[QE-users] Dielectric function calculation using epsilon.x
Ait Lamine, Lahcen
lahcen.aitlamine at edu.uiz.ac.ma
Tue Dec 5 12:14:09 CET 2023
Dear experts,
I used the epsilon.x post processing code to calculate the dielectric
function of a uniaxial material (ZnO) with a wurtzite hexagonal structure.
I obtained some disturbances in the elements of the dielectric tensors
along the x and y axes, which are expected to be almost equal. Below, you
will find some obtained values of the real part of the dielectric function.
- Part of the output file of the real part of dielectric function:
# energy grid [eV] epsr_x epsr_y epsr_z
# plasmon frequences [eV]: 14.627589295 14.677369642 14.446354184
0.000000000 18.922988610 18.618375287 14.192494432
0.025041736 18.933113973 18.628003779 14.198207465
0.050083472 18.963526887 18.656925069 14.215374417
0.075125209 19.014335151 18.705244230 14.244078578
0.100166945 19.085709122 18.773128155 14.284457818
0.125208681 19.177866336 18.860791955 14.336702932
0.150250417 19.291046919 18.968477188 14.401054849
0.175292154 19.425476280 19.096418801 14.477800143
0.200333890 19.581309760 19.244796033 14.567264017
0.225375626 19.758551444 19.413660362 14.669799541
0.250417362 19.956935821 19.602830378 14.785771400
0.275459098 20.175755947 19.811739089 14.915531602
0.300500835 20.413614809 20.039212833 15.059383507
0.325542571 20.668066888 20.283152393 15.217528905
0.350584307 20.935104146 20.540075410 15.389990581
0.375626043 21.208424865 20.804464840 15.576499486
0.400667780 21.478406815 21.067852594 15.776330948
0.425709516 21.730694827 21.317555999 15.988067813
0.450751252 21.944323131 21.534991138 16.209259550
0.475792988 22.089360870 21.693541959 16.435934903
0.500834725 22.124263850 21.756126325 16.661912389
0.525876461 21.993548958 21.672966712 16.877840663
0.550918197 21.627208660 21.380758472 17.069898017
0.575959933 20.944453722 20.805447459 17.218106549
0.601001669 19.865408864 19.871784752 17.294311943
0.626043406 18.333722726 18.522446183 17.260116115
0.651085142 16.348170232 16.745686867 17.065528981
0.676126878 13.991416735 14.602373042 16.649903505
0.701168614 11.435360773 12.235308929 15.947687976
0.726210351 8.907967121 9.846345501 14.901899914
0.751252087 6.630806607 7.644919102 13.486275950
0.776293823 4.760052233 5.792695228 11.731009446
0.801335559 3.360722532 4.371985600 9.738481050
0.826377295 2.417949589 3.387461385 7.672776840
0.851419032 1.867550392 2.790076088 5.719302247
0.876460768 1.626289108 2.505507314 4.032807851
0.901502504 1.612075793 2.455569876 2.701894195
0.926544240 1.753492487 2.569744109 1.744365786
0.951585977 1.991951326 2.788947760 1.126176923
0.976627713 2.279975521 3.064793821 0.787279862
1.001669449 2.578007890 3.356880884 0.662278835
1.026711185 2.851157304 3.629722009 0.692262349
1.051752922 3.066794104 3.850356606 0.829414284
1.076794658 3.193854648 3.987567566 1.037356953
1.101836394 3.204836067 4.013702617 1.289596815
1.126878130 3.081203895 3.909841310 1.567472910
1.151919866 2.821522818 3.673694694 1.858261148
1.176961603 2.448820372 3.326911091 2.153639577
1.202003339 2.011313254 2.916077134 2.448489437
1.227045075 1.572410086 2.503268617 2.739927910
1.252086811 1.192953726 2.148755031 3.026502093
1.277128548 0.915096116 1.894895574 3.307550799
1.302170284 0.755842892 1.759287908 3.582767708
1.327212020 0.710765486 1.737994056 3.851951473
1.352253756 0.762658135 1.813873978 4.114871207
1.377295492 0.889794912 1.964698117 4.371165768
1.402337229 1.071322166 2.168465077 4.620222739
1.427378965 1.289777880 2.405816663 4.861013698
1.452420701 1.531698924 2.660465281 5.091881646
1.477462437 1.787263911 2.918581273 5.310290621
1.502504174 2.049591529 3.167803024 5.512569387
1.527545910 2.314013109 3.396296769 5.693720382
