<div dir="ltr"><div dir="ltr">On Sat, May 16, 2020 at 10:23 PM Mauro Sgroi <<a href="mailto:maurofrancesco.sgroi@gmail.com" target="_blank">maurofrancesco.sgroi@gmail.com</a>> wrote:<br></div><div class="gmail_quote"><div> </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"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Checking the output of ph.x I found that the celldm parameters are changed with respect to the initial scf calculation (and also the number of atoms in the cell pass from 24 to 30).</div></div></div></div></div></div></blockquote><div><br></div><div class="gmail_quote">With your input and the latest development version, the self-consistent calculation also produces 30 atoms from your Wyckoff positions. I get exactly the same lattice parameters in the phonon and in the scf code. I also get this interesting message:</div></div><div class="gmail_quote"> BEWARE: axis for ibrav=-13 changed, see documentation!</div><div class="gmail_quote">related to this change I did some time ago upon suggestion by don't remember who:<br></div><div class="gmail_quote"><a href="https://gitlab.com/QEF/q-e/-/commit/962a723a9d1e79244c8a2d7468937ab9f29982f4">https://gitlab.com/QEF/q-e/-/commit/962a723a9d1e79244c8a2d7468937ab9f29982f4</a></div><div class="gmail_quote">Are you by any chance running different version of the scf and phonon code?<br></div><div class="gmail_quote"><br></div><div class="gmail_quote">Paolo</div><div class="gmail_quote"><br></div><div class="gmail_quote"><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"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Could you please help me to solve this problem?</div><div>Below I'm attaching the input of pw.x, ph.x and the initial output of ph.x.</div><div>Thanks a lot in advance and best regards,</div><div>Mauro Sgroi.</div><div><br></div><div>SCF</div><div><div>&CONTROL</div><div> title = 'Li2TiS3_monoclinic'</div><div> pseudo_dir = '/workhpc/FCA/FCA_CRF_STRUT/sgroi/DATABASE/ESPRESSO'</div><div> prefix = 'LTS_mono'</div><div> outdir = '/workhpc/FCA/FCA_CRF_STRUT/sgroi/tmp/LTS_mono_low_kpt_cell'</div><div> calculation = 'scf'</div><div> verbosity = 'high'</div><div> /</div><div> &SYSTEM</div><div> space_group = 15</div><div> uniqueb = .true.</div><div> celldm(1) = 11.552652</div><div> celldm(2) = 1.73103</div><div> celldm(3) = 1.952171</div><div> celldm(5) = -0.172475</div><div> nat = 8</div><div> ntyp = 8</div><div> ecutwfc = 52</div><div> ecutrho = 575</div><div> nbnd = 120</div><div> occupations = 'smearing'</div><div> degauss = 0.005</div><div> smearing = 'cold'</div><div> /</div><div> &ELECTRONS</div><div> electron_maxstep = 200</div><div> conv_thr = 1.0D-12</div><div> /</div><div><br></div><div><br></div><div>ATOMIC_SPECIES</div><div> Li1 6.941 Li.pbe-sl-kjpaw_psl.1.0.0.UPF</div><div> Li2 6.941 Li.pbe-sl-kjpaw_psl.1.0.0.UPF</div><div> Li3 6.941 Li.pbe-sl-kjpaw_psl.1.0.0.UPF</div><div> Ti1 47.867 Ti.pbe-spn-kjpaw_psl.1.0.0.UPF</div><div> Ti2 47.867 Ti.pbe-spn-kjpaw_psl.1.0.0.UPF</div><div> S1 32.06 S.pbe-nl-kjpaw_psl.1.0.0.UPF</div><div> S2 32.06 S.pbe-nl-kjpaw_psl.1.0.0.UPF</div><div> S3 32.06 S.pbe-nl-kjpaw_psl.1.0.0.UPF</div><div><br></div><div>ATOMIC_POSITIONS {crystal_sg}</div><div>Li1 0.3368954 0.8267566 0.9998022</div><div>Li2 0.4164759 0.4164759 0.2500000</div><div>Li3 0.5000000 0.0000000 0.5000000</div><div>Ti1 0.0836168 0.0836168 0.2500000</div><div>Ti2 0.7514196 0.7514196 0.2500000</div><div>S1 0.1929125 0.9744265 0.6332331</div><div>S2 0.3771191 0.1029193 0.1331970</div><div>S3 0.4557540 0.7282681 0.3676504</div><div><br></div><div>K_POINTS automatic</div><div>6 3 3 0 0 0</div></div><div><br></div><div>PHonon</div><div><div>Normal modes for LTS</div><div> &inputph</div><div> prefix='LTS_mono'</div><div> outdir = '/workhpc/FCA/FCA_CRF_STRUT/sgroi/tmp/LTS_mono_low_kpt_cell'</div><div> tr2_ph=1.0d-14</div><div> amass(1)=6.941</div><div> amass(2)=6.941</div><div> amass(3)=6.941</div><div> amass(4)=47.867</div><div> amass(5)=47.867</div><div> amass(6)=32.06</div><div> amass(7)=32.06</div><div> amass(8)=32.06</div><div> epsil=.false.