[Pw_forum] CuBTC open metal organic frameworks CONVERGENCE

Francesco Pelizza francesco.pelizza at strath.ac.uk
Mon Jan 23 12:22:24 CET 2017


Hello dear community,


Here in strathclyde some colleagues are using QE to relax and than study 
some MOF's.

The problem starts from the beginning, no convergence in the first SCF 
cycle before a fixed cell relaxation.


We took care of spin polarized calculation, switched to non polarized 
calculation and many other things, WFC from 50 to 80 Ry and RHO cutoffs 
10 times the WFC, with gamma sampling and 3 x 3 x 3.

Also checked the smearing, degauss values, nothing seemed to make the 
convergence better.

Here you can find some input files and output files.


We used ultrasoft pseudopotentials applying PBE and then vdW-DF functionals.


No success at all.


Please some of you have better experience of us in these systems to tell 
us what we do wrong?


BW

Francesco Pelizza and Chris Campbell


Strathclyde University

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&control
prefix= 'CuBTC_1', calculation= 'relax', pseudo_dir= './PseudoUsPBE', outdir= './temp0', restart_mode= 'from_scratch', forc_conv_thr= 1.0d-3, disk_io= 'high', tstress= .true., tprnfor= .true., etot_conv_thr= 1.0d-4, 
/
&system
ibrav= 14, celldm(1)= 35.2, celldm(2)= 1.0, celldm(3)= 1.0, celldm(4)= 0.5, celldm(5)= 0.5, celldm(6)= 0.5, nat= 156, ntyp= 4, ecutwfc= 50.0, ecutrho= 500.0, occupations= 'smearing', smearing= 'marzari-vanderbilt', degauss= 0.01, nspin= 2, starting_magnetization= 0, tot_magnetization= 0,
/
&electrons
conv_thr= 1.0d-8,
/
&ions
/
&cell
/
ATOMIC_SPECIES
C      12.0107         C.pbe-van_ak.UPF
H      1.00794         H.pbe-van_ak.UPF
O      15.9994         O.pbe-van_ak.UPF
Cu     63.5460         Cu.pbe-n-van_ak.UPF
ATOMIC_POSITIONS {angstrom}
Cu         5.2730098900        3.0445835701        8.6115019001
Cu         4.0404346649        2.3325941242        6.5980255901
Cu        14.5868969473        6.9978707960       -0.0002774486
Cu        13.3541100241        9.1337753203        0.0002774542
Cu        10.5500360761        0.0000094856        0.0004783132
Cu         8.0772280165        0.0001894546       -0.0002853832
Cu         9.3134418994       11.4684259395        6.5949605099
Cu         9.3139203841       10.0403410356        8.6143263266
Cu         5.2756078258        9.1363212540        0.0001691655
Cu         4.0380218634        6.9952836473        0.0000547697
Cu        13.3517642731        3.0452558714        8.6141823184
Cu        14.5890901545        2.3320458985        6.5949227410
O         22.1824761491        3.6519847401        9.3393693273
O         13.1122304155       16.7261096863        7.4749379707
O         24.1428518974       12.6175321663       13.2771931552
O         15.0715367812       10.0231372803        0.3280335570
O         19.7735381716       14.2005122325        0.3335235520
O         17.4798501284        5.0409466173       13.2787078250
O         26.5577175285       12.5492286224        7.4700957587
O         10.6972440269       11.2272300233        9.3364817059
O         14.2514858945       14.5946096734       13.2788363006
O         21.0384741102        8.0406023392        0.3282397384
O         23.0026074318       17.3862945594        9.3399802623
O         16.2152635275        2.9923432228        7.4700698518
O         16.2132194767       18.5168856321        7.7347970580
O         23.0007552751        4.1238210618        5.8693847584
O         21.0416462874       13.4640610431       14.8822420290
O         14.2529083070        6.9129224784        1.9310556571
O         13.1084738657        4.7808712689        7.7344925318
O         22.1827019856       17.8585990259        5.8734095382
O         15.0722428167       11.4904288450       14.8799461883
O         24.1476787125        8.8916873369        1.9306402320
O         26.5578696882        8.9607953583        7.7374723532
O         10.6964252019       10.2795841671        5.8735235921
O         19.7661509529        7.3082914458       14.8787772864
O         17.4896610850       16.4690736403        1.9293288745
O         15.0718925290       17.8570965982        5.8698965822
O         24.1424066194        4.7826676396        7.7344011165
O         13.1116393574        8.8912103753        1.9318423038
O         22.1830200033       11.4858169690       14.8812147776
O         17.4812283892        7.3085527160       14.8756682839
O         19.7745734985       16.4682055332        1.9306338546
O         10.6970005754        8.9598356354        7.7389312520
O         26.5574603663       10.2814651834        5.8727326148
O         23.0032832550        6.9139821379        1.9304349777
O         16.2162081090       13.4684308853       14.8812078491
O         14.2519150564        4.1226812052        5.8688282141
O         21.0392518755       18.5169201768        7.7390504834
O         21.0411438692        2.9922173210        7.4744831111
O         14.2539310179       17.3849439545        9.3399010226
O         16.2129476480        8.0449336151        0.3270268283
O         23.0016143830       14.5958329266       13.2780955819
O         24.1462339063       16.7280223664        7.4744612604
O         15.0716534495        3.6504319163        9.3356896976
O         22.1824186423       10.0186070824        0.3292797689
O         13.1069323046       12.6169984460       13.2787035146
O         10.6970150542       12.5478624123        7.4717122895
O         26.5581292349       11.2293147668        9.3353633046
O         17.4886115575       14.2009350962        0.3306475437
O         19.7647522721        5.0403038501       13.2799221923
C         19.8333795094        3.8316544082        9.3144745514
C         21.1168902676        3.4760900638        8.6553343961
C         19.8355059397        4.2990194372       10.6301644830
C         13.2352608289       15.2604908968        9.3149399624
