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, Vahid On Jul 21, 2025, at 1:04 PM, André Luiz Koch Liston <alk2...@columbia.edu> wrote: CAUTION: The Sender of this email is not from within Dalhousie. 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) *.scf.pw.in<http://scf.pw.in/> &CONTROL calculation = 'scf' prefix = 'Nb3Se10Cl2-proj-bands-vc-moderate-SSSP' pseudo_dir = '/../SSSP_1.3.0_PBEsol_efficiency' outdir = './out/' / &SYSTEM ibrav = 0 nat = 240 ntyp = 3 nosym = .true. occupations = 'smearing' smearing = 'marzari-vanderbilt' degauss = 0.02 ecutwfc = 8.0000000000d+01 ecutrho = 3.2000000000d+02 / &ELECTRONS mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Cl 35.453 cl_pbesol_v1.4.uspp.F.UPF Nb 92.90638 Nb.pbesol-spn-kjpaw_psl.0.3.0.UPF Se 78.96 se_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Nb -0.0000000654 5.6831471787 2.1372575142 Nb 6.8538339503 5.6831439258 35.7115610917 Nb -0.0000001958 17.0494247318 35.7115593802 Nb 6.8538358428 17.0494251700 2.1372565094 Nb -0.0000006757 5.6831474375 36.6507745652 Nb 6.8538343852 5.6831447992 1.1980441147 Nb 0.0000003617 17.0494249722 1.1980459234 Nb 6.8538353542 17.0494240389 36.6507745583 Nb -0.0000007008 5.6831436855 30.4636741203 Nb 6.8538344851 5.6831435450 7.3851385566 Nb 0.0000000083 17.0494268938 7.3851406022 Nb 6.8538350891 17.0494269038 30.4636727764 Nb 6.8538347563 17.0494262610 5.2398288585 Nb -0.0000000007 17.0494261539 32.6089805313 Nb 6.8538341852 5.6831434336 32.6089847701 Nb -0.0000011746 5.6831453331 5.2398309447 Nb -0.0000006384 5.6831457815 33.5635607840 Nb 6.8538332784 5.6831442415 4.2852580269 Nb -0.0000006974 17.0494262645 4.2852560528 Nb 6.8538354291 17.0494247157 33.5635548980 Nb 6.8538351565 17.0494275492 8.3296688008 Nb -0.0000005730 17.0494279466 29.5191427577 Nb 6.8538339876 5.6831419121 29.5191427782 Nb -0.0000003129 5.6831435894 8.3296668121 Nb 10.3305283069 11.5328464791 15.9011771471 Nb 10.2309812500 11.1997247639 34.8255951951 Nb 10.2310366606 11.5328319295 21.9475577052 Nb 10.3304735226 11.1997391698 3.0231559504 Nb 3.3771515069 11.1997270304 21.9476304154 Nb 3.4766844226 11.5328440282 3.0232203758 Nb 3.4766424166 11.1997405751 15.9012517940 Nb 3.3771931774 11.5328317848 34.8256613496 Nb 10.2449070239 11.3662522698 9.4622408122 Nb 10.3165968453 11.3663200408 28.3866525719 Nb 3.4627622437 11.3663140812 28.3865761579 Nb 3.3910718469 11.3662563629 9.4621641096 Nb 11.1376884568 11.0401595537 12.7681180704 Nb 9.4238129799 11.6924113530 31.6925272482 Nb 9.4237932597 11.0401208449 25.0807660743 Nb 11.1377069688 11.6924500483 6.1563528566 Nb 2.5699810127 11.6924154276 25.0806986910 Nb 4.2838533291 11.0401558674 6.1562879143 Nb 4.2838759546 11.6924490489 12.7680492597 Nb 2.5699594868 11.0401230353 31.6924613777 Nb 3.4268471367 22.0883192173 -0.0001178186 Nb 10.2808166327 12.0105382162 -0.0000984057 Nb 10.2808201171 