[QE-users] [QE-GPU] pDOS abruptly ends before Fermi Energy
André Luiz Koch Liston
alk2244 at columbia.edu
Mon Jul 21 20:12:35 CEST 2025
Originally, I had the more conventional format
K_POINTS crystal_b ! k-points are in crystal coordinates
2 ! Number of High Symmetry points of interest
0.00 0.00 0 5 ! Γ
0.50 0.50 0 5 ! Z ~ c-axis
but switched to
match qe-7.4.1\PP\examples\projected_bands_example\run_example which uses
K_POINTS
97
1.000000000 0.000000000 0.000000000 1
0.975000000 0.000000000 0.000000000 2
0.950000000 0.000000000 0.000000000 3
...
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)," from pw.x
<https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1557>
On Mon, Jul 21, 2025 at 12:15 PM Vahid Askarpour <vh261281 at dal.ca> wrote:
> 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,
> ZjQcmQRYFpfptBannerStart
> This Message Is From an External Sender
> This message came from outside your organization.
>
> ZjQcmQRYFpfptBannerEnd
> 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
> <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=>
> *&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
> <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=>
> *&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
> <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=>*
> &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
> <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=>*
> &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>
> 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>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:+81-19-621-6391kazume.nishidate at gmail.com, nisidate at iwate-u.ac.jphttps://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.orghttps://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
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.max-2Dcentre.eu&d=DwQGaQ&c=009klHSCxuh5AI1vNQzSO0KGjl4nbi2Q0M1QLJX9BeE&r=-CyxoGv2Hs4gjxMybGsqVAOKuvXHk2d8dyOOhFrMP0M&m=tyaSq8VqZcAlYxW-XVpN3iMsfUNUaKaDVxYIPA59zJTD8kinXl7yh3A-Xb8xzi4h&s=O87AV10VRLhGye-GrJQl1EC93NWzS_0KMmJqR976ZoY&e=>
> )
> users mailing list users at lists.quantum-espresso.org
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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.
>
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (
> 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=
> )
> users mailing list users at lists.quantum-espresso.org
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>
--
Thank you for your time,
André Koch Liston
PhD Researcher in Chemistry
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