[Pw_forum] Convergency problem
Xiangmei Duan
duanxm at ts.infn.it
Tue Sep 14 17:55:00 CEST 2004
Dear all,
I'm doing the calculation about Mn interstitial on GaAs surface,
after more than ten interations during the relax, the total energy is
not increased, here is the last part of output total energy:
How could I improve the convergency by changing the parameters in my
script file? I aatached some of my input in this email.
total energy = -1348.23819235 ryd
total energy = -1327.13011185 ryd
total energy = -1341.60988407 ryd
total energy = -1349.71288652 ryd
total energy = -1349.85719511 ryd
total energy = -1350.07138881 ryd
total energy = -1350.09924336 ryd
total energy = -1350.11374237 ryd
total energy = -1350.11892289 ryd
total energy = -1350.11984485 ryd
total energy = -1350.12041556 ryd
total energy = -1350.12041117 ryd
total energy = -1350.11863313 ryd
total energy = -1350.12087127 ryd
total energy = -1350.12100493 ryd
total energy = -1350.12101537 ryd
total energy = -1350.12101720 ryd
total energy = -1350.12102032 ryd
! total energy = -1350.12102196 ryd
total energy = -1350.10301618 ryd
total energy = -1350.09532002 ryd
total energy = -1349.98729907 ryd
total energy = -1350.08369536 ryd
total energy = -1350.10486963 ryd
total energy = -1350.10692727 ryd
total energy = -1350.10705666 ryd
total energy = -1350.10706439 ryd
total energy = -1350.10707944 ryd
total energy = -1350.10708248 ryd
total energy = -1350.10708285 ryd
! total energy = -1350.10708300 ryd
total energy = -1350.11926724 ryd
Thanks,
Xiangmei
-------------- next part --------------
nr=relax
cat > $WORK_DIR/MnGaAs.in.$nr <<EOF
MnGaAs
MnGaAs
&control
calculation='relax'
prefix='MnGaAs'
restart_mode='restart',
pseudo_dir = '/u/cmptspd0/pseudo/',
outdir='/scratch/cmptspd0/Mn_GaAs',
tstress=.true.
tprnfor=.true.
/&end
&system
ibrav=8, celldm(1) = 29.698484810, celldm(2)=1.414213576,
celldm(3)=1.5,
nat=161, ntyp=4,
ecutwfc =30,
ecutrho=480.0,
starting_magnetization(1)=0.3,
starting_magnetization(2)=0.0,
nspin=2, ! spin-polarized calculation
occupations='smearing',
degauss=0.02,
smearing='cold',
/&end
&electrons
mixing_mode = 'plain'
mixing_beta = 0.3
conv_thr = 1.0d-6
/&end
&ions
/&end
ATOMIC_SPECIES
Mn 54.938049 MnPZus_15e.vdb.DB.UPF
As 74.92160 As.pz-bhs.UPF
Ga 69.723 Ga.pz-bhs.UPF
H 1.0 H.pz-vbc.UPF
ATOMIC_POSITIONS
As 0.000274353 0.010151170 -0.014220090
Ga 0.124258062 0.291489020 0.029300427
As -0.000300832 0.364809341 -0.013727106
Ga 0.123215578 0.643667551 0.029247753
As 0.249735551 0.010134067 -0.014395489
Ga 0.373058641 0.296090793 0.028793531
As 0.248018689 0.366282052 -0.015285817
Ga 0.369918405 0.643827284 0.024575924
As 0.500278156 0.010064914 -0.014279695
Ga 0.627275665 0.296689263 0.028904351
As 0.500324973 0.374349850 -0.008202865
Ga 0.633136633 0.626664084 0.007763100
As 0.749699478 0.010165204 -0.014357269
Ga 0.875453324 0.291177836 0.029268177
As 0.752295972 0.367078062 -0.014876608
Ga 0.875577332 0.644450215 0.028202565
As -0.000047263 0.718062106 -0.014241733
Ga 0.124848927 0.999094617 0.029709241