1.552587646 2.577448942 3.592210737 5.847418994
1.577629382 2.837922159 3.743908095 5.966364623
1.602671119 3.094204402 3.841389708 6.043092314
1.627712855 3.345573243 3.879068877 6.071150707
1.652754591 3.591650906 3.859254815 6.046303465
1.677796327 3.832276063 3.794488047 5.967463953
1.702838063 4.067342542 3.706332459 5.837590146
1.727879800 4.296547270 3.619741417 5.665048220
1.752921536 4.519040438 3.555219647 5.465003391
1.777963272 4.733028229 3.522810958 5.258873156
1.803005008 4.935387092 3.520477700 5.070152360
1.828046745 5.121316567 3.536418212 4.917726744
1.853088481 5.284056522 3.553267233 4.810287142
1.878130217 5.414771638 3.552569629 4.744741036
1.903171953 5.502839235 3.518926906 4.708633966
1.928213689 5.536880989 3.443460543 4.684675671
1.953255426 5.506805616 3.325715530 4.655585627
1.978297162 5.406718771 3.172992896 4.608325583
2.003338898 5.237862868 2.997387643 4.537094769
2.028380634 5.010259805 2.812636791 4.444310993
2.053422371 4.742024753 2.632825356 4.339081532
2.078464107 4.456292084 2.472554481 4.233676313
2.103505843 4.176661432 2.346273116 4.139417536
2.128547579 3.922680620 2.265649360 4.063480456
2.153589316 3.706928630 2.236533621 4.007642754
2.178631052 3.534458508 2.257808333 3.969312342
2.203672788 3.404246493 2.322708490 3.944120611
2.228714524 3.311692099 2.421433763 3.928492308
2.253756260 3.251050446 2.543625500 3.920792689
2.278797997 3.216855769 2.679999778 3.920899614
2.303839733 3.204210430 2.823076380 3.929133096
2.328881469 3.208734828 2.967199517 3.945376886
2.353923205 3.226911572 3.108121739 3.968515543
2.378964942 3.256618987 3.242496983 3.996163708
2.404006678 3.297117845 3.367598475 4.024960937
2.429048414 3.348257598 3.481299059 4.051514155
2.454090150 3.409406583 3.581997091 4.073438302
2.479131886 3.478665822 3.668142111 4.089768938
2.504173623 3.552529621 3.737460564 4.100526489
2.529215359 3.625981206 3.786503889 4.105718427
2.554257095 3.693011490 3.811164050 4.104196356
2.579298831 3.747401981 3.808256047 4.092867111
2.604340568 3.783509261 3.777601501 4.066799179
2.629382304 3.797000217 3.723632887 4.020355476
2.654424040 3.785708137 3.655509786 3.948876629
2.679465776 3.750526508 3.585283720 3.850347812
2.704507513 3.695729937 3.524745695 3.726773164
2.729549249 3.628060178 3.482465615 3.584866228
2.754590985 3.554623680 3.462312438 3.435270854
2.779632721 3.480536058 3.463665511 3.289947001
2.804674457 3.407535807 3.482635268 3.158700108
2.829716194 3.334251084 3.513500032 3.046658657
2.854757930 3.257838606 3.549948740 2.953867334
2.879799666 3.175934297 3.586004930 2.876868561
2.904841402 3.087796740 3.616548073 2.811295562
2.929883139 2.994322940 3.637463532 2.754244478
2.954924875 2.897587485 3.645745512 2.705423610
2.979966611 2.800695580 3.639962769 2.666813535
3.005008347 2.708016314 3.621089203 2.641352856
Here is the method I followed to perform the calculations:
First, I generated the 885 k-points grid using kpoints.x with the following
method:
***************************************************
* *
* Welcome to the special points world! *
*________________________________________________ *
* 1 = cubic p (sc ) 8 = orthor p (so ) *
* 2 = cubic f (fcc) 9 = orthor base-cent. *
* 3 = cubic i (bcc) 10 = orthor face-cent. *
* 4 = hex & trig p 11 = orthor body-cent. *
* 5 = trigonal r 12 = monoclinic p *
* 6 = tetrag p (st ) 13 = monocl base-cent. *
* 7 = tetrag i (bct) 14 = triclinic p *
***************************************************
bravais lattice >> 4
filout [mesh_k] >> 885-Grid
enter celldm(3) >> 1.584263924
mesh: n1 n2 n3 >> 8 8 5
mesh: k1 k2 k3 (0 no shift, 1 shifted) >> 0 0 0
write all k? [f] >> y
# of k-points == 320 of 320
Then, I performed the SCF calculation, considering the input file provided
below.
