! Pwscf input file created with ciftopw.py ! Compound: Ba(MnP)2 &control calculation = 'bands' prefix = 'BaxMnPx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.4683403821064385 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8395805557156316 celldm(5) = -0.8395805557156316 celldm(6) = 0.6791611114312633 nat = 5 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 342 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00892857 1.0 0.00000000 0.00000000 0.01785714 1.0 0.00000000 -0.00000000 0.02678571 1.0 0.00000000 0.00000000 0.03571429 1.0 0.00000000 -0.00000000 0.04464286 1.0 0.00000000 -0.00000000 0.05357143 1.0 0.00000000 0.00000000 0.06250000 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.08035714 1.0 0.00000000 -0.00000000 0.08928571 1.0 0.00000000 0.00000000 0.09821429 1.0 0.00000000 -0.00000000 0.10714286 1.0 0.00000000 -0.00000000 0.11607143 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 -0.00000000 0.13392857 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.15178571 1.0 0.00000000 0.00000000 0.16071429 1.0 0.00000000 0.00000000 0.16964286 1.0 0.00000000 -0.00000000 0.17857143 1.0 0.00000000 0.00000000 0.18750000 1.0 0.00000000 0.00000000 0.19642857 1.0 0.00000000 -0.00000000 0.20535714 1.0 0.00000000 -0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.22321429 1.0 0.00000000 -0.00000000 0.23214286 1.0 0.00000000 -0.00000000 0.24107143 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.25892857 1.0 0.00000000 -0.00000000 0.26785714 1.0 0.00000000 0.00000000 0.27678571 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.29464286 1.0 0.00000000 0.00000000 0.30357143 1.0 0.00000000 -0.00000000 0.31250000 1.0 0.00000000 0.00000000 0.32142857 1.0 0.00000000 0.00000000 0.33035714 1.0 0.00000000 0.00000000 0.33928571 1.0 0.00000000 -0.00000000 0.34821429 1.0 0.00000000 -0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.36607143 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 -0.00000000 0.38392857 1.0 0.00000000 0.00000000 0.39285714 1.0 0.00000000 0.00000000 0.40178571 1.0 0.00000000 -0.00000000 0.41071429 1.0 0.00000000 -0.00000000 0.41964286 1.0 0.00000000 -0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.43750000 1.0 0.00000000 0.00000000 0.44642857 1.0 0.00000000 0.00000000 0.45535714 1.0 0.00000000 -0.00000000 0.46428571 1.0 0.00000000 0.00000000 0.47321429 1.0 0.00000000 -0.00000000 0.48214286 1.0 0.00000000 -0.00000000 0.49107143 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00796129 0.00796129 0.50000000 1.0 -0.01592258 0.01592258 0.50000000 1.0 -0.02388387 0.02388387 0.50000000 1.0 -0.03184516 0.03184516 0.50000000 1.0 -0.03980645 0.03980645 0.50000000 1.0 -0.04776773 0.04776773 0.50000000 1.0 -0.04776773 0.04776773 0.50000000 1.0 -0.05404874 0.05404874 0.49371900 1.0 -0.06032974 0.06032974 0.48743799 1.0 -0.06661075 0.06661075 0.48115699 1.0 -0.07289175 0.07289175 0.47487599 1.0 -0.07917275 0.07917275 0.46859498 1.0 -0.08545376 0.08545376 0.46231398 1.0 -0.09173476 0.09173476 0.45603297 1.0 -0.09801576 0.09801576 0.44975197 1.0 -0.10429677 0.10429677 0.44347097 1.0 -0.11057777 0.11057777 0.43718996 1.0 -0.11685878 0.11685878 0.43090896 1.0 -0.12313978 0.12313978 0.42462796 1.0 -0.12942078 0.12942078 0.41834695 1.0 -0.13570179 