C         24.0218856727       13.8675317744       11.2838880158
C         17.4204160613       10.0593661466        0.5056124779
C         18.6297995704       12.1492904647        0.5092333658
C         18.6237386996        4.5262667821       11.2856061121
C         25.2297804137       13.1729924853        9.3118884955
C         12.0265647666       13.1702066348        9.3127219873
C         13.2331561306       13.8648781465       11.2854971305
C         19.8348929524       10.0566277850        0.5069403444
C         24.0228844593       15.2643067358        9.3144003301
C         17.4188773281        3.8307330881        9.3120656830
C         17.4209834373       17.6776938607        5.8946931497
C         24.0196411735        6.2481212421        5.8942455445
C         19.8341543927       11.4497222801       14.7034931106
C         13.2327439336        7.6414198601        3.9252124517
C         13.2317161590        6.2446772337        5.8946550999
C         19.8354807041       17.6786707585        5.8971133889
C         17.4197295492       11.4524368692       14.7022568879
C         24.0217253191        7.6437099008        3.9237225531
C         25.2284000468        8.3383631295        5.8964135376
C         12.0248665745        8.3360400889        5.8971257580
C         18.6248409703        9.3598116836       14.6999393484
C         18.6306324125       16.9831094627        3.9236126966
C         13.5690088871       16.5499087895        8.6558595050
C         23.6869739919       13.6730882552       12.7184676603
C         16.1370374512        9.3195564622        0.3897893164
C         18.6308964563       13.6314641803        0.3948542245
C         18.6225959000        4.9104438805       12.7216130559
C         26.1784863876       12.2392241126        8.6505048181
C         11.0769631171       12.2372355230        8.6515782621
C         13.5662898068       13.6712483647       12.7211764612
C         21.1177197330        9.3145509899        0.3915768975
C         23.6880241096       16.5534725667        8.6546854238
C         16.1362071246        3.4753453779        8.6505022885
C         16.1374256815       18.0330069158        6.5539284759
C         23.6857094208        4.9587752512        6.5534021905
C         21.1175763679       12.1894423798       14.8194707996
C         13.5675740615        7.8357327612        2.4906007401
C         13.5666297356        4.9554739045        6.5542309901
C         21.1182499734       18.0338259917        6.5585684066
C         16.1369337693       12.1944861194       14.8177183961
C         23.6884790390        7.8373763368        2.4881038976
C         26.1778265966        9.2714796070        6.5575723635
C         11.0761305639        9.2697774368        6.5584513396
C         18.6238078030        7.8776662391       14.8144004143
C         18.6318730849       16.5988903960        2.4876519641
C         12.4314556961       14.3313272510        8.6515433805
C         24.8254673351       12.9338512067       10.6267478874
C         17.4180436862       11.4555547257        0.5105724752
C         19.8400543922       11.4529350932        0.5121390070
C         17.4134630850        4.2973711227       10.6280836622
C         24.8268403532       14.3351006828        8.6512319234
C         12.4289474103       12.9317140441       10.6283157559
C         13.6419170197       15.0281883787       10.6302982154
C         18.6268738951        9.3566007754        0.5078748142
C         23.6151039720       15.0318530141       10.6293421317
C         18.6268482628        3.6007387480        8.6508572765
C         18.6275123534       17.9086475069        6.5584142620
C         23.6130176603        6.4803473918        4.5788825553
C         18.6277010512       12.1525352430       14.7012168065
C         13.6394963616        6.4771114818        4.5797320587
C         12.4277793022        7.1738982068        6.5578514593
C         19.8408457878       17.2120886313        4.5811299140
C         17.4145784642       10.0561173815       14.6969563114
C         24.8259886702        8.5768222563        4.5808557847
C         24.8235362570        7.1772388034        6.5576697798
C         12.4291443184        8.5751605678        4.5822849057
C         19.8365920737       10.0535429531       14.6984927068
C         17.4188143079       17.2103581851        4.5789990077
H         20.7759534048        4.4526816633       11.1536425814
H         12.0941162971       14.5273524199        7.6366924464
H         25.1629887513       12.0411474998       11.1475676688
H         16.4774036241       12.0000543949        0.4810414331
H         20.7820417453       11.9950893559        0.4836583835
H         16.4713871804        4.4486150370       11.1494485179
H         25.1655336226       14.5320650700        7.6370199416
H         12.0889761492       12.0402896821       11.1497565253
H         14.2455456547       15.7655936298       11.1537584015
H         18.6254564348        8.2697781690        0.4760437984
H         23.0119239763       15.7698973238       11.1524620529
H         18.6278064129        3.2110190516        7.6358369510
H         18.6264269771       18.2983167735        7.5734762583
H         23.0093443514        5.7429475697        4.0554861296
H         18.6290950658       13.2393650326       14.7331321949
H         14.2426187284        5.7390227176        4.0566511044
H         12.0890161820        6.9770349846        7.5720728422
H         20.7829240468       17.0608844517        4.0598162881
H         16.4725905489        9.5139811379       14.7255487055
H         25.1659298197        9.4682583205        4.0594291517
H         25.1608476273        6.9812078164        7.5725426833
H         12.0916214257        9.4678522251        4.0614452682
H         20.7772544937        9.5091056009       14.7281016083
H         16.4783248596       17.0566842170        4.0555859057
K_POINTS {gamma}