0.6442549365 0.0001042160 Nb 3.4268576668 10.7220313387 0.0001011290 Se 13.2638824745 3.6627650249 0.5615752506 Se 0.4437891654 7.7035299857 0.5615772668 Se 7.2976254449 3.6627572793 37.2872375202 Se 6.4100424429 7.7035310367 37.2872365696 Se 0.4437880984 19.0698064476 37.2872393412 Se 13.2638808281 15.0290438225 37.2872380513 Se 6.4100438790 19.0698122245 0.5615765101 Se 7.2976286732 15.0290381298 0.5615786194 Se 11.8270969174 6.7278358134 32.1144204825 Se 1.8805723957 4.6384544250 32.1144218533 Se 8.7344059303 6.7278356158 5.7343950154 Se 4.9732612529 4.6384528248 5.7343956231 Se 1.8805721446 16.0047367069 5.7343952300 Se 11.8270969788 18.0941172482 5.7343950443 Se 4.9732629154 16.0047340725 32.1144180467 Se 8.7344085281 18.0941172559 32.1144187289 Se 13.7723296065 3.5226059112 35.0186461491 Se -0.0646620593 7.8436876445 35.0186441852 Se 6.7891606677 3.5226044402 2.8301694063 Se 6.9185060197 7.8436843877 2.8301700494 Se -0.0646624986 19.2099679875 2.8301701788 Se 13.7723325352 14.8888849069 2.8301712894 Se 6.9185074245 19.2099637649 35.0186449389 Se 6.7891637174 14.8888850346 35.0186434646 Se 12.2119521596 12.4453554260 10.7810448861 Se 8.3495506718 10.2872163925 29.7054545035 Se 8.3495324603 12.4453565726 27.0678087205 Se 12.2119708703 10.2872172579 8.1433962923 Se 1.4957167556 10.2872145182 27.0677703597 Se 5.3581176443 12.4453553175 8.1433602282 Se 5.3581367961 10.2872163291 10.7810060730 Se 1.4956973948 12.4453528432 29.7054180735 Se 1.7309853320 4.5110829819 0.3543546185 Se 11.9766859275 6.8552135702 0.3543525961 Se 5.1228510129 4.5110791450 37.4944584302 Se 8.5848163761 6.8552089586 37.4944598207 Se 11.9766852019 18.2214902726 37.4944606876 Se 1.7309837310 15.8773601398 37.4944624361 Se 8.5848188366 18.2214890348 0.3543572940 Se 5.1228539390 15.8773596342 0.3543557446 Se 12.0332987655 4.3853564299 31.8749266204 Se 1.6743691802 6.9809337581 31.8749253302 Se 8.5282051098 4.3853551320 5.9738883444 Se 5.1794628390 6.9809326789 5.9738892414 Se 1.6743691469 18.3472166582 5.9738900669 Se 12.0333005879 15.7516374802 5.9738901959 Se 5.1794630148 18.3472138402 31.8749255829 Se 8.5282068598 15.7516380685 31.8749233165 Se 7.0358771425 14.9293111248 10.0846243934 Se 13.5256262573 7.8032605722 29.0090284036 Se 13.5256240227 14.9293100203 27.7641890514 Se 7.0358803130 7.8032612846 8.8397843117 Se 6.6717934554 7.8032598288 27.7641920230 Se 0.1820407242 14.9293102095 8.8397866864 Se 0.1820468577 7.8032610521 10.0846251164 Se 6.6717865199 14.9293100727 29.0090283555 Se 12.2873482744 10.4504547092 17.2088986025 Se 8.2741565759 12.2821128997 36.1333092391 Se 8.2741603109 10.4504731160 20.6399105485 Se 12.2873463428 12.2821007425 1.7155049066 Se 1.4203273946 12.2821146879 20.6399141822 Se 5.4335112696 10.4504573983 1.7155066090 Se 5.4335173764 12.2821008251 17.2089029957 Se 1.4203194746 10.4504708396 36.1333117076 Se 11.7863788610 