[Pw_forum] Fwd: Atoms moving into Vacuum
Dipak Thakur
deepak.p.thakur at gmail.com
Fri Dec 23 14:53:08 CET 2011
Dear All,
I am trying to optimize hydroxyapatite 1x1x2 and 1x1x1.
However, the atoms in the unit cell move into vacuum above the slab. See
the figure below.
That is while optimization [scf] all the atoms move such that they occupy
the vacuum above.
I have worked with graphene but never faced such problems.
Can any one help me understanding why this might be happening.
Below is my input file.
----------------------------------------------------------------------------------------------------------------------------------------------
&CONTROL
Calculation = "relax" ,
restart_mode = 'from_scratch' ,
outdir ='/usr/espresso-4.3.2/',
pseudo_dir = '/usr/espresso-4.3.2/pseudo/',
disk_io = 'default' ,
verbosity = 'default' ,
etot_conv_thr = 1.D-4 ,
forc_conv_thr = 1.D-3 ,
nstep = 500 ,
dt = 40 ,
/
&SYSTEM
ibrav = 0,
nat = 96,
ntyp = 4,
ecutwfc = 10 ,
ecutrho = 80 ,
occupations = 'smearing' ,
degauss = 0.02 ,
/
&ELECTRONS
electron_maxstep = 300,
Conv_thr = 1.0d-8 ,
mixing_mode = 'plain' ,
mixing_beta = 0.5 ,
diagonalization = 'cg' ,
diago_cg_maxiter = 50,
/
&IONS
/
CELL_PARAMETERS
17.80868385387 0.00000000000 0.00000000000
-8.90434192693 15.42277262532 0.00000000000
0.00000000000 0.00000000000 25.99871311373
ATOMIC_SPECIES
Ca 40.07800 Ca.pz-n-vbc.UPF
P 39.09830 P.pz-van_ak.UPF
O 15.99940 O.pz-van_ak.UPF
H 1.007940 H.pz-van_ak.UPF
ATOMIC_POSITIONS angstrom
Ca -0.4710847875E-11 5.440920259 0.1031844561E-01
Ca -0.4710847875E-11 5.440920259 6.889282188
Ca 4.711975164 2.720460129 13.74760904
Ca 4.711975164 2.720460129 6.868645296
Ca 4.711975164 2.720460129 3.449800317
Ca 4.711975164 2.720460129 10.32876406
Ca 0.4713197894E-11 5.440920259 3.429163425
Ca 0.4713197894E-11 5.440920259 10.30812717
Ca -2.355045187 8.107515277 1.719740935
Ca -2.355045187 8.107515277 8.598704677
Ca 7.067020351 0.5386511056E-01 12.03818655
Ca 7.067020351 0.5386511056E-01 5.159222806
Ca 1.225113543 2.014228680 5.159222806
Ca 1.225113543 2.014228680 12.03818655
Ca 3.486861621 6.147151708 1.719740935
Ca 3.486861621 6.147151708 8.598704677
Ca -1.131816434 2.068093790 1.719740935
Ca -1.131816434 2.068093790 8.598704677
Ca 5.843791598 6.093286598 12.03818655
Ca 5.843791598 6.093286598 5.159222806
P 2.020966148 3.007468673 1.719740935
P 2.020966148 3.007468673 8.598704677
P 2.691009016 5.153911715 12.03818655
P 2.691009016 5.153911715 5.159222806
P -1.594061198 3.253942361 5.159222806
P -1.594061198 3.253942361 12.03818655
P 6.306036362 4.907438027 1.719740935
P 6.306036362 4.907438027 8.598704677
P 5.808922982 0.2464736877 1.719740935
P 5.808922982 0.2464736877 8.598704677
P -1.096947818 7.914906700 12.03818655
P -1.096947818 7.914906700 5.159222806
O 0.8104597282 3.956637212 1.719740935
O 0.8104597282 3.956637212 8.598704677
O 3.901515436 4.204743176 12.03818655
O 3.901515436 4.204743176 5.159222806
O 6.402631853 2.680197319 5.159222806
O 6.402631853 2.680197319 12.03818655
O -1.690656689 5.481183068 1.719740935
O -1.690656689 5.481183068 8.598704677
O 0.8801969606 6.884940495 1.719740935
O 0.8801969606 6.884940495 8.598704677
O 3.831778203 1.276439893 12.03818655
O 3.831778203 1.276439893 5.159222806
O 3.343146379 3.795858018 1.719740935
O 3.343146379 3.795858018 8.598704677
O 1.368828785 4.365522369 12.03818655
O 1.368828785 4.365522369 5.159222806
O -1.615736284 4.793178702 5.159222806
O -1.615736284 4.793178702 12.03818655
O 6.327711448 3.368201686 1.719740935
O 6.327711448 3.368201686 8.598704677
O 4.465067665 0.9973206834 1.719740935
O 4.465067665 0.9973206834 8.598704677
O 0.2469074986 7.164059704 12.03818655
O 0.2469074986 7.164059704 5.159222806
O 2.023793333 2.104820002 0.4829032547
O 2.023793333 2.104820002 7.361866997
O 2.688181831 6.056560386 13.27502423
O 2.688181831 6.056560386 6.396060487
O -0.8109309257 2.805066439 3.922385126
O -0.8109309257 2.805066439 10.80134887
O 5.522906090 5.356313949 2.956578616
O 5.522906090 5.356313949 9.835542358
O 6.589226069 0.7002464373 0.4829032547
O 6.589226069 0.7002464373 7.361866997
O -1.877250905 7.461133951 13.27502423
O -1.877250905 7.461133951 6.396060487
O 2.688181831 6.056560386 3.922385126
O 2.688181831 6.056560386 10.80134887
O 2.023793333 2.104820002 2.956578616
O 2.023793333 2.104820002 9.835542358
O 5.522906090 5.356313949 0.4829032547
O 5.522906090 5.356313949 7.361866997
O -0.8109309257 2.805066439 13.27502423
O -0.8109309257 2.805066439 6.396060487
O -1.877250905 7.461133951 3.922385126
O -1.877250905 7.461133951 10.80134887
O 6.589226069 0.7002464373 2.956578616
O 6.589226069 0.7002464373 9.835542358
O 0.000000000 0.000000000 1.341397930
O 0.000000000 0.000000000 8.220361672
O 0.000000000 0.000000000 12.41652955
O 0.000000000 0.000000000 5.537565812
O 0.000000000 0.000000000 4.780879801
O 0.000000000 0.000000000 11.65984354
O 0.000000000 0.000000000 2.098083941
O 0.000000000 0.000000000 8.977047683
H 0.000000000 0.000000000 0.4182409955
H 0.000000000 0.000000000 7.297204737
H 0.000000000 0.000000000 13.33968649
H 0.000000000 0.000000000 6.460722746
H 0.000000000 0.000000000 3.857722866
H 0.000000000 0.000000000 10.73668661
H 0.000000000 0.000000000 3.021240875
H 0.000000000 0.000000000 9.900204617
K_POINTS automatic
1 1 1 0 0 0
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