
     Program PWSCF v.5.1.1 starts on 13Oct2018 at 19:12:48 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI & OpenMP), running on       8 processor cores
     Number of MPI processes:                 8
     Threads/MPI process:                     1
     R & G space division:  proc/nbgrp/npool/nimage =       8
     Waiting for input...
     Reading input from standard input

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
               file N_HSCV_PBE-1.0.UPF: wavefunction(s)  2P renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     scalapack distributed-memory algorithm (size of sub-group:  2*  2 procs)

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min        2491    2491    622               233607   233607   29195
     Max        2492    2492    623               233608   233608   29198
     Sum       19929   19929   4979              1868857  1868857  233569
 


     bravais-lattice index     =            0
     lattice parameter (alat)  =      21.1270  a.u.
     unit-cell volume          =   11990.4855 (a.u.)^3
     number of atoms/cell      =          176
     number of atomic types    =            3
     number of electrons       =       480.00
     number of Kohn-Sham states=          240
     kinetic-energy cutoff     =     110.0000  Ry
     charge density cutoff     =     440.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1  4  3  4 0 0)

     celldm(1)=  21.127004  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.001346   1.274947   0.000000 )  
               a(3) = (  -0.005381  -0.006358   0.997312 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000 -0.001056  0.005389 )  
               b(2) = (  0.000000  0.784346  0.005000 )  
               b(3) = (  0.000000  0.000000  1.002695 )  


     PseudoPot. # 1 for C  read from file:
     ./C_HSCV_PBE-1.0.UPF
     MD5 check sum: 2038203859b487b100b5b04a6dfc41b5
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 2797 points,  1 beta functions with: 
                l(1) =   0

     PseudoPot. # 2 for H  read from file:
     ./H_HSCV_PBE-1.0.UPF
     MD5 check sum: 31544ba92ee05a06ae1d082ec2460d19
     Pseudo is Norm-conserving, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 2537 points,  0 beta functions with: 

     PseudoPot. # 3 for N  read from file:
     ./N_HSCV_PBE-1.0.UPF
     MD5 check sum: b93cc0f89d49eb1f8f202c009810da66
     Pseudo is Norm-conserving, Zval =  5.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  832 points,  1 beta functions with: 
                l(1) =   0

     atomic species   valence    mass     pseudopotential
        C              4.00    16.00000     C ( 1.00)
        H              1.00     2.00000     H ( 1.00)
        N              5.00    14.00000     N ( 1.00)