Afterward, I extracted the dielectric function using epsilon.x, considering
the input file provided below.
- The input file of SCF calculation:
&CONTROL
calculation = 'scf' ,
outdir = './out/' ,
pseudo_dir = './pseudo/' ,
prefix = 'Wurtzite-ZnO' ,
verbosity = 'high' ,
/
&SYSTEM
ibrav = 4,
celldm(1) = 6.020018068,
celldm(3) = 1.584263924,
nat = 4,
ntyp = 2,
ecutwfc = 60 ,
ecutrho = 720 ,
nbnd = 40,
nosym = .true. ,
noinv = .true. ,
occupations = 'fixed' ,
/
&ELECTRONS
conv_thr = 1.d-8 ,
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
Zn 65.38 Zn.pw-mt_fhi.UPF
O 15.999 O.pw-mt_fhi.UPF
ATOMIC_POSITIONS crystal
Zn 0.3333333330 0.6666666660 0.0016434277
O 0.3333333330 0.6666666660 0.3800565723
Zn 0.6666666660 0.3333333330 0.5016434277
O 0.6666666660 0.3333333330 0.8800565723
K_POINTS crystal
320
0.0000000 0.0000000 0.0000000 1.0
0.1250000 0.0721688 0.0000000 1.0
0.2500000 0.1443376 0.0000000 1.0
0.3750000 0.2165064 0.0000000 1.0
0.5000000 0.2886751 0.0000000 1.0
0.6250000 0.3608439 0.0000000 1.0
0.7500000 0.4330127 0.0000000 1.0
0.8750000 0.5051815 0.0000000 1.0
0.0000000 0.1443376 0.0000000 1.0
0.1250000 0.2165064 0.0000000 1.0
0.2500000 0.2886751 0.0000000 1.0
0.3750000 0.3608439 0.0000000 1.0
0.5000000 0.4330127 0.0000000 1.0
0.6250000 0.5051815 0.0000000 1.0
0.7500000 0.5773503 0.0000000 1.0
0.8750000 0.6495191 0.0000000 1.0
0.0000000 0.2886751 0.0000000 1.0
0.1250000 0.3608439 0.0000000 1.0
0.2500000 0.4330127 0.0000000 1.0
0.3750000 0.5051815 0.0000000 1.0
0.5000000 0.5773503 0.0000000 1.0
0.6250000 0.6495191 0.0000000 1.0
0.7500000 0.7216878 0.0000000 1.0
0.8750000 0.7938566 0.0000000 1.0
0.0000000 0.4330127 0.0000000 1.0
0.1250000 0.5051815 0.0000000 1.0
0.2500000 0.5773503 0.0000000 1.0
0.3750000 0.6495191 0.0000000 1.0
0.5000000 0.7216878 0.0000000 1.0
0.6250000 0.7938566 0.0000000 1.0
0.7500000 0.8660254 0.0000000 1.0
0.8750000 0.9381942 0.0000000 1.0
0.0000000 0.5773503 0.0000000 1.0
0.1250000 0.6495191 0.0000000 1.0
0.2500000 0.7216878 0.0000000 1.0
0.3750000 0.7938566 0.0000000 1.0
0.5000000 0.8660254 0.0000000 1.0
0.6250000 0.9381942 0.0000000 1.0
0.7500000 1.0103630 0.0000000 1.0
0.8750000 1.0825318 0.0000000 1.0
0.0000000 0.7216878 0.0000000 1.0
0.1250000 0.7938566 0.0000000 1.0
0.2500000 0.8660254 0.0000000 1.0
0.3750000 0.9381942 0.0000000 1.0
0.5000000 1.0103630 0.0000000 1.0
0.6250000 1.0825318 0.0000000 1.0
0.7500000 1.1547005 0.0000000 1.0
0.8750000 1.2268693 0.0000000 1.0
0.0000000 0.8660254 0.0000000 1.0
0.1250000 0.9381942 0.0000000 1.0