0.13570179 0.41206595 1.0 -0.14198279 0.14198279 0.40578494 1.0 -0.14826379 0.14826379 0.39950394 1.0 -0.15454480 0.15454480 0.39322294 1.0 -0.16082580 0.16082580 0.38694193 1.0 -0.16710680 0.16710680 0.38066093 1.0 -0.17338781 0.17338781 0.37437993 1.0 -0.17966881 0.17966881 0.36809892 1.0 -0.18594982 0.18594982 0.36181792 1.0 -0.19223082 0.19223082 0.35553692 1.0 -0.19851182 0.19851182 0.34925591 1.0 -0.20479283 0.20479283 0.34297491 1.0 -0.21107383 0.21107383 0.33669390 1.0 -0.21735483 0.21735483 0.33041290 1.0 -0.22363584 0.22363584 0.32413190 1.0 -0.22991684 0.22991684 0.31785089 1.0 -0.23619785 0.23619785 0.31156989 1.0 -0.24247885 0.24247885 0.30528889 1.0 -0.24875985 0.24875985 0.29900788 1.0 -0.25504086 0.25504086 0.29272688 1.0 -0.26132186 0.26132186 0.28644587 1.0 -0.26760286 0.26760286 0.28016487 1.0 -0.27388387 0.27388387 0.27388387 1.0 -0.27388387 0.27388387 0.27388387 1.0 -0.26751447 0.26751447 0.26751447 1.0 -0.26114508 0.26114508 0.26114508 1.0 -0.25477569 0.25477569 0.25477569 1.0 -0.24840630 0.24840630 0.24840630 1.0 -0.24203691 0.24203691 0.24203691 1.0 -0.23566751 0.23566751 0.23566751 1.0 -0.22929812 0.22929812 0.22929812 1.0 -0.22292873 0.22292873 0.22292873 1.0 -0.21655934 0.21655934 0.21655934 1.0 -0.21018994 0.21018994 0.21018994 1.0 -0.20382055 0.20382055 0.20382055 1.0 -0.19745116 0.19745116 0.19745116 1.0 -0.19108177 0.19108177 0.19108177 1.0 -0.18471238 0.18471238 0.18471238 1.0 -0.17834298 0.17834298 0.17834298 1.0 -0.17197359 0.17197359 0.17197359 1.0 -0.16560420 0.16560420 0.16560420 1.0 -0.15923481 0.15923481 0.15923481 1.0 -0.15286541 0.15286541 0.15286541 1.0 -0.14649602 0.14649602 0.14649602 1.0 -0.14012663 0.14012663 0.14012663 1.0 -0.13375724 0.13375724 0.13375724 1.0 -0.12738785 0.12738785 0.12738785 1.0 -0.12101845 0.12101845 0.12101845 1.0 -0.11464906 0.11464906 0.11464906 1.0 -0.10827967 0.10827967 0.10827967 1.0 -0.10191028 0.10191028 0.10191028 1.0 -0.09554088 0.09554088 0.09554088 1.0 -0.08917149 0.08917149 0.08917149 1.0 -0.08280210 0.08280210 0.08280210 1.0 -0.07643271 0.07643271 0.07643271 1.0 -0.07006331 0.07006331 0.07006331 1.0 -0.06369392 0.06369392 0.06369392 1.0 -0.05732453 0.05732453 0.05732453 1.0 -0.05095514 0.05095514 0.05095514 1.0 -0.04458575 0.04458575 0.04458575 1.0 -0.03821635 0.03821635 0.03821635 1.0 -0.03184696 0.03184696 0.03184696 1.0 -0.02547757 0.02547757 0.02547757 1.0 -0.01910818 0.01910818 0.01910818 1.0 -0.01273878 0.01273878 0.01273878 1.0 -0.00636939 0.00636939 0.00636939 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02000000 0.02000000 -0.02000000 1.0 0.04000000 0.04000000 -0.04000000 1.0 0.06000000 0.06000000 -0.06000000 1.0 0.08000000 0.08000000 -0.08000000 1.0 0.10000000 0.10000000 -0.10000000 1.0 0.12000000 0.12000000 -0.12000000 1.0 0.14000000 0.14000000 -0.14000000 1.0 0.16000000 0.16000000 -0.16000000 1.0 0.18000000 0.18000000 -0.18000000 1.0 0.20000000 0.20000000 -0.20000000 1.0 0.22000000 0.22000000 -0.22000000 1.0 0.24000000 0.24000000 -0.24000000 1.0 0.26000000 0.26000000 -0.26000000 1.0 0.28000000 0.28000000 -0.28000000 1.0 0.30000000 0.30000000 -0.30000000 1.0 0.32000000 0.32000000 -0.32000000 1.0 0.34000000 0.34000000 -0.34000000 1.0 0.36000000 0.36000000 -0.36000000 1.0 0.38000000 0.38000000 -0.38000000 1.0 0.40000000 