Pw2bgw error: Error in routine real_wfng (201)

Submitted by apoorv94 on Thu, 02/15/2018 - 13:37

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Hi all,

I'm very new to bgw and have got a question with an error using pw2bgw. This was for converting 02-WFN from quantum espresso pw.x format to bgw format. The error I obtained is:
Error in routine real_wfng (201):
failed Gram-Schmidt dimension span for kpoint = 1 spin = 1 band = 2

I looked at the pw2bgw code and tried to understand the origin of the error but am still a little confused to what could be causing it.

My input files are given below:

Bands input file to calculate 02-WFN:
&control
prefix = 'h2o_tos_01'
calculation = 'bands'
restart_mode = 'from_scratch'
wf_collect = .false.
tstress = .true.
tprnfor = .true.
outdir = './out'
wfcdir = './out'
pseudo_dir = '../../pseudo'
/
&system
ibrav = 14
A = 6.6769
B = 13.0777
C = 13.6128
cosAB = -0.2351
cosAC = -0.0495
cosBC = -0.0775
nat = 118
ntyp = 6
vdw_corr = 'grimme-d2'
ecutwfc = 240
/
&electrons
electron_maxstep = 100
conv_thr = 1.0d-10
mixing_mode = 'plain'
mixing_beta = 0.7
mixing_ndim = 8
diagonalization = 'david'
diago_david_ndim = 4
diago_full_acc = .true.
/
ATOMIC_SPECIES
Ru 101.07 Ru.UPF
S 32.065 S.UPF
O 15.999 O.UPF
N 14.007 N.UPF
C 12.011 C.UPF
H 1.008 H.UPF
ATOMIC_POSITIONS crystal
Ru 0.316111521 0.494829222 0.245057292
Ru 0.683888479 0.505170778 0.754942708
S 0.403281316 0.354280038 0.197174007
S 0.596718684 0.645719962 0.802825993
O 0.301214708 0.251790394 0.228634417
O 0.698785292 0.748209606 0.771365583
O 0.562534677 0.352842392 0.127643459
O 0.437465323 0.647157608 0.872356541
O 0.233539084 0.639928537 0.290310403
O 0.766460916 0.360071463 0.709689597
H 0.116361743 0.651915388 0.248330145
H 0.883638257 0.348084612 0.751669855
H 0.193509539 0.643326941 0.359730168
H 0.806490461 0.356673059 0.640269832
N 0.609764829 0.572724497 0.320888837
N 0.390235171 0.427275503 0.679111163
H 0.586256016 0.619187104 0.381087853
H 0.413743984 0.380812896 0.618912147
H 0.704826719 0.618676242 0.276578028
H 0.295173281 0.381323758 0.723421972
H 0.682991896 0.518034641 0.345104988
H 0.317008104 0.481965359 0.654895012
N 0.209387751 0.433646959 0.379821366
N 0.790612249 0.566353041 0.620178634
H 0.310298924 0.397581856 0.414253839
H 0.689701076 0.602418144 0.585746161
H 0.071662803 0.379716771 0.367025601
H 0.928337197 0.620283229 0.632974399
H 0.181637118 0.491207682 0.428588894
H 0.818362882 0.508792318 0.571411106
N 0.007775774 0.437632291 0.178624515
N 0.992224226 0.562367709 0.821375485
H 0.911358129 0.387891162 0.219225336
H 0.088641871 0.612108838 0.780774664
H 0.010389687 0.398485472 0.110869308
H 0.989610313 0.601514528 0.889130692
H 0.940273877 0.498752843 0.167992240
H 0.059726123 0.501247157 0.832007760
N 0.408261307 0.564533851 0.111222502
N 0.591738693 0.435466149 0.888777498
H 0.352638653 0.510310096 0.052436798
H 0.647361347 0.489689904 0.947563202
