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<p><font size="-1">Hi</font></p>
<p><font size="-1">It would be useful to have a look at the density
of states that you get for the computation without localization,
the cell is large enough and the eigenvalues at gamma should
already give an indicative DOS. <br>
</font></p>
<p><font size="-1">Pietro </font><br>
</p>
<div class="moz-cite-prefix">On 11/05/19 11:47, Lukas Razinkovas
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAFKUn1r2OeiVm60z_wYAKtfJ-PLYP6EWmxHmrtZGuz9C4OdJ8g@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">For the ground spin polarized state (without
explicit occupancies) behavior is very simmilar:</div>
<div dir="ltr"><br>
</div>
</div>
<blockquote style="margin:0 0 0 40px;border:none;padding:0px">
<div>
<div>
<div>
<div>! total energy = -5829.10407211
Ry</div>
</div>
</div>
</div>
<div>
<div>
<div>
<div>! total energy = -5826.87468457
Ry</div>
</div>
</div>
</div>
<div>
<div>
<div>
<div>! total energy = -5826.90179361
Ry</div>
</div>
</div>
</div>
<div>
<div>
<div>
<div>! total energy = -5826.90284074
Ry</div>
</div>
</div>
</div>
<div>
<div>
<div>
<div>! total energy = -5826.90286726
Ry</div>
</div>
</div>
</div>
<div>
<div>
<div>
<div>! total energy = -5826.90277784
Ry</div>
</div>
</div>
</div>
<div>
<div>
<div>
<div>! total energy = -5826.90277004
Ry</div>
</div>
</div>
</div>
<div>
<div>
<div>
<div>! total energy = -5826.90280628
Ry</div>
</div>
</div>
</div>
<div>
<div>
<div>
<div>! total energy = -5826.90279298
Ry</div>
</div>
</div>
</div>
<div>
<div>
<div>
<div>! total energy = -5826.90281586
Ry</div>
</div>
</div>
</div>
<div>
<div>
<div>
<div>! total energy = -5826.90280415
Ry</div>
</div>
</div>
</div>
<div>
<div>
<div>
<div>! total energy = -5826.90279967
Ry</div>
</div>
</div>
</div>
<div>
<div>
<div>
<div>! total energy = -5826.90280453
Ry</div>
</div>
</div>
</div>
<div>
<div>
<div>
<div>! total energy = -5826.90276695
Ry</div>
</div>
</div>
</div>
<div>
<div>
<div>
<div>! total energy = -5826.90284224
Ry</div>
</div>
</div>
</div>
<div>
<div>
<div>
<div>! total energy = -5826.90277980
Ry</div>
</div>
</div>
</div>
<div>
<div>
<div>
<div>! total energy = -5826.90278741
Ry</div>
</div>
</div>
</div>
<div>
<div>
<div>
<div>! total energy = -5826.90279177
Ry</div>
</div>
</div>
</div>
<div>
<div>
<div>
<div>! total energy = -5826.90281300
Ry</div>
</div>
</div>
</div>
<div>
<div>
<div>
<div>! total energy = -5826.90280767
Ry</div>
</div>
</div>
</div>
<div>
<div>
<div>
<div>! total energy = -5826.90278998
Ry</div>
</div>
</div>
</div>
<div>
<div>
<div>
<div>! total energy = -5826.90279369
Ry</div>
</div>
</div>
</div>
<div>
<div>
<div>
<div>! total energy = -5826.90280084
Ry</div>
</div>
</div>
</div>
<div>
<div>
<div>
<div>! total energy = -5826.90281114
Ry</div>
</div>
</div>
</div>
<div>
<div>
<div>
<div>! total energy = -5826.90280239
Ry</div>
</div>
</div>
</div>
<div>
<div>
<div>
<div>! total energy = -5826.90278483
Ry</div>
</div>
</div>
</div>
<div>
<div>
<div>
<div>! total energy = -5826.90281486
Ry</div>
</div>
</div>
</div>
<div>
