! Pwscf input file created with ciftopw.py ! Compound: Ge(Te2As)2 &control calculation = 'bands' prefix = 'GexTe2Asx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 25.8228462257232643 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.9553606134395171 celldm(5) = 0.9553606134395171 celldm(6) = 0.9553606134395173 nat = 7 ntyp = 3 ecutwfc = 32.00000000 ecutrho = 152.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 278 0.00000000 0.00000000 0.00000000 1.0 0.01111111 0.00000000 -0.00000000 1.0 0.02222222 0.00000000 -0.00000000 1.0 0.03333333 0.00000000 0.00000000 1.0 0.04444444 0.00000000 -0.00000000 1.0 0.05555556 0.00000000 -0.00000000 1.0 0.06666667 0.00000000 0.00000000 1.0 0.07777778 0.00000000 0.00000000 1.0 0.08888889 0.00000000 -0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.11111111 0.00000000 -0.00000000 1.0 0.12222222 0.00000000 0.00000000 1.0 0.13333333 0.00000000 0.00000000 1.0 0.14444444 0.00000000 0.00000000 1.0 0.15555556 0.00000000 0.00000000 1.0 0.16666667 0.00000000 -0.00000000 1.0 0.17777778 0.00000000 -0.00000000 1.0 0.18888889 0.00000000 0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.21111111 0.00000000 0.00000000 1.0 0.22222222 0.00000000 -0.00000000 1.0 0.23333333 0.00000000 -0.00000000 1.0 0.24444444 0.00000000 0.00000000 1.0 0.25555556 0.00000000 0.00000000 1.0 0.26666667 0.00000000 0.00000000 1.0 0.27777778 0.00000000 0.00000000 1.0 0.28888889 0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.31111111 0.00000000 0.00000000 1.0 0.32222222 0.00000000 -0.00000000 1.0 0.33333333 0.00000000 -0.00000000 1.0 0.34444444 0.00000000 -0.00000000 1.0 0.35555556 0.00000000 -0.00000000 1.0 0.36666667 0.00000000 0.00000000 1.0 0.37777778 0.00000000 0.00000000 1.0 0.38888889 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.41111111 0.00000000 -0.00000000 1.0 0.42222222 0.00000000 0.00000000 1.0 0.43333333 0.00000000 0.00000000 1.0 0.44444444 0.00000000 -0.00000000 1.0 0.45555556 0.00000000 0.00000000 1.0 0.46666667 0.00000000 -0.00000000 1.0 0.47777778 0.00000000 -0.00000000 1.0 0.48888889 0.00000000 0.00000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.50000000 0.00636218 -0.00636218 1.0 0.50000000 0.01272435 -0.01272435 1.0 0.50000000 0.01908653 -0.01908653 1.0 0.50000000 0.02544870 -0.02544870 1.0 0.50000000 0.03181088 -0.03181088 1.0 0.50000000 0.03817305 -0.03817305 1.0 0.50000000 0.04453523 -0.04453523 1.0 0.50000000 0.05089740 -0.05089740 1.0 0.50000000 0.05725958 -0.05725958 1.0 0.50000000 0.06362175 -0.06362175 1.0 0.50000000 0.06998393 -0.06998393 1.0 0.50000000 0.07634610 -0.07634610 1.0 0.50000000 0.08270828 -0.08270828 1.0 0.50000000 0.08907045 -0.08907045 1.0 0.50000000 0.09543263 -0.09543263 1.0 0.50000000 0.10179480 -0.10179480 1.0 0.50000000 0.10815698 -0.10815698 1.0 0.50000000 0.11451915 -0.11451915 1.0 0.50000000 0.12088133 -0.12088133 1.0 0.50000000 0.12724350 -0.12724350 1.0 0.50000000 0.13360568 -0.13360568 1.0 0.50000000 0.13996786 -0.13996786 1.0 0.50000000 0.14633003 -0.14633003 1.0 0.50000000 0.15269221 -0.15269221 1.0 0.50000000 0.15905438 -0.15905438 1.0 0.50000000 0.16541656 -0.16541656 1.0 0.50000000 0.17177873 -0.17177873 1.0 0.82822127 0.50000000 0.17177873 1.0 0.82178556 0.50000000 0.17821444 1.0 0.81534985 0.50000000 0.18465015 1.0 0.80891414 0.50000000 0.19108586 1.0 0.80247842 0.50000000 0.19752158 1.0 0.79604271 0.50000000 0.20395729 1.0 0.78960700 0.50000000 0.21039300 1.0 0.78317129 0.50000000 0.21682871 1.0 0.77673558 0.50000000 0.22326442 1.0 0.77029987 0.50000000 0.22970013 1.0 0.76386416 0.50000000 