-------------- next part --------------

     Program PWSCF v.6.0 (svn rev. 13079) starts on 18Jan2017 at 11:17: 2 

     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), running on    28 processors
     R & G space division:  proc/nbgrp/npool/nimage =      28
     Waiting for input...
     Reading input from standard input
Warning: card &CELL ignored
Warning: card / ignored

     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

     gamma-point specific algorithms are used

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min        1524     609    151               207968    52593    6571
     Max        1526     612    154               207980    52604    6580
     Sum       42697   17095   4267              5823241  1472685  184061



     bravais-lattice index     =           14
     lattice parameter (alat)  =      35.2000  a.u.
     unit-cell volume          =   30839.9022 (a.u.)^3
     number of atoms/cell      =          156
     number of atomic types    =            4
     number of electrons       =       732.00 (up: 366.00, down: 366.00)
     number of Kohn-Sham states=          439
     kinetic-energy cutoff     =      50.0000  Ry
     charge density cutoff     =     500.0000  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)
     nstep                     =           50


     celldm(1)=  35.200000  celldm(2)=   1.000000  celldm(3)=   1.000000
     celldm(4)=   0.500000  celldm(5)=   0.500000  celldm(6)=   0.500000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.500000   0.866025   0.000000 )  
               a(3) = (   0.500000   0.288675   0.816497 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000 -0.577350 -0.408248 )  
               b(2) = (  0.000000  1.154701 -0.408248 )  
               b(3) = (  0.000000  0.000000  1.224745 )  


     PseudoPot. # 1 for C  read from file:
     ./PseudoUsPBE/C.pbe-van_ak.UPF
     MD5 check sum: 208ba58bdb8fe35738797ed1568e775a
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  721 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with  8 coefficients,  rinner =    0.800   0.800   0.800


     PseudoPot. # 2 for H  read from file:
     ./PseudoUsPBE/H.pbe-van_ak.UPF
     MD5 check sum: 077eb6d537518a38cb46c6de387227b7
     Pseudo is Ultrasoft, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  615 points,  1 beta functions with: 
                l(1) =   0
     Q(r) pseudized with  8 coefficients,  rinner =    0.800

     PseudoPot. # 3 for O  read from file:
     ./PseudoUsPBE/O.pbe-van_ak.UPF
     MD5 check sum: 78c19812648e8988a0fe644b0f25305e
     Pseudo is Ultrasoft, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  737 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with  8 coefficients,  rinner =    0.800   0.800   0.800


     PseudoPot. # 4 for Cu read from file:
     ./PseudoUsPBE/Cu.pbe-n-van_ak.UPF
     MD5 check sum: f96b10b0f61dc418faf9c97f6ccca034
     Pseudo is Ultrasoft + core correction, Zval = 11.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  867 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    1.400   1.400   1.400
                                                       1.400   1.400

     atomic species   valence    mass     pseudopotential
        C              4.00    12.01070     C ( 1.00)
        H              1.00     1.00794     H ( 1.00)
        O              6.00    15.99940     O ( 1.00)
        Cu            11.00    63.54600     Cu( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        C            0.000
        H            0.000
        O            0.000
        Cu           0.000

