Dear Users
I am doing CO2 adsorption on different site of on LSM (Lanthanum strontium
manganese oxide) by making slab with vacancy and put CO2 Horizontal for
optimization. but I am not able to achieve convergence. &CONTROL
calculation = "relax"
max_seconds = 255000
prefix ="at_vac_w_vac_mn"
wf_collect = .true.
outdir ="./at_vac_with_vac_mn_co2_h_lsmo"
restart_mode = "from_scratch"
pseudo_dir =
"/net/pr2/projects/plgrid/plggkowalskigroup/LSMN/unit_cell/pseudo"
nstep = 100
etot_conv_thr = 1e-05
forc_conv_thr = 1e-04
/
&SYSTEM
ibrav = 0
nat = 62
ntyp = 5
nspin = 2
ecutwfc = 40
ecutrho = 400
occupations = "smearing"
smearing = "gaussian"
degauss = 0.01
starting_magnetization(1) = 0.00000e+00
starting_magnetization(2) = 0.00000e+00
starting_magnetization(3) = 0.00000e+00
starting_magnetization(4) = 2.00000e-01
starting_magnetization(5) = 0.00000e+00
/
&ELECTRONS
conv_thr = 1.00000e-8
electron_maxstep = 500
mixing_beta = 0.3
mixing_mode = "local-TF"
mixing_ndim = 16
startingpot = "atomic"
startingwfc = "atomic"
/
!&CELL
! cell_dynamics = "bfgs"
! cell_dofree = "xy"
!/
&IONS
ion_dynamics = "bfgs"
/
ATOMIC_SPECIES
Sr 87.62 Sr_pbe_v1.uspp.F.UPF
La 138.90550 La.paw.z_11.atompaw.wentzcovitch.v1.2.upf
O 15.99940 O.pbe-n-kjpaw_psl.0.1.UPF
Mn 54.93805 mn_pbe_v1.5.uspp.F.UPF
C 12.0107 C.pbe-n-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS (angstrom)
11.7136077881 0.0000000000 0.0000000000
0.0000000000 7.8171582222 0.0000000000
0.0000000000 0.0000000000 22.7961807251
ATOMIC_POSITIONS (crystal)
Sr 0.0130798817 0.0000000000 0.0066594030 0 0 0
Sr 0.6535999178 0.0000000000 0.0066600302 0 0 0
La 0.9872573614 0.5000002384 0.0086952625 0 0 0
La 0.6793797612 0.5000002384 0.0087018563 0 0 0
La 0.3333657682 0.5000002384 0.0098003056 0 0 0
La 0.3333233595 0.0000000000 0.0112157436 0 0 0
O 0.8333395124 0.0000000000 0.0651405975 0 0 0
O 0.1588126421 0.5000002384 0.0703922212 0 0 0
O 0.5078762174 0.5000002384 0.0704387650 0 0 0
O 0.0011400687 0.2498116494 0.0752166733 0 0 0
O 0.0011400687 0.7501887679 0.0752166733 0 0 0
O 0.6655253172 0.2497866005 0.0752189979 0 0 0
O 0.6655253172 0.7502138019 0.0752189979 0 0 0
Mn 0.8333309888 0.7567124963 0.0828603953 0 0 0
Mn 0.8333309888 0.2432879210 0.0828603953 0 0 0
Mn 0.1672633737 0.2528817057 0.0846149698 0 0 0
Mn 0.1672633737 0.7471187114 0.0846149698 0 0 0
Mn 0.4994073212 0.2528708578 0.0846213326 0 0 0
Mn 0.4994073212 0.7471296191 0.0846213326 0 0 0
O 0.3333358765 0.2813437581 0.0884692073 0 0 0
O 0.3333358765 0.7186566591 0.0884692073 0 0 0
O 0.8333247304 0.5000002384 0.0885327384 0 0 0
O 0.4809811711 0.0000000000 0.0896128490 0 0 0
O 0.1856872142 0.0000000000 0.0896384195 0 0 0
O 0.8294925094 0.2339300067 0.1652543992 1 1 1
O 0.8294925094 0.7660704256 0.1652543992 1 1 1
O 0.1627449393 0.2724642157 0.1673567593 1 1 1
O 0.1627449393 0.7275362014 0.1673567593 1 1 1
O 0.5079146028 0.2987020314 0.1691623330 1 1 1
O 0.5079146028 0.7012984156 0.1691623330 1 1 1
La 0.6795992851 0.5000002384 0.1768399924 1 1 1
Sr 0.6753929853 0.0000000000 0.1779667586 1 1 1
La 0.3240614832 0.5000002384 0.1782797128 1 1 1
La 0.3225297033 0.0000000000 0.1819995046 1 1 1
Sr 0.9942868352 0.0000000000 0.1845756322 1 1 1
La 0.0012125263 0.5000002384 0.1864952296 1 1 1
O 0.4987239539 0.0000000000 0.2438734025 1 1 1
O 0.8368064165 0.5000002384 0.2490165234 1 1 1
O 0.3373417854 0.2629555761 0.2520798147 1 1 1
O 0.3373417854 0.7370448708 0.2520798147 1 1 1
O 0.1747003645 0.0000000000 0.2533214092 1 1 1
O 0.9985492230 0.7473515272 0.2562651932 1 1 1
O 0.9985492230 0.2526489198 0.2562651932 1 1 1
O 0.1663693041 0.5000002384 0.2572857439 1 1 1
Mn 0.5035745502 0.7619497180 0.2575646043 1 1 1
Mn 0.5035745502 0.2380507291 0.2575646043 1 1 1
O 0.6630843878 0.7167779803 0.2589989901 1 1 1
O 0.6630843878 0.2832224667 0.2589989901 1 1 1
O 0.8205466866 0.0000000000 0.2604321837 1 1 1
Mn 0.8310156464 0.7525390983 0.2633571327 1 1 1
Mn 0.8310156464 0.2474613339 0.2633571327 1 1 1
Mn 0.1651871651 0.2507242561 0.2634103298 1 1 1
Mn 0.1651871651 0.7492761612 0.2634103298 1 1 1
C 0.5004862481 0.5196941154 0.3141969649 1 1 1
O 0.4003791277 0.5196877320 0.3141976205 1 1 1
O 0.6005934278 0.5196877320 0.3141976205 1 1 1
O 0.8333241939 0.7037017941 0.9926739931 0 0 0
O 0.8333241939 0.2962985933 0.9926739931 0 0 0
O 0.4808819592 0.7665545345 0.9963920116 0 0 0
O 0.4808819592 0.2334458828 0.9963920116 0 0 0