<div>
<div>
<div>! total energy = -5826.90280174
Ry</div>
</div>
</div>
</div>
<div>
<div>
<div>
<div>! total energy = -5826.90281638
Ry</div>
</div>
</div>
</div>
</blockquote>
<div dir="ltr">
<div dir="ltr">
<div><br>
</div>
<div><b>INPUT file:</b></div>
<div><b><br>
</b></div>
</div>
</div>
<blockquote style="margin:0 0 0 40px;border:none;padding:0px">
<div>
<div>
<div>
<div>&CONTROL</div>
</div>
</div>
</div>
<div>
<div>
<div> calculation = 'scf' ,</div>
</div>
</div>
<div>
<div>
<div> restart_mode = 'from_scratch' ,</div>
</div>
</div>
<div>
<div>
<div> outdir = 'tmp' ,</div>
</div>
</div>
<div>
<div>
<div> pseudo_dir = '../../psps/' ,</div>
</div>
</div>
<div>
<div>
<div> prefix = 'scf' ,</div>
</div>
</div>
<div>
<div>
<div> verbosity = 'high',</div>
</div>
</div>
<div>
<div>
<div>/</div>
</div>
</div>
<div>
<div>
<div>&SYSTEM</div>
</div>
</div>
<div>
<div>
<div> ibrav = 0,</div>
</div>
</div>
<div>
<div>
<div> nat = 511,</div>
</div>
</div>
<div>
<div>
<div> ntyp = 2,</div>
</div>
</div>
<div>
<div>
<div> ecutwfc = 80,</div>
</div>
</div>
<div>
<div>
<div> tot_charge = -1.000000,</div>
</div>
</div>
<div>
<div>
<div> ! nbnd = 1024,</div>
</div>
</div>
<div>
<div>
<div> nspin = 2,</div>
</div>
</div>
<div>
<div>
<div> tot_magnetization = 2,</div>
</div>
</div>
<div>
<div>
<div> !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! </div>
</div>
</div>
<div>
<div>
<div> ! Hybrid setup</div>
</div>
</div>
<div>
<div>
<div> !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!</div>
</div>
</div>
<div>
<div>
<div> input_dft = hse,</div>
</div>
</div>
<div>
<div>
<div> nqx1 = 1, nqx2 = 1, nqx3 = 1,</div>
</div>
</div>
<div>
<div>
<div> screening_parameter = 0.2,</div>
</div>
</div>
<div>
<div>
<div> exx_fraction = 0.25,</div>
</div>
</div>
<div>
<div>
<div> ecutfock = 160,</div>
</div>
</div>
<div>
<div>
<div> localization_thr = 0.004</div>
</div>
</div>
<div>
<div>
<div>/</div>
</div>
</div>
<div>
<div>
<div>&ELECTRONS</div>
</div>
</div>
<div>
<div>
<div> adaptive_thr=.true.,</div>
</div>
</div>
<div>
<div>
<div> conv_thr = 0.5D-6 ,</div>
</div>
</div>
<div>
<div>
<div>/</div>
</div>
</div>
<div>
<div>
<div>&IONS</div>
</div>
</div>
<div>
<div>
<div>/</div>
</div>
</div>
<div>
<div>
<div>CELL_PARAMETERS bohr</div>
</div>
</div>
<div>
<div>
<div> 27.0695068326712840 0.0000000000000000
0.0000000000000000</div>
</div>
</div>
<div>
<div>
<div> 0.0000000000000000 27.0695068326712840
0.0000000000000000</div>
</div>
</div>
<div>
<div>
<div> 0.0000000000000000 0.0000000000000000
27.0695068326712840</div>
</div>
</div>
<div>
<div>
<div>ATOMIC_SPECIES</div>
</div>
</div>
<div>
<div>
<div> C 12.01070 C_ONCV_PBE-1.0.upf</div>
</div>
</div>
<div>
<div>
<div> N 14.00670 N_ONCV_PBE-1.0.upf</div>
</div>
</div>
<div>
<div>
<div>ATOMIC_POSITIONS crystal</div>
</div>
</div>
<div>
<div>
<div>C -0.000009344 -0.000009344 -0.000009344</div>
</div>
</div>
<div>
<div>
<div>C 0.249984570 -0.000285066 -0.000285066</div>
</div>
</div>
<div>
<div>
<div>C 0.499962799 0.000086616 0.000086616</div>
</div>
</div>
<div>
<div>
<div>C 0.749977638 0.000010648 0.000010648</div>