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Cu  tau(   1) = (   0.2830837   0.1634497   0.4623119  )
         2           Cu  tau(   2) = (   0.2169124   0.1252263   0.3542177  )
         3           Cu  tau(   3) = (   0.7831034   0.3756835  -0.0000149  )
         4           Cu  tau(   4) = (   0.7169208   0.4903504   0.0000149  )
         5           Cu  tau(   5) = (   0.5663829   0.0000005   0.0000257  )
         6           Cu  tau(   6) = (   0.4336292   0.0000102  -0.0000153  )
         7           Cu  tau(   7) = (   0.4999959   0.6156871   0.3540531  )
         8           Cu  tau(   8) = (   0.5000216   0.5390197   0.4624636  )
         9           Cu  tau(   9) = (   0.2832231   0.4904871   0.0000091  )
        10           Cu  tau(  10) = (   0.2167828   0.3755446   0.0000029  )
        11           Cu  tau(  11) = (   0.7167948   0.1634858   0.4624558  )
        12           Cu  tau(  12) = (   0.7832212   0.1251968   0.3540511  )
        13           O   tau(  13) = (   1.1908751   0.1960583   0.5013878  )
        14           O   tau(  14) = (   0.7039354   0.8979479   0.4012950  )
        15           O   tau(  15) = (   1.2961187   0.6773773   0.7127914  )
        16           O   tau(  16) = (   0.8091215   0.5380961   0.0176106  )
        17           O   tau(  17) = (   1.0615503   0.7623602   0.0179053  )
        18           O   tau(  18) = (   0.9384128   0.2706252   0.7128728  )
        19           O   tau(  19) = (   1.4257617   0.6737104   0.4010351  )
        20           O   tau(  20) = (   0.5742858   0.6027384   0.5012328  )
        21           O   tau(  21) = (   0.7650967   0.7835175   0.7128797  )
        22           O   tau(  22) = (   1.1294589   0.4316630   0.0176217  )
        23           O   tau(  23) = (   1.2349042   0.9333902   0.5014206  )
        24           O   tau(  24) = (   0.8705229   0.1606451   0.4010337  )
        25           O   tau(  25) = (   0.8704132   0.9940864   0.4152457  )
        26           O   tau(  26) = (   1.2348048   0.2213890   0.3151003  )
        27           O   tau(  27) = (   1.1296292   0.7228235   0.7989591  )
        28           O   tau(  28) = (   0.7651731   0.3711230   0.1036695  )
        29           O   tau(  29) = (   0.7037337   0.2566630   0.4152293  )
        30           O   tau(  30) = (   1.1908873   0.9587461   0.3153163  )
        31           O   tau(  31) = (   0.8091594   0.6168683   0.7988359  )
        32           O   tau(  32) = (   1.2963778   0.4773538   0.1036472  )
        33           O   tau(  33) = (   1.4257699   0.4810639   0.4153893  )
        34           O   tau(  34) = (   0.5742419   0.5518636   0.3153225  )
        35           O   tau(  35) = (   1.0611538   0.3923486   0.7987731  )
        36           O   tau(  36) = (   0.9389395   0.8841488   0.1035768  )
        37           O   tau(  37) = (   0.8091406   0.9586654   0.3151278  )
        38           O   tau(  38) = (   1.2960948   0.2567594   0.4152244  )
        39           O   tau(  39) = (   0.7039036   0.4773282   0.1037117  )
        40           O   tau(  40) = (   1.1909043   0.6166207   0.7989040  )
        41           O   tau(  41) = (   0.9384868   0.3923626   0.7986062  )
        42           O   tau(  42) = (   1.0616059   0.8841022   0.1036469  )
        43           O   tau(  43) = (   0.5742728   0.4810124   0.4154676  )
        44           O   tau(  44) = (   1.4257479   0.5519646   0.3152800  )
        45           O   tau(  45) = (   1.2349405   0.3711799   0.1036362  )
        46           O   tau(  46) = (   0.8705736   0.7230581   0.7989036  )
        47           O   tau(  47) = (   0.7651198   0.2213278   0.3150704  )
        48           O   tau(  48) = (   1.1295007   0.9940883   0.4154740  )
        49           O   tau(  49) = (   1.1296023   0.1606384   0.4012706  )
        50           O   tau(  50) = (   0.7652280   0.9333177   0.5014163  )
        51           O   tau(  51) = (   0.8703986   0.4318955   0.0175566  )
        52           O   tau(  52) = (   1.2348509   0.7835832   0.7128399  )
        53           O   tau(  53) = (   1.2963003   0.8980506   0.4012695  )
        54           O   tau(  54) = (   0.8091278   0.1959749   0.5011902  )
        55           O   tau(  55) = (   1.1908721   0.5378529   0.0176775  )
        56           O   tau(  56) = (   0.7036509   0.6773486   0.7128725  )
        57           O   tau(  57) = (   0.5742735   0.6736370   0.4011219  )
        58           O   tau(  58) = (   1.4257838   0.6028503   0.5011727  )
        59           O   tau(  59) = (   0.9388831   0.7623829   0.0177509  )
        60           O   tau(  60) = (   1.0610787   0.2705907   0.7129380  )
        61           C   tau(  61) = (   1.0647629   0.2057039   0.5000513  )
        62           C   tau(  62) = (   1.1336687   0.1866153   0.4646651  )
        63           C   tau(  63) = (   1.0648771   0.2307946   0.5706846  )
        64           C   tau(  64) = (   0.7105403   0.8192656   0.5000763  )
        65           C   tau(  65) = (   1.2896246   0.7444840   0.6057801  )
        66           C   tau(  66) = (   0.9352220   0.5400411   0.0271440  )
        67           C   tau(  67) = (   1.0001483   0.6522395   0.0273384  )
        68           C   tau(  68) = (   0.9998229   0.2429944   0.6058723  )
        69           C   tau(  69) = (   1.3544709   0.7071974   0.4999125  )
        70           C   tau(  70) = (   0.6456510   0.7070478   0.4999572  )
        71           C   tau(  71) = (   0.7104273   0.7443416   0.6058664  )
        72           C   tau(  72) = (   1.0648442   0.5398941   0.0272153  )
        73           C   tau(  73) = (   1.2896782   0.8194704   0.5000473  )
        74           C   tau(  74) = (   0.9351394   0.2056544   0.4999220  )
        75           C   tau(  75) = (   0.9352525   0.9490341   0.3164590  )
        76           C   tau(  76) = (   1.2895041   0.3354329   0.3164349  )
        77           C   tau(  77) = (   1.0648045   0.6146829   0.7893629  )
        78           C   tau(  78) = (   0.7104052   0.4102327   0.2107266  )
