<div dir="ltr"><div>Originally, I had the more conventional format</div><div><br></div>K_POINTS crystal_b ! k-points are in crystal coordinates<br><div>2 ! Number of High Symmetry points of interest</div><div>0.00    0.00    0 5 ! Γ</div><div>0.50     0.50    0 5 ! Z ~ c-axis</div><div><br></div><div>but switched to match qe-7.4.1\PP\examples\projected_bands_example\run_example which uses<br>K_POINTS<br>97<br>1.000000000 0.000000000 0.000000000 1<br>0.975000000 0.000000000 0.000000000 2<br>0.950000000 0.000000000 0.000000000 3</div><div>...</div><div><br></div><div>In either case, it fails all the same and shouldn't affect the problematic step of projwfc.x, seeing as K_POINTS (without additional instructions) defaults to "tpiba (cartesian coordinates, in units of 2 pi/a)" and "In a non-scf calculation, weights do not affect the results. If you just need eigenvalues and eigenvectors (for instance, for a band-structure plot), weights can be set to any value (for instance all equal to 1)," <a href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1557" target="_blank">from pw.x</a></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jul 21, 2025 at 12:15 PM Vahid Askarpour <<a href="mailto:vh261281@dal.ca" target="_blank">vh261281@dal.ca</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>

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Out of curiosity, the input bands. pw. in lists 6 high-symmetry points but the fourth column is 1 to 6. Shouldn’t the 4th column be the # of points for each segment? And does the KPOINTS have a unit? Maybe this is new feature of QE-7. 4. Cheers,</div>



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<div>
Out of curiosity, the input <a href="http://bands.pw.in" target="_blank">bands.pw.in</a> lists 6 high-symmetry points but the fourth column is 1 to 6. Shouldn’t the 4th column be the # of points for each segment? And does the KPOINTS have a unit? Maybe this is new feature of QE-7.4.
<div><br>
</div>
<div>Cheers,</div>
<div>Vahid<br>
<div><br>
<blockquote type="cite">
<div>On Jul 21, 2025, at 1:04 PM, André Luiz Koch Liston <<a href="mailto:alk2244@columbia.edu" target="_blank">alk2244@columbia.edu</a>> wrote:</div>
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<span style="font-weight:bold;font-size:12px">CAUTION:</span> The Sender of this email is not from within Dalhousie.</div>
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<div dir="ltr">My apologies. The primary difference between the examples (PP/examples/projected_bands_example) and my calculation is the type and number of elements, as well as the K_POINTS offset in the 'scf' step (as mentioned above)
<div><br>
</div>
<div><b>*.<a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__scf.pw.in_&d=DwMGaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=tyaSq8VqZcAlYxW-XVpN3iMsfUNUaKaDVxYIPA59zJTD8kinXl7yh3A-Xb8xzi4h&s=b8_kNpyYFuhEkcmUNcLTw1DtNRSY3QGk4lYeZD6VTW4&e=" target="_blank">scf.pw.in</a><br>
</b>&CONTROL<br>
  calculation = 'scf'<br>
  prefix = 'Nb3Se10Cl2-proj-bands-vc-moderate-SSSP'<br>
  pseudo_dir = '/../SSSP_1.3.0_PBEsol_efficiency'<br>
  outdir = './out/'<br>
/<br>
&SYSTEM<br>
  ibrav = 0<br>
  nat = 240<br>
  ntyp = 3<br>
  nosym = .true.<br>
  occupations = 'smearing'<br>
  smearing = 'marzari-vanderbilt'<br>
  degauss = 0.02<br>
  ecutwfc =   8.0000000000d+01<br>
  ecutrho =   3.2000000000d+02<br>
/<br>
&ELECTRONS<br>
  mixing_beta = 0.7<br>
  conv_thr = 1.0d-8<br>
/<br>
ATOMIC_SPECIES<br>
Cl     35.453 cl_pbesol_v1.4.uspp.F.UPF<br>
Nb     92.90638 Nb.pbesol-spn-kjpaw_psl.0.3.0.UPF<br>
Se     78.96 se_pbesol_v1.uspp.F.UPF<br>
<br>
ATOMIC_POSITIONS angstrom<br>
Nb              -0.0000000654        5.6831471787        2.1372575142<br>
Nb               6.8538339503        5.6831439258       35.7115610917<br>
Nb              -0.0000001958       17.0494247318       35.7115593802<br>
Nb               6.8538358428       17.0494251700        2.1372565094<br>
Nb              -0.0000006757        5.6831474375       36.6507745652<br>