0.23613584 1.0 0.75742845 0.50000000 0.24257155 1.0 0.75099273 0.50000000 0.24900727 1.0 0.74455702 0.50000000 0.25544298 1.0 0.73812131 0.50000000 0.26187869 1.0 0.73168560 0.50000000 0.26831440 1.0 0.72524989 0.50000000 0.27475011 1.0 0.71881418 0.50000000 0.28118582 1.0 0.71237847 0.50000000 0.28762153 1.0 0.70594276 0.50000000 0.29405724 1.0 0.69950705 0.50000000 0.30049295 1.0 0.69307133 0.50000000 0.30692867 1.0 0.68663562 0.50000000 0.31336438 1.0 0.68019991 0.50000000 0.31980009 1.0 0.67376420 0.50000000 0.32623580 1.0 0.66732849 0.50000000 0.33267151 1.0 0.66089278 0.50000000 0.33910722 1.0 0.65445707 0.50000000 0.34554293 1.0 0.64802136 0.50000000 0.35197864 1.0 0.64158565 0.50000000 0.35841435 1.0 0.63514993 0.50000000 0.36485007 1.0 0.62871422 0.50000000 0.37128578 1.0 0.62227851 0.50000000 0.37772149 1.0 0.61584280 0.50000000 0.38415720 1.0 0.60940709 0.50000000 0.39059291 1.0 0.60297138 0.50000000 0.39702862 1.0 0.59653567 0.50000000 0.40346433 1.0 0.59009996 0.50000000 0.40990004 1.0 0.58366424 0.50000000 0.41633576 1.0 0.57722853 0.50000000 0.42277147 1.0 0.57079282 0.50000000 0.42920718 1.0 0.56435711 0.50000000 0.43564289 1.0 0.55792140 0.50000000 0.44207860 1.0 0.55148569 0.50000000 0.44851431 1.0 0.54504998 0.50000000 0.45495002 1.0 0.53861427 0.50000000 0.46138573 1.0 0.53217856 0.50000000 0.46782144 1.0 0.52574284 0.50000000 0.47425716 1.0 0.51930713 0.50000000 0.48069287 1.0 0.51287142 0.50000000 0.48712858 1.0 0.50643571 0.50000000 0.49356429 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.45833333 0.45833333 0.45833333 1.0 0.41666667 0.41666667 0.41666667 1.0 0.37500000 0.37500000 0.37500000 1.0 0.33333333 0.33333333 0.33333333 1.0 0.29166667 0.29166667 0.29166667 1.0 0.25000000 0.25000000 0.25000000 1.0 0.20833333 0.20833333 0.20833333 1.0 0.16666667 0.16666667 0.16666667 1.0 0.12500000 0.12500000 0.12500000 1.0 0.08333333 0.08333333 0.08333333 1.0 0.04166667 0.04166667 0.04166667 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00645941 0.00000000 -0.00645941 1.0 0.01291882 0.00000000 -0.01291882 1.0 0.01937823 0.00000000 -0.01937823 1.0 0.02583764 0.00000000 -0.02583764 1.0 0.03229705 0.00000000 -0.03229705 1.0 0.03875647 0.00000000 -0.03875647 1.0 0.04521588 0.00000000 -0.04521588 1.0 0.05167529 0.00000000 -0.05167529 1.0 0.05813470 0.00000000 -0.05813470 1.0 0.06459411 0.00000000 -0.06459411 1.0 0.07105352 0.00000000 -0.07105352 1.0 0.07751293 0.00000000 -0.07751293 1.0 0.08397234 0.00000000 -0.08397234 1.0 0.09043175 0.00000000 -0.09043175 1.0 0.09689116 0.00000000 -0.09689116 1.0 0.10335057 0.00000000 -0.10335057 1.0 0.10980998 0.00000000 -0.10980998 1.0 0.11626940 0.00000000 -0.11626940 1.0 0.12272881 0.00000000 -0.12272881 1.0 0.12918822 0.00000000 -0.12918822 1.0 0.13564763 0.00000000 -0.13564763 1.0 0.14210704 0.00000000 -0.14210704 1.0 0.14856645 0.00000000 -0.14856645 1.0 0.15502586 0.00000000 -0.15502586 1.0 0.16148527 0.00000000 -0.16148527 1.0 0.16794468 0.00000000 -0.16794468 1.0 0.17440409 0.00000000 -0.17440409 1.0 0.18086350 0.00000000 -0.18086350 1.0 0.18732292 0.00000000 -0.18732292 1.0 0.19378233 0.00000000 -0.19378233 1.0 0.20024174 0.00000000 -0.20024174 1.0 0.20670115 0.00000000 -0.20670115 1.0 0.21316056 0.00000000 -0.21316056 1.0 0.21961997 0.00000000 -0.21961997 1.0 0.22607938 0.00000000 -0.22607938 1.0 0.23253879 0.00000000 -0.23253879 1.0 0.23899820 0.00000000 -0.23899820 1.0 0.24545761 0.00000000 -0.24545761 1.0 0.25191702 0.00000000 -0.25191702 1.0 0.25837644 0.00000000 -0.25837644 1.0 0.26483585 0.00000000 -0.26483585 1.0 