
     Program PWSCF v.5.1.1 starts on 13Oct2018 at 18:10: 5 

     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        2496    2496    621               234323   234323   29284
     Max        2497    2497    622               234325   234325   29289
     Sum       19969   19969   4975              1874591  1874591  234301
 


     bravais-lattice index     =            0
     lattice parameter (alat)  =      20.9336  a.u.
     unit-cell volume          =   12028.4165 (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)=  20.933609  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) = (   0.019889   1.302905   0.000000 )  
               a(3) = (  -0.003696   0.009632   1.006383 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000 -0.015265  0.003819 )  
               b(2) = (  0.000000  0.767516 -0.007346 )  
               b(3) = (  0.000000  0.000000  0.993657 )  


     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) = (   0.0009125   0.0353704   0.9626349  )
         2           C   tau(   2) = (   0.9871784   0.7223761   0.9512877  )
         3           C   tau(   3) = (   0.9970995   0.1234417   0.8753370  )
         4           C   tau(   4) = (   0.9957093   0.8153007   0.8700841  )
         5           C   tau(   5) = (   0.0975697   1.2545777   0.3280221  )
         6           C   tau(   6) = (   0.0669734   0.6111741   0.3191176  )
         7           C   tau(   7) = (   0.0949952   0.1388963   0.7965916  )
         8           C   tau(   8) = (   0.0946692   0.8183113   0.7900513  )
         9           C   tau(   9) = (   0.1215551   1.2600572   0.9698025  )
        10           C   tau(  10) = (   0.0742126   0.6268057   0.9508634  )
        11           C   tau(  11) = (   0.9402729   0.2667228   0.1823099  )
        12           C   tau(  12) = (   0.9390091   0.9478124   0.2039229  )
        13           C   tau(  13) = (   1.0122110   1.0037650   0.5385435  )
        14           C   tau(  14) = (   0.0129044   0.3357722   0.5241758  )
        15           C   tau(  15) = (   1.0127346   1.1107106   0.6092629  )
        16           C   tau(  16) = (   0.0278272   0.4305563   0.6076145  )
        17           C   tau(  17) = (   0.1687306   0.0589580   0.4841888  )
        18           C   tau(  18) = (   0.1766511   0.7047396   0.4711959  )
        19           C   tau(  19) = (   0.2021719   1.1832985   0.3092527  )
        20           C   tau(  20) = (   0.1519073   0.5180600   0.3080836  )
        21           C   tau(  21) = (   0.1911090   0.0616651   0.8094373  )
        22           C   tau(  22) = (   0.1742760   0.7203288   0.7927911  )
        23           C   tau(  23) = (   0.2421382   0.2234616   0.1015423  )
        24           C   tau(  24) = (   0.2494656   0.8403305   0.1131549  )
        25           C   tau(  25) = (   0.2448707   0.3305300   0.0377520  )
        26           C   tau(  26) = (   0.2512069   0.9501315   0.0380575  )
        27           C   tau(  27) = (   0.2938091   1.2957329   0.4758160  )
        28           C   tau(  28) = (   0.2736595   0.6174326   0.4652749  )
        29           C   tau(  29) = (   0.3031821   1.2104074   0.3847276  )
        30           C   tau(  30) = (   0.2584585   0.5254786   0.3794846  )
        31           C   tau(  31) = (   0.3264823   1.0366692   0.7097884  )
        32           C   tau(  32) = (   0.3165000   0.3919459   0.6909224  )
        33           C   tau(  33) = (   0.3356125   0.2020969   0.1858711  )
        34           C   tau(  34) = (   0.3461761   0.8278512   0.1973583  )
        35           C   tau(  35) = (   0.3430266   1.0343583   0.0572149  )
        36           C   tau(  36) = (   0.3402380   0.4066766   0.0601260  )
        37           C   tau(  37) = (   0.4144852   0.2855166   0.5450847  )
        38           C   tau(  38) = (   0.3991941   0.9522014   0.5375560  )
        39           C   tau(  39) = (   0.4329063   1.1094920   0.7213857  )
        40           C   tau(  40) = (   0.4181829   0.4668746   0.7080425  )
        41           C   tau(  41) = (   0.4269077   0.2860619   0.2035591  )
        42           C   tau(  42) = (   0.4381159   0.9133942   0.2021265  )
        43           C   tau(  43) = (   0.4799165   0.1170504   0.9057633  )
        44           C   tau(  44) = (   0.5174554   0.7849890   0.8589896  )
        45           C   tau(  45) = (   0.4933608   0.0100148   0.9717705  )
        46           C   tau(  46) = (   0.4956095   0.7024007   0.9535174  )
        47           C   tau(  47) = (   0.5106633   1.0163670   0.5463142  )
        48           C   tau(  48) = (   0.5170979   0.3565231   0.5519445  )
        49           C   tau(  49) = (   0.5243612   1.1025229   0.6372103  )
        50           C   tau(  50) = (   0.5157357   0.4503946   0.6336085  )
        51           C   tau(  51) = (   0.5765179   1.2619981   0.3090342  )