Nb               6.8538343852        5.6831447992        1.1980441147<br>
Nb               0.0000003617       17.0494249722        1.1980459234<br>
Nb               6.8538353542       17.0494240389       36.6507745583<br>
Nb              -0.0000007008        5.6831436855       30.4636741203<br>
Nb               6.8538344851        5.6831435450        7.3851385566<br>
Nb               0.0000000083       17.0494268938        7.3851406022<br>
Nb               6.8538350891       17.0494269038       30.4636727764<br>
Nb               6.8538347563       17.0494262610        5.2398288585<br>
Nb              -0.0000000007       17.0494261539       32.6089805313<br>
Nb               6.8538341852        5.6831434336       32.6089847701<br>
Nb              -0.0000011746        5.6831453331        5.2398309447<br>
Nb              -0.0000006384        5.6831457815       33.5635607840<br>
Nb               6.8538332784        5.6831442415        4.2852580269<br>
Nb              -0.0000006974       17.0494262645        4.2852560528<br>
Nb               6.8538354291       17.0494247157       33.5635548980<br>
Nb               6.8538351565       17.0494275492        8.3296688008<br>
Nb              -0.0000005730       17.0494279466       29.5191427577<br>
Nb               6.8538339876        5.6831419121       29.5191427782<br>
Nb              -0.0000003129        5.6831435894        8.3296668121<br>
Nb              10.3305283069       11.5328464791       15.9011771471<br>
Nb              10.2309812500       11.1997247639       34.8255951951<br>
Nb              10.2310366606       11.5328319295       21.9475577052<br>
Nb              10.3304735226       11.1997391698        3.0231559504<br>
Nb               3.3771515069       11.1997270304       21.9476304154<br>
Nb               3.4766844226       11.5328440282        3.0232203758<br>
Nb               3.4766424166       11.1997405751       15.9012517940<br>
Nb               3.3771931774       11.5328317848       34.8256613496<br>
Nb              10.2449070239       11.3662522698        9.4622408122<br>
Nb              10.3165968453       11.3663200408       28.3866525719<br>
Nb               3.4627622437       11.3663140812       28.3865761579<br>
Nb               3.3910718469       11.3662563629        9.4621641096<br>
Nb              11.1376884568       11.0401595537       12.7681180704<br>
Nb               9.4238129799       11.6924113530       31.6925272482<br>
Nb               9.4237932597       11.0401208449       25.0807660743<br>
Nb              11.1377069688       11.6924500483        6.1563528566<br>
Nb               2.5699810127       11.6924154276       25.0806986910<br>
Nb               4.2838533291       11.0401558674        6.1562879143<br>
Nb               4.2838759546       11.6924490489       12.7680492597<br>
Nb               2.5699594868       11.0401230353       31.6924613777<br>
Nb               3.4268471367       22.0883192173       -0.0001178186<br>
Nb              10.2808166327       12.0105382162       -0.0000984057<br>
Nb              10.2808201171        0.6442549365        0.0001042160<br>
Nb               3.4268576668       10.7220313387        0.0001011290<br>
Se              13.2638824745        3.6627650249        0.5615752506<br>
Se               0.4437891654        7.7035299857        0.5615772668<br>
Se               7.2976254449        3.6627572793       37.2872375202<br>
Se               6.4100424429        7.7035310367       37.2872365696<br>
Se               0.4437880984       19.0698064476       37.2872393412<br>
Se              13.2638808281       15.0290438225       37.2872380513<br>
Se               6.4100438790       19.0698122245        0.5615765101<br>
Se               7.2976286732       15.0290381298        0.5615786194<br>
Se              11.8270969174        6.7278358134       32.1144204825<br>
Se               1.8805723957        4.6384544250       32.1144218533<br>
Se               8.7344059303        6.7278356158        5.7343950154<br>