        79           C   tau(  79) = (   0.7103500   0.3352480   0.3164569  )
        80           C   tau(  80) = (   1.0648757   0.9490865   0.3165889  )
        81           C   tau(  81) = (   0.9351852   0.6148287   0.7892966  )
        82           C   tau(  82) = (   1.2896160   0.4103556   0.2106466  )
        83           C   tau(  83) = (   1.3543968   0.4476484   0.3165513  )
        84           C   tau(  84) = (   0.6455598   0.4475237   0.3165896  )
        85           C   tau(  85) = (   0.9998821   0.5024852   0.7891721  )
        86           C   tau(  86) = (   1.0001930   0.9117451   0.2106407  )
        87           C   tau(  87) = (   0.7284577   0.8884885   0.4646933  )
        88           C   tau(  88) = (   1.2716447   0.7340452   0.6827960  )
        89           C   tau(  89) = (   0.8663233   0.5003241   0.0209260  )
        90           C   tau(  90) = (   1.0002072   0.7318106   0.0211979  )
        91           C   tau(  91) = (   0.9997615   0.2636192   0.6829649  )
        92           C   tau(  92) = (   1.4054026   0.6570677   0.4644058  )
        93           C   tau(  93) = (   0.5946712   0.6569609   0.4644635  )
        94           C   tau(  94) = (   0.7283117   0.7339465   0.6829415  )
        95           C   tau(  95) = (   1.1337133   0.5000554   0.0210220  )
        96           C   tau(  96) = (   1.2717011   0.8886798   0.4646303  )
        97           C   tau(  97) = (   0.8662788   0.1865753   0.4644057  )
        98           C   tau(  98) = (   0.8663442   0.9681092   0.3518503  )
        99           C   tau(  99) = (   1.2715768   0.2662138   0.3518220  )
       100           C   tau( 100) = (   1.1337056   0.6543951   0.7955892  )
       101           C   tau( 101) = (   0.7283807   0.4206645   0.1337089  )
       102           C   tau( 102) = (   0.7283300   0.2660366   0.3518665  )
       103           C   tau( 103) = (   1.1337417   0.9681532   0.3520994  )
       104           C   tau( 104) = (   0.8663178   0.6546659   0.7954952  )
       105           C   tau( 105) = (   1.2717255   0.4207527   0.1335749  )
       106           C   tau( 106) = (   1.4053671   0.4977431   0.3520459  )
       107           C   tau( 107) = (   0.5946265   0.4976517   0.3520931  )
       108           C   tau( 108) = (   0.9998266   0.4229157   0.7953170  )
       109           C   tau( 109) = (   1.0002596   0.8911181   0.1335506  )
       110           C   tau( 110) = (   0.6673877   0.7693831   0.4644616  )
       111           C   tau( 111) = (   1.3327652   0.6943590   0.5705012  )
       112           C   tau( 112) = (   0.9350947   0.6149961   0.0274103  )
       113           C   tau( 113) = (   1.0651213   0.6148554   0.0274944  )
       114           C   tau( 114) = (   0.9348488   0.2307061   0.5705729  )
       115           C   tau( 115) = (   1.3328389   0.7695856   0.4644449  )
       116           C   tau( 116) = (   0.6672530   0.6942443   0.5705854  )
       117           C   tau( 117) = (   0.7323718   0.8067943   0.5706918  )
       118           C   tau( 118) = (   0.9999912   0.5023129   0.0272655  )
       119           C   tau( 119) = (   1.2677863   0.8069911   0.5706405  )
       120           C   tau( 120) = (   0.9999898   0.1933071   0.4644247  )
       121           C   tau( 121) = (   1.0000255   0.9614329   0.3520911  )
       122           C   tau( 122) = (   1.2676743   0.3479001   0.2458191  )
       123           C   tau( 123) = (   1.0000356   0.6524137   0.7892407  )
       124           C   tau( 124) = (   0.7322418   0.3477263   0.2458648  )
       125           C   tau( 125) = (   0.6671903   0.3851336   0.3520609  )
       126           C   tau( 126) = (   1.0651638   0.9240379   0.2459398  )
       127           C   tau( 127) = (   0.9349086   0.5398667   0.7890120  )
       128           C   tau( 128) = (   1.3327932   0.4604501   0.2459251  )
       129           C   tau( 129) = (   1.3326615   0.3853129   0.3520511  )
       130           C   tau( 130) = (   0.6672636   0.4603609   0.2460018  )
       131           C   tau( 131) = (   1.0649354   0.5397285   0.7890945  )
       132           C   tau( 132) = (   0.9351360   0.9239450   0.2458254  )
       133           H   tau( 133) = (   1.1153654   0.2390440   0.5987878  )
       134           H   tau( 134) = (   0.6492775   0.7799067   0.4099789  )
       135           H   tau( 135) = (   1.3508852   0.6464338   0.5984616  )
       136           H   tau( 136) = (   0.8845960   0.6442277   0.0258249  )
       137           H   tau( 137) = (   1.1156923   0.6439612   0.0259654  )
       138           H   tau( 138) = (   0.8842730   0.2388257   0.5985626  )
       139           H   tau( 139) = (   1.3510218   0.7801597   0.4099965  )
       140           H   tau( 140) = (   0.6490015   0.6463878   0.5985792  )
       141           H   tau( 141) = (   0.7647778   0.8463822   0.5987940  )
       142           H   tau( 142) = (   0.9999151   0.4439664   0.0255566  )
       143           H   tau( 143) = (   1.2354044   0.8466133   0.5987244  )
       144           H   tau( 144) = (   1.0000413   0.1723848   0.4099330  )
       145           H   tau( 145) = (   0.9999672   0.9823525   0.4065851  )
       146           H   tau( 146) = (   1.2352659   0.3083124   0.2177204  )
       147           H   tau( 147) = (   1.0001104   0.7107606   0.7909541  )
       148           H   tau( 148) = (   0.7646207   0.3081017   0.2177829  )
       149           H   tau( 149) = (   0.6490037   0.3745649   0.4065098  )
       150           H   tau( 150) = (   1.1157396   0.9159204   0.2179529  )
       151           H   tau( 151) = (   0.8843376   0.5107619   0.7905470  )
       152           H   tau( 152) = (   1.3510430   0.5083072   0.2179321  )
       153           H   tau( 153) = (   1.3507702   0.3747889   0.4065350  )
       154           H   tau( 154) = (   0.6491436   0.5082854   0.2180403  )
       155           H   tau( 155) = (   1.1154352   0.5105002   0.7906840  )
       156           H   tau( 156) = (   0.8846455   0.9156949   0.2177258  )