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           C   tau(   1) = (   0.9878441   0.0051654   0.9731959  )
         2           C   tau(   2) = (   0.9809657   0.6603995   0.9441529  )
         3           C   tau(   3) = (   0.9851607   0.1107694   0.8947428  )
         4           C   tau(   4) = (   0.9770569   0.7509474   0.8516907  )
         5           C   tau(   5) = (   0.0905066   1.2428505   0.2963330  )
         6           C   tau(   6) = (   0.0842355   0.5829839   0.2855932  )
         7           C   tau(   7) = (   0.0798943   0.1222796   0.8127298  )
         8           C   tau(   8) = (   0.0724151   0.7533356   0.7751150  )
         9           C   tau(   9) = (   0.0852060   1.1934226   0.9629365  )
        10           C   tau(  10) = (   0.0746494   0.5868695   0.9470688  )
        11           C   tau(  11) = (   0.9353840   0.2552342   0.1965918  )
        12           C   tau(  12) = (   0.9322802   0.9256400   0.1999496  )
        13           C   tau(  13) = (   0.9877726   0.9837343   0.5326932  )
        14           C   tau(  14) = (   0.0093800   0.3196228   0.5609009  )
        15           C   tau(  15) = (   0.0034892   1.0754523   0.6185524  )
        16           C   tau(  16) = (   0.0063076   0.4233067   0.6271875  )
        17           C   tau(  17) = (   0.1716350   0.0623759   0.4573009  )
        18           C   tau(  18) = (   0.1709480   0.6991582   0.4315915  )
        19           C   tau(  19) = (   0.1879902   1.1704439   0.2821648  )
        20           C   tau(  20) = (   0.1762808   0.4962106   0.2942355  )
        21           C   tau(  21) = (   0.1628738   0.0289854   0.8085947  )
        22           C   tau(  22) = (   0.1602047   0.6659792   0.7811876  )
        23           C   tau(  23) = (   0.2432705   0.2064905   0.1087683  )
        24           C   tau(  24) = (   0.2543475   0.8147099   0.1326191  )
        25           C   tau(  25) = (   0.2456507   0.3041558   0.0308283  )
        26           C   tau(  26) = (   0.2416667   0.8953885   0.0349452  )
        27           C   tau(  27) = (   0.2803387   1.2717952   0.4452034  )
        28           C   tau(  28) = (   0.2612921   0.6119779   0.4510469  )
        29           C   tau(  29) = (   0.2858119   1.1778411   0.3600051  )
        30           C   tau(  30) = (   0.2608475   0.5090819   0.3850804  )
        31           C   tau(  31) = (   0.2994319   0.9698970   0.6886038  )
        32           C   tau(  32) = (   0.3279956   0.3673556   0.6959241  )
        33           C   tau(  33) = (   0.3350761   0.1911997   0.1904146  )
        34           C   tau(  34) = (   0.3552301   0.8219721   0.2107216  )
        35           C   tau(  35) = (   0.3260939   0.9839758   0.0265931  )
        36           C   tau(  36) = (   0.3426817   0.3853701   0.0426015  )
        37           C   tau(  37) = (   0.4089263   0.2639686   0.5364472  )
        38           C   tau(  38) = (   0.4295812   0.9171838   0.5426897  )
        39           C   tau(  39) = (   0.3634618   1.0746919   0.7101782  )
        40           C   tau(  40) = (   0.4286214   0.4421441   0.7109609  )
        41           C   tau(  41) = (   0.4265141   0.2782782   0.1943297  )
        42           C   tau(  42) = (   0.4305373   0.9214021   0.2001410  )
        43           C   tau(  43) = (   0.4871254   0.1270148   0.8842428  )
        44           C   tau(  44) = (   0.4866924   0.7600620   0.8724108  )
        45           C   tau(  45) = (   0.4849724   0.0371255   0.9697165  )
        46           C   tau(  46) = (   0.4842023   0.6728065   0.9579275  )
        47           C   tau(  47) = (   0.5011398   1.0218115   0.5628562  )
        48           C   tau(  48) = (   0.5107463   0.3346989   0.5424804  )
        49           C   tau(  49) = (   0.4686118   1.1001662   0.6477082  )
        50           C   tau(  50) = (   0.5224038   0.4200554   0.6334121  )
        51           C   tau(  51) = (   0.5725776   1.2353191   0.2871245  )
        52           C   tau(  52) = (   0.5644586   0.5655294   0.3138027  )
        53           C   tau(  53) = (   0.5821725   0.1257385   0.7995366  )
        54           C   tau(  54) = (   0.5859927   0.7529019   0.7976849  )
        55           C   tau(  55) = (   0.5703164   1.2211240   0.9604498  )
        56           C   tau(  56) = (   0.5688146   0.5838821   0.9695734  )
        57           C   tau(  57) = (   0.6580021   0.0562596   0.4456255  )
        58           C   tau(  58) = (   0.6644297   0.6782064   0.4569655  )
        59           C   tau(  59) = (   0.6595737   1.1496924   0.2915468  )
        60           C   tau(  60) = (   0.6666596   0.4858957   0.3069717  )
        61           C   tau(  61) = (   0.6619324   0.0299566   0.7945508  )
        62           C   tau(  62) = (   0.6710264   0.6626553   0.8112002  )
        63           C   tau(  63) = (   0.7457665   0.1908983   0.1118032  )
        64           C   tau(  64) = (   0.7578435   0.8338273   0.1214187  )
        65           C   tau(  65) = (   0.7495251   0.2908981   0.0386523  )
        66           C   tau(  66) = (   0.7452433   0.9280909   0.0376846  )
        67           C   tau(  67) = (   0.7570779   1.2563300   0.4540424  )
        68           C   tau(  68) = (   0.7586208   0.5971057   0.4693833  )
        69           C   tau(  69) = (   0.7572156   1.1554886   0.3748702  )
        70           C   tau(  70) = (   0.7532058   0.4962250   0.3937728  )
        71           C   tau(  71) = (   0.8064843   1.0252462   0.6847666  )
        72           C   tau(  72) = (   0.8243923   0.3570148   0.7153401  )
        73           C   tau(  73) = (   0.8364728   0.1764904   0.1980730  )
        74           C   tau(  74) = (   0.8462395   0.8344463   0.2063879  )
        75           C   tau(  75) = (   0.8346947   1.0133767   0.0388550  )
        76           C   tau(  76) = (   0.8434389   0.3700945   0.0449352  )
        77           C   tau(  77) = (   0.9173696   0.2359827   0.5718883  )
        78           C   tau(  78) = (   0.8857683   0.9112142   0.5274427  )
        79           C   tau(  79) = (   0.9083266   1.0976796   0.6909214  )
        80           C   tau(  80) = (   0.9151961   0.4446236   0.7073186  )
        81           H   tau(  81) = (   0.0112071   1.2377878   0.2364113  )
        82           H   tau(  82) = (   0.0128020   0.5726986   0.2236089  )
        83           H   tau(  83) = (   0.9268419  -0.0100011   0.0437865  )
        84           H   tau(  84) = (   0.9075663   0.6614442   0.0039177  )
        85           H   tau(  85) = (   0.9118597   0.1727917   0.8969968  )
        86           H   tau(  86) = (   0.9015377   0.8095534   0.8410798  )
        87           H   tau(  87) = (   0.0963241   0.1888357   0.7475157  )
        88           H   tau(  88) = (   0.0762141   0.8196072   0.7046961  )