4.7919692354 35.2305366538 Se 1.9212893815 6.5743266461 35.2305362234 Se 8.7751217749 4.7919603753 2.6182796500 Se 4.9325457694 6.5743287170 2.6182785777 Se 1.9212899452 17.9406057425 2.6182807143 Se 11.7863798261 16.1582458158 2.6182795017 Se 4.9325473696 17.9406074483 35.2305350001 Se 8.7751232259 16.1582400031 35.2305344797 Se 10.2340309854 9.2819949307 14.5534277795 Se 10.3274714476 13.4505744918 33.4778404392 Se 10.3274540179 9.2820089624 23.2953719159 Se 10.2340474524 13.4505644373 4.3709636377 Se 3.4736384496 13.4505759454 23.2953827573 Se 3.3801969879 9.2819952100 4.3709720437 Se 3.3802150126 13.4505635688 14.5534386204 Se 3.4736213299 9.2820070396 33.4778491197 Se 5.1764586856 15.7620720094 6.8971496853 Se 8.5312103815 18.3367838575 6.8971480694 Se 1.6773822719 15.7620781062 30.9516631524 Se 12.0302866963 18.3367765855 30.9516640904 Se 8.5312118264 6.9704968238 30.9516649861 Se 5.1764560404 4.3957891825 30.9516659305 Se 12.0302874392 6.9704945608 6.8971491308 Se 1.6773806461 4.3957931711 6.8971474115 Se 4.8422991063 1.2643145414 36.7674351368 Se 8.8653727110 10.1019676374 36.7674397215 Se 2.0115549549 1.2643378311 1.0813657926 Se 11.6961180539 10.1019503416 1.0813684280 Se 8.8653779109 21.4682554121 1.0813756418 Se 4.8422949530 12.6306025917 1.0813755832 Se 11.6961207976 21.4682368538 36.7674462492 Se 2.0115509135 12.6306201640 36.7674478587 Se 4.8374114621 17.6521628457 3.6941912762 Se 8.8702591338 16.4466909872 3.6941935501 Se 2.0164221408 17.6521649532 34.1546227775 Se 11.6912479313 16.4466875184 34.1546211467 Se 8.8702570439 5.0804046467 34.1546232417 Se 4.8374112053 6.2858821243 34.1546225693 Se 11.6912465482 5.0804089565 3.6941898465 Se 2.0164221881 6.2858823324 3.6941929475 Se 10.0504986952 13.0387612256 11.5176761571 Se 10.5110040739 9.6938095387 30.4420864791 Se 10.5109852896 13.0387548994 26.3311648616 Se 10.0505181731 9.6938164574 7.4067530171 Se 3.6571709849 9.6938114507 26.3311379888 Se 3.1966632762 13.0387595158 7.4067271305 Se 3.1966851866 9.6938150006 11.5176494288 Se 3.6571488275 13.0387563237 30.4420607473 Se 8.8726308748 16.3542293201 9.7831073903 Se 11.6888730472 6.3783425090 28.7075141156 Se 11.6888723463 16.3542271105 28.0657092435 Se 8.8726323780 6.3783430659 9.1413023631 Se 4.8350383827 6.3783439239 28.0657085367 Se 2.0187963688 16.3542269628 9.1413018229 Se 2.0187970027 6.3783416531 9.7831043499 Se 4.8350370603 16.3542296963 28.7075111282 Se 8.7773439795 10.9590043175 13.7837236935 Se 11.7841578181 11.7735656073 32.7081344034 Se 11.7841219695 10.9590317435 24.0650926861 Se 8.7773790040 11.7735412853 5.1406828477 Se 4.9303244057 11.7735667446 24.0650913520 Se 1.9235108756 10.9590049402 5.1406800584 Se 1.9235473012 11.7735391208 13.7837224154 Se 4.9302889146 10.9590305658 32.7081316886 Se 7.3826476009 14.9503533729 6.7074113800 Se 13.1788565808 7.7822158326 25.6318168116 Se 