0.2500000 1.0103630 0.0000000 1.0
0.3750000 1.0825318 0.0000000 1.0
0.5000000 1.1547005 0.0000000 1.0
0.6250000 1.2268693 0.0000000 1.0
0.7500000 1.2990381 0.0000000 1.0
0.8750000 1.3712069 0.0000000 1.0
0.0000000 1.0103630 0.0000000 1.0
0.1250000 1.0825318 0.0000000 1.0
0.2500000 1.1547005 0.0000000 1.0
0.3750000 1.2268693 0.0000000 1.0
0.5000000 1.2990381 0.0000000 1.0
0.6250000 1.3712069 0.0000000 1.0
0.7500000 1.4433757 0.0000000 1.0
0.8750000 1.5155445 0.0000000 1.0
0.0000000 0.0000000 0.1262416 1.0
0.1250000 0.0721688 0.1262416 1.0
0.2500000 0.1443376 0.1262416 1.0
0.3750000 0.2165064 0.1262416 1.0
0.5000000 0.2886751 0.1262416 1.0
0.6250000 0.3608439 0.1262416 1.0
0.7500000 0.4330127 0.1262416 1.0
0.8750000 0.5051815 0.1262416 1.0
0.0000000 0.1443376 0.1262416 1.0
0.1250000 0.2165064 0.1262416 1.0
0.2500000 0.2886751 0.1262416 1.0
0.3750000 0.3608439 0.1262416 1.0
0.5000000 0.4330127 0.1262416 1.0
0.6250000 0.5051815 0.1262416 1.0
0.7500000 0.5773503 0.1262416 1.0
0.8750000 0.6495191 0.1262416 1.0
0.0000000 0.2886751 0.1262416 1.0
0.1250000 0.3608439 0.1262416 1.0
0.2500000 0.4330127 0.1262416 1.0
0.3750000 0.5051815 0.1262416 1.0
0.5000000 0.5773503 0.1262416 1.0
0.6250000 0.6495191 0.1262416 1.0
0.7500000 0.7216878 0.1262416 1.0
0.8750000 0.7938566 0.1262416 1.0
0.0000000 0.4330127 0.1262416 1.0
0.1250000 0.5051815 0.1262416 1.0
0.2500000 0.5773503 0.1262416 1.0
0.3750000 0.6495191 0.1262416 1.0
0.5000000 0.7216878 0.1262416 1.0
0.6250000 0.7938566 0.1262416 1.0
0.7500000 0.8660254 0.1262416 1.0
0.8750000 0.9381942 0.1262416 1.0
0.0000000 0.5773503 0.1262416 1.0
0.1250000 0.6495191 0.1262416 1.0
0.2500000 0.7216878 0.1262416 1.0
0.3750000 0.7938566 0.1262416 1.0
0.5000000 0.8660254 0.1262416 1.0
0.6250000 0.9381942 0.1262416 1.0
0.7500000 1.0103630 0.1262416 1.0
0.8750000 1.0825318 0.1262416 1.0
0.0000000 0.7216878 0.1262416 1.0
0.1250000 0.7938566 0.1262416 1.0
0.2500000 0.8660254 0.1262416 1.0
0.3750000 0.9381942 0.1262416 1.0
0.5000000 1.0103630 0.1262416 1.0
0.6250000 1.0825318 0.1262416 1.0
0.7500000 1.1547005 0.1262416 1.0
0.8750000 1.2268693 0.1262416 1.0
0.0000000 0.8660254 0.1262416 1.0
0.1250000 0.9381942 0.1262416 1.0
0.2500000 1.0103630 0.1262416 1.0
0.3750000 1.0825318 0.1262416 1.0
0.5000000 1.1547005 0.1262416 1.0
0.6250000 1.2268693 0.1262416 1.0
0.7500000 1.2990381 0.1262416 1.0
0.8750000 1.3712069 0.1262416 1.0
0.0000000 1.0103630 0.1262416 1.0
0.1250000 1.0825318 0.1262416 1.0
0.2500000 1.1547005 0.1262416 1.0