Se               4.9732612529        4.6384528248        5.7343956231<br>
Se               1.8805721446       16.0047367069        5.7343952300<br>
Se              11.8270969788       18.0941172482        5.7343950443<br>
Se               4.9732629154       16.0047340725       32.1144180467<br>
Se               8.7344085281       18.0941172559       32.1144187289<br>
Se              13.7723296065        3.5226059112       35.0186461491<br>
Se              -0.0646620593        7.8436876445       35.0186441852<br>
Se               6.7891606677        3.5226044402        2.8301694063<br>
Se               6.9185060197        7.8436843877        2.8301700494<br>
Se              -0.0646624986       19.2099679875        2.8301701788<br>
Se              13.7723325352       14.8888849069        2.8301712894<br>
Se               6.9185074245       19.2099637649       35.0186449389<br>
Se               6.7891637174       14.8888850346       35.0186434646<br>
Se              12.2119521596       12.4453554260       10.7810448861<br>
Se               8.3495506718       10.2872163925       29.7054545035<br>
Se               8.3495324603       12.4453565726       27.0678087205<br>
Se              12.2119708703       10.2872172579        8.1433962923<br>
Se               1.4957167556       10.2872145182       27.0677703597<br>
Se               5.3581176443       12.4453553175        8.1433602282<br>
Se               5.3581367961       10.2872163291       10.7810060730<br>
Se               1.4956973948       12.4453528432       29.7054180735<br>
Se               1.7309853320        4.5110829819        0.3543546185<br>
Se              11.9766859275        6.8552135702        0.3543525961<br>
Se               5.1228510129        4.5110791450       37.4944584302<br>
Se               8.5848163761        6.8552089586       37.4944598207<br>
Se              11.9766852019       18.2214902726       37.4944606876<br>
Se               1.7309837310       15.8773601398       37.4944624361<br>
Se               8.5848188366       18.2214890348        0.3543572940<br>
Se               5.1228539390       15.8773596342        0.3543557446<br>
Se              12.0332987655        4.3853564299       31.8749266204<br>
Se               1.6743691802        6.9809337581       31.8749253302<br>
Se               8.5282051098        4.3853551320        5.9738883444<br>
Se               5.1794628390        6.9809326789        5.9738892414<br>
Se               1.6743691469       18.3472166582        5.9738900669<br>
Se              12.0333005879       15.7516374802        5.9738901959<br>
Se               5.1794630148       18.3472138402       31.8749255829<br>
Se               8.5282068598       15.7516380685       31.8749233165<br>
Se               7.0358771425       14.9293111248       10.0846243934<br>
Se              13.5256262573        7.8032605722       29.0090284036<br>
Se              13.5256240227       14.9293100203       27.7641890514<br>
Se               7.0358803130        7.8032612846        8.8397843117<br>
Se               6.6717934554        7.8032598288       27.7641920230<br>
Se               0.1820407242       14.9293102095        8.8397866864<br>
Se               0.1820468577        7.8032610521       10.0846251164<br>
Se               6.6717865199       14.9293100727       29.0090283555<br>
Se              12.2873482744       10.4504547092       17.2088986025<br>
Se               8.2741565759       12.2821128997       36.1333092391<br>
Se               8.2741603109       10.4504731160       20.6399105485<br>
Se              12.2873463428       12.2821007425        1.7155049066<br>
Se               1.4203273946       12.2821146879       20.6399141822<br>
Se               5.4335112696       10.4504573983        1.7155066090<br>
Se               5.4335173764       12.2821008251       17.2089029957<br>
Se               1.4203194746       10.4504708396       36.1333117076<br>
Se              11.7863788610        4.7919692354       35.2305366538<br>