As -0.000380278 1.071809791 -0.013434437
Ga 0.124959343 1.350540005 0.029536104
As 0.244948987 0.719569291 -0.015130300
Ga 0.374929945 0.998198440 0.029645852
As 0.250190905 1.071698117 -0.013384160
Ga 0.374899376 1.351136590 0.029504665
As 0.498791118 0.710578908 -0.014793535
Ga 0.624945551 0.998490218 0.029802682
As 0.499766646 1.071665703 -0.013225950
Ga 0.625110212 1.350473362 0.029584967
As 0.752481146 0.718543212 -0.016205642
Ga 0.875058768 0.998028367 0.029684271
As 0.750225628 1.071483232 -0.013206040
Ga 0.875007134 1.351218202 0.029492460
Ga -0.000499487 0.441072009 0.121154337
As 0.124980084 0.175291849 0.126238509
Ga 0.000343335 0.086963415 0.119845539
As 0.125053778 0.529150637 0.127765860
As 0.375955011 0.176635143 0.123911826
Ga 0.250217077 0.088003414 0.118930130
As 0.375105231 0.530614069 0.126917214
Ga 0.250643184 0.440756597 0.120298141
Ga 0.501723527 0.436655529 0.135707080
As 0.624140894 0.177328732 0.123689598
Ga 0.500500573 0.087292475 0.119327156
As 0.626071837 0.530483448 0.131411891
As 0.874930505 0.174804255 0.126473076
Ga 0.748929751 0.088036499 0.119005968
As 0.875063700 0.529672181 0.126773909
Ga 0.750222042 0.441220576 0.121158298
Ga -0.000492560 1.147816489 0.121235065
As 0.124460548 0.882871309 0.126299340
Ga 0.000080843 0.794406432 0.120088987
As 0.124981806 1.236270956 0.127804678
As 0.375322298 0.881195706 0.125739220
Ga 0.249093306 0.794985344 0.120348588
As 0.374962940 1.236373533 0.127297144
Ga 0.250405490 1.147815538 0.121199580
Ga 0.499529675 1.147846233 0.121217781
As 0.623956593 0.880777281 0.124853400
Ga 0.499401076 0.790364831 0.119295724
As 0.625038904 1.236239343 0.127866144
As 0.874329132 0.881331512 0.126240128
Ga 0.748941646 0.792917652 0.119545181
As 0.874992355 1.236395351 0.127258120
Ga 0.750511913 1.147754322 0.121250011
As -0.000050039 0.000900621 0.248568646
Ga 0.124618972 0.268710812 0.252760629
As -0.000188508 0.353273996 0.248611559
Ga 0.124855300 0.620534079 0.252579944
As 0.250367305 0.001519920 0.248081237
Ga 0.372474165 0.266553249 0.252347164
As 0.249615139 0.353304057 0.248360475
Ga 0.375064026 0.622813000 0.253480643
As 0.499976445 0.001197526 0.248330269
Ga 0.627358908 0.267337224 0.252737246
As 0.499318822 0.347851433 0.253718353
Ga 0.624962345 0.621836445 0.254054350
As 0.749673891 0.001550912 0.248096392
Ga 0.875343534 0.268007606 0.252523769
As 0.750850368 0.353201048 0.248568269
Ga 0.875160186 0.621966343 0.253122835
As -0.000034647 0.707774702 0.248636793
Ga 0.124819715 0.974467070 0.253435108
As -0.000247626 1.059279268 0.248437639
Ga 0.125255364 1.327976450 0.252237555
As 0.249696885 0.707972443 0.248591439
Ga 0.374994083 0.973530720 0.252486417
As 0.250219850 1.059236605 0.248368988
Ga 0.374965231 1.329558083 0.252899144
As 0.499892087 0.707697060 0.249225821
Ga 0.624671154 0.973374323 0.252426889
As 0.499851674 1.059241104 0.248305440
Ga 0.625048937 1.327946957 0.252249187
As 0.750194322 0.707678924 0.248646913
Ga 0.874945072 0.973727687 0.252764082
As 0.749766474 1.059025393 0.248330350
Ga 0.874758703 1.329561604 0.252887836