     number of k points=     1  Marzari-Vanderbilt smearing, width (Ry)=  0.0100
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   1.0000000

     Dense  grid:  2911621 G-vectors     FFT dimensions: ( 256, 256, 256)

     Smooth grid:   736343 G-vectors     FFT dimensions: ( 160, 160, 160)

     Estimated max dynamical RAM per process >     406.20Mb

     Estimated total allocated dynamical RAM >   11373.62Mb
     Generating pointlists ...
     new r_m :   0.0241 (alat units)  0.8475 (a.u.) for type    1
     new r_m :   0.0241 (alat units)  0.8475 (a.u.) for type    2
     new r_m :   0.0283 (alat units)  0.9961 (a.u.) for type    3
     new r_m :   0.0434 (alat units)  1.5282 (a.u.) for type    4

     Initial potential from superposition of free atoms
     Check: negative starting charge=(component1):   -0.000680
     Check: negative starting charge=(component2):   -0.000680

     starting charge  731.85490, renormalised to  732.00000

     negative rho (up, down):  6.802E-04 6.802E-04
     Starting wfc are  612 randomized atomic wfcs

     total cpu time spent up to now is      338.1 secs

     per-process dynamical memory:   319.5 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

     negative rho (up, down):  5.234E-03 5.231E-03

     total cpu time spent up to now is     1169.2 secs

     total energy              =   -3836.75533921 Ry
     Harris-Foulkes estimate   =   -3851.50021290 Ry
     estimated scf accuracy    <      21.25426537 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.08 Bohr mag/cell

     iteration #  2     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.90E-03,  avg # of iterations =  5.0

     negative rho (up, down):  5.925E-03 5.923E-03

     total cpu time spent up to now is     2109.8 secs

     total energy              =   -3837.44078014 Ry
     Harris-Foulkes estimate   =   -3853.08957695 Ry
     estimated scf accuracy    <      33.33815492 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.03 Bohr mag/cell

     iteration #  3     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.90E-03,  avg # of iterations =  4.0

     negative rho (up, down):  7.806E-03 7.804E-03

     total cpu time spent up to now is     2817.0 secs

     total energy              =   -3839.24924488 Ry
     Harris-Foulkes estimate   =   -3846.82977680 Ry
     estimated scf accuracy    <      34.71922778 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.04 Bohr mag/cell

     iteration #  4     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.90E-03,  avg # of iterations =  3.5

     negative rho (up, down):  8.865E-03 8.864E-03

     total cpu time spent up to now is     3385.2 secs

     total energy              =   -3837.70556872 Ry
     Harris-Foulkes estimate   =   -3848.97401016 Ry
     estimated scf accuracy    <     143.07791367 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.04 Bohr mag/cell

     iteration #  5     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.90E-03,  avg # of iterations =  3.0