Se               1.9212893815        6.5743266461       35.2305362234<br>
Se               8.7751217749        4.7919603753        2.6182796500<br>
Se               4.9325457694        6.5743287170        2.6182785777<br>
Se               1.9212899452       17.9406057425        2.6182807143<br>
Se              11.7863798261       16.1582458158        2.6182795017<br>
Se               4.9325473696       17.9406074483       35.2305350001<br>
Se               8.7751232259       16.1582400031       35.2305344797<br>
Se              10.2340309854        9.2819949307       14.5534277795<br>
Se              10.3274714476       13.4505744918       33.4778404392<br>
Se              10.3274540179        9.2820089624       23.2953719159<br>
Se              10.2340474524       13.4505644373        4.3709636377<br>
Se               3.4736384496       13.4505759454       23.2953827573<br>
Se               3.3801969879        9.2819952100        4.3709720437<br>
Se               3.3802150126       13.4505635688       14.5534386204<br>
Se               3.4736213299        9.2820070396       33.4778491197<br>
Se               5.1764586856       15.7620720094        6.8971496853<br>
Se               8.5312103815       18.3367838575        6.8971480694<br>
Se               1.6773822719       15.7620781062       30.9516631524<br>
Se              12.0302866963       18.3367765855       30.9516640904<br>
Se               8.5312118264        6.9704968238       30.9516649861<br>
Se               5.1764560404        4.3957891825       30.9516659305<br>
Se              12.0302874392        6.9704945608        6.8971491308<br>
Se               1.6773806461        4.3957931711        6.8971474115<br>
Se               4.8422991063        1.2643145414       36.7674351368<br>
Se               8.8653727110       10.1019676374       36.7674397215<br>
Se               2.0115549549        1.2643378311        1.0813657926<br>
Se              11.6961180539       10.1019503416        1.0813684280<br>
Se               8.8653779109       21.4682554121        1.0813756418<br>
Se               4.8422949530       12.6306025917        1.0813755832<br>
Se              11.6961207976       21.4682368538       36.7674462492<br>
Se               2.0115509135       12.6306201640       36.7674478587<br>
Se               4.8374114621       17.6521628457        3.6941912762<br>
Se               8.8702591338       16.4466909872        3.6941935501<br>
Se               2.0164221408       17.6521649532       34.1546227775<br>
Se              11.6912479313       16.4466875184       34.1546211467<br>
Se               8.8702570439        5.0804046467       34.1546232417<br>
Se               4.8374112053        6.2858821243       34.1546225693<br>
Se              11.6912465482        5.0804089565        3.6941898465<br>
Se               2.0164221881        6.2858823324        3.6941929475<br>
Se              10.0504986952       13.0387612256       11.5176761571<br>
Se              10.5110040739        9.6938095387       30.4420864791<br>
Se              10.5109852896       13.0387548994       26.3311648616<br>
Se              10.0505181731        9.6938164574        7.4067530171<br>
Se               3.6571709849        9.6938114507       26.3311379888<br>
Se               3.1966632762       13.0387595158        7.4067271305<br>
Se               3.1966851866        9.6938150006       11.5176494288<br>
Se               3.6571488275       13.0387563237       30.4420607473<br>
Se               8.8726308748       16.3542293201        9.7831073903<br>
Se              11.6888730472        6.3783425090       28.7075141156<br>
Se              11.6888723463       16.3542271105       28.0657092435<br>
Se               8.8726323780        6.3783430659        9.1413023631<br>
Se               4.8350383827        6.3783439239       28.0657085367<br>
Se               2.0187963688       16.3542269628        9.1413018229<br>
Se               2.0187970027        6.3783416531        9.7831043499<br>