        52           C   tau(  52) = (   0.5837442   0.6096738   0.3064615  )
        53           C   tau(  53) = (   0.5657258   0.1499691   0.8204984  )
        54           C   tau(  54) = (   0.6244759   0.7753732   0.7935530  )
        55           C   tau(  55) = (   0.6135629   1.2461011   0.9585095  )
        56           C   tau(  56) = (   0.5781184   0.6101017   0.9729892  )
        57           C   tau(  57) = (   0.6501756   0.0531244   0.4695899  )
        58           C   tau(  58) = (   0.6856436   0.6945848   0.4633232  )
        59           C   tau(  59) = (   0.6696997   1.1761942   0.2971932  )
        60           C   tau(  60) = (   0.6646815   0.5129515   0.3036413  )
        61           C   tau(  61) = (   0.6625537   0.0687881   0.8080363  )
        62           C   tau(  62) = (   0.7005692   0.6715483   0.8229231  )
        63           C   tau(  63) = (   0.7558656   0.1908173   0.0955600  )
        64           C   tau(  64) = (   0.7553754   0.8651932   0.1301568  )
        65           C   tau(  65) = (   0.7474287   0.3019056   0.0355562  )
        66           C   tau(  66) = (   0.7629709   0.9494444   0.0359854  )
        67           C   tau(  67) = (   0.7633726   1.2691838   0.4703897  )
        68           C   tau(  68) = (   0.7795051   0.6138995   0.4583492  )
        69           C   tau(  69) = (   0.7615255   1.1739824   0.3872949  )
        70           C   tau(  70) = (   0.7733360   0.5179661   0.3727006  )
        71           C   tau(  71) = (   0.8277142   1.0287343   0.6997438  )
        72           C   tau(  72) = (   0.8389811   0.3585370   0.7041265  )
        73           C   tau(  73) = (   0.8564190   0.1739382   0.1729541  )
        74           C   tau(  74) = (   0.8518494   0.8565406   0.2122812  )
        75           C   tau(  75) = (   0.8515515   1.0392780   0.0373721  )
        76           C   tau(  76) = (   0.8452180   0.3876697   0.0486354  )
        77           C   tau(  77) = (   0.9133628   0.2583284   0.5313443  )
        78           C   tau(  78) = (   0.9168925   0.9229973   0.5387683  )
        79           C   tau(  79) = (   0.9206838   1.1229696   0.6933128  )
        80           C   tau(  80) = (   0.9401105   0.4379189   0.7010157  )
        81           H   tau(  81) = (   1.0163636   1.2423638   0.2714692  )
        82           H   tau(  82) = (   0.9886408   0.6102832   0.2636660  )
        83           H   tau(  83) = (   0.9297381   0.0125261   0.0167100  )
        84           H   tau(  84) = (   0.9175424   0.7036645   0.0055088  )
        85           H   tau(  85) = (   0.9217943   0.1880090   0.8763192  )
        86           H   tau(  86) = (   0.9295306   0.8882606   0.8737049  )
        87           H   tau(  87) = (   0.1040233   0.2036748   0.7230052  )
        88           H   tau(  88) = (   0.1075124   0.8821095   0.7218695  )
        89           H   tau(  89) = (   0.1212545   1.1813939   0.0327541  )
        90           H   tau(  90) = (   0.0678869   0.5492906   0.0100957  )
        91           H   tau(  91) = (   0.0142016   0.2593431   0.2448424  )
        92           H   tau(  92) = (   1.0209042   0.9561283   0.2562583  )
        93           H   tau(  93) = (   0.0869330   0.9818559   0.4742489  )
        94           H   tau(  94) = (   0.0740351   0.3289674   0.4508223  )
        95           H   tau(  95) = (   0.0857712   1.1749033   0.5998168  )
        96           H   tau(  96) = (   0.1034682   0.4916527   0.5927846  )
        97           H   tau(  97) = (   0.1730446   0.1411432   0.5435970  )
        98           H   tau(  98) = (   0.1725338   0.7732284   0.5458619  )
        99           H   tau(  99) = (   0.1995666   1.1117036   0.2443216  )
       100           H   tau( 100) = (   0.1423664   0.4460172   0.2409102  )
       101           H   tau( 101) = (   0.1686439   0.1589061   0.1042288  )
       102           H   tau( 102) = (   0.1803793   0.7780733   0.0944704  )
       103           H   tau( 103) = (   0.1747201   0.3646160   0.9748849  )
       104           H   tau( 104) = (   0.1763775   0.9765659   0.9818358  )
       105           H   tau( 105) = (   0.2622906   0.0683104   0.7373828  )
       106           H   tau( 106) = (   0.2477504   0.7254806   0.7254606  )
       107           H   tau( 107) = (   0.2447389   1.0388448   0.7702709  )
       108           H   tau( 108) = (   0.2357767   0.4111433   0.7463360  )
       109           H   tau( 109) = (   0.3440891   0.0013737   0.5402668  )
       110           H   tau( 110) = (   0.3566802   0.6175979   0.5199998  )
       111           H   tau( 111) = (   0.3815386   1.1462147   0.3828544  )
       112           H   tau( 112) = (   0.3363337   0.4682622   0.3711091  )
       113           H   tau( 113) = (   0.3360251   0.1282000   0.2501532  )