        89           H   tau(  89) = (   0.0849734   1.1172772   0.0149249  )
        90           H   tau(  90) = (   0.0797793   0.5221965   0.0152207  )
        91           H   tau(  91) = (   0.0114871   0.2412609   0.2560984  )
        92           H   tau(  92) = (   0.0137125   0.9318332   0.2562013  )
        93           H   tau(  93) = (   0.0475461   0.9841995   0.4517329  )
        94           H   tau(  94) = (   0.0858276   0.3031530   0.4979622  )
        95           H   tau(  95) = (   0.0858822   1.1354526   0.6233807  )
        96           H   tau(  96) = (   0.0717450   0.4909441   0.5982616  )
        97           H   tau(  97) = (   0.1596188   0.1238835   0.5337513  )
        98           H   tau(  98) = (   0.1767012   0.7820962   0.4826258  )
        99           H   tau(  99) = (   0.1811681   1.0996742   0.2129586  )
       100           H   tau( 100) = (   0.1663738   0.4174623   0.2378398  )
       101           H   tau( 101) = (   0.1658353   0.1426904   0.1056592  )
       102           H   tau( 102) = (   0.1870582   0.7455128   0.1429099  )
       103           H   tau( 103) = (   0.1743676   0.3114671   0.9613981  )
       104           H   tau( 104) = (   0.1588272   0.8907588   0.9778203  )
       105           H   tau( 105) = (   0.2425603   0.0505435   0.7571606  )
       106           H   tau( 106) = (   0.2156075   0.6633968   0.7023615  )
       107           H   tau( 107) = (   0.2157533   0.9554426   0.7435809  )
       108           H   tau( 108) = (   0.2517929   0.3830873   0.7569764  )
       109           H   tau( 109) = (   0.3579761   0.0209007   0.4969801  )
       110           H   tau( 110) = (   0.3303140   0.6336408   0.5205768  )
       111           H   tau( 111) = (   0.3671514   1.1250411   0.3508387  )
       112           H   tau( 112) = (   0.3205447   0.4345250   0.4055421  )
       113           H   tau( 113) = (   0.3314643   0.1175643   0.2539222  )
       114           H   tau( 114) = (   0.3781551   0.7600567   0.2865852  )
       115           H   tau( 115) = (   0.3191377   1.0538600   0.9534195  )
       116           H   tau( 116) = (   0.3403847   0.4644009   0.9893678  )
       117           H   tau( 117) = (   0.3965416   0.1999172   0.4640872  )
       118           H   tau( 118) = (   0.4545241   0.8489830   0.4745586  )
       119           H   tau( 119) = (   0.3256780   1.1336726   0.7815078  )
       120           H   tau( 120) = (   0.4319095   0.5147474   0.7768298  )
       121           H   tau( 121) = (   0.4301581   0.2059977   0.8865138  )
       122           H   tau( 122) = (   0.4220883   0.8307378   0.8645450  )
       123           H   tau( 123) = (   0.4223325   0.0396556   0.0423118  )
       124           H   tau( 124) = (   0.4084218   0.6796358   0.0186398  )
       125           H   tau( 125) = (   0.4991684   0.2628004   0.2558900  )
       126           H   tau( 126) = (   0.4982775   0.9387430   0.2689849  )
       127           H   tau( 127) = (   0.4987802   1.2377431   0.2219810  )
       128           H   tau( 128) = (   0.4862551   0.5509560   0.2523775  )
       129           H   tau( 129) = (   0.5777118   1.0363107   0.5093415  )
       130           H   tau( 130) = (   0.5827932   0.3213160   0.4741490  )
       131           H   tau( 131) = (   0.5137212   1.1835746   0.6640043  )
       132           H   tau( 132) = (   0.6047970   0.4792347   0.6389085  )
       133           H   tau( 133) = (   0.5874659   0.1965173   0.7314682  )
       134           H   tau( 134) = (   0.5938353   0.8180078   0.7211434  )
       135           H   tau( 135) = (   0.5691241   1.1641917   0.0339675  )
       136           H   tau( 136) = (   0.5605176   0.5177116   0.0410276  )
       137           H   tau( 137) = (   0.6426720   0.1286666   0.5082512  )
       138           H   tau( 138) = (   0.6610656   0.7559297   0.5184722  )
       139           H   tau( 139) = (   0.6526094   1.0703270   0.2326322  )
       140           H   tau( 140) = (   0.6631560   0.4221770   0.2347843  )
       141           H   tau( 141) = (   0.6721659   0.1265119   0.1045223  )
       142           H   tau( 142) = (   0.6882188   0.7663009   0.1243811  )
       143           H   tau( 143) = (   0.6667553   0.3107569   0.9802086  )
       144           H   tau( 144) = (   0.6652276   0.9200980   0.9731513  )
       145           H   tau( 145) = (   0.7384553   0.0281652   0.7356820  )
       146           H   tau( 146) = (   0.7404186   0.6671052   0.7432284  )
       147           H   tau( 147) = (   0.7315285   1.0376613   0.7503547  )
       148           H   tau( 148) = (   0.7528695   0.3698503   0.7843209  )
       149           H   tau( 149) = (   0.8348655   1.2738703   0.5172986  )
       150           H   tau( 150) = (   0.8360846   0.6080378   0.5248094  )
       151           H   tau( 151) = (   0.8223860   1.0818029   0.3791108  )
       152           H   tau( 152) = (   0.8243493   0.4308801   0.3896270  )
       153           H   tau( 153) = (   0.8430749   0.0991665   0.2551333  )
       154           H   tau( 154) = (   0.8563120   0.7631229   0.2707479  )
       155           H   tau( 155) = (   0.8132750   1.0829209   0.9728739  )
       156           H   tau( 156) = (   0.8383924   0.4430564   0.9901281  )
       157           H   tau( 157) = (   0.9267525   0.1454561   0.5265420  )
       158           H   tau( 158) = (   0.8722128   0.8342172   0.4633278  )
       159           H   tau( 159) = (   0.9192480   1.1640575   0.7618395  )
       160           H   tau( 160) = (   0.9122892   0.5190874   0.7660274  )
       161           N   tau( 161) = (   0.0809340   0.0513376   0.3802629  )
       162           N   tau( 162) = (   0.0806151   0.6810105   0.3544210  )
       163           N   tau( 163) = (   0.9269850   1.0134304   0.1167845  )
       164           N   tau( 164) = (   0.9388098   0.3548073   0.1205296  )
       165           N   tau( 165) = (   0.1658899   1.2043350   0.8780638  )
       166           N   tau( 166) = (   0.1676859   0.5785708   0.8643401  )
       167           N   tau( 167) = (   0.3159069   0.2827495   0.6128565  )
       168           N   tau( 168) = (   0.3308677   0.8922418   0.6046283  )
       169           N   tau( 169) = (   0.4168056   1.0032782   0.1108900  )
       170           N   tau( 170) = (   0.4337664   0.3667473   0.1175975  )
       171           N   tau( 171) = (   0.5676849   0.0489490   0.3674013  )
       172           N   tau( 172) = (   0.5660838   0.6647608   0.3847495  )
       173           N   tau( 173) = (   0.6560871   1.2160435   0.8780487  )
       174           N   tau( 174) = (   0.6597544   0.5743774   0.8901364  )
       175           N   tau( 175) = (   0.8257492   0.2570902   0.6477592  )
       176           N   tau( 176) = (   0.7966399   0.9335158   0.6043698  )