</div>
</div>
<div>
<div>
<div>C -0.000285066 0.249984570 -0.000285066</div>
</div>
</div>
<div>
<div>
<div>C 0.249960195 0.249960195 0.000025154</div>
</div>
</div>
<div>
<div>
<div>C 0.499678262 0.250091531 0.000381581</div>
</div>
</div>
<div>
<div>
<div>C 0.749978740 0.249996631 0.000017491</div>
</div>
</div>
<div>
<div>
<div>C 0.000086616 0.499962799 0.000086616</div>
</div>
</div>
<div>
<div>
<div>C 0.250091531 0.499678262 0.000381581</div>
</div>
</div>
<div>
<div>
<div>C 0.499977111 0.499977111 -0.000013400</div>
</div>
</div>
<div>
<div>
<div>C 0.750014266 0.499986856 0.000008923</div>
</div>
</div>
<div>
<div>
<div>C 0.000010648 0.749977638 0.000010648</div>
</div>
</div>
<div>
<div>
<div>C 0.249996631 0.749978740 0.000017491</div>
</div>
</div>
<div>
<div>
<div>C 0.499986856 0.750014266 0.000008923</div>
</div>
</div>
<div>
<div>
<div>C 0.749993268 0.749993268 0.000005884</div>
</div>
</div>
<div>
<div>
<div>C -0.000285066 -0.000285066 0.249984570</div>
</div>
</div>
<div>
<div>
<div>C 0.249960195 0.000025154 0.249960195</div>
</div>
</div>
<div>
<div>
<div>C 0.499678262 0.000381581 0.250091531</div>
</div>
</div>
<div>
<div>
<div>C 0.749978740 0.000017491 0.249996631</div>
</div>
</div>
<div>
<div>
<div>C 0.000025154 0.249960195 0.249960195</div>
</div>
</div>
<div>
<div>
<div>N 0.243284392 0.243284392 0.243284392</div>
</div>
</div>
<div>
<div>
<div>C 0.499432354 0.250383641 0.250383641</div>
</div>
</div>
<div>
<div>
<div>C 0.749958723 0.250000747 0.250000747</div>
</div>
</div>
<div>
<div>
<div>C 0.000381581 0.499678262 0.250091531</div>
</div>
</div>
<div>
<div>
<div>C 0.250383641 0.499432354 0.250383641</div>
</div>
</div>
<div>
<div>
<div>C 0.500785429 0.500785429 0.250343461</div>
</div>
</div>
<div>
<div>
<div>C 0.749991225 0.499977359 0.250014066</div>
</div>
</div>
<div>
<div>
<div>C 0.000017491 0.749978740 0.249996631</div>
</div>
</div>
<div>
<div>
<div>C 0.250000747 0.749958723 0.250000747</div>
</div>
</div>
<div>
<div>
<div>C 0.499977359 0.749991225 0.250014066</div>
</div>
</div>
<div>
<div>
<div>C 0.750060370 0.750060370 0.250026002</div>
</div>
</div>
<div>
<div>
<div>C 0.000086616 0.000086616 0.499962799</div>
</div>
</div>
<div>
<div>
<div>C 0.250091531 0.000381581 0.499678262</div>
</div>
</div>
<div>
<div>
<div>C 0.499977111 -0.000013400 0.499977111</div>
</div>
</div>
<div>
<div>
<div>C 0.750014266 0.000008923 0.499986856</div>
</div>
</div>
<div>
<div>
<div>C 0.000381581 0.250091531 0.499678262</div>
</div>
</div>
<div>
<div>
<div>C 0.250383641 0.250383641 0.499432354</div>
</div>
</div>
<div>
<div>
<div>C 0.500785429 0.250343461 0.500785429</div>
</div>
</div>
<div>
<div>
<div>C 0.749991225 0.250014066 0.499977359</div>
</div>
</div>
<div>
<div>
<div>C -0.000013400 0.499977111 0.499977111</div>
</div>
</div>
<div>
<div>
<div>C 0.250343461 0.500785429 0.500785429</div>
</div>
</div>
<div>
<div>
<div>C 0.499897273 0.499897273 0.499897273</div>
</div>
</div>
<div>
<div>
<div>C 0.750020385 0.500005144 0.500005144</div>
</div>
</div>
<div>
<div>
<div>C 0.000008923 0.750014266 0.499986856</div>
