[QE-users] [QE-GPU] pDOS abruptly ends before Fermi Energy

Vahid Askarpour vh261281 at dal.ca
Mon Jul 21 18:14:44 CEST 2025


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 <alk2244 at 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 <nisidate at iwate-u.ac.jp<mailto:nisidate at 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 <alk2244 at columbia.edu<mailto:alk2244 at 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.nishidate at gmail.com<mailto:kazume.nishidate at gmail.com>, nisidate at iwate-u.ac.jp<mailto:nisidate at 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=

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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.
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Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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