     number of k points=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:  1868857 G-vectors     FFT dimensions: ( 144, 180, 144)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions       106.92 Mb     (   29196,  240)
        NL pseudopotentials            42.77 Mb     (   29196,   96)
        Each V/rho on FFT grid          7.12 Mb     (  466560)
        Each G-vector array             1.78 Mb     (  233608)
        G-vector shells                 1.76 Mb     (  230223)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions       427.68 Mb     (   29196,  960)
        Each subspace H/S matrix        3.52 Mb     (     480,  480)
        Each <psi_i|beta_j> matrix      0.35 Mb     (      96,  240)
        Arrays for rho mixing          56.95 Mb     (  466560,    8)
 
   TS-vdW initialization
   ---------------------
 
   Determining TS-vdW damping function parameters...
     ddamp = 20.000000
     sR =  0.940000
   Initializing species #   1 with atomic symbol C  
     Equispaced/Uniform radial atomic grid detected...
     Radial grid parameter: NrgpA is  2797.
     Radial grid parameter: gfctrA is  1.000000.
     Radial grid parameter: dxA is  0.010000.
     The number of valence electrons, eref, is         4.000000044390115.
     The reference free atom volume, vref, is        38.949041102529165 bohr^3.
     Determining intial radial grid cutoff...
     An acceptable radial grid cutoff was determined by retaining  801 of 2797 radial grid points.
     The magnitude of the atomic pseudo-density at the radial grid cutoff is  8.757639E-07.
     Using this radial grid cutoff value of         8.000000000000000 au:
     The free atom volume computed with this cutoff is        38.560088325018107 bohr^3 with an error of  0.999%.
     Linear grid spacing was computed as:         0.009000000000000 bohr.
     The free atom static dipole polarizability is     12.000000 bohr^3.
     The free atom homonuclear C6 coefficient is     46.600000 Hartree bohr^6.
     The free atom vdW radius is      3.590000 bohr.
   Initializing species #   2 with atomic symbol H  
     Equispaced/Uniform radial atomic grid detected...
     Radial grid parameter: NrgpA is  2537.
     Radial grid parameter: gfctrA is  1.000000.
     Radial grid parameter: dxA is  0.010000.
     The number of valence electrons, eref, is         1.000000005136150.
     The reference free atom volume, vref, is        10.488055754397562 bohr^3.
     Determining intial radial grid cutoff...
     An acceptable radial grid cutoff was determined by retaining  795 of 2537 radial grid points.
     The magnitude of the atomic pseudo-density at the radial grid cutoff is  2.669801E-07.
     Using this radial grid cutoff value of         7.940000000000000 au:
     The free atom volume computed with this cutoff is        10.384749018802097 bohr^3 with an error of  0.985%.
     Linear grid spacing was computed as:         0.008940000000000 bohr.
     The free atom static dipole polarizability is      4.500000 bohr^3.
     The free atom homonuclear C6 coefficient is      6.500000 Hartree bohr^6.
     The free atom vdW radius is      3.100000 bohr.
   Initializing species #   3 with atomic symbol N  
     Equispaced/Uniform radial atomic grid detected...
     Radial grid parameter: NrgpA is   832.
     Radial grid parameter: gfctrA is  1.000000.
     Radial grid parameter: dxA is  0.010000.
     The number of valence electrons, eref, is         4.999910065332680.
     The reference free atom volume, vref, is        29.938041063590738 bohr^3.
     Determining intial radial grid cutoff...
     An acceptable radial grid cutoff was determined by retaining  677 of  832 radial grid points.
     The magnitude of the atomic pseudo-density at the radial grid cutoff is  2.175205E-06.
     Using this radial grid cutoff value of         6.760000000000000 au:
     The free atom volume computed with this cutoff is        29.642388458608281 bohr^3 with an error of  0.988%.
     Linear grid spacing was computed as:         0.007760000000000 bohr.
     The free atom static dipole polarizability is      7.400000 bohr^3.
     The free atom homonuclear C6 coefficient is     24.200000 Hartree bohr^6.
     The free atom vdW radius is      3.340000 bohr.

     Initial potential from superposition of free atoms

     starting charge  479.99426, renormalised to  480.00000
     Starting wfc are  464 randomized atomic wfcs

     total cpu time spent up to now is      148.9 secs

     per-process dynamical memory:   494.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     total cpu time spent up to now is      251.5 secs

     total energy              =   -1319.61323943 Ry
     Harris-Foulkes estimate   =   -1330.32480708 Ry
     estimated scf accuracy    <      17.98233703 Ry

     iteration #  2     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.75E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is      351.6 secs

     total energy              =   -1322.85607487 Ry
     Harris-Foulkes estimate   =   -1325.26109223 Ry
     estimated scf accuracy    <       3.97159000 Ry

     iteration #  3     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.27E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is      451.8 secs

     total energy              =   -1323.89266827 Ry
     Harris-Foulkes estimate   =   -1324.00089382 Ry
     estimated scf accuracy    <       0.24379537 Ry

     iteration #  4     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.08E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      553.0 secs

     total energy              =   -1323.94912385 Ry
     Harris-Foulkes estimate   =   -1323.95599995 Ry
     estimated scf accuracy    <       0.01684599 Ry

     iteration #  5     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.51E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is      656.7 secs

     total energy              =   -1323.95315410 Ry
     Harris-Foulkes estimate   =   -1323.95280712 Ry
     estimated scf accuracy    <       0.00112490 Ry

