&control
	calculation = 'vc-relax',
	prefix = 'Ta3N5-vcrelax',
	tprnfor = .true.,
	pseudo_dir = '.',
	outdir = '.',
	disk_io = 'default'
        wf_collect = .true.
        restart_mode = 'restart'
/
&system
	ibrav = 0,
	celldm(1) = 7.34385000,
	nat = 96,
	ntyp = 3,
	ecutwfc = 180,
	occupations = 'smearing',
	degauss = 0.015
        nspin = 2
        tot_magnetization = 1
        lda_plus_u = .true.
        Hubbard_U(1)=7.0
        Hubbard_U(2)=14.0
        nosym = .true.
/
&electrons
	diagonalization = 'david',
	conv_thr = 1.0d-8
        electron_maxstep = 1000
/
&IONS
/
&CELL
/

ATOMIC_SPECIES
 Ta 180.948 Ta.pbe-hgh.UPF
 W  183.84  W.pbe-hgh.UPF
 N  14.0067 N.pbe-hgh.UPF

K_POINTS {automatic}
 3 3 3 0 0 0


CELL_PARAMETERS (alat=  7.34385000)
   3.098338443  -0.000001062   0.000000008
  -0.000000937   2.729248122   0.000001052
   0.000000007   0.000001667   2.745638425

ATOMIC_POSITIONS (angstrom)
Ta      -0.010266279   1.442877300   0.657957442
Ta       4.023837434   1.442878492   0.657971383
Ta      -4.013564313   1.438664319   0.639383531
Ta      -0.010275733   1.442870397   4.676993192
Ta       4.023846960   1.442871517   4.676979448
Ta      -4.013564324   1.438689869   4.695561109
Ta      -0.004241633   9.199902850   5.994037151
Ta       4.017836938   9.199907308   5.994033342
Ta      -4.013592135   9.195301740   5.990323899
Ta      -0.004291748   9.199905987  10.010885363
Ta       4.017887238   9.199910483  10.010889170
Ta      -4.013592173   9.195293492  10.014560963
Ta      -0.001862916   8.587554120   2.667406226
Ta       4.015438922   8.587532835   2.667406456
Ta      -4.013579079   8.586747759   2.667416600
Ta      -0.002829339   2.047816986   8.002546250
Ta       4.016391777   2.047819181   8.002546239
Ta      -4.013563963   2.057018342   8.002524290
Ta       2.006775330   3.903066923  -0.684067292
Ta       6.021746330   3.890193598  -0.654708233
Ta      -2.008142439   3.890193429  -0.654706347
Ta       2.006775529   3.903095298   6.019014884
Ta       6.021745648   3.890189960   5.989656412
Ta      -2.008141720   3.890189522   5.989654187
Ta       2.006785900   6.774747723   0.627017631
Ta       6.020322958   6.753183271   0.648079835
Ta      -2.006733601   6.753138297   0.648069171
Ta       2.006786036   6.774593991   4.707865947
Ta       6.020294077   6.753173779   4.686716766
Ta      -2.006704649   6.753128454   4.686727179
W        2.006761488   3.361952951   2.667534418
Ta       6.058728466   3.291047093   2.667462282
Ta      -2.045147383   3.291018913   2.667462142
Ta       2.006800367   7.366940942   8.002460807
Ta       6.019614980   7.355325201   8.002433451
Ta      -2.006028608   7.355312707   8.002433609
N        2.006731840   7.850957851   2.667282099
N        6.023220209   7.840376260   2.667383710
N       -2.009628733   7.840276730   2.667379284
N       -0.151125847   2.409684641   2.667457090
N        4.164698081   2.409830383   2.667459088
N       -4.013563861   2.501514272   2.667444759
N        2.006717347   2.764665059   8.002560450
N        6.020082382   2.790058184   8.002570414
N       -2.006476030   2.790192348   8.002570357
N       -0.005553363   8.098143011   8.002494408
N        4.019148342   8.098217963   8.002494066
N       -4.013591940   8.095134749   8.002485552
N       -0.008682628  10.122661199   1.248317436
N        4.022390105  10.122636703   1.248322533
N       -4.013624578  10.123475268   1.250046158
N       -0.008677348  10.122664970   4.086525192
N        4.022383426  10.122640745   4.086519276
N       -4.013623891  10.123509418   4.084794685
N       -0.018191489   0.510096551   6.596763351
N        4.031711826   0.510139618   6.596720266
N       -4.013560478   0.511647876   6.593080254
N       -0.018185928   0.510124638   9.408275430
N        4.031705531   0.510167706   9.408318687
N       -4.013559726   0.511652129   9.411922375
N        2.006820761   4.871628690   1.131346979
N        6.025333793   4.826078336   1.250562584
N       -2.011835548   4.826030828   1.250632434
N        2.006821993   4.871639848   4.203810870
N        6.025337179   4.826036222   4.084361567
N       -2.011837599   4.825988706   4.084289529
N        2.006807757   5.837779230  -1.289611965
N        6.021044168   5.823596158  -1.252119977
N       -2.007423280   5.823490016  -1.252212587
N        2.006811662   5.837945641   6.624425825
N        6.021059322   5.823619551   6.586981894
N       -2.007437673   5.823512482   6.587073139
N       -0.007435469   7.382636188   0.792862412
N        4.020966825   7.382646229   0.792889421
N       -4.013558862   7.378368167   0.793266536
N       -0.007452483   7.382592498   4.541838235
N        4.020982699   7.382602296   4.541812203
N       -4.013558041   7.378361764   4.541518649
N        2.006817693   8.592981374   9.875045237
N        6.023718608   8.572817019   9.875649054
N       -2.010152984   8.572802587   9.875614939
N        2.006817219   8.592947381   6.129852542
N        6.023715331   8.572809427   6.129263110
N       -2.010149640   8.572795000   6.129297966
N        2.006764903   2.022590969   0.730044676
N        6.042214479   2.087781095   0.761286138
N       -2.028593100   2.087771327   0.761293800
N        2.006764495   2.022596166   4.605113666
N        6.042233501   2.087799222   4.573636113
N       -2.028611937   2.087789516   4.573628123
N       -0.002574088   3.267304725  -0.796609516
N        4.016098773   3.267302889  -0.796636284
N       -4.013552037   3.274105162  -0.811325519
N       -0.002623856   3.267247995   6.131617336
N        4.016148309   3.267246270   6.131644245
N       -4.013551886   3.274074450   6.146301337