0.40000000 -0.40000000 1.0 0.42000000 0.42000000 -0.42000000 1.0 0.44000000 0.44000000 -0.44000000 1.0 0.46000000 0.46000000 -0.46000000 1.0 0.48000000 0.48000000 -0.48000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49371900 0.50628100 -0.49371900 1.0 0.48743799 0.51256201 -0.48743799 1.0 0.48115699 0.51884301 -0.48115699 1.0 0.47487599 0.52512401 -0.47487599 1.0 0.46859498 0.53140502 -0.46859498 1.0 0.46231398 0.53768602 -0.46231398 1.0 0.45603297 0.54396703 -0.45603297 1.0 0.44975197 0.55024803 -0.44975197 1.0 0.44347097 0.55652903 -0.44347097 1.0 0.43718996 0.56281004 -0.43718996 1.0 0.43090896 0.56909104 -0.43090896 1.0 0.42462796 0.57537204 -0.42462796 1.0 0.41834695 0.58165305 -0.41834695 1.0 0.41206595 0.58793405 -0.41206595 1.0 0.40578494 0.59421506 -0.40578494 1.0 0.39950394 0.60049606 -0.39950394 1.0 0.39322294 0.60677706 -0.39322294 1.0 0.38694193 0.61305807 -0.38694193 1.0 0.38066093 0.61933907 -0.38066093 1.0 0.37437993 0.62562007 -0.37437993 1.0 0.36809892 0.63190108 -0.36809892 1.0 0.36181792 0.63818208 -0.36181792 1.0 0.35553692 0.64446308 -0.35553692 1.0 0.34925591 0.65074409 -0.34925591 1.0 0.34297491 0.65702509 -0.34297491 1.0 0.33669390 0.66330610 -0.33669390 1.0 0.33041290 0.66958710 -0.33041290 1.0 0.32413190 0.67586810 -0.32413190 1.0 0.31785089 0.68214911 -0.31785089 1.0 0.31156989 0.68843011 -0.31156989 1.0 0.30528889 0.69471111 -0.30528889 1.0 0.29900788 0.70099212 -0.29900788 1.0 0.29272688 0.70727312 -0.29272688 1.0 0.28644587 0.71355413 -0.28644587 1.0 0.28016487 0.71983513 -0.28016487 1.0 0.27388387 0.72611613 -0.27388387 1.0 0.27388387 0.72611613 -0.27388387 1.0 0.25281588 0.70872258 -0.25281588 1.0 0.23174789 0.69132904 -0.23174789 1.0 0.21067990 0.67393549 -0.21067990 1.0 0.18961191 0.65654194 -0.18961191 1.0 0.16854392 0.63914839 -0.16854392 1.0 0.14747593 0.62175484 -0.14747593 1.0 0.12640794 0.60436129 -0.12640794 1.0 0.10533995 0.58696774 -0.10533995 1.0 0.08427196 0.56957419 -0.08427196 1.0 0.06320397 0.55218065 -0.06320397 1.0 0.04213598 0.53478710 -0.04213598 1.0 0.02106799 0.51739355 -0.02106799 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00641026 0.49358974 0.00641026 1.0 0.01282051 0.48717949 0.01282051 1.0 0.01923077 0.48076923 0.01923077 1.0 0.02564103 0.47435897 0.02564103 1.0 0.03205128 0.46794872 0.03205128 1.0 0.03846154 0.46153846 0.03846154 1.0 0.04487179 0.45512821 0.04487179 1.0 0.05128205 0.44871795 0.05128205 1.0 0.05769231 0.44230769 0.05769231 1.0 0.06410256 0.43589744 0.06410256 1.0 0.07051282 0.42948718 0.07051282 1.0 0.07692308 0.42307692 0.07692308 1.0 0.08333333 0.41666667 0.08333333 1.0 0.08974359 0.41025641 0.08974359 1.0 0.09615385 0.40384615 0.09615385 1.0 0.10256410 0.39743590 0.10256410 1.0 0.10897436 0.39102564 0.10897436 1.0 0.11538462 0.38461538 0.11538462 1.0 0.12179487 0.37820513 0.12179487 1.0 0.12820513 0.37179487 0.12820513 1.0 0.13461538 0.36538462 0.13461538 1.0 0.14102564 0.35897436 0.14102564 1.0 0.14743590 0.35256410 0.14743590 1.0 0.15384615 0.34615385 0.15384615 1.0 0.16025641 0.33974359 0.16025641 1.0 0.16666667 0.33333333 0.16666667 1.0 0.17307692 0.32692308 0.17307692 1.0 0.17948718 0.32051282 0.17948718 1.0 0.18589744 0.31410256 0.18589744 1.0 0.19230769 0.30769231 0.19230769 1.0 0.19871795 0.30128205 