     iteration #  6     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.34E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is      770.9 secs

     total energy              =   -1323.95338888 Ry
     Harris-Foulkes estimate   =   -1323.95376316 Ry
     estimated scf accuracy    <       0.00110607 Ry

     iteration #  7     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.30E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is      878.3 secs

     total energy              =   -1323.95361773 Ry
     Harris-Foulkes estimate   =   -1323.95360834 Ry
     estimated scf accuracy    <       0.00008829 Ry

     iteration #  8     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.84E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is      993.2 secs

     total energy              =   -1323.95363885 Ry
     Harris-Foulkes estimate   =   -1323.95362833 Ry
     estimated scf accuracy    <       0.00003669 Ry

     iteration #  9     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.64E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is     1100.8 secs

     total energy              =   -1323.95364600 Ry
     Harris-Foulkes estimate   =   -1323.95363832 Ry
     estimated scf accuracy    <       0.00000275 Ry

     iteration # 10     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.72E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is     1212.0 secs

     total energy              =   -1323.95364676 Ry
     Harris-Foulkes estimate   =   -1323.95363949 Ry
     estimated scf accuracy    <       0.00000045 Ry

     iteration # 11     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.42E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is     1322.3 secs

     total energy              =   -1323.95364686 Ry
     Harris-Foulkes estimate   =   -1323.95364344 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration # 12     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.20E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is     1432.1 secs

     total energy              =   -1323.95364688 Ry
     Harris-Foulkes estimate   =   -1323.95364575 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 13     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.74E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is     1543.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (233569 PWs)   bands (ev):

   -17.9146 -17.8664 -17.8455 -17.8077 -17.7332 -17.6720 -17.6200 -17.6127
   -17.5805 -17.5672 -17.5294 -17.5151 -17.5021 -17.3535 -17.1790 -17.1520
   -14.2374 -14.2038 -14.1761 -14.1638 -14.1354 -14.0779 -14.0734 -14.0554
   -14.0446 -14.0084 -13.9722 -13.9707 -13.9546 -13.9279 -13.8807 -13.8079
   -13.1857 -13.1826 -13.0766 -13.0560 -13.0244 -12.9922 -12.9769 -12.9656
   -12.9556 -12.9431 -12.9220 -12.8900 -12.8411 -12.8237 -12.7485 -12.7066
    -9.9787  -9.8992  -9.8232  -9.7765  -9.7629  -9.7561  -9.7317  -9.7015
    -9.6891  -9.6782  -9.6711  -9.6569  -9.6521  -9.6318  -9.6223  -9.6009
    -9.5693  -9.5668  -9.5490  -9.5245  -9.5173  -9.5121  -9.5052  -9.4825
    -9.4497  -9.4274  -9.4176  -9.3900  -9.3828  -9.3713  -9.3483  -9.3393
    -7.4928  -7.3666  -7.2778  -7.2117  -7.1434  -7.1119  -7.0716  -7.0611
    -7.0174  -6.9895  -6.9483  -6.9335  -6.8969  -6.8753  -6.8517  -6.8101
    -6.1126  -6.0528  -6.0359  -6.0274  -6.0195  -5.9964  -5.9870  -5.9578
    -5.9241  -5.9157  -5.8940  -5.8844  -5.8478  -5.7960  -5.7673  -5.7510
    -5.7455  -5.7034  -5.6868  -5.6584  -5.6170  -5.6093  -5.5503  -5.5365
    -5.4984  -5.4465  -5.3828  -5.3217  -5.3026  -5.2849  -5.2541  -5.1920
    -4.9248  -4.8609  -4.8316  -4.7644  -4.7272  -4.6829  -4.6572  -4.6156
    -4.5743  -4.4746  -4.4584  -4.4344  -4.3475  -4.3203  -4.2937  -4.2751
    -4.2650  -4.2497  -4.2195  -4.2124  -4.2011  -4.1727  -4.1382  -4.1256
    -4.0682  -4.0407  -4.0365  -4.0231  -3.9925  -3.9418  -3.9321  -3.9181
    -3.8842  -3.8477  -3.8244  -3.8076  -3.7689  -3.6989  -3.6735  -3.6437
    -3.6324  -3.5825  -3.5418  -3.5340  -3.4992  -3.4756  -3.4656  -3.3396
    -3.1492  -3.0283  -3.0121  -2.9681  -2.9133  -2.9087  -2.8649  -2.8437
    -2.8187  -2.8011  -2.6978  -2.6583  -2.6157  -2.5587  -2.5352  -2.4765
    -1.6658  -1.6132  -1.6050  -1.5394  -1.5157  -1.4980  -1.4630  -1.4474
    -1.3997  -1.3844  -1.3613  -1.3060  -1.3038  -1.2409  -1.2135  -1.2050
    -1.1527  -1.0611  -0.9743  -0.9304  -0.9002  -0.8838  -0.8507  -0.7415
    -0.7324  -0.7119  -0.6864  -0.6652  -0.6325  -0.6079  -0.5785  -0.5152
    -0.4997  -0.3577  -0.3396  -0.3046  -0.2552  -0.1752  -0.1638  -0.1200
    -0.0997  -0.0527  -0.0088   0.0173   0.0574   0.1191   0.1763   0.2260

     highest occupied level (ev):     0.2260

!    total energy              =   -1323.95364689 Ry
     Harris-Foulkes estimate   =   -1323.95364639 Ry
     estimated scf accuracy    <          3.5E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -997.87516233 Ry
     hartree contribution      =     651.88021760 Ry
     xc contribution           =    -415.26418489 Ry
     ewald contribution        =    -561.90055728 Ry
     Dispersion T-S Correction =      -0.79395999 Ry