Mn 0.505228233 0.545267797 0.011057257
Ga 0.000000000 0.441941740 0.375000000 0 0 0
As 0.125000000 0.176776700 0.375000000 0 0 0
Ga 0.000000000 0.088388350 0.375000000 0 0 0
As 0.125000000 0.530075000 0.375000000 0 0 0
Ga 0.250000000 0.441941740 0.375000000 0 0 0
As 0.375000000 0.176776700 0.375000000 0 0 0
Ga 0.250000000 0.088388350 0.375000000 0 0 0
As 0.375000000 0.530330000 0.375000000 0 0 0
Ga 0.500000000 0.441941740 0.375000000 0 0 0
As 0.625000000 0.176776700 0.375000000 0 0 0
Ga 0.500000000 0.088388350 0.375000000 0 0 0
Ga 0.750000000 0.441941740 0.375000000 0 0 0
As 0.875000000 0.176776700 0.375000000 0 0 0
Ga 0.750000000 0.088388350 0.375000000 0 0 0
As 0.875000000 0.530330000 0.375000000 0 0 0
Ga 0.000000000 1.146860000 0.375000000 0 0 0
As 0.125000000 0.881625000 0.375000000 0 0 0
Ga 0.000000000 0.795495000 0.375000000 0 0 0
As 0.125000000 1.237180000 0.375000000 0 0 0
Ga 0.250000000 1.146860000 0.375000000 0 0 0
As 0.375000000 0.881690000 0.375000000 0 0 0
Ga 0.250000000 0.795495000 0.375000000 0 0 0
As 0.375000000 1.237437000 0.375000000 0 0 0
Ga 0.500000000 1.146860000 0.375000000 0 0 0
As 0.625000000 0.881625000 0.375000000 0 0 0
Ga 0.500000000 0.795495000 0.375000000 0 0 0
As 0.625000000 1.237180000 0.375000000 0 0 0
Ga 0.750000000 1.146860000 0.375000000 0 0 0
As 0.875000000 0.881690000 0.375000000 0 0 0
Ga 0.750000000 0.795495000 0.375000000 0 0 0
As 0.875000000 1.237437000 0.375000000 0 0 0
H 0.000000000 0.000000000 0.500000000 0 0 0
H 0.125000000 0.265165040 0.500000000 0 0 0
H 0.000000000 0.353553391 0.500000000 0 0 0
H 0.125000000 0.618718434 0.500000000 0 0 0
H 0.250000000 0.005532630 0.500000000 0 0 0
H 0.375000000 0.265165040 0.500000000 0 0 0
H 0.250000000 0.353553391 0.500000000 0 0 0
H 0.375000000 0.618718434 0.500000000 0 0 0
H 0.500000000 0.005532630 0.500000000 0 0 0
H 0.625000000 0.265165040 0.500000000 0 0 0
H 0.500000000 0.353553391 0.500000000 0 0 0
H 0.625000000 0.618718434 0.500000000 0 0 0
H 0.750000000 0.005532630 0.500000000 0 0 0
H 0.875000000 0.265165040 0.500000000 0 0 0
H 0.750000000 0.353553391 0.500000000 0 0 0
H 0.875000000 0.618718434 0.500000000 0 0 0
H 0.000000000 0.707106781 0.500000000 0 0 0
H 0.125000000 0.972271824 0.500000000 0 0 0
H 0.000000000 1.060660172 0.500000000 0 0 0
H 0.125000000 1.325825215 0.500000000 0 0 0
H 0.250000000 0.707106781 0.500000000 0 0 0
H 0.375000000 0.972271824 0.500000000 0 0 0
H 0.250000000 1.060660172 0.500000000 0 0 0
H 0.375000000 1.325825215 0.500000000 0 0 0
H 0.500000000 0.707106781 0.500000000 0 0 0
H 0.625000000 0.972271824 0.500000000 0 0 0
H 0.500000000 1.060660172 0.500000000 0 0 0
H 0.625000000 1.325825215 0.500000000 0 0 0
H 0.750000000 0.707106781 0.500000000 0 0 0
H 0.875000000 0.972271824 0.500000000 0 0 0
H 0.750000000 1.060660172 0.500000000 0 0 0
H 0.875000000 1.325825215 0.500000000 0 0 0
K_POINTS
3
0.1666667 0.1767767 -0.3333333 0.3333333
-0.5000000 0.1767767 -0.3333333 0.3333333
-0.1666667 0.1767767 0.3333333 0.3333333
EOF
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