</div>
</div>
<div>
<div>
<div>C 0.250014066 0.749991225 0.499977359</div>
</div>
</div>
<div>
<div>
<div>C 0.500005144 0.750020385 0.500005144</div>
</div>
</div>
<div>
<div>
<div>C 0.749990003 0.749990003 0.499996055</div>
</div>
</div>
<div>
<div>
<div>C 0.000010648 0.000010648 0.749977638</div>
</div>
</div>
<div>
<div>
<div>C 0.249996631 0.000017491 0.749978740</div>
</div>
</div>
<div>
<div>
<div>C 0.499986856 0.000008923 0.750014266</div>
</div>
</div>
<div>
<div>
<div>C 0.749993268 0.000005884 0.749993268</div>
</div>
</div>
<div>
<div>
<div>C 0.000017491 0.249996631 0.749978740</div>
</div>
</div>
<div>
<div>
<div>C 0.250000747 0.250000747 0.749958723</div>
</div>
</div>
<div>
<div>
<div>C 0.499977359 0.250014066 0.749991225</div>
</div>
</div>
<div>
<div>
<div>C 0.750060370 0.250026002 0.750060370</div>
</div>
</div>
<div>
<div>
<div>C 0.000008923 0.499986856 0.750014266</div>
</div>
</div>
<div>
<div>
<div>C 0.250014066 0.499977359 0.749991225</div>
</div>
</div>
<div>
<div>
<div>C 0.500005144 0.500005144 0.750020385</div>
</div>
</div>
<div>
<div>
<div>C 0.749990003 0.499996055 0.749990003</div>
</div>
</div>
<div>
<div>
<div>C 0.000005884 0.749993268 0.749993268</div>
</div>
</div>
<div>
<div>
<div>C 0.250026002 0.750060370 0.750060370</div>
</div>
</div>
<div>
<div>
<div>C 0.499996055 0.749990003 0.749990003</div>
</div>
</div>
<div>
<div>
<div>C 0.749998608 0.749998608 0.749998608</div>
</div>
</div>
<div>
<div>
<div>C 0.124860201 0.124860201 -0.000302809</div>
</div>
</div>
<div>
<div>
<div>C 0.374861101 0.125036163 0.000153045</div>
</div>
</div>
<div>
<div>
<div>C 0.624871866 0.125040374 0.000113755</div>
</div>
</div>
<div>
<div>
<div>C 0.874943574 0.124997635 -0.000025429</div>
</div>
</div>
<div>
<div>
<div>C 0.125036163 0.374861101 0.000153045</div>
</div>
</div>
<div>
<div>
<div>C 0.374962784 0.374962784 0.000212227</div>
</div>
</div>
<div>
<div>
<div>C 0.625112219 0.374947631 -0.000125445</div>
</div>
</div>
<div>
<div>
<div>C 0.875029587 0.374992878 0.000033906</div>
</div>
</div>
<div>
<div>
<div>C 0.125040374 0.624871866 0.000113755</div>
</div>
</div>
<div>
<div>
<div>C 0.374947631 0.625112219 -0.000125445</div>
</div>
</div>
<div>
<div>
<div>C 0.624971869 0.624971869 0.000032574</div>
</div>
</div>
<div>
<div>
<div>C 0.875008354 0.624993803 0.000004896</div>
</div>
</div>
<div>
<div>
<div>C 0.124997635 0.874943574 -0.000025429</div>
</div>
</div>
<div>
<div>
<div>C 0.374992878 0.875029587 0.000033906</div>
</div>
</div>
<div>
<div>
<div>C 0.624993803 0.875008354 0.000004896</div>
</div>
</div>
<div>
<div>
<div>C 0.875001470 0.875001470 0.000005863</div>
</div>
</div>
<div>
<div>
<div>C 0.123920077 0.123920077 0.249677171</div>
</div>
</div>
<div>
<div>
<div>C 0.373786025 0.126259515 0.250617672</div>
</div>
</div>
<div>
<div>
<div>C 0.624871788 0.125070872 0.250021893</div>
</div>
</div>
<div>
<div>
<div>C 0.875000161 0.125014218 0.250010254</div>
</div>
</div>
<div>
<div>
<div>C 0.126259515 0.373786025 0.250617672</div>
</div>
</div>
<div>
<div>
<div>C 0.379865325 0.379865325 0.246967038</div>
</div>