       114           H   tau( 114) = (   0.3490946   0.7470611   0.2538164  )
       115           H   tau( 115) = (   0.3361144   1.1162804   0.0072615  )
       116           H   tau( 116) = (   0.3381401   0.4941180   0.0049510  )
       117           H   tau( 117) = (   0.4152192   0.2124240   0.4812748  )
       118           H   tau( 118) = (   0.3779846   0.8880683   0.4700395  )
       119           H   tau( 119) = (   0.4388552   1.1702994   0.7958324  )
       120           H   tau( 120) = (   0.4129948   0.5486217   0.7610694  )
       121           H   tau( 121) = (   0.3938219   0.1632852   0.9148357  )
       122           H   tau( 122) = (   0.4454388   0.8540456   0.8330472  )
       123           H   tau( 123) = (   0.4523085   1.2715308   0.0296669  )
       124           H   tau( 124) = (   0.4223616   0.7001872   0.0077586  )
       125           H   tau( 125) = (   0.4983276   0.2744041   0.2708878  )
       126           H   tau( 126) = (   0.5087053   0.8919979   0.2686807  )
       127           H   tau( 127) = (   0.5056008   1.2675950   0.2432591  )
       128           H   tau( 128) = (   0.5094067   0.6092874   0.2377082  )
       129           H   tau( 129) = (   0.5745301   0.9968591   0.4743969  )
       130           H   tau( 130) = (   0.5962848   0.3491433   0.4959720  )
       131           H   tau( 131) = (   0.6066598   1.1528768   0.6393362  )
       132           H   tau( 132) = (   0.5941986   0.5161074   0.6394048  )
       133           H   tau( 133) = (   0.5618649   0.2231213   0.7564565  )
       134           H   tau( 134) = (   0.6455257   0.8387119   0.7252078  )
       135           H   tau( 135) = (   0.6251963   1.1571828   0.0074319  )
       136           H   tau( 136) = (   0.5676576   0.5333070   0.0358364  )
       137           H   tau( 137) = (   0.6595296   0.1211952   0.5416832  )
       138           H   tau( 138) = (   0.6977455   0.7653268   0.5327851  )
       139           H   tau( 139) = (   0.6582848   1.1104668   0.2261019  )
       140           H   tau( 140) = (   0.6520857   0.4390284   0.2405166  )
       141           H   tau( 141) = (   0.6876684   0.1240627   0.0856589  )
       142           H   tau( 142) = (   0.6807012   0.8013969   0.1292920  )
       143           H   tau( 143) = (   0.6639214   0.3346835   0.9950246  )
       144           H   tau( 144) = (   0.6881540   0.9666811   0.9766271  )
       145           H   tau( 145) = (   0.7324706   0.0829696   0.7314375  )
       146           H   tau( 146) = (   0.7898061   0.6637379   0.7772191  )
       147           H   tau( 147) = (   0.7611058   1.0396572   0.7760284  )
       148           H   tau( 148) = (   0.7716082   0.3673025   0.7755157  )
       149           H   tau( 149) = (   0.8364362   1.2830135   0.5354165  )
       150           H   tau( 150) = (   0.8549765   0.6251510   0.5198536  )
       151           H   tau( 151) = (   0.8316763   1.1089502   0.3939200  )
       152           H   tau( 152) = (   0.8452830   0.4463811   0.3680272  )
       153           H   tau( 153) = (   0.8582344   0.0890207   0.2163615  )
       154           H   tau( 154) = (   0.8560661   0.7909379   0.2841741  )
       155           H   tau( 155) = (   0.8467816   1.1284130   0.9843364  )
       156           H   tau( 156) = (   0.8351978   0.4754551   0.9951510  )
       157           H   tau( 157) = (   0.9180660   0.1723404   0.4765138  )
       158           H   tau( 158) = (   0.9202687   0.8383481   0.4834034  )
       159           H   tau( 159) = (   0.9055903   1.2066430   0.7462214  )
       160           H   tau( 160) = (   0.9623536   0.4931737   0.7802405  )
       161           N   tau( 161) = (   0.0697552   0.0403486   0.4104669  )
       162           N   tau( 162) = (   0.0807548   0.7009184   0.3992055  )
       163           N   tau( 163) = (   0.9434867   1.0370664   0.1169816  )
       164           N   tau( 164) = (   0.9294403   0.3759235   0.1288325  )
       165           N   tau( 165) = (   0.2167500   1.2748258   0.8917874  )
       166           N   tau( 166) = (   0.1692089   0.6297143   0.8745020  )
       167           N   tau( 167) = (   0.3202174   0.2972809   0.6189293  )
       168           N   tau( 168) = (   0.3093018   0.9537812   0.6210958  )
       169           N   tau( 169) = (   0.4401633   1.0141373   0.1368875  )
       170           N   tau( 170) = (   0.4354827   0.3847828   0.1382290  )
       171           N   tau( 171) = (   0.5526950   0.0473518   0.3961488  )
       172           N   tau( 172) = (   0.5942094   0.6984946   0.3873933  )
       173           N   tau( 173) = (   0.6966884   1.2684164   0.8745228  )
       174           N   tau( 174) = (   0.6840187   0.5953025   0.9120463  )
       175           N   tau( 175) = (   0.8246052   0.2703680   0.6173928  )
       176           N   tau( 176) = (   0.8200077   0.9287811   0.6269572  )