</div><div> !lraman=.true.</div><div> trans=.true.</div><div> asr=.true.</div><div> fildyn='dmat.lts'</div><div> /</div><div> 0.0 0.0 0.0</div></div><div><br></div><div>Part of Phonon output</div><div><div>bravais-lattice index = 13</div><div> lattice parameter (alat) = 11.5527 a.u.</div><div> unit-cell volume = 2566.1373 (a.u.)^3</div><div> number of atoms/cell = 30</div><div> number of atomic types = 8</div><div> kinetic-energy cut-off = 52.0000 Ry</div><div> charge density cut-off = 575.0000 Ry</div><div> convergence threshold = 1.0E-14</div><div> beta = 0.7000</div><div> number of iterations used = 4</div><div> Exchange-correlation = PBE ( 1 4 3 4 0 0)</div><div><br></div><div><br></div><div> celldm(1)= 11.55265 celldm(2)= 0.99956 celldm(3)= 0.00000</div><div> celldm(4)= -0.50022 celldm(5)= 0.00000 celldm(6)= 0.00000</div><div><br></div><div> crystal axes: (cart. coord. in units of alat)</div><div> a(1) = ( 0.5000 0.8655 0.0000 )</div><div> a(2) = ( -0.5000 0.8655 0.0000 )</div><div> a(3) = ( -0.3367 0.0000 1.9229 )</div><div><br></div><div> reciprocal axes: (cart. coord. in units 2 pi/alat)</div><div> b(1) = ( 1.0000 0.5777 0.1751 )</div><div> b(2) = ( -1.0000 0.5777 -0.1751 )</div><div> b(3) = ( 0.0000 -0.0000 0.5200 )</div><div><br></div><div><br></div><div> Atoms inside the unit cell:</div><div><br></div><div> Cartesian axes</div><div><br></div><div> site n. atom mass positions (alat units)</div><div> 1 Li1 6.9410 tau( 1) = ( -0.49974 0.56563 1.92254 )</div><div> 2 Li1 6.9410 tau( 2) = ( -0.00531 0.56563 0.96184 )</div><div> 3 Li1 6.9410 tau( 3) = ( 0.16304 1.16540 0.00038 )</div><div> 4 Li1 6.9410 tau( 4) = ( -0.33139 1.16540 0.96108 )</div><div> 5 Li2 6.9410 tau( 5) = ( 0.33230 0.72093 0.48073 )</div><div> 6 Li2 6.9410 tau( 6) = ( -0.50065 0.72093 0.48073 )</div><div> 7 Li2 6.9410 tau( 7) = ( -0.16900 0.14458 1.44219 )</div><div> 8 Li2 6.9410 tau( 8) = ( -0.33605 0.14458 1.44219 )</div><div> 9 Li3 6.9410 tau( 9) = ( -0.16835 0.86552 0.96146 )</div><div> 10 Li3 6.9410 tau( 10) = ( 0.00000 0.86552 0.00000 )</div><div> 11 Ti1 47.8670 tau( 11) = ( -0.00056 0.14474 0.48073 )</div><div> 12 Ti1 47.8670 tau( 12) = ( -0.16779 0.14474 0.48073 )</div><div> 13 Ti1 47.8670 tau( 13) = ( 0.16386 0.72077 1.44219 )</div><div> 14 Ti1 47.8670 tau( 14) = ( -0.66891 0.72077 1.44219 )</div><div> 15 Ti2 47.8670 tau( 15) = ( 0.16724 0.43521 0.48073 )</div><div> 16 Ti2 47.8670 tau( 16) = ( -0.33559 0.43521 0.48073 )</div><div> 17 Ti2 47.8670 tau( 17) = ( -0.00395 0.43030 1.44219 )</div><div> 18 Ti2 47.8670 tau( 18) = ( -0.50111 0.43030 1.44219 )</div><div> 19 S1 32.0600 tau( 19) = ( -0.52030 0.82125 1.21765 )</div><div> 20 S1 32.0600 tau( 20) = ( 0.01525 0.82125 1.66672 )</div><div> 21 S1 32.0600 tau( 21) = ( 0.18360 0.90978 0.70526 )</div><div> 22 S1 32.0600 tau( 22) = ( -0.35195 0.90978 0.25620 )</div><div> 23 S2 32.0600 tau( 23) = ( -0.16773 1.04367 0.25613 )</div><div> 24 S2 32.0600 tau( 24) = ( -0.00062 1.04367 0.70533 )</div><div> 25 S2 32.0600 tau( 25) = ( -0.16897 0.68736 1.66679 )</div><div> 26 S2 32.0600 tau( 26) = ( -0.33608 0.68736 1.21758 )</div><div> 27 S3 32.0600 tau( 27) = ( -0.16803 0.39514 0.70696 )</div><div> 28 S3 32.0600 tau( 28) = ( -0.00032 0.39514 0.25450 )</div><div> 29 S3 32.0600 tau( 29) = ( -0.16867 1.33589 1.21595 )</div><div> 30 S3 32.0600 tau( 30) = ( -0.33638 1.33589 1.66842 )</div></div><div><br></div><div><br></div></div></div></div></div></div>
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