Cr.pbe-sp-van.UPF 
 O   15.999  O.pbe-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
Cr 0.000000  0.000000  0.000000
Cr 0.500000  0.500000  0.500000
O  0.301000  0.301000  0.000000
O  0.699000  0.699000  0.000000
O  0.199000  0.801000  0.500000
O  0.801000  0.199000  0.500000
K_POINTS {automatic}
4 4 6 0 0 0

EOF

$PARA_PREFIX /home/pwscf/pwscf_215/bin/pw.x $PARA_POSTFIX < cro2.scf.in >cro2.scf.out_$ecut
done
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