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

     Dense  grid:  1874591 G-vectors     FFT dimensions: ( 144, 192, 144)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions       107.26 Mb     (   29289,  240)
        NL pseudopotentials            42.90 Mb     (   29289,   96)
        Each V/rho on FFT grid          7.59 Mb     (  497664)
        Each G-vector array             1.79 Mb     (  234324)
        G-vector shells                 1.76 Mb     (  230558)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions       429.04 Mb     (   29289,  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          60.75 Mb     (  497664,    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      132.4 secs

     per-process dynamical memory:   496.0 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      243.0 secs

     total energy              =   -1319.68097170 Ry
     Harris-Foulkes estimate   =   -1330.24079848 Ry
     estimated scf accuracy    <      17.81463028 Ry

     iteration #  2     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.71E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is      357.5 secs

     total energy              =   -1322.86821720 Ry
     Harris-Foulkes estimate   =   -1325.17310909 Ry
     estimated scf accuracy    <       3.79402661 Ry

     iteration #  3     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.90E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is      463.2 secs

     total energy              =   -1323.85911475 Ry
     Harris-Foulkes estimate   =   -1323.97172536 Ry
     estimated scf accuracy    <       0.24842299 Ry

     iteration #  4     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.18E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      569.6 secs

     total energy              =   -1323.91658636 Ry
     Harris-Foulkes estimate   =   -1323.92595046 Ry
     estimated scf accuracy    <       0.02111189 Ry

     iteration #  5     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.40E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is      678.3 secs

     total energy              =   -1323.92128120 Ry
     Harris-Foulkes estimate   =   -1323.92200451 Ry
     estimated scf accuracy    <       0.00271393 Ry

     iteration #  6     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.65E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is      789.0 secs

     total energy              =   -1323.92188838 Ry
     Harris-Foulkes estimate   =   -1323.92273137 Ry
     estimated scf accuracy    <       0.00268016 Ry

     iteration #  7     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.58E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is      892.8 secs

     total energy              =   -1323.92238118 Ry
     Harris-Foulkes estimate   =   -1323.92237148 Ry
     estimated scf accuracy    <       0.00010341 Ry

     iteration #  8     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.15E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is     1003.8 secs

     total energy              =   -1323.92241042 Ry
     Harris-Foulkes estimate   =   -1323.92240500 Ry
     estimated scf accuracy    <       0.00005393 Ry

     iteration #  9     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.12E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is     1109.6 secs

     total energy              =   -1323.92242075 Ry
     Harris-Foulkes estimate   =   -1323.92241028 Ry
     estimated scf accuracy    <       0.00000523 Ry

     iteration # 10     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.09E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is     1218.0 secs

     total energy              =   -1323.92242205 Ry
     Harris-Foulkes estimate   =   -1323.92241443 Ry
     estimated scf accuracy    <       0.00000071 Ry

     iteration # 11     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.47E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is     1326.0 secs

     total energy              =   -1323.92242220 Ry
     Harris-Foulkes estimate   =   -1323.92241902 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration # 12     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.31E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is     1433.4 secs

     total energy              =   -1323.92242224 Ry
     Harris-Foulkes estimate   =   -1323.92242045 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 13     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.28E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is     1542.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (234301 PWs)   bands (ev):