</div>
<div>
<div>
<div>C 0.624903720 0.374979647 0.250061506</div>
</div>
</div>
<div>
<div>
<div>C 0.875053792 0.374996698 0.250010055</div>
</div>
</div>
<div>
<div>
<div>C 0.125070872 0.624871788 0.250021893</div>
</div>
</div>
<div>
<div>
<div>C 0.374979647 0.624903720 0.250061506</div>
</div>
</div>
<div>
<div>
<div>C 0.625265314 0.625265314 0.250061972</div>
</div>
</div>
<div>
<div>
<div>C 0.875089418 0.624910732 0.250011582</div>
</div>
</div>
<div>
<div>
<div>C 0.125014218 0.875000161 0.250010254</div>
</div>
</div>
<div>
<div>
<div>C 0.374996698 0.875053792 0.250010055</div>
</div>
</div>
<div>
<div>
<div>C 0.624910732 0.875089418 0.250011582</div>
</div>
</div>
<div>
<div>
<div>C 0.874955759 0.874955759 0.250015286</div>
</div>
</div>
<div>
<div>
<div>C 0.125356687 0.125356687 0.499577683</div>
</div>
</div>
<div>
<div>
<div>C 0.374823634 0.124665389 0.500372851</div>
</div>
</div>
<div>
<div>
<div>C 0.625045175 0.125026374 0.499975579</div>
</div>
</div>
<div>
<div>
<div>C 0.875059513 0.125021117 0.499963495</div>
</div>
</div>
<div>
<div>
<div>C 0.124665389 0.374823634 0.500372851</div>
</div>
</div>
<div>
<div>
<div>C 0.375012551 0.375012551 0.499798652</div>
</div>
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<div>
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<div>
<div>
<div>C 0.062581374 0.687422031 0.187522154</div>
</div>
</div>
<div>
<div>
<div>C 0.312511710 0.687409758 0.187550483</div>
</div>
</div>
<div>
<div>
<div>C 0.562543477 0.687555665 0.187500385</div>
</div>
</div>
<div>
<div>
<div>C 0.812551315 0.687464924 0.187490895</div>
</div>
</div>
<div>
<div>
<div>C 0.062395240 0.937348984 0.187459465</div>
</div>
</div>
<div>
<div>
<div>C 0.312484380 0.937562536 0.187539278</div>
</div>
</div>
<div>
<div>
<div>C 0.562280474 0.937713670 0.187511866</div>
</div>
</div>
<div>
<div>
<div>C 0.812468949 0.937498643 0.187496329</div>
</div>
</div>
<div>
<div>
<div>C 0.063315396 0.187717264 0.436763767</div>
</div>
</div>
<div>
<div>
<div>C 0.313334814 0.188674556 0.436745693</div>
</div>
</div>
<div>
<div>
<div>C 0.562579044 0.187546884 0.437588054</div>
</div>
</div>
<div>
<div>
<div>C 0.812511954 0.187516807 0.437489342</div>
</div>
</div>
<div>
<div>
<div>C 0.062537974 0.437526176 0.437526176</div>
</div>
</div>
<div>
<div>
<div>C 0.312082479 0.437583477 0.437583477</div>
</div>
</div>
<div>
<div>
<div>C 0.562367126 0.437377251 0.437377251</div>
</div>
</div>
<div>
<div>
<div>C 0.812527809 0.437479489 0.437479489</div>
</div>
</div>
<div>
<div>
<div>C 0.062479795 0.687524323 0.437500507</div>
</div>
</div>
<div>
<div>
<div>C 0.312503218 0.687447178 0.437479223</div>
</div>
</div>
<div>
<div>
<div>C 0.562461928 0.687503398 0.437492384</div>
</div>
</div>
<div>
<div>
<div>C 0.812499036 0.687497565 0.437504251</div>
</div>
</div>
<div>
<div>
<div>C 0.062599841 0.937600789 0.437476385</div>
</div>
</div>
<div>
<div>
<div>C 0.312509036 0.937675651 0.437398827</div>
</div>
</div>
<div>
<div>
<div>C 0.562521808 0.937485918 0.437504117</div>
</div>
</div>
<div>
<div>
<div>C 0.812523170 0.937520822 0.437505196</div>