0.19871795 1.0 0.20512821 0.29487179 0.20512821 1.0 0.21153846 0.28846154 0.21153846 1.0 0.21794872 0.28205128 0.21794872 1.0 0.22435897 0.27564103 0.22435897 1.0 0.23076923 0.26923077 0.23076923 1.0 0.23717949 0.26282051 0.23717949 1.0 0.24358974 0.25641026 0.24358974 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26785714 0.26785714 0.22873088 1.0 0.28571429 0.28571429 0.20746175 1.0 0.30357143 0.30357143 0.18619263 1.0 0.32142857 0.32142857 0.16492350 1.0 0.33928571 0.33928571 0.14365438 1.0 0.35714286 0.35714286 0.12238526 1.0 0.37500000 0.37500000 0.10111613 1.0 0.39285714 0.39285714 0.07984701 1.0 0.41071429 0.41071429 0.05857788 1.0 0.42857143 0.42857143 0.03730876 1.0 0.44642857 0.44642857 0.01603964 1.0 0.46428571 0.46428571 -0.00522949 1.0 0.48214286 0.48214286 -0.02649861 1.0 0.50000000 0.50000000 -0.04776773 1.0 0.50000000 0.50000000 -0.04776773 1.0 0.50000000 0.50000000 -0.05681238 1.0 0.50000000 0.50000000 -0.06585703 1.0 0.50000000 0.50000000 -0.07490167 1.0 0.50000000 0.50000000 -0.08394632 1.0 0.50000000 0.50000000 -0.09299096 1.0 0.50000000 0.50000000 -0.10203561 1.0 0.50000000 0.50000000 -0.11108025 1.0 0.50000000 0.50000000 -0.12012490 1.0 0.50000000 0.50000000 -0.12916954 1.0 0.50000000 0.50000000 -0.13821419 1.0 0.50000000 0.50000000 -0.14725883 1.0 0.50000000 0.50000000 -0.15630348 1.0 0.50000000 0.50000000 -0.16534812 1.0 0.50000000 0.50000000 -0.17439277 1.0 0.50000000 0.50000000 -0.18343741 1.0 0.50000000 0.50000000 -0.19248206 1.0 0.50000000 0.50000000 -0.20152670 1.0 0.50000000 0.50000000 -0.21057135 1.0 0.50000000 0.50000000 -0.21961600 1.0 0.50000000 0.50000000 -0.22866064 1.0 0.50000000 0.50000000 -0.23770529 1.0 0.50000000 0.50000000 -0.24674993 1.0 0.50000000 0.50000000 -0.25579458 1.0 0.50000000 0.50000000 -0.26483922 1.0 0.50000000 0.50000000 -0.27388387 1.0 0.50000000 0.50000000 -0.28292851 1.0 0.50000000 0.50000000 -0.29197316 1.0 0.50000000 0.50000000 -0.30101780 1.0 0.50000000 0.50000000 -0.31006245 1.0 0.50000000 0.50000000 -0.31910709 1.0 0.50000000 0.50000000 -0.32815174 1.0 0.50000000 0.50000000 -0.33719638 1.0 0.50000000 0.50000000 -0.34624103 1.0 0.50000000 0.50000000 -0.35528568 1.0 0.50000000 0.50000000 -0.36433032 1.0 0.50000000 0.50000000 -0.37337497 1.0 0.50000000 0.50000000 -0.38241961 1.0 0.50000000 0.50000000 -0.39146426 1.0 0.50000000 0.50000000 -0.40050890 1.0 0.50000000 0.50000000 -0.40955355 1.0 0.50000000 0.50000000 -0.41859819 1.0 0.50000000 0.50000000 -0.42764284 1.0 0.50000000 0.50000000 -0.43668748 1.0 0.50000000 0.50000000 -0.44573213 1.0 0.50000000 0.50000000 -0.45477677 1.0 0.50000000 0.50000000 -0.46382142 1.0 0.50000000 0.50000000 -0.47286606 1.0 0.50000000 0.50000000 -0.48191071 1.0 0.50000000 0.50000000 -0.49095535 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01923077 0.01923077 0.48076923 1.0 0.03846154 0.03846154 0.46153846 1.0 0.05769231 0.05769231 0.44230769 1.0 0.07692308 0.07692308 0.42307692 1.0 0.09615385 0.09615385 0.40384615 1.0 0.11538462 0.11538462 0.38461538 1.0 0.13461538 0.13461538 0.36538462 1.0 0.15384615 0.15384615 0.34615385 1.0 0.17307692 0.17307692 0.32692308 1.0 0.19230769 0.19230769 0.30769231 1.0 0.21153846 0.21153846 0.28846154 1.0 0.23076923 0.23076923 0.26923077 1.0 0.25000000 0.25000000 0.25000000 1.0