O 0.1857900918 0.2333388179 0.9963920116 0 0 0
O 0.1857900918 0.7666615844 0.9963920116 0 0 0
K_POINTS {automatic}
5 5 1 0 0 0
HUBBARD (ortho-atomic)
U Mn-3d 4.0
Forces are like this Total force = 0.201828 Total SCF correction =
0.000309
Total force = 0.229008 Total SCF correction = 0.000312
Total force = 0.118461 Total SCF correction = 0.000225
Total force = 0.098211 Total SCF correction = 0.000212
Total force = 0.100861 Total SCF correction = 0.000227
Total force = 0.084720 Total SCF correction = 0.000183
Total force = 0.075759 Total SCF correction = 0.000255
Total force = 0.071061 Total SCF correction = 0.000283
Total force = 0.068585 Total SCF correction = 0.000265
Total force = 0.066253 Total SCF correction = 0.000186
Total force = 0.060701 Total SCF correction = 0.000202
Total force = 0.055553 Total SCF correction = 0.000243
Total force = 0.053598 Total SCF correction = 0.000265
Total force = 0.052914 Total SCF correction = 0.000196
Total force = 0.053439 Total SCF correction = 0.000141
Total force = 0.053860 Total SCF correction = 0.000197
Total force = 0.051365 Total SCF correction = 0.000238
Total force = 0.045046 Total SCF correction = 0.000219
Total force = 0.036552 Total SCF correction = 0.000185
Total force = 0.031124 Total SCF correction = 0.000186
Total force = 0.029250 Total SCF correction = 0.000252
Total force = 0.027172 Total SCF correction = 0.000152
Total force = 0.023759 Total SCF correction = 0.000183
Total force = 0.020992 Total SCF correction = 0.000233
Total force = 0.020589 Total SCF correction = 0.000198
Total force = 0.017830 Total SCF correction = 0.000244
Total force = 0.016405 Total SCF correction = 0.000200
Total force = 0.014155 Total SCF correction = 0.000162
Total force = 0.012561 Total SCF correction = 0.000097
Total force = 0.012320 Total SCF correction = 0.000113
Total force = 0.009147 Total SCF correction = 0.000066
Total force = 0.007949 Total SCF correction = 0.000076
Total force = 0.006594 Total SCF correction = 0.000075
Total force = 0.008467 Total SCF correction = 0.000072
Total force = 0.005785 Total SCF correction = 0.000078
Total force = 0.004763 Total SCF correction = 0.000072
Total force = 0.004036 Total SCF correction = 0.000064
Total force = 0.003720 Total SCF correction = 0.000044
Total force = 0.003650 Total SCF correction = 0.000043
Total force = 0.003722 Total SCF correction = 0.000019
Total force = 0.003535 Total SCF correction = 0.000029
Total force = 0.003438 Total SCF correction = 0.000026
Total force = 0.003497 Total SCF correction = 0.000025
Total force = 0.003742 Total SCF correction = 0.000025
Total force = 0.004136 Total SCF correction = 0.000034
Total force = 0.003456 Total SCF correction = 0.000042
Total force = 0.003472 Total SCF correction = 0.000044
Total force = 0.003423 Total SCF correction = 0.000030
Total force = 0.003364 Total SCF correction = 0.000027
Total force = 0.003909 Total SCF correction = 0.000038
Total force = 0.004087 Total SCF correction = 0.000046
Total force = 0.004630 Total SCF correction = 0.000051
Total force = 0.004486 Total SCF correction = 0.000031
Total force = 0.004626 Total SCF correction = 0.000036
Total force = 0.005720 Total SCF correction = 0.000053
Total force = 0.006307 Total SCF correction = 0.000036
Total force = 0.008250 Total SCF correction = 0.000047
Total force = 0.009204 Total SCF correction = 0.000051
Total force = 0.009276 Total SCF correction = 0.000090
Total force = 0.013326 Total SCF correction = 0.000082
Total force = 0.014462 Total SCF correction = 0.000086
Total force = 0.031440 Total SCF correction = 0.000114
Total force = 0.016149 Total SCF correction = 0.000075
Total force = 0.015252 Total SCF correction = 0.000118
Total force = 0.011603 Total SCF correction = 0.000071
Total force = 0.018362 Total SCF correction = 0.000110
Total force = 0.022730 Total SCF correction = 0.000079
Total force = 0.019421 Total SCF correction = 0.000084
Total force = 0.007517 Total SCF correction = 0.000091
Total force = 0.011434 Total SCF correction = 0.000074
Total force = 0.008645 Total SCF correction = 0.000158
Total force = 0.009010 Total SCF correction = 0.000093
Total force = 0.008474 Total SCF correction = 0.000108
Total force = 0.008058 Total SCF correction = 0.000087
Best RegardsMonika
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