</div>
</div>
<div>
<div>
<div>C 0.062581374 0.187522154 0.687422031</div>
</div>
</div>
<div>
<div>
<div>C 0.312511710 0.187550483 0.687409758</div>
</div>
</div>
<div>
<div>
<div>C 0.562543477 0.187500385 0.687555665</div>
</div>
</div>
<div>
<div>
<div>C 0.812551315 0.187490895 0.687464924</div>
</div>
</div>
<div>
<div>
<div>C 0.062479795 0.437500507 0.687524323</div>
</div>
</div>
<div>
<div>
<div>C 0.312503218 0.437479223 0.687447178</div>
</div>
</div>
<div>
<div>
<div>C 0.562461928 0.437492384 0.687503398</div>
</div>
</div>
<div>
<div>
<div>C 0.812499036 0.437504251 0.687497565</div>
</div>
</div>
<div>
<div>
<div>C 0.062508463 0.687490699 0.687490699</div>
</div>
</div>
<div>
<div>
<div>C 0.312471943 0.687634332 0.687634332</div>
</div>
</div>
<div>
<div>
<div>C 0.562487532 0.687472437 0.687472437</div>
</div>
</div>
<div>
<div>
<div>C 0.812497098 0.687495485 0.687495485</div>
</div>
</div>
<div>
<div>
<div>C 0.062513585 0.937539985 0.687447099</div>
</div>
</div>
<div>
<div>
<div>C 0.312521594 0.937452148 0.687547291</div>
</div>
</div>
<div>
<div>
<div>C 0.562493853 0.937513310 0.687490949</div>
</div>
</div>
<div>
<div>
<div>C 0.812499532 0.937502208 0.687497860</div>
</div>
</div>
<div>
<div>
<div>C 0.062395240 0.187459465 0.937348984</div>
</div>
</div>
<div>
<div>
<div>C 0.312484380 0.187539278 0.937562536</div>
</div>
</div>
<div>
<div>
<div>C 0.562280474 0.187511866 0.937713670</div>
</div>
</div>
<div>
<div>
<div>C 0.812468949 0.187496329 0.937498643</div>
</div>
</div>
<div>
<div>
<div>C 0.062599841 0.437476385 0.937600789</div>
</div>
</div>
<div>
<div>
<div>C 0.312509036 0.437398827 0.937675651</div>
</div>
</div>
<div>
<div>
<div>C 0.562521808 0.437504117 0.937485918</div>
</div>
</div>
<div>
<div>
<div>C 0.812523170 0.437505196 0.937520822</div>
</div>
</div>
<div>
<div>
<div>C 0.062513585 0.687447099 0.937539985</div>
</div>
</div>
<div>
<div>
<div>C 0.312521594 0.687547291 0.937452148</div>
</div>
</div>
<div>
<div>
<div>C 0.562493853 0.687490949 0.937513310</div>
</div>
</div>
<div>
<div>
<div>C 0.812499532 0.687497860 0.937502208</div>
</div>
</div>
<div>
<div>
<div>C 0.062502076 0.937494812 0.937494812</div>
</div>
</div>
<div>
<div>
<div>C 0.312472224 0.937389845 0.937389845</div>
</div>
</div>
<div>
<div>
<div>C 0.562492184 0.937528390 0.937528390</div>
</div>
</div>
<div>
<div>
<div>C 0.812495438 0.937504454 0.937504454</div>
</div>
</div>
<div>
<div>
<div>K_POINTS gamma</div>
</div>
</div>
</blockquote>
<div dir="ltr">
<div dir="ltr">
<div style="font-weight:bold"><br>
</div>
</div>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, May 10, 2019 at 4:21
PM Lukas Razinkovas <<a
href="mailto:lukas.razinkovas@ftmc.lt"
moz-do-not-send="true">lukas.razinkovas@ftmc.lt</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div dir="ltr">Thanks for response. I gonna try ground state
and non fractional occupations and report results.<br>
<div><br>
</div>
<div>Lukas</div>
</div>
</div>
</blockquote>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
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