H 0.564080212 0.587667837 0.107773192
H 0.435919788 0.412332163 0.892226808
H 0.348107128 0.628579437 0.101025659
H 0.651892872 0.371420563 0.898974341
S 0.310747617 0.680261029 0.552239172
S 0.689252383 0.319738971 0.447760828
O 0.265088058 0.629097283 0.644391904
O 0.734911942 0.370902717 0.355608096
O 0.511686728 0.672022374 0.516610982
O 0.488313272 0.327977626 0.483389018
O 0.137568837 0.639472303 0.475699394
O 0.862431163 0.360527697 0.524300606
C 0.320872008 0.816268752 0.579196424
C 0.679127992 0.183731248 0.420803576
C 0.138766674 0.850879774 0.572442352
C 0.861233326 0.149120226 0.427557648
H -0.005947205 0.795780809 0.546307630
H 1.005947205 0.204219191 0.453692370
C 0.145358610 0.956250902 0.599057259
C 0.854641390 0.043749098 0.400942741
H 0.004027954 0.983658802 0.594097419
H 0.995972046 0.016341198 0.405902581
C 0.331146603 0.028308682 0.632025031
C 0.668853397 0.971691318 0.367974969
C 0.511201921 0.991562257 0.637701335
C 0.488798079 0.008437743 0.362298665
H 0.656549607 0.046694233 0.663023719
H 0.343450393 0.953305767 0.336976281
C 0.507574626 0.886202218 0.611885941
C 0.492425374 0.113797782 0.388114059
H 0.647301366 0.857828886 0.618008784
H 0.352698634 0.142171114 0.381991216
C 0.335308123 0.141941807 0.659224985
C 0.664691877 0.858058193 0.340775015
H 0.482581620 0.184577503 0.697261274
H 0.517418380 0.815422497 0.302738726
H 0.211110428 0.148754583 0.707047110
H 0.788889572 0.851245417 0.292952890
H 0.313714059 0.181365793 0.592630619
H 0.686285941 0.818634207 0.407369381
S 0.964752663 0.705776054 0.082111586
S 0.035247337 0.294223946 0.917888414
O 0.831946883 0.639799614 1.000112445
O 0.168053117 0.360200386 -0.000112445
O 0.186415020 0.726105689 0.068966062
O 0.813584980 0.273894311 0.931033938
O 0.913179927 0.657864858 0.177479785
O 0.086820073 0.342135142 0.822520215
C 0.899347038 0.829396452 0.092753354
C 0.100652962 0.170603548 0.907246646
C 0.048421848 0.917842860 0.133672654
C 0.951578152 0.082157140 0.866327346
H 0.204065774 0.910803794 0.152630104
H 0.795934226 0.089196206 0.847369896
C 0.995852789 0.014019075 0.148878298
C 0.004147211 0.985980925 0.851121702
H 0.111481362 0.083326299 0.179976346
H 0.888518638 0.916673701 0.820023654
C 0.795268872 0.023424260 0.124573226
C 0.204731128 0.976575740 0.875426774
C 0.649454090 0.933763124 0.082578121
C 0.350545910 0.066236876 0.917421879
H 0.493458744 0.939506484 0.062333994
H 0.506541256 0.060493516 0.937666006
C 0.699778046 0.836870739 0.065951726
C 0.300221954 0.163129261 0.934048274
H 0.585134815 0.768800681 0.031751842
H 0.414865185 0.231199319 0.968248158
C 0.741073231 0.127788116 0.142239075
C 0.258926769 0.872211884 0.857760925
H 0.774453919 0.174240281 0.078770599
H 0.225546081 0.825759719 0.921229401
H 0.831724686 0.173609445 0.206932240
H 0.168275314 0.826390555 0.793067760
H 0.577316931 0.118631062 0.153774680
H 0.422683069 0.881368938 0.846225320