   -17.9214 -17.8845 -17.7924 -17.7318 -17.7172 -17.7111 -17.7072 -17.6175
   -17.5042 -17.4965 -17.4573 -17.4293 -17.3632 -17.3536 -17.2198 -16.9611
   -14.2071 -14.1935 -14.1863 -14.1388 -14.1219 -14.0958 -14.0865 -14.0386
   -14.0064 -13.9901 -13.9797 -13.9662 -13.9013 -13.8847 -13.8316 -13.7738
   -13.2025 -13.0872 -13.0782 -13.0558 -13.0433 -13.0030 -12.9900 -12.9721
   -12.9572 -12.9299 -12.8937 -12.8361 -12.8095 -12.7688 -12.7094 -12.6755
    -9.9259  -9.8807  -9.8721  -9.8366  -9.8266  -9.8164  -9.7911  -9.7641
    -9.7492  -9.7217  -9.7184  -9.6980  -9.6624  -9.6457  -9.6320  -9.6215
    -9.6067  -9.6010  -9.5780  -9.5308  -9.5153  -9.4881  -9.4801  -9.4583
    -9.4447  -9.4368  -9.4102  -9.3991  -9.3866  -9.3615  -9.3003  -9.2243
    -7.4670  -7.3581  -7.2874  -7.1956  -7.1437  -7.1234  -7.1063  -7.0646
    -7.0302  -7.0011  -6.9812  -6.9535  -6.8673  -6.8312  -6.8047  -6.7916
    -6.1136  -6.0850  -6.0501  -6.0221  -6.0192  -6.0005  -5.9484  -5.9408
    -5.9123  -5.8817  -5.8617  -5.8558  -5.8377  -5.8149  -5.8076  -5.7938
    -5.7767  -5.7671  -5.7274  -5.7103  -5.6602  -5.6251  -5.6168  -5.5918
    -5.5309  -5.5151  -5.4875  -5.4329  -5.4016  -5.3754  -5.3511  -5.2868
    -4.9619  -4.8532  -4.8319  -4.7620  -4.7366  -4.6992  -4.6577  -4.6295
    -4.5407  -4.5115  -4.4648  -4.4157  -4.3828  -4.3176  -4.2986  -4.2819
    -4.2542  -4.2439  -4.2284  -4.1910  -4.1789  -4.1394  -4.1300  -4.1012
    -4.0794  -4.0573  -4.0532  -3.9993  -3.9578  -3.9403  -3.9103  -3.8805
    -3.8574  -3.8296  -3.7919  -3.7745  -3.7456  -3.7235  -3.6979  -3.6896
    -3.6527  -3.5980  -3.5840  -3.5350  -3.5260  -3.4851  -3.4463  -3.2934
    -3.1570  -3.0824  -2.9837  -2.9625  -2.9252  -2.8858  -2.8618  -2.8491
    -2.8010  -2.7788  -2.7652  -2.7252  -2.6891  -2.6634  -2.6421  -2.5756
    -1.6516  -1.6163  -1.5956  -1.5738  -1.5232  -1.5065  -1.4862  -1.4534
    -1.4497  -1.4182  -1.3553  -1.2811  -1.2714  -1.2521  -1.2187  -1.2126
    -1.1610  -1.0018  -0.9678  -0.9157  -0.8920  -0.8647  -0.8196  -0.7249
    -0.7175  -0.6972  -0.6770  -0.6532  -0.6320  -0.5543  -0.5445  -0.5149
    -0.4964  -0.4023  -0.3932  -0.3718  -0.3207  -0.2625  -0.2536  -0.2519
    -0.1811  -0.1414  -0.0730  -0.0570  -0.0170   0.0608   0.0762   0.1379

     highest occupied level (ev):     0.1379

!    total energy              =   -1323.92242224 Ry
     Harris-Foulkes estimate   =   -1323.92242211 Ry
     estimated scf accuracy    <          6.2E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -992.46194684 Ry
     hartree contribution      =     648.90213676 Ry
     xc contribution           =    -415.04855943 Ry
     ewald contribution        =    -564.52377447 Ry
     Dispersion T-S Correction =      -0.79027825 Ry