     convergence has been achieved in  13 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =     0.04484295    0.02452774   -0.04173128
     atom    2 type  1   force =    -0.08567454    0.12068072   -0.06222078
     atom    3 type  1   force =     0.02318318   -0.09267040    0.04095745
     atom    4 type  1   force =     0.00578077   -0.05113386    0.05866847
     atom    5 type  1   force =    -0.04995728    0.02206269   -0.03217969
     atom    6 type  1   force =     0.05641237   -0.01681940    0.02764602
     atom    7 type  1   force =    -0.01368107   -0.07331419    0.04305763
     atom    8 type  1   force =    -0.01490665    0.02238632   -0.01409341
     atom    9 type  1   force =    -0.10220575    0.07056916   -0.02528456
     atom   10 type  1   force =     0.09450117   -0.09486380   -0.00490870
     atom   11 type  1   force =    -0.04480366    0.05439661   -0.05509782
     atom   12 type  1   force =     0.01651067    0.01765881   -0.02121030
     atom   13 type  1   force =     0.05168049    0.02090928   -0.07589768
     atom   14 type  1   force =     0.02660176   -0.03977929   -0.05213443
     atom   15 type  1   force =     0.04632129    0.00182371   -0.06153486
     atom   16 type  1   force =     0.02851949    0.04594578   -0.04051175
     atom   17 type  1   force =     0.03299538   -0.00440740    0.01177463
     atom   18 type  1   force =     0.02510516   -0.03880100    0.00150498
     atom   19 type  1   force =     0.02400653   -0.08481981   -0.02276426
     atom   20 type  1   force =    -0.05340560    0.01422284    0.00255823
     atom   21 type  1   force =     0.02044948    0.01589337    0.03227163
     atom   22 type  1   force =     0.00949130   -0.03091806   -0.00286731
     atom   23 type  1   force =    -0.04400510   -0.02290491   -0.02060012
     atom   24 type  1   force =     0.03157710   -0.00035613   -0.00323448
     atom   25 type  1   force =     0.06076054    0.02135542    0.03320329
     atom   26 type  1   force =     0.02929786   -0.02086388    0.07895006
     atom   27 type  1   force =    -0.00890243   -0.02174605   -0.00865242
     atom   28 type  1   force =     0.00635708    0.07532449    0.04949109
     atom   29 type  1   force =    -0.01182319    0.06058874    0.01076354
     atom   30 type  1   force =     0.00168550   -0.04882757   -0.02240509
     atom   31 type  1   force =    -0.02964619    0.04235666    0.04039523
     atom   32 type  1   force =    -0.01553460    0.03315939    0.03647581
     atom   33 type  1   force =    -0.00113564    0.02435077    0.01992918
     atom   34 type  1   force =    -0.02203137   -0.00558168    0.00885609
     atom   35 type  1   force =     0.07795224    0.10700381    0.00790280
     atom   36 type  1   force =    -0.03573484   -0.00336865   -0.02863160
     atom   37 type  1   force =    -0.01952141    0.03697337    0.01475539
     atom   38 type  1   force =     0.03825173    0.01066939   -0.01697061
     atom   39 type  1   force =    -0.02568020    0.02077325    0.05155099
     atom   40 type  1   force =    -0.01380735   -0.02287414   -0.01027050
     atom   41 type  1   force =    -0.01567507   -0.08608972    0.00554442
     atom   42 type  1   force =    -0.03096035    0.01699230   -0.04212476
     atom   43 type  1   force =     0.04826461    0.01867872   -0.01883570
     atom   44 type  1   force =     0.05693393   -0.00413843   -0.03142206
     atom   45 type  1   force =    -0.02671188    0.01119608   -0.01930641
     atom   46 type  1   force =    -0.09672888   -0.00222560    0.07837040
     atom   47 type  1   force =    -0.02068427   -0.09544774   -0.05478412
     atom   48 type  1   force =     0.04245107   -0.01537951   -0.02424238
     atom   49 type  1   force =    -0.05635658    0.03681886    0.04934377
     atom   50 type  1   force =     0.05630685    0.05252733   -0.01566249
     atom   51 type  1   force =    -0.02913671    0.02948985    0.00045808
     atom   52 type  1   force =     0.05042388    0.01120949   -0.01396174
     atom   53 type  1   force =    -0.02911505    0.00697063   -0.02150628
     atom   54 type  1   force =    -0.00906937    0.06040040   -0.05359887
     atom   55 type  1   force =    -0.00821260    0.02712129   -0.00107907
     atom   56 type  1   force =     0.00432600   -0.03934046   -0.00647871
     atom   57 type  1   force =    -0.02620112    0.03704318    0.02629013
     atom   58 type  1   force =    -0.02134184    0.02011947    0.03087962
     atom   59 type  1   force =     0.06805041   -0.07716319    0.00255514
     atom   60 type  1   force =    -0.10596038    0.05238984    0.01047970
     atom   61 type  1   force =    -0.02754927    0.00022768    0.06744968
     atom   62 type  1   force =    -0.03639447    0.02834186   -0.03128507
     atom   63 type  1   force =     0.00362883   -0.01187885    0.03021943
     atom   64 type  1   force =    -0.05913762    0.01733109   -0.02312713
     atom   65 type  1   force =    -0.05355824    0.01197998   -0.01761549
     atom   66 type  1   force =     0.02073129   -0.05521438    0.03669199
     atom   67 type  1   force =     0.05883458   -0.06014079   -0.01589877
     atom   68 type  1   force =    -0.04294118   -0.03113434   -0.05206644
     atom   69 type  1   force =    -0.04819312    0.03758437   -0.00043635
     atom   70 type  1   force =     0.03966843    0.00886545   -0.02086444
     atom   71 type  1   force =    -0.01368537   -0.02963805   -0.00871130
     atom   72 type  1   force =     0.01861473    0.00955378    0.00800857
     atom   73 type  1   force =     0.03527520    0.01390175   -0.03770904
     atom   74 type  1   force =     0.04663067    0.01059760    0.00485231
     atom   75 type  1   force =    -0.02699646    0.03877746   -0.02169029
     atom   76 type  1   force =     0.05680137   -0.02589009    0.06753909
     atom   77 type  1   force =     0.01531336   -0.01430234    0.01554048
     atom   78 type  1   force =     0.00257988    0.01428364    0.01421940
     atom   79 type  1   force =    -0.02321841    0.00381365    0.07098552
     atom   80 type  1   force =    -0.03258112   -0.05165183    0.00083683
     atom   81 type  2   force =     0.02434955   -0.00837658    0.00768023
     atom   82 type  2   force =    -0.02914660   -0.01014290   -0.02626800
     atom   83 type  2   force =    -0.01006143    0.01717072   -0.00539682
     atom   84 type  2   force =     0.00992766   -0.01081940    0.01270579
     atom   85 type  2   force =    -0.01473352    0.01269041    0.00724783
     atom   86 type  2   force =    -0.01334575    0.01495976    0.00382066
     atom   87 type  2   force =    -0.01259104    0.04828281   -0.01834837
     atom   88 type  2   force =     0.00164287    0.00287845   -0.01247438