13.1788692315 14.9503486378 31.1414048168 Se 7.3826366975 7.7822209131 12.2169991563 Se 6.3250255196 7.7822178030 31.1414046633 Se 0.5288100159 14.9503538450 12.2169985944 Se 0.5288031899 7.7822226653 6.7074089434 Se 6.3250306307 14.9503513043 25.6318137774 Se 5.5049638692 15.3868927876 3.6691256100 Se 8.2027050537 18.7119606217 3.6691248384 Se 1.3488730775 15.3868950268 34.1796885581 Se 12.3587977760 18.7119572877 34.1796892507 Se 8.2027076828 7.3456748825 34.1796895328 Se 5.5049613525 4.0206116849 34.1796898972 Se 12.3587978324 7.3456789823 3.6691246352 Se 1.3488694531 4.0206130775 3.6691236463 Se 12.3202622715 12.4387248715 14.3696095523 Se 8.2412428305 10.2938453579 33.2940203965 Se 8.2412937481 12.4387154192 23.4792515791 Se 12.3202141307 10.2938573045 4.5548397360 Se 1.3874107987 10.2938511423 23.4792055149 Se 5.4664229521 12.4387215797 4.5547965543 Se 5.4663776457 10.2938525311 14.3695622723 Se 1.3874532301 12.4387167442 33.2939760110 Se 10.2496110506 9.3406238335 10.9545944789 Se 10.3118947350 13.3919474379 29.8790077025 Se 10.3118216138 9.3406317193 26.8942334440 Se 10.2496783958 13.3919406350 7.9698218608 Se 3.4580493016 13.3919472048 26.8942188609 Se 3.3957815652 9.3406226806 7.9698062119 Se 3.3958370535 13.3919405863 10.9545808312 Se 3.4579996562 9.3406304366 29.8789932590 Se 8.4208395676 10.7204668981 17.1825268649 Se 12.1406650264 12.0120941742 36.1069424411 Se 12.1406316161 10.7205631218 20.6662162683 Se 8.4208728292 12.0120172491 1.7418132763 Se 5.2868365669 12.0120887049 20.6662823048 Se 1.5670022727 10.7204842604 1.7418700993 Se 1.5670425646 12.0120212001 17.1825946435 Se 5.2867966453 10.7205493933 36.1070010451 Cl 3.4269429533 19.6526279334 0.0000161635 Cl 10.2807353561 14.4462290140 0.0000092570 Cl 10.2807416884 3.0799449295 -0.0000097078 Cl 3.4269315242 8.2863412942 -0.0000113222 Cl 13.2044958954 9.6642904661 12.7349331221 Cl 7.3570057740 13.0682779589 31.6593402398 Cl 7.3569502421 9.6642907181 25.1138730281 Cl 13.2045510765 13.0682805103 6.1894628626 Cl 0.5031688340 13.0682790061 25.1138819089 Cl 6.3506661544 9.6642931088 6.1894732844 Cl 6.3507143413 13.0682825729 12.7349423044 Cl 0.5031208759 9.6642903585 31.6593516833 Cl 2.5989663993 2.4303130988 34.6169355112 Cl 11.1087003607 8.9359696761 34.6169350541 Cl 4.2548482569 2.4303361457 3.2318936655 Cl 9.4528178515 8.9359527236 3.2318856369 Cl 11.1087011624 20.3022543094 3.2318838447 Cl 2.5989688875 13.7966022221 3.2318785631 Cl 9.4528199502 20.3022395335 34.6169263854 Cl 4.2548510929 13.7966169425 34.6169281230 Cl 7.7898641923 11.3663070937 9.4621833948 Cl 12.7716386080 11.3662628863 28.3865950761 Cl 5.9178048975 11.3662700027 28.3866298941 Cl 0.9360290920 11.3663020412 9.4622186021 K_POINTS automatic 1 1 1 0 0 0 CELL_PARAMETERS angstrom -6.853835360 11.366285059 18.924407731 6.853833876 -11.366285374 18.924407366 6.853836246 11.366285868 -18.924407915 *.bands.pw.in<http://bands.pw.in/> &CONTROL calculation = 'bands' prefix = 'Nb3Se10Cl2-proj-bands-vc-moderate-SSSP' pseudo_dir = '.../SSSP_1.3.0_PBEsol_efficiency' outdir = './out/' / &SYSTEM ibrav = 0 nat = 240 ntyp = 3 nosym = .true. occupations = 'smearing' smearing = 'marzari-vanderbilt' degauss = 0.02 ecutwfc = 8.0000000000d+01 ecutrho = 3.2000000000d+02 / &ELECTRONS mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Cl 0.0 cl_pbesol_v1.4.uspp.F.UPF Nb 0.0 Nb.pbesol-spn-kjpaw_psl.0.3.0.UPF Se 0.0 se_pbesol_v1.uspp.F.UPF ATOMIC_POSITIONS angstrom Nb -0.0000000654 5.6831471787 2.1372575142 ... Cl 0.9360290920 11.3663020412 9.4622186021 K_POINTS 6 0.0000000 0.0000000 0.0000000 1 0.1686278 0.1016821 0.1221436 2 0.3372556 0.2033641 0.2442871 3 0.5058835 0.3050462 0.3664307 4 0.6745113 0.4067282 0.4885743 5 0.8431391 0.5084103 0.6107178 6 CELL_PARAMETERS angstrom -6.853835360 11.366285059 18.924407731 6.853833876 -11.366285374 18.924407366 6.853836246 11.366285868 -18.924407915 *.projbands.projwfc.in<http://projbands.projwfc.in/> &PROJWFC outdir = './out/' prefix = 'Nb3Se10Cl2-proj-bands-vc-moderate-SSSP' kresolveddos = .true. filpdos = 'Nb3Se10Cl2-proj-bands-vc-moderate-SSSP.k.dat' filproj = 'Nb3Se10Cl2-proj-bands-vc-moderate-SSSP.proj.dat' / *.bands.bands.in<http://bands.bands.in/> &BANDS prefix = 'Nb3Se10Cl2-proj-bands-vc-moderate-SSSP' outdir = './out/' filband = 'Nb3Se10Cl2-proj-bands-vc-moderate-SSSP.bands.dat' / On Mon, Jul 21, 2025 at 8:52 AM Kazume NISHIDATE <nisid...@iwate-u.ac.jp<mailto:nisid...@iwate-u.ac.jp>> wrote: 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 ZjQcmQRYFpfptBannerStart This Message Is From an External Sender This message came from outside your organization. ZjQcmQRYFpfptBannerEnd 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 > <alk2...@columbia.edu<mailto:alk2...@columbia.edu>>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 kazume.nishid...@gmail.com<mailto:kazume.nishid...@gmail.com>, nisid...@iwate-u.ac.jp<mailto:nisid...@iwate-u.ac.jp> 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= _______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (https://urldefense.proofpoint.com/v2/url?u=http-3A__www.max-2Dcentre.eu&d=DwIGaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=zpe_FB307Jfk_qM35PMhxrXzelTaMOQJisnrVKBhkQN1kWCSYv7s1iXovqeGO0Sh&s=ZMNF4zfTj9vcNRTDPQ0LLL90VZkmZGnEPm7BEts3Y-k&e=) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://urldefense.proofpoint.com/v2/url?u=https-3A__lists.quantum-2Despresso.org_mailman_listinfo_users&d=DwIGaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=zpe_FB307Jfk_qM35PMhxrXzelTaMOQJisnrVKBhkQN1kWCSYv7s1iXovqeGO0Sh&s=VgoShyiIdYM2tEpSzzeJ6lN75HqMNHS7IZvOgjIcZf0&e= -- Thank you for your time, André Koch Liston PhD Researcher in Chemistry _______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