K_POINTS crystal
8
0.000000000 0.000000000 0.000000000 1.0
0.000000000 0.000000000 0.500000000 1.0
0.000000000 0.500000000 0.000000000 1.0
0.000000000 0.500000000 0.500000000 1.0
0.500000000 0.000000000 0.000000000 1.0
0.500000000 0.000000000 0.500000000 1.0
0.500000000 0.500000000 0.000000000 1.0
0.500000000 0.500000000 0.500000000 1.0

kgrid.x input file:
2 2 2
0.0 0.0 0.0
0.0 0.0 0.0

1.000000 0.000000 0.000000
-0.460478 1.903750 0.000000
-0.100920 -0.186973 2.027689
118 !so these coordinates are the geometry optimized crystal coordinates that I then used to conduct scf to get cartesian alat since you need those for kgrid.inp
44 0.0635222 0.8962119 0.4969000
44 0.3750794 0.8205647 1.5307890
16 0.2202442 0.6375943 0.3998076
16 0.2183574 1.0791823 1.6278814
8 0.1621969 0.4365974 0.4635995
8 0.2764047 1.2801792 1.5640895
8 0.3871766 0.6478578 0.2588212
8 0.0514250 1.0689189 1.7688678
8 -0.0904323 1.1639836 0.5886592
8 0.5290339 0.5527931 1.4390298
1 -0.2088926 1.1946528 0.5035363
1 0.6474942 0.5221239 1.5241527
1 -0.1390325 1.1574737 0.7294209
1 0.5776342 0.5593030 1.2982681
7 0.3136535 1.0303266 0.6506628
7 0.1249481 0.6864501 1.3770262
1 0.2626744 1.1075242 0.7727276
1 0.1759272 0.6092525 1.2549614
1 0.3920275 1.1260921 0.5608142
1 0.0465741 0.5906845 1.4668748
1 0.4096202 0.9216830 0.6997656
1 0.0289814 0.7950937 1.3279234
7 -0.0286289 0.7545389 0.7701596
7 0.4672305 0.9622377 1.2575294
1 0.0854146 0.6794420 0.8399780
1 0.3531870 1.0373346 1.1877110
1 -0.1402288 0.6542618 0.7442138
1 0.5788304 1.0625149 1.2834752
1 -0.0878066 0.8550019 0.8690450
1 0.5264082 0.8617747 1.1586440
7 -0.2117712 0.7997444 0.3621950
7 0.6503728 0.9170322 1.6654940
1 0.7106184 0.6974585 0.4445208
1 -0.2720168 1.0193182 1.5831682
1 -0.1842932 0.7378871 0.2248085
1 0.6228948 0.9788896 1.8028805
1 0.6936552 0.9180906 0.3406360
1 -0.2550536 0.7986860 1.6870530
7 0.1370812 1.0539356 0.2255246
7 0.3015205 0.6628410 1.8021644
1 0.1123600 0.9616985 0.1063255
1 0.3262416 0.7550782 1.9213635
1 0.2825955 1.0986219 0.2185305
1 0.1560061 0.6181548 1.8091585
1 0.0484644 1.1777689 0.2048486
1 0.3901372 0.5390077 1.8228404
16 -0.0582298 1.1917929 1.1197693
16 0.4968315 0.5249837 0.9079197
8 -0.0896297 1.0771599 1.3066264
8 0.5282313 0.6396168 0.7210626
8 0.1500986 1.1827701 1.0475264
8 0.2885030 0.5340066 0.9801626
8 -0.2049019 1.1284523 0.9645704
8 0.6435035 0.5883244 1.0631186
6 -0.1134546 1.4456773 1.1744302
6 0.5520562 0.2710993 0.8532588
6 -0.3108159 1.5128309 1.1607351
6 0.7494175 0.2039458 0.8669539
1 -0.4275204 1.4128227 1.1077420
1 0.8661220 0.3039539 0.9199470
6 -0.3554311 1.7084549 1.2147018
6 0.7940327 0.0083218 0.8129872
1 -0.5088819 1.7615600 1.2046448
1 0.9474835 -0.0447834 0.8230442
6 0.2543270 -0.0642791 1.2815502
6 0.1842746 1.7810558 0.7461388
6 -0.0097478 1.7684535 1.2930600
6 0.4483495 -0.0516768 0.7346290
1 0.5681355 -0.0350735 1.3444059
1 -0.1295339 1.7518502 0.6832831
6 0.0377462 1.5727011 1.2407144
6 0.4008554 0.1440756 0.7869746
1 0.1899203 1.5175406 1.2531296
1 0.2486813 0.1992361 0.7745594
6 0.2034179 0.1469643 1.3367032
6 0.2351837 1.5698124 0.6909857
1 0.3272200 0.2210202 1.4138290
1 0.1113816 1.4957565 0.6138600
1 0.0712569 0.1509926 1.4336716
1 0.3673447 1.5657840 0.5940174
1 0.1703907 0.2344691 1.2016706
1 0.2682109 1.4823076 0.8260184
16 0.6314714 1.3282684 0.1664968
16 -0.1928698 0.3885083 1.8611922
8 0.4364016 1.0310242 2.0279170
8 0.0022000 0.6857525 -0.0002280
8 -0.1549009 1.3694288 0.1398417
8 0.5935025 0.3473478 1.8878473
8 0.5923362 1.2192262 0.3598738
8 -0.1537346 0.4975505 1.6678152
6 0.5080673 1.5616210 0.1880750
6 -0.0694657 0.1551557 1.8396140
6 -0.3877151 1.7223500 0.2710466
6 0.8263167 -0.0055734 1.7566424
1 -0.2307430 1.7054049 0.3094864
1 0.6693446 0.0113718 1.7182026
6 0.9743725 -0.0011474 0.3018789
6 -0.5357709 1.7179241 1.7258101
1 0.0549482 0.1249817 0.3649361
1 0.3836534 1.5917950 1.6627529
6 0.7719106 0.0213021 0.2525958
6 -0.3333089 1.6954746 1.7750932
6 0.2111427 1.7622115 0.1674427
6 0.2274589 -0.0454349 1.8602462
1 0.0545457 1.7769306 0.1263940
1 0.3840559 -0.0601539 1.9012950
6 0.3077614 1.5808614 0.1337296
6 0.1308402 0.1359153 1.8939594
1 0.2279144 1.4576675 0.0643829
1 0.2106872 0.2591092 1.9633061
6 0.6678748 0.2166817 0.2884166
6 -0.2292732 1.5000950 1.7392724
1 0.6862705 0.3169819 0.1597223
1 -0.2476689 1.3997947 1.8679667
1 0.7308977 0.2918182 0.4195942
1 -0.2922961 1.4249585 1.6080948
1 0.5071709 0.1970921 0.3118072
1 -0.0685693 1.5196845 1.7158818
0 0 0
.false.

pw2bgw.x input file:
&input_pw2bgw
prefix = 'h2o_tos_01'
outdir = './out'
real_or_complex = 1
wfng_flag = .true.
wfng_file = 'wfn.cplx'
wfng_kgrid = .true.
wfng_nk1 = 2
wfng_nk2 = 2
wfng_nk3 = 2
wfng_dk1 = 0.0
wfng_dk2 = 0.0
wfng_dk3 = 0.0
/

Thank you very much for your help!

Apoorv