     convergence has been achieved in  13 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =     0.02791820   -0.04431293    0.00423235
     atom    2 type  1   force =     0.04447924   -0.06920557   -0.00606347
     atom    3 type  1   force =    -0.00698975    0.05890891   -0.01158797
     atom    4 type  1   force =     0.01844692    0.04018989   -0.01670125
     atom    5 type  1   force =     0.01015877   -0.00745022   -0.01124226
     atom    6 type  1   force =     0.06049022   -0.03071002    0.01732483
     atom    7 type  1   force =    -0.01765903    0.00576820    0.00466686
     atom    8 type  1   force =    -0.03007403   -0.07554427    0.04972193
     atom    9 type  1   force =    -0.00587140    0.06467916   -0.05219392
     atom   10 type  1   force =    -0.01224076    0.11311892   -0.05258198
     atom   11 type  1   force =    -0.02240819   -0.00044532    0.03902581
     atom   12 type  1   force =     0.03303122    0.02630606   -0.05535267
     atom   13 type  1   force =     0.01966809    0.00097863   -0.04116849
     atom   14 type  1   force =    -0.03470672    0.03412302    0.02551309
     atom   15 type  1   force =    -0.01158899   -0.04477815    0.00370778
     atom   16 type  1   force =    -0.05421173   -0.03627100   -0.00750060
     atom   17 type  1   force =    -0.03039301    0.04594679   -0.02035647
     atom   18 type  1   force =     0.04666634   -0.02459144    0.05063574
     atom   19 type  1   force =     0.00278057    0.06370461    0.05775389
     atom   20 type  1   force =     0.03937217    0.00829861    0.00698995
     atom   21 type  1   force =     0.02588749   -0.03743300   -0.02637265
     atom   22 type  1   force =     0.00502766    0.02466121    0.00845841
     atom   23 type  1   force =     0.02538860   -0.03452359    0.06450877
     atom   24 type  1   force =     0.09025072    0.12503707   -0.02504747
     atom   25 type  1   force =    -0.01387122   -0.01052345   -0.01771603
     atom   26 type  1   force =     0.03555156   -0.07003542    0.09160922
     atom   27 type  1   force =    -0.02236634   -0.02253523   -0.02961234
     atom   28 type  1   force =    -0.05529227    0.02424514   -0.02186705
     atom   29 type  1   force =    -0.01574101   -0.09520150   -0.02399449
     atom   30 type  1   force =    -0.01435109    0.03026881    0.00482608
     atom   31 type  1   force =    -0.01158683   -0.00691446    0.01119177
     atom   32 type  1   force =     0.02977614    0.03583457    0.06716679
     atom   33 type  1   force =    -0.02321487   -0.00119364    0.01500381
     atom   34 type  1   force =    -0.07509056   -0.03026705   -0.04611753
     atom   35 type  1   force =     0.03067240   -0.07423680    0.05232453
     atom   36 type  1   force =     0.05449552    0.06781679   -0.02717438
     atom   37 type  1   force =     0.03624735   -0.02140079   -0.00135686
     atom   38 type  1   force =     0.02258115    0.00491921    0.05715341
     atom   39 type  1   force =    -0.06760466   -0.02068491    0.00586358
     atom   40 type  1   force =    -0.04910201    0.01876723   -0.01644024
     atom   41 type  1   force =     0.01390784   -0.02365246    0.00098226
     atom   42 type  1   force =    -0.01066465   -0.01361930    0.01524767
     atom   43 type  1   force =    -0.03952953   -0.00396802   -0.00235868
     atom   44 type  1   force =    -0.04003028    0.02554107   -0.00822879
     atom   45 type  1   force =    -0.03770306    0.06591426    0.00779119
     atom   46 type  1   force =     0.01024666    0.00091467   -0.01047052
     atom   47 type  1   force =    -0.06667643   -0.02900861   -0.03337481
     atom   48 type  1   force =     0.00186673    0.02023136   -0.00530027
     atom   49 type  1   force =    -0.00421051   -0.05238197   -0.02612347
     atom   50 type  1   force =     0.07411060    0.05241042    0.01704173
     atom   51 type  1   force =     0.04672396    0.02820745    0.03099225
     atom   52 type  1   force =    -0.00548673   -0.03282727   -0.01693120
     atom   53 type  1   force =     0.02997179   -0.04918412    0.00576289
     atom   54 type  1   force =    -0.00594703   -0.09588192    0.05582510
     atom   55 type  1   force =     0.03450541   -0.03434928   -0.01408759
     atom   56 type  1   force =     0.01925125   -0.00371036    0.01302089
     atom   57 type  1   force =     0.00688470   -0.03067753    0.01492640
     atom   58 type  1   force =     0.03617011    0.04429125    0.04652837
     atom   59 type  1   force =    -0.01024264    0.01446056    0.04862912
     atom   60 type  1   force =     0.06222281   -0.00445850   -0.00156375
     atom   61 type  1   force =     0.04702052   -0.02780445   -0.03934971
     atom   62 type  1   force =     0.03968871    0.10611940   -0.05484534
     atom   63 type  1   force =     0.03993232    0.06976383    0.01180510
     atom   64 type  1   force =     0.02645990   -0.01599086   -0.02744266
     atom   65 type  1   force =     0.06928893   -0.01002481    0.03608583
     atom   66 type  1   force =    -0.01642115    0.02385058    0.02561621
     atom   67 type  1   force =    -0.01485954    0.01613807   -0.01449369
     atom   68 type  1   force =     0.02477932   -0.07033521   -0.03707878
     atom   69 type  1   force =    -0.03857747    0.05005117   -0.01820965
     atom   70 type  1   force =    -0.02698722    0.00426744    0.02657567
     atom   71 type  1   force =     0.02721349    0.00985880   -0.00021730
     atom   72 type  1   force =     0.05350289   -0.00189301   -0.06669572
     atom   73 type  1   force =    -0.03734811    0.02938656   -0.05980366
     atom   74 type  1   force =    -0.00984315    0.05040237   -0.00922040
     atom   75 type  1   force =     0.02019664   -0.00375676    0.01135373
     atom   76 type  1   force =    -0.12859214   -0.02370423   -0.05243875
     atom   77 type  1   force =    -0.00416654   -0.02622721    0.03514775
     atom   78 type  1   force =    -0.06227102   -0.02904947    0.08414254
     atom   79 type  1   force =    -0.06079460   -0.02649674   -0.00776910
     atom   80 type  1   force =     0.02389852   -0.01545232    0.01197606
     atom   81 type  2   force =     0.01091829   -0.00714755    0.00756314
     atom   82 type  2   force =    -0.03375078    0.00513528   -0.02178847
     atom   83 type  2   force =    -0.01203982   -0.00131881    0.01052031
     atom   84 type  2   force =    -0.03510690    0.00472998    0.02786909
     atom   85 type  2   force =     0.00277463   -0.01079097   -0.00978264
     atom   86 type  2   force =     0.00267696   -0.00312837   -0.00709041
     atom   87 type  2   force =    -0.01983933    0.00922054    0.00882889
     atom   88 type  2   force =     0.00304517    0.05269352   -0.03934942