0.3750000 1.2268693 0.1262416 1.0
0.5000000 1.2990381 0.1262416 1.0
0.6250000 1.3712069 0.1262416 1.0
0.7500000 1.4433757 0.1262416 1.0
0.8750000 1.5155445 0.1262416 1.0
0.0000000 0.0000000 0.2524832 1.0
0.1250000 0.0721688 0.2524832 1.0
0.2500000 0.1443376 0.2524832 1.0
0.3750000 0.2165064 0.2524832 1.0
0.5000000 0.2886751 0.2524832 1.0
0.6250000 0.3608439 0.2524832 1.0
0.7500000 0.4330127 0.2524832 1.0
0.8750000 0.5051815 0.2524832 1.0
0.0000000 0.1443376 0.2524832 1.0
0.1250000 0.2165064 0.2524832 1.0
0.2500000 0.2886751 0.2524832 1.0
0.3750000 0.3608439 0.2524832 1.0
0.5000000 0.4330127 0.2524832 1.0
0.6250000 0.5051815 0.2524832 1.0
0.7500000 0.5773503 0.2524832 1.0
0.8750000 0.6495191 0.2524832 1.0
0.0000000 0.2886751 0.2524832 1.0
0.1250000 0.3608439 0.2524832 1.0
0.2500000 0.4330127 0.2524832 1.0
0.3750000 0.5051815 0.2524832 1.0
0.5000000 0.5773503 0.2524832 1.0
0.6250000 0.6495191 0.2524832 1.0
0.7500000 0.7216878 0.2524832 1.0
0.8750000 0.7938566 0.2524832 1.0
0.0000000 0.4330127 0.2524832 1.0
0.1250000 0.5051815 0.2524832 1.0
0.2500000 0.5773503 0.2524832 1.0
0.3750000 0.6495191 0.2524832 1.0
0.5000000 0.7216878 0.2524832 1.0
0.6250000 0.7938566 0.2524832 1.0
0.7500000 0.8660254 0.2524832 1.0
0.8750000 0.9381942 0.2524832 1.0
0.0000000 0.5773503 0.2524832 1.0
0.1250000 0.6495191 0.2524832 1.0
0.2500000 0.7216878 0.2524832 1.0
0.3750000 0.7938566 0.2524832 1.0
0.5000000 0.8660254 0.2524832 1.0
0.6250000 0.9381942 0.2524832 1.0
0.7500000 1.0103630 0.2524832 1.0
0.8750000 1.0825318 0.2524832 1.0
0.0000000 0.7216878 0.2524832 1.0
0.1250000 0.7938566 0.2524832 1.0
0.2500000 0.8660254 0.2524832 1.0
0.3750000 0.9381942 0.2524832 1.0
0.5000000 1.0103630 0.2524832 1.0
0.6250000 1.0825318 0.2524832 1.0
0.7500000 1.1547005 0.2524832 1.0
0.8750000 1.2268693 0.2524832 1.0
0.0000000 0.8660254 0.2524832 1.0
0.1250000 0.9381942 0.2524832 1.0
0.2500000 1.0103630 0.2524832 1.0
0.3750000 1.0825318 0.2524832 1.0
0.5000000 1.1547005 0.2524832 1.0
0.6250000 1.2268693 0.2524832 1.0
0.7500000 1.2990381 0.2524832 1.0
0.8750000 1.3712069 0.2524832 1.0
0.0000000 1.0103630 0.2524832 1.0
0.1250000 1.0825318 0.2524832 1.0
0.2500000 1.1547005 0.2524832 1.0
0.3750000 1.2268693 0.2524832 1.0
0.5000000 1.2990381 0.2524832 1.0
0.6250000 1.3712069 0.2524832 1.0
0.7500000 1.4433757 0.2524832 1.0
0.8750000 1.5155445 0.2524832 1.0
0.0000000 0.0000000 0.3787248 1.0
0.1250000 0.0721688 0.3787248 1.0
0.2500000 0.1443376 0.3787248 1.0
0.3750000 0.2165064 0.3787248 1.0
0.5000000 0.2886751 0.3787248 1.0