     negative rho (up, down):  8.983E-03 8.981E-03

     total cpu time spent up to now is     3931.2 secs

     total energy              =   -3842.13328807 Ry
     Harris-Foulkes estimate   =   -3847.36477042 Ry
     estimated scf accuracy    <      56.90045859 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.03 Bohr mag/cell

     iteration #  6     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.90E-03,  avg # of iterations =  2.0

     negative rho (up, down):  9.308E-03 9.309E-03

     total cpu time spent up to now is     4470.7 secs

     total energy              =   -3844.16561888 Ry
     Harris-Foulkes estimate   =   -3846.40651934 Ry
     estimated scf accuracy    <      12.44117733 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.04 Bohr mag/cell

     iteration #  7     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.70E-03,  avg # of iterations =  2.0

     negative rho (up, down):  1.010E-02 1.010E-02

     total cpu time spent up to now is     5000.3 secs

     total energy              =   -3844.84347390 Ry
     Harris-Foulkes estimate   =   -3846.34387350 Ry
     estimated scf accuracy    <       8.86249665 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.03 Bohr mag/cell

     iteration #  8     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.21E-03,  avg # of iterations =  1.5

     negative rho (up, down):  1.027E-02 1.027E-02

     total cpu time spent up to now is     5513.3 secs

     total energy              =   -3844.89505519 Ry
     Harris-Foulkes estimate   =   -3845.45064987 Ry
     estimated scf accuracy    <       5.45810239 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.03 Bohr mag/cell

     iteration #  9     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.46E-04,  avg # of iterations =  1.0

     negative rho (up, down):  1.067E-02 1.067E-02

     total cpu time spent up to now is     6018.9 secs

     total energy              =   -3844.99758176 Ry
     Harris-Foulkes estimate   =   -3845.35199768 Ry
     estimated scf accuracy    <       3.91169436 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.03 Bohr mag/cell

     iteration # 10     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.34E-04,  avg # of iterations =  1.0

     negative rho (up, down):  1.092E-02 1.091E-02

     total cpu time spent up to now is     6512.9 secs

     total energy              =   -3845.03893739 Ry
     Harris-Foulkes estimate   =   -3845.18644408 Ry
     estimated scf accuracy    <       1.78978447 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.02 Bohr mag/cell

     iteration # 11     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.45E-04,  avg # of iterations =  2.0

     negative rho (up, down):  1.150E-02 1.150E-02

     total cpu time spent up to now is     7031.5 secs

     total energy              =   -3844.95257692 Ry
     Harris-Foulkes estimate   =   -3845.22082638 Ry
     estimated scf accuracy    <       3.87752737 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.02 Bohr mag/cell

     iteration # 12     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.45E-04,  avg # of iterations =  1.0

     negative rho (up, down):  1.266E-02 1.266E-02

     total cpu time spent up to now is     7543.5 secs

     total energy              =   -3844.92812869 Ry
     Harris-Foulkes estimate   =   -3845.10045978 Ry
     estimated scf accuracy    <       0.72252330 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.02 Bohr mag/cell

     iteration # 13     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.87E-05,  avg # of iterations = 12.5

     negative rho (up, down):  1.284E-02 1.284E-02

     total cpu time spent up to now is     8267.5 secs

     total energy              =   -3844.63372921 Ry
     Harris-Foulkes estimate   =   -3845.37942500 Ry
     estimated scf accuracy    <       6.50311066 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 14     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.87E-05,  avg # of iterations =  9.5

     negative rho (up, down):  1.259E-02 1.259E-02

     total cpu time spent up to now is     8937.4 secs

     total energy              =   -3843.96163966 Ry
     Harris-Foulkes estimate   =   -3845.64175039 Ry
     estimated scf accuracy    <      27.56980867 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.02 Bohr mag/cell

     iteration # 15     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.87E-05,  avg # of iterations =  8.5

     negative rho (up, down):  1.233E-02 1.233E-02

     total cpu time spent up to now is     9578.1 secs

     total energy              =   -3844.79537882 Ry
     Harris-Foulkes estimate   =   -3845.29560632 Ry
     estimated scf accuracy    <       6.57781300 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 16     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.87E-05,  avg # of iterations =  6.0

     negative rho (up, down):  1.228E-02 1.228E-02

     total cpu time spent up to now is    10159.6 secs

     total energy              =   -3844.87949961 Ry
     Harris-Foulkes estimate   =   -3845.24986170 Ry
     estimated scf accuracy    <       4.56827077 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 17     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.87E-05,  avg # of iterations =  8.0

     negative rho (up, down):  1.242E-02 1.242E-02

     total cpu time spent up to now is    10697.8 secs

     total energy              =   -3845.01244192 Ry
     Harris-Foulkes estimate   =   -3845.06541794 Ry
     estimated scf accuracy    <       0.63746671 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 18     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.71E-05,  avg # of iterations =  2.0

     negative rho (up, down):  1.260E-02 1.260E-02

     total cpu time spent up to now is    11212.7 secs

     total energy              =   -3845.01081631 Ry
     Harris-Foulkes estimate   =   -3845.08033652 Ry
     estimated scf accuracy    <       1.33305872 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 19     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.71E-05,  avg # of iterations =  1.0