     atom   89 type  2   force =     0.02018443   -0.01465365   -0.00117572
     atom   90 type  2   force =     0.00859566   -0.05200354    0.03388953
     atom   91 type  2   force =     0.01740376   -0.00683206    0.01571836
     atom   92 type  2   force =     0.00176186   -0.02447625    0.03127732
     atom   93 type  2   force =    -0.01957866    0.01736783    0.02243203
     atom   94 type  2   force =     0.02991021   -0.01309883   -0.02714822
     atom   95 type  2   force =     0.00423211    0.00810348    0.00191232
     atom   96 type  2   force =    -0.00315756    0.00440265    0.01984759
     atom   97 type  2   force =    -0.02463227   -0.03275978   -0.01424116
     atom   98 type  2   force =     0.01223619   -0.01436251   -0.03546894
     atom   99 type  2   force =     0.00989229   -0.01644779   -0.01773458
     atom  100 type  2   force =    -0.00556362    0.00777697    0.00659424
     atom  101 type  2   force =    -0.00879936   -0.00294261   -0.02249801
     atom  102 type  2   force =    -0.03636394   -0.04419600    0.00823302
     atom  103 type  2   force =     0.00046839   -0.00315415    0.01264581
     atom  104 type  2   force =    -0.02194136    0.00559896   -0.02058068
     atom  105 type  2   force =    -0.00826254   -0.00882121    0.04077296
     atom  106 type  2   force =    -0.00031676   -0.02023165    0.01982938
     atom  107 type  2   force =     0.04828794    0.01882876   -0.00286921
     atom  108 type  2   force =     0.00718621   -0.01372045   -0.00996072
     atom  109 type  2   force =     0.03333857    0.01491315    0.02174061
     atom  110 type  2   force =    -0.01871097    0.01416856   -0.00540951
     atom  111 type  2   force =    -0.02296106    0.03415547   -0.00665830
     atom  112 type  2   force =     0.00174402   -0.03222105   -0.01443479
     atom  113 type  2   force =    -0.01264623   -0.01775049   -0.00711122
     atom  114 type  2   force =     0.00342393    0.00541472    0.00345497
     atom  115 type  2   force =     0.01971259    0.03580937   -0.01460064
     atom  116 type  2   force =     0.01860731   -0.04273504    0.03576583
     atom  117 type  2   force =    -0.00975719   -0.02385472   -0.01312791
     atom  118 type  2   force =     0.01592275   -0.02769208   -0.04852261
     atom  119 type  2   force =    -0.00295721    0.02160612    0.02269204
     atom  120 type  2   force =    -0.00472276    0.00097631    0.02068505
     atom  121 type  2   force =     0.00358101    0.01632445    0.00094310
     atom  122 type  2   force =     0.04419341   -0.02853559    0.02184021
     atom  123 type  2   force =    -0.02784257    0.00647808    0.01511141
     atom  124 type  2   force =    -0.00696798    0.00006762   -0.01017992
     atom  125 type  2   force =    -0.00310888   -0.01306930    0.00018820
     atom  126 type  2   force =     0.00946419    0.01911961   -0.01152830
     atom  127 type  2   force =    -0.01961386   -0.00890819   -0.01404216
     atom  128 type  2   force =     0.01726123    0.00873102    0.03164686
     atom  129 type  2   force =     0.01306250    0.01072047    0.00470123
     atom  130 type  2   force =     0.00439785   -0.01836775   -0.01827220
     atom  131 type  2   force =     0.01803946    0.02158885    0.01340927
     atom  132 type  2   force =    -0.03393069   -0.03568007   -0.00271280
     atom  133 type  2   force =    -0.01186960    0.02038721    0.00269525
     atom  134 type  2   force =     0.01929970    0.01819690   -0.03628075
     atom  135 type  2   force =     0.01364610   -0.02431196    0.00906812
     atom  136 type  2   force =    -0.00964495   -0.00653312    0.01686283
     atom  137 type  2   force =    -0.02155899    0.00730216   -0.02018164
     atom  138 type  2   force =    -0.02378079    0.00062164   -0.01313033
     atom  139 type  2   force =     0.01042646   -0.01395400   -0.00687240
     atom  140 type  2   force =    -0.00519978   -0.00129217   -0.00599446
     atom  141 type  2   force =    -0.02723237   -0.02588922    0.00200093
     atom  142 type  2   force =    -0.00025149   -0.00423022    0.00604476
     atom  143 type  2   force =    -0.02977684    0.01118887   -0.03779701
     atom  144 type  2   force =    -0.01664743   -0.00646422   -0.01163024
     atom  145 type  2   force =    -0.04258374   -0.00366362    0.05576478
     atom  146 type  2   force =    -0.02398573    0.00186846   -0.00202842
     atom  147 type  2   force =     0.01622885   -0.01040364   -0.03882618
     atom  148 type  2   force =    -0.00358713   -0.00536192   -0.00426396
     atom  149 type  2   force =    -0.00379599   -0.01133144   -0.00690758
     atom  150 type  2   force =     0.00621861   -0.00435193    0.00038477
     atom  151 type  2   force =     0.02253474   -0.03323523   -0.01239084
     atom  152 type  2   force =    -0.03309801    0.03054673   -0.00264478
     atom  153 type  2   force =     0.02528030   -0.03542946    0.03495784
     atom  154 type  2   force =    -0.00266756   -0.00929968    0.00768576
     atom  155 type  2   force =    -0.00360534   -0.01650405   -0.00984858
     atom  156 type  2   force =     0.00483091    0.01404978    0.01444479
     atom  157 type  2   force =    -0.02125164    0.04040917    0.01238577
     atom  158 type  2   force =    -0.00368922    0.03511775    0.01485613
     atom  159 type  2   force =     0.01138800   -0.02542953   -0.00170123
     atom  160 type  2   force =    -0.01790765    0.00997279   -0.01006090
     atom  161 type  3   force =     0.04148312    0.01777863    0.02802178
     atom  162 type  3   force =    -0.02841096    0.01932091   -0.00121196
     atom  163 type  3   force =    -0.02964103   -0.02042926    0.03256638
     atom  164 type  3   force =     0.08407045   -0.02067836    0.00841734
     atom  165 type  3   force =    -0.01236358   -0.02590814    0.03471774
     atom  166 type  3   force =     0.00064948   -0.02586841   -0.00745160
     atom  167 type  3   force =    -0.05113072   -0.01866415   -0.03040455
     atom  168 type  3   force =     0.03609486    0.05436504   -0.00362628
     atom  169 type  3   force =    -0.04342754    0.04242168   -0.05037450
     atom  170 type  3   force =    -0.05335044    0.07529519   -0.06007644
     atom  171 type  3   force =     0.03057211   -0.00910018   -0.01520849
     atom  172 type  3   force =    -0.05809928    0.02630495   -0.02492752
     atom  173 type  3   force =     0.03389066    0.04056621   -0.03527964
     atom  174 type  3   force =    -0.04884440   -0.01460657    0.00638300
     atom  175 type  3   force =     0.02185100    0.01356630    0.01180260
     atom  176 type  3   force =     0.08716908    0.06595994   -0.03444191