0.6250000 0.3608439 0.3787248 1.0
0.7500000 0.4330127 0.3787248 1.0
0.8750000 0.5051815 0.3787248 1.0
0.0000000 0.1443376 0.3787248 1.0
0.1250000 0.2165064 0.3787248 1.0
0.2500000 0.2886751 0.3787248 1.0
0.3750000 0.3608439 0.3787248 1.0
0.5000000 0.4330127 0.3787248 1.0
0.6250000 0.5051815 0.3787248 1.0
0.7500000 0.5773503 0.3787248 1.0
0.8750000 0.6495191 0.3787248 1.0
0.0000000 0.2886751 0.3787248 1.0
0.1250000 0.3608439 0.3787248 1.0
0.2500000 0.4330127 0.3787248 1.0
0.3750000 0.5051815 0.3787248 1.0
0.5000000 0.5773503 0.3787248 1.0
0.6250000 0.6495191 0.3787248 1.0
0.7500000 0.7216878 0.3787248 1.0
0.8750000 0.7938566 0.3787248 1.0
0.0000000 0.4330127 0.3787248 1.0
0.1250000 0.5051815 0.3787248 1.0
0.2500000 0.5773503 0.3787248 1.0
0.3750000 0.6495191 0.3787248 1.0
0.5000000 0.7216878 0.3787248 1.0
0.6250000 0.7938566 0.3787248 1.0
0.7500000 0.8660254 0.3787248 1.0
0.8750000 0.9381942 0.3787248 1.0
0.0000000 0.5773503 0.3787248 1.0
0.1250000 0.6495191 0.3787248 1.0
0.2500000 0.7216878 0.3787248 1.0
0.3750000 0.7938566 0.3787248 1.0
0.5000000 0.8660254 0.3787248 1.0
0.6250000 0.9381942 0.3787248 1.0
0.7500000 1.0103630 0.3787248 1.0
0.8750000 1.0825318 0.3787248 1.0
0.0000000 0.7216878 0.3787248 1.0
0.1250000 0.7938566 0.3787248 1.0
0.2500000 0.8660254 0.3787248 1.0
0.3750000 0.9381942 0.3787248 1.0
0.5000000 1.0103630 0.3787248 1.0
0.6250000 1.0825318 0.3787248 1.0
0.7500000 1.1547005 0.3787248 1.0
0.8750000 1.2268693 0.3787248 1.0
0.0000000 0.8660254 0.3787248 1.0
0.1250000 0.9381942 0.3787248 1.0
0.2500000 1.0103630 0.3787248 1.0
0.3750000 1.0825318 0.3787248 1.0
0.5000000 1.1547005 0.3787248 1.0
0.6250000 1.2268693 0.3787248 1.0
0.7500000 1.2990381 0.3787248 1.0
0.8750000 1.3712069 0.3787248 1.0
0.0000000 1.0103630 0.3787248 1.0
0.1250000 1.0825318 0.3787248 1.0
0.2500000 1.1547005 0.3787248 1.0
0.3750000 1.2268693 0.3787248 1.0
0.5000000 1.2990381 0.3787248 1.0
0.6250000 1.3712069 0.3787248 1.0
0.7500000 1.4433757 0.3787248 1.0
0.8750000 1.5155445 0.3787248 1.0
0.0000000 0.0000000 0.5049664 1.0
0.1250000 0.0721688 0.5049664 1.0
0.2500000 0.1443376 0.5049664 1.0
0.3750000 0.2165064 0.5049664 1.0
0.5000000 0.2886751 0.5049664 1.0
0.6250000 0.3608439 0.5049664 1.0
0.7500000 0.4330127 0.5049664 1.0
0.8750000 0.5051815 0.5049664 1.0
0.0000000 0.1443376 0.5049664 1.0
0.1250000 0.2165064 0.5049664 1.0
0.2500000 0.2886751 0.5049664 1.0
0.3750000 0.3608439 0.5049664 1.0
0.5000000 0.4330127 0.5049664 1.0
0.6250000 0.5051815 0.5049664 1.0
0.7500000 0.5773503 0.5049664 1.0