0.27129526 0.00000000 -0.27129526 1.0 0.27775467 0.00000000 -0.27775467 1.0 0.28421408 0.00000000 -0.28421408 1.0 0.29067349 0.00000000 -0.29067349 1.0 0.29713290 0.00000000 -0.29713290 1.0 0.30359231 0.00000000 -0.30359231 1.0 0.31005172 0.00000000 -0.31005172 1.0 0.31651113 0.00000000 -0.31651113 1.0 0.32297054 0.00000000 -0.32297054 1.0 0.32942995 0.00000000 -0.32942995 1.0 0.33588937 0.00000000 -0.33588937 1.0 0.66411063 0.33588937 -0.00000000 1.0 0.65779869 0.34220131 -0.00000000 1.0 0.65148674 0.34851326 -0.00000000 1.0 0.64517479 0.35482521 -0.00000000 1.0 0.63886284 0.36113716 -0.00000000 1.0 0.63255090 0.36744910 -0.00000000 1.0 0.62623895 0.37376105 -0.00000000 1.0 0.61992700 0.38007300 -0.00000000 1.0 0.61361505 0.38638495 -0.00000000 1.0 0.60730311 0.39269689 -0.00000000 1.0 0.60099116 0.39900884 -0.00000000 1.0 0.59467921 0.40532079 -0.00000000 1.0 0.58836726 0.41163274 -0.00000000 1.0 0.58205532 0.41794468 -0.00000000 1.0 0.57574337 0.42425663 -0.00000000 1.0 0.56943142 0.43056858 -0.00000000 1.0 0.56311947 0.43688053 -0.00000000 1.0 0.55680753 0.44319247 -0.00000000 1.0 0.55049558 0.44950442 -0.00000000 1.0 0.54418363 0.45581637 -0.00000000 1.0 0.53787168 0.46212832 -0.00000000 1.0 0.53155974 0.46844026 -0.00000000 1.0 0.52524779 0.47475221 -0.00000000 1.0 0.51893584 0.48106416 -0.00000000 1.0 0.51262389 0.48737611 -0.00000000 1.0 0.50631195 0.49368805 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.54102766 0.54102766 0.04294468 1.0 0.58205532 0.58205532 0.08588937 1.0 0.62308298 0.62308298 0.12883405 1.0 0.66411063 0.66411063 0.17177873 1.0 0.66411063 0.66411063 0.17177873 1.0 0.66038085 0.66038085 0.17923831 1.0 0.65665106 0.65665106 0.18669788 1.0 0.65292127 0.65292127 0.19415745 1.0 0.64919149 0.64919149 0.20161703 1.0 0.64546170 0.64546170 0.20907660 1.0 0.64173191 0.64173191 0.21653618 1.0 0.63800212 0.63800212 0.22399575 1.0 0.63427234 0.63427234 0.23145533 1.0 0.63054255 0.63054255 0.23891490 1.0 0.62681276 0.62681276 0.24637447 1.0 0.62308298 0.62308298 0.25383405 1.0 0.61935319 0.61935319 0.26129362 1.0 0.61562340 0.61562340 0.26875320 1.0 0.61189361 0.61189361 0.27621277 1.0 0.60816383 0.60816383 0.28367235 1.0 0.60443404 0.60443404 0.29113192 1.0 0.60070425 0.60070425 0.29859149 1.0 0.59697447 0.59697447 0.30605107 1.0 0.59324468 0.59324468 0.31351064 1.0 0.58951489 0.58951489 0.32097022 1.0 0.58578510 0.58578510 0.32842979 1.0 0.58205532 0.58205532 0.33588937 1.0 0.57832553 0.57832553 0.34334894 1.0 0.57459574 0.57459574 0.35080851 1.0 0.57086596 0.57086596 0.35826809 1.0 0.56713617 0.56713617 0.36572766 1.0 0.56340638 0.56340638 0.37318724 1.0 0.55967659 0.55967659 0.38064681 1.0 0.55594681 0.55594681 0.38810639 1.0 0.55221702 0.55221702 0.39556596 1.0 0.54848723 0.54848723 0.40302553 1.0 0.54475745 0.54475745 0.41048511 1.0 0.54102766 0.54102766 0.41794468 1.0 0.53729787 0.53729787 0.42540426 1.0 0.53356808 0.53356808 0.43286383 1.0 0.52983830 0.52983830 0.44032341 1.0 0.52610851 0.52610851 0.44778298 1.0 0.52237872 0.52237872 0.45524255 1.0 0.51864894 0.51864894 0.46270213 1.0 0.51491915 0.51491915 0.47016170 1.0 0.51118936 0.51118936 0.47762128 1.0 0.50745957 0.50745957 0.48508085 1.0 0.50372979 0.50372979 0.49254043 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.54102766 0.04198617 0.04198617 1.0 0.58205532 0.08397234 0.08397234 1.0 0.62308298 0.12595851 0.12595851 1.0 0.66411063 0.16794468 0.16794468 1.0 0.70513829 0.20993085 0.20993085 1.0 0.74616595 0.25191702 0.25191702 1.0 0.78719361 0.29390320 0.29390320 1.0 0.82822127 0.33588937 0.33588937 1.0