     Total force =     0.735030     Total SCF correction =     0.000178


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=  -11.51
  -0.00010900  -0.00004244  -0.00001879        -16.03     -6.24     -2.76
  -0.00004244  -0.00005369  -0.00000696         -6.24     -7.90     -1.02
  -0.00001879  -0.00000696  -0.00007204         -2.76     -1.02    -10.60

 
     init_run     :    131.30s CPU    132.31s WALL (       1 calls)
     electrons    :   1395.36s CPU   1410.17s WALL (       1 calls)
     forces       :      6.97s CPU      7.01s WALL (       1 calls)
     stress       :      6.41s CPU      6.46s WALL (       1 calls)

     Called by init_run:
     wfcinit      :     15.41s CPU     15.88s WALL (       1 calls)
     potinit      :    112.15s CPU    112.64s WALL (       1 calls)

     Called by electrons:
     c_bands      :    336.87s CPU    346.87s WALL (      13 calls)
     sum_band     :     47.68s CPU     48.62s WALL (      13 calls)
     v_of_rho     :   1118.00s CPU   1121.91s WALL (      14 calls)
     mix_rho      :      0.94s CPU      1.31s WALL (      13 calls)

     Called by tsvdw:
     tsvdw_pair   :      0.02s CPU      0.02s WALL (       2 calls)
     tsvdw_rhotot :      0.23s CPU      0.52s WALL (      14 calls)
     tsvdw_screen :      6.20s CPU      6.46s WALL (       2 calls)
     tsvdw_veff   :      0.75s CPU      0.75s WALL (      14 calls)
     tsvdw_dveff  :     28.38s CPU     28.61s WALL (      14 calls)
     tsvdw_energy :   1076.11s CPU   1078.76s WALL (      14 calls)
     tsvdw_wfforc :      2.25s CPU      2.42s WALL (      14 calls)

     Called by c_bands:
     init_us_2    :      0.65s CPU      0.67s WALL (      27 calls)
     cegterg      :    336.41s CPU    346.40s WALL (      13 calls)

     Called by *egterg:
     h_psi        :    277.76s CPU    283.64s WALL (      58 calls)
     g_psi        :      0.52s CPU      0.52s WALL (      44 calls)
     cdiaghg      :      8.20s CPU      8.70s WALL (      57 calls)

     Called by h_psi:
     add_vuspsi   :      4.80s CPU      4.82s WALL (      58 calls)

     General routines
     calbec       :      3.97s CPU      3.98s WALL (      60 calls)
     fft          :      3.09s CPU      3.26s WALL (     161 calls)
     fftw         :    285.80s CPU    292.40s WALL (   22334 calls)
 
     Parallel routines
     fft_scatter  :     70.48s CPU     76.60s WALL (   22495 calls)
 
     PWSCF        : 25m40.10s CPU    25m56.04s WALL

 
   This run was terminated on:  18:36: 1  13Oct2018            

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