0.8750000 0.6495191 0.5049664 1.0
0.0000000 0.2886751 0.5049664 1.0
0.1250000 0.3608439 0.5049664 1.0
0.2500000 0.4330127 0.5049664 1.0
0.3750000 0.5051815 0.5049664 1.0
0.5000000 0.5773503 0.5049664 1.0
0.6250000 0.6495191 0.5049664 1.0
0.7500000 0.7216878 0.5049664 1.0
0.8750000 0.7938566 0.5049664 1.0
0.0000000 0.4330127 0.5049664 1.0
0.1250000 0.5051815 0.5049664 1.0
0.2500000 0.5773503 0.5049664 1.0
0.3750000 0.6495191 0.5049664 1.0
0.5000000 0.7216878 0.5049664 1.0
0.6250000 0.7938566 0.5049664 1.0
0.7500000 0.8660254 0.5049664 1.0
0.8750000 0.9381942 0.5049664 1.0
0.0000000 0.5773503 0.5049664 1.0
0.1250000 0.6495191 0.5049664 1.0
0.2500000 0.7216878 0.5049664 1.0
0.3750000 0.7938566 0.5049664 1.0
0.5000000 0.8660254 0.5049664 1.0
0.6250000 0.9381942 0.5049664 1.0
0.7500000 1.0103630 0.5049664 1.0
0.8750000 1.0825318 0.5049664 1.0
0.0000000 0.7216878 0.5049664 1.0
0.1250000 0.7938566 0.5049664 1.0
0.2500000 0.8660254 0.5049664 1.0
0.3750000 0.9381942 0.5049664 1.0
0.5000000 1.0103630 0.5049664 1.0
0.6250000 1.0825318 0.5049664 1.0
0.7500000 1.1547005 0.5049664 1.0
0.8750000 1.2268693 0.5049664 1.0
0.0000000 0.8660254 0.5049664 1.0
0.1250000 0.9381942 0.5049664 1.0
0.2500000 1.0103630 0.5049664 1.0
0.3750000 1.0825318 0.5049664 1.0
0.5000000 1.1547005 0.5049664 1.0
0.6250000 1.2268693 0.5049664 1.0
0.7500000 1.2990381 0.5049664 1.0
0.8750000 1.3712069 0.5049664 1.0
0.0000000 1.0103630 0.5049664 1.0
0.1250000 1.0825318 0.5049664 1.0
0.2500000 1.1547005 0.5049664 1.0
0.3750000 1.2268693 0.5049664 1.0
0.5000000 1.2990381 0.5049664 1.0
0.6250000 1.3712069 0.5049664 1.0
0.7500000 1.4433757 0.5049664 1.0
0.8750000 1.5155445 0.5049664 1.0
- The input file to extract the dielectric function:
&INPUTPP
calculation = 'eps' ,
prefix = 'Wurtzite-ZnO' ,
outdir = './out/' ,
/
&ENERGY_GRID
smeartype = 'gauss' ,
intersmear = 0.4
intrasmear = 0.0
wmin = 0.0
wmax = 15.0
nw = 600
shift = 0.0
/
Could you please clarify the possible reasons for these disturbances? Is
there anything incorrect in the way I conducted the calculations?
Additionally, why does the grid along the x-axis differ from the y-axis in
the generated k-points using kpoints.x?
Thank you for your time and assistance. I appreciate your insights.
Best regards.
--
L. Ait Lamine
PhD student
Polydisciplinary Faculty of Ouarzazate, Ibnou Zohr University
Ouarzazate, Morocco
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20231205/3e1457e3/attachment.html>
More information about the users
mailing list