     atom   89 type  2   force =     0.00368958   -0.01156801    0.02077735
     atom   90 type  2   force =     0.00787959   -0.01225884    0.01720552
     atom   91 type  2   force =    -0.00133175    0.00388482    0.00078213
     atom   92 type  2   force =    -0.02337730   -0.01416254   -0.00037913
     atom   93 type  2   force =    -0.00092772   -0.01764682    0.04190814
     atom   94 type  2   force =    -0.03028449    0.00775035    0.02266946
     atom   95 type  2   force =    -0.04174772   -0.04076622   -0.01149025
     atom   96 type  2   force =    -0.00023707   -0.00109953    0.02882159
     atom   97 type  2   force =     0.00905676   -0.00177804   -0.01918833
     atom   98 type  2   force =    -0.00992678    0.00396461   -0.00004383
     atom   99 type  2   force =     0.01154038    0.01495478    0.01322415
     atom  100 type  2   force =     0.01230871   -0.00296485    0.00127705
     atom  101 type  2   force =     0.03196630    0.01930382   -0.00194108
     atom  102 type  2   force =     0.00011754   -0.00630392    0.00682706
     atom  103 type  2   force =    -0.03334244    0.00891143   -0.02204276
     atom  104 type  2   force =    -0.03166449   -0.01084309   -0.02938619
     atom  105 type  2   force =     0.00854484   -0.02430300   -0.02058302
     atom  106 type  2   force =     0.03875165   -0.00912738   -0.00091495
     atom  107 type  2   force =     0.03436162   -0.00436281   -0.02765299
     atom  108 type  2   force =     0.00462078   -0.00682862   -0.01245131
     atom  109 type  2   force =    -0.00628885   -0.01095576    0.01089336
     atom  110 type  2   force =    -0.02202741   -0.01641027   -0.02577694
     atom  111 type  2   force =    -0.00748332   -0.00473121   -0.00181005
     atom  112 type  2   force =     0.00794704    0.00864891   -0.00564861
     atom  113 type  2   force =     0.00759843    0.00143545    0.00210006
     atom  114 type  2   force =    -0.02657784    0.01350200   -0.03455268
     atom  115 type  2   force =    -0.00758948   -0.06018239    0.04327310
     atom  116 type  2   force =    -0.00405154   -0.02612876   -0.00208665
     atom  117 type  2   force =     0.00143561   -0.00436440    0.00406849
     atom  118 type  2   force =    -0.00002486    0.02005950    0.01275450
     atom  119 type  2   force =     0.01872500   -0.01264759   -0.02412294
     atom  120 type  2   force =    -0.00542675   -0.01366097   -0.00372952
     atom  121 type  2   force =    -0.01075090   -0.00734272    0.00067044
     atom  122 type  2   force =    -0.01797349    0.00569936   -0.00247308
     atom  123 type  2   force =     0.00303577    0.00137755   -0.00404500
     atom  124 type  2   force =     0.03060365   -0.00850769   -0.00310123
     atom  125 type  2   force =     0.01871824    0.00539035    0.01297785
     atom  126 type  2   force =     0.00316563   -0.00051468   -0.01094817
     atom  127 type  2   force =     0.01329372   -0.01599820    0.00305797
     atom  128 type  2   force =     0.02710034    0.00959268    0.02428215
     atom  129 type  2   force =     0.03886034    0.00212244   -0.02643692
     atom  130 type  2   force =    -0.02208216    0.00677964    0.02958765
     atom  131 type  2   force =     0.01695468    0.01198614    0.00219251
     atom  132 type  2   force =    -0.03798422   -0.03521382   -0.00728727
     atom  133 type  2   force =     0.00387077   -0.00540199    0.01228370
     atom  134 type  2   force =     0.00865672   -0.02358712    0.03237196
     atom  135 type  2   force =     0.01552143   -0.04953410    0.01314684
     atom  136 type  2   force =     0.01395081    0.02535705   -0.02887651
     atom  137 type  2   force =     0.02020034    0.00898840    0.01534218
     atom  138 type  2   force =     0.00327541   -0.00366172   -0.02021021
     atom  139 type  2   force =     0.00672973    0.01926290    0.00633142
     atom  140 type  2   force =     0.01143940   -0.02529529    0.00039047
     atom  141 type  2   force =     0.00582875    0.00762791    0.00424372
     atom  142 type  2   force =    -0.00307400   -0.01249373   -0.00040159
     atom  143 type  2   force =     0.01582801   -0.01744990    0.00155918
     atom  144 type  2   force =    -0.00163624    0.01047310   -0.00612882
     atom  145 type  2   force =     0.00441433   -0.00071428   -0.01637721
     atom  146 type  2   force =     0.02138250   -0.02568818    0.00619310
     atom  147 type  2   force =     0.02103757   -0.00123787   -0.02905349
     atom  148 type  2   force =     0.01406060   -0.01063260   -0.03162623
     atom  149 type  2   force =    -0.05031806   -0.01347851   -0.03059122
     atom  150 type  2   force =     0.00847383    0.01198506    0.02317352
     atom  151 type  2   force =    -0.00551848    0.02029319   -0.00240293
     atom  152 type  2   force =     0.01812931   -0.00592157    0.01233688
     atom  153 type  2   force =    -0.01078678   -0.01201030    0.01380632
     atom  154 type  2   force =    -0.00103825   -0.00880723    0.01071805
     atom  155 type  2   force =     0.02968308   -0.01221460    0.01866901
     atom  156 type  2   force =     0.00036123    0.03337384   -0.02556395
     atom  157 type  2   force =    -0.01835754    0.04944478    0.01427475
     atom  158 type  2   force =     0.01487222    0.03974073    0.02364166
     atom  159 type  2   force =    -0.01499118    0.00316837   -0.00212833
     atom  160 type  2   force =     0.00004824    0.03605648    0.01648620
     atom  161 type  3   force =    -0.02604500    0.01956948    0.03966141
     atom  162 type  3   force =    -0.00591155    0.03082779    0.00630172
     atom  163 type  3   force =    -0.00163631    0.00374715   -0.00013956
     atom  164 type  3   force =    -0.01177860   -0.04934543    0.02434962
     atom  165 type  3   force =     0.05401582    0.01948803   -0.03637049
     atom  166 type  3   force =    -0.05141968    0.05042831    0.00871552
     atom  167 type  3   force =     0.00612345   -0.02788837   -0.01016863
     atom  168 type  3   force =    -0.01005426   -0.03526784   -0.01195781
     atom  169 type  3   force =    -0.02319164   -0.02745109   -0.01937922
     atom  170 type  3   force =     0.01108684    0.06067387    0.00132583
     atom  171 type  3   force =    -0.00373104    0.01322055   -0.00483549
     atom  172 type  3   force =     0.01731410   -0.04118287    0.00219961
     atom  173 type  3   force =     0.02942794   -0.01147749   -0.02138812
     atom  174 type  3   force =     0.03230382   -0.01705234    0.03530526
     atom  175 type  3   force =    -0.02261320   -0.02370469    0.00668855
     atom  176 type  3   force =    -0.03540468    0.00027460    0.04249024

