[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=
_______________________________________________________________________________
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 at lists.quantum-espresso.org<mailto:users at 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 at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250721/79d8abfd/attachment.html>
More information about the users
mailing list