Se               4.8350370603       16.3542296963       28.7075111282<br>
Se               8.7773439795       10.9590043175       13.7837236935<br>
Se              11.7841578181       11.7735656073       32.7081344034<br>
Se              11.7841219695       10.9590317435       24.0650926861<br>
Se               8.7773790040       11.7735412853        5.1406828477<br>
Se               4.9303244057       11.7735667446       24.0650913520<br>
Se               1.9235108756       10.9590049402        5.1406800584<br>
Se               1.9235473012       11.7735391208       13.7837224154<br>
Se               4.9302889146       10.9590305658       32.7081316886<br>
Se               7.3826476009       14.9503533729        6.7074113800<br>
Se              13.1788565808        7.7822158326       25.6318168116<br>
Se              13.1788692315       14.9503486378       31.1414048168<br>
Se               7.3826366975        7.7822209131       12.2169991563<br>
Se               6.3250255196        7.7822178030       31.1414046633<br>
Se               0.5288100159       14.9503538450       12.2169985944<br>
Se               0.5288031899        7.7822226653        6.7074089434<br>
Se               6.3250306307       14.9503513043       25.6318137774<br>
Se               5.5049638692       15.3868927876        3.6691256100<br>
Se               8.2027050537       18.7119606217        3.6691248384<br>
Se               1.3488730775       15.3868950268       34.1796885581<br>
Se              12.3587977760       18.7119572877       34.1796892507<br>
Se               8.2027076828        7.3456748825       34.1796895328<br>
Se               5.5049613525        4.0206116849       34.1796898972<br>
Se              12.3587978324        7.3456789823        3.6691246352<br>
Se               1.3488694531        4.0206130775        3.6691236463<br>
Se              12.3202622715       12.4387248715       14.3696095523<br>
Se               8.2412428305       10.2938453579       33.2940203965<br>
Se               8.2412937481       12.4387154192       23.4792515791<br>
Se              12.3202141307       10.2938573045        4.5548397360<br>
Se               1.3874107987       10.2938511423       23.4792055149<br>
Se               5.4664229521       12.4387215797        4.5547965543<br>
Se               5.4663776457       10.2938525311       14.3695622723<br>
Se               1.3874532301       12.4387167442       33.2939760110<br>
Se              10.2496110506        9.3406238335       10.9545944789<br>
Se              10.3118947350       13.3919474379       29.8790077025<br>
Se              10.3118216138        9.3406317193       26.8942334440<br>
Se              10.2496783958       13.3919406350        7.9698218608<br>
Se               3.4580493016       13.3919472048       26.8942188609<br>
Se               3.3957815652        9.3406226806        7.9698062119<br>
Se               3.3958370535       13.3919405863       10.9545808312<br>
Se               3.4579996562        9.3406304366       29.8789932590<br>
Se               8.4208395676       10.7204668981       17.1825268649<br>
Se              12.1406650264       12.0120941742       36.1069424411<br>
Se              12.1406316161       10.7205631218       20.6662162683<br>
Se               8.4208728292       12.0120172491        1.7418132763<br>
Se               5.2868365669       12.0120887049       20.6662823048<br>
Se               1.5670022727       10.7204842604        1.7418700993<br>
Se               1.5670425646       12.0120212001       17.1825946435<br>
Se               5.2867966453       10.7205493933       36.1070010451<br>
Cl               3.4269429533       19.6526279334        0.0000161635<br>
Cl              10.2807353561       14.4462290140        0.0000092570<br>
Cl              10.2807416884        3.0799449295       -0.0000097078<br>
Cl               3.4269315242        8.2863412942       -0.0000113222<br>
Cl              13.2044958954        9.6642904661       12.7349331221<br>