     Total force =     0.714226     Total SCF correction =     0.000131


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -7.45
  -0.00003607  -0.00002521  -0.00007399         -5.31     -3.71    -10.88
  -0.00002521  -0.00004622   0.00001771         -3.71     -6.80      2.60
  -0.00007399   0.00001771  -0.00006973        -10.88      2.60    -10.26

 
     init_run     :    147.74s CPU    148.83s WALL (       1 calls)
     electrons    :   1380.08s CPU   1395.01s WALL (       1 calls)
     forces       :      7.51s CPU      7.56s WALL (       1 calls)
     stress       :      6.74s CPU      6.80s WALL (       1 calls)

     Called by init_run:
     wfcinit      :     17.18s CPU     17.67s WALL (       1 calls)
     potinit      :    126.68s CPU    127.21s WALL (       1 calls)

     Called by electrons:
     c_bands      :    326.72s CPU    336.76s WALL (      13 calls)
     sum_band     :     46.77s CPU     47.82s WALL (      13 calls)
     v_of_rho     :   1127.76s CPU   1131.66s WALL (      14 calls)
     mix_rho      :      0.96s CPU      1.35s WALL (      13 calls)

     Called by tsvdw:
     tsvdw_pair   :      0.02s CPU      0.02s WALL (       2 calls)
     tsvdw_rhotot :      0.24s CPU      0.50s WALL (      14 calls)
     tsvdw_screen :      5.56s CPU      5.81s WALL (       2 calls)
     tsvdw_veff   :      0.64s CPU      0.65s WALL (      14 calls)
     tsvdw_dveff  :     27.32s CPU     27.57s WALL (      14 calls)
     tsvdw_energy :   1087.93s CPU   1090.61s WALL (      14 calls)
     tsvdw_wfforc :      2.00s CPU      2.15s WALL (      14 calls)

     Called by c_bands:
     init_us_2    :      0.66s CPU      0.70s WALL (      27 calls)
     cegterg      :    326.23s CPU    336.25s WALL (      13 calls)

     Called by *egterg:
     h_psi        :    272.88s CPU    278.72s WALL (      58 calls)
     g_psi        :      0.50s CPU      0.51s WALL (      44 calls)
     cdiaghg      :      7.90s CPU      8.46s WALL (      57 calls)

     Called by h_psi:
     add_vuspsi   :      4.30s CPU      4.32s WALL (      58 calls)

     General routines
     calbec       :      3.84s CPU      3.86s WALL (      60 calls)
     fft          :      3.16s CPU      3.35s WALL (     161 calls)
     fftw         :    282.94s CPU    289.60s WALL (   22300 calls)
 
     Parallel routines
     fft_scatter  :     64.88s CPU     71.04s WALL (   22461 calls)
 
     PWSCF        : 25m42.13s CPU    25m58.30s WALL

 
   This run was terminated on:  19:38:46  13Oct2018            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