Cl               7.3570057740       13.0682779589       31.6593402398<br>
Cl               7.3569502421        9.6642907181       25.1138730281<br>
Cl              13.2045510765       13.0682805103        6.1894628626<br>
Cl               0.5031688340       13.0682790061       25.1138819089<br>
Cl               6.3506661544        9.6642931088        6.1894732844<br>
Cl               6.3507143413       13.0682825729       12.7349423044<br>
Cl               0.5031208759        9.6642903585       31.6593516833<br>
Cl               2.5989663993        2.4303130988       34.6169355112<br>
Cl              11.1087003607        8.9359696761       34.6169350541<br>
Cl               4.2548482569        2.4303361457        3.2318936655<br>
Cl               9.4528178515        8.9359527236        3.2318856369<br>
Cl              11.1087011624       20.3022543094        3.2318838447<br>
Cl               2.5989688875       13.7966022221        3.2318785631<br>
Cl               9.4528199502       20.3022395335       34.6169263854<br>
Cl               4.2548510929       13.7966169425       34.6169281230<br>
Cl               7.7898641923       11.3663070937        9.4621833948<br>
Cl              12.7716386080       11.3662628863       28.3865950761<br>
Cl               5.9178048975       11.3662700027       28.3866298941<br>
Cl               0.9360290920       11.3663020412        9.4622186021<br>
<br>
K_POINTS automatic<br>
1 1 1 0 0 0<br>
<br>
CELL_PARAMETERS angstrom<br>
  -6.853835360  11.366285059  18.924407731<br>
   6.853833876 -11.366285374  18.924407366<br>
   6.853836246  11.366285868 -18.924407915<br>
</div>
<div><br>
</div>
<div><b>*.<a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__bands.pw.in_&d=DwMGaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=tyaSq8VqZcAlYxW-XVpN3iMsfUNUaKaDVxYIPA59zJTD8kinXl7yh3A-Xb8xzi4h&s=jagETTEYQZ0dcQxsl0gcTDNWIPPUS3nEEuB0_IJE6R4&e=" target="_blank">bands.pw.in</a><br>
</b>&CONTROL<br>
  calculation = 'bands'<br>
  prefix = 'Nb3Se10Cl2-proj-bands-vc-moderate-SSSP'<br>
  pseudo_dir = '.../SSSP_1.3.0_PBEsol_efficiency' <br>
  outdir = './out/'<br>
/<br>
&SYSTEM<br>
  ibrav = 0<br>
  nat = 240<br>
  ntyp = 3<br>
  nosym = .true.<br>
  occupations = 'smearing'<br>
  smearing = 'marzari-vanderbilt'<br>
  degauss =  0.02<br>
  ecutwfc = 8.0000000000d+01<br>
  ecutrho = 3.2000000000d+02<br>
/<br>
&ELECTRONS<br>
  mixing_beta =  0.7<br>
  conv_thr =  1.0d-8<br>
/<br>
ATOMIC_SPECIES<br>
Cl     0.0 cl_pbesol_v1.4.uspp.F.UPF<br>
Nb     0.0 Nb.pbesol-spn-kjpaw_psl.0.3.0.UPF<br>
Se     0.0 se_pbesol_v1.uspp.F.UPF<br>
<br>
ATOMIC_POSITIONS angstrom<br>
Nb              -0.0000000654        5.6831471787        2.1372575142<br>
...<br>
Cl               0.9360290920       11.3663020412        9.4622186021<br>
<br>
K_POINTS<br>
6<br>
0.0000000       0.0000000       0.0000000       1<br>
0.1686278       0.1016821       0.1221436       2<br>
0.3372556       0.2033641       0.2442871       3<br>
0.5058835       0.3050462       0.3664307       4<br>
0.6745113       0.4067282       0.4885743       5<br>
0.8431391       0.5084103       0.6107178       6<br>
<br>
CELL_PARAMETERS angstrom<br>
  -6.853835360  11.366285059  18.924407731<br>
   6.853833876 -11.366285374  18.924407366<br>
   6.853836246  11.366285868 -18.924407915<br>
</div>
<div><br>
</div>
<div><b>*.<a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__projbands.projwfc.in_&d=DwMGaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=tyaSq8VqZcAlYxW-XVpN3iMsfUNUaKaDVxYIPA59zJTD8kinXl7yh3A-Xb8xzi4h&s=SCjsW5LZ_o0gwnWzLc61t5KiNUyAoBV7LEfAWjoldtE&e=" target="_blank">projbands.projwfc.in</a></b><br>
&PROJWFC<br>
  outdir = './out/'<br>
  prefix = 'Nb3Se10Cl2-proj-bands-vc-moderate-SSSP'<br>
  kresolveddos = .true.<br>
  filpdos = 'Nb3Se10Cl2-proj-bands-vc-moderate-SSSP.k.dat'<br>
  filproj = 'Nb3Se10Cl2-proj-bands-vc-moderate-SSSP.proj.dat'<br>
/</div>
<div><br>
</div>
<div><b>*.<a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__bands.bands.in_&d=DwMGaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=tyaSq8VqZcAlYxW-XVpN3iMsfUNUaKaDVxYIPA59zJTD8kinXl7yh3A-Xb8xzi4h&s=0bf5uDA1HylAfgQV8_hC8pbC7JUY9MFRsjuTXJ97gso&e=" target="_blank">bands.bands.in</a></b><br>
&BANDS<br>
  prefix = 'Nb3Se10Cl2-proj-bands-vc-moderate-SSSP'<br>
  outdir = './out/'<br>
  filband = 'Nb3Se10Cl2-proj-bands-vc-moderate-SSSP.bands.dat'<br>
/</div>
<div><br>
</div>
<div><br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Mon, Jul 21, 2025 at 8:52 AM Kazume NISHIDATE <<a href="mailto:nisidate@iwate-u.ac.jp" target="_blank">nisidate@iwate-u.ac.jp</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><u></u>
<div style="display:none;font-size:1px;color:rgb(255,255,255);line-height:1px;height:0px;max-height:0px;opacity:0;overflow:hidden">
So, where is your input file? The biggest problem with this issue is that you did not provide the input file in this community. Sincerely yours, > 2025/07/21 21: 05、André Luiz Koch Liston <alk2244@ columbia. edu>のメール: > > Even with</div>
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This Message Is From an External Sender </div>
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<div>
<pre style="font-family:sans-serif;font-size:100%;white-space:pre-wrap">So, where is your input file?
The biggest problem with this issue is that you did not provide the input file in this community.

Sincerely yours,

> 2025/07/21 21:05、André Luiz Koch Liston <<a href="mailto:alk2244@columbia.edu" target="_blank">alk2244@columbia.edu</a>>のメール:

> Even with a single CPU, the same error occurs at the same location on the output. Thanks for the suggestion, but it really seems that a simple DOS projection will have to suffice.


西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
<a href="mailto:kazume.nishidate@gmail.com" target="_blank">kazume.nishidate@gmail.com</a>, <a href="mailto:nisidate@iwate-u.ac.jp" target="_blank">nisidate@iwate-u.ac.jp</a>
<a href="https://urldefense.proofpoint.com/v2/url?u=https-3A__sites.google.com_site_nisidatelab_&d=DwIGaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=zpe_FB307Jfk_qM35PMhxrXzelTaMOQJisnrVKBhkQN1kWCSYv7s1iXovqeGO0Sh&s=ceHSkSmrL_TpH3gXtYh7We8RaeHjkufCbF9Fw7mPCxQ&e=" target="_blank">https://urldefense.proofpoint.com/v2/url?u=https-3A__sites.google.com_site_nisidatelab_&d=DwIGaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=zpe_FB307Jfk_qM35PMhxrXzelTaMOQJisnrVKBhkQN1kWCSYv7s1iXovqeGO0Sh&s=ceHSkSmrL_TpH3gXtYh7We8RaeHjkufCbF9Fw7mPCxQ&e=</a>

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</div>
</div>
</blockquote>
</div>
<div><br clear="all">
</div>
<br>
<span class="gmail_signature_prefix">-- </span><br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr"><font face="arial, sans-serif">Thank you for your time,</font>
<div><font face="arial, sans-serif">André Koch Liston<br>
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<div><font face="arial, sans-serif">PhD Researcher in Chemistry</font></div>
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The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.<br>
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_______________________________________________________________________________<br>
The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.<br>
--------------------------------------------------------------------------------<br>
Quantum ESPRESSO is supported by MaX (<a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.max-2Dcentre.eu&d=DwICAg&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=tyaSq8VqZcAlYxW-XVpN3iMsfUNUaKaDVxYIPA59zJTD8kinXl7yh3A-Xb8xzi4h&s=O87AV10VRLhGye-GrJQl1EC93NWzS_0KMmJqR976ZoY&e=" rel="noreferrer" target="_blank">https://urldefense.proofpoint.com/v2/url?u=http-3A__www.max-2Dcentre.eu&d=DwICAg&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=tyaSq8VqZcAlYxW-XVpN3iMsfUNUaKaDVxYIPA59zJTD8kinXl7yh3A-Xb8xzi4h&s=O87AV10VRLhGye-GrJQl1EC93NWzS_0KMmJqR976ZoY&e=</a> )<br>
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