     negative rho (up, down):  1.272E-02 1.272E-02

     total cpu time spent up to now is    11710.7 secs

     total energy              =   -3845.02723937 Ry
     Harris-Foulkes estimate   =   -3845.04082838 Ry
     estimated scf accuracy    <       0.10494967 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 20     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.43E-05,  avg # of iterations = 13.0

     negative rho (up, down):  1.272E-02 1.272E-02

     total cpu time spent up to now is    12348.5 secs

     total energy              =   -3845.00348275 Ry
     Harris-Foulkes estimate   =   -3845.08354083 Ry
     estimated scf accuracy    <       1.06399112 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 21     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.43E-05,  avg # of iterations =  8.5

     negative rho (up, down):  1.282E-02 1.282E-02

     total cpu time spent up to now is    12915.1 secs

     total energy              =   -3845.02403736 Ry
     Harris-Foulkes estimate   =   -3845.04148287 Ry
     estimated scf accuracy    <       0.21373081 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 22     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.43E-05,  avg # of iterations =  9.0

     negative rho (up, down):  1.277E-02 1.277E-02

     total cpu time spent up to now is    13545.0 secs

     total energy              =   -3844.93684182 Ry
     Harris-Foulkes estimate   =   -3845.15623066 Ry
     estimated scf accuracy    <       3.78686639 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 23     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.43E-05,  avg # of iterations =  9.0

     negative rho (up, down):  1.281E-02 1.281E-02

     total cpu time spent up to now is    14185.2 secs

     total energy              =   -3844.98412177 Ry
     Harris-Foulkes estimate   =   -3845.05614666 Ry
     estimated scf accuracy    <       0.86214227 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 24     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.43E-05,  avg # of iterations =  9.5

     negative rho (up, down):  1.278E-02 1.278E-02

     total cpu time spent up to now is    14818.7 secs

     total energy              =   -3844.92095234 Ry
     Harris-Foulkes estimate   =   -3845.19926585 Ry
     estimated scf accuracy    <       3.66680604 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 25     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.43E-05,  avg # of iterations =  9.0

     negative rho (up, down):  1.271E-02 1.271E-02

     total cpu time spent up to now is    15499.1 secs

     total energy              =   -3844.94382229 Ry
     Harris-Foulkes estimate   =   -3845.12582516 Ry
     estimated scf accuracy    <       3.07088423 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 26     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.43E-05,  avg # of iterations =  8.0

     negative rho (up, down):  1.278E-02 1.278E-02

     total cpu time spent up to now is    16078.3 secs

     total energy              =   -3845.01964922 Ry
     Harris-Foulkes estimate   =   -3845.04550627 Ry
     estimated scf accuracy    <       0.48771651 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 27     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.43E-05,  avg # of iterations =  2.0

     negative rho (up, down):  1.279E-02 1.279E-02

     total cpu time spent up to now is    16599.4 secs

     total energy              =   -3845.01290596 Ry
     Harris-Foulkes estimate   =   -3845.05375763 Ry
     estimated scf accuracy    <       0.85067163 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 28     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.43E-05,  avg # of iterations =  1.0

     negative rho (up, down):  1.284E-02 1.284E-02

     total cpu time spent up to now is    17105.5 secs

     total energy              =   -3845.02553255 Ry
     Harris-Foulkes estimate   =   -3845.03472370 Ry
     estimated scf accuracy    <       0.07602082 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 29     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  5.0

     negative rho (up, down):  1.286E-02 1.285E-02

     total cpu time spent up to now is    17659.7 secs

     total energy              =   -3844.99654720 Ry
     Harris-Foulkes estimate   =   -3845.08339874 Ry
     estimated scf accuracy    <       1.58512816 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 30     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 11.0

     negative rho (up, down):  1.287E-02 1.287E-02

     total cpu time spent up to now is    18230.3 secs

     total energy              =   -3845.02294822 Ry
     Harris-Foulkes estimate   =   -3845.04209988 Ry
     estimated scf accuracy    <       0.40514633 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 31     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 11.0

     negative rho (up, down):  1.283E-02 1.283E-02

     total cpu time spent up to now is    18828.3 secs

     total energy              =   -3844.99854828 Ry
     Harris-Foulkes estimate   =   -3845.07690044 Ry
     estimated scf accuracy    <       1.43824359 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 32     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  7.5

     negative rho (up, down):  1.286E-02 1.286E-02

     total cpu time spent up to now is    19396.7 secs

     total energy              =   -3845.02265386 Ry
     Harris-Foulkes estimate   =   -3845.04310460 Ry
     estimated scf accuracy    <       0.40879814 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 33     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  2.0

     negative rho (up, down):  1.287E-02 1.287E-02

     total cpu time spent up to now is    19910.1 secs

     total energy              =   -3845.02035205 Ry
     Harris-Foulkes estimate   =   -3845.04372624 Ry
     estimated scf accuracy    <       0.51848019 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 34     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  1.0

     negative rho (up, down):  1.288E-02 1.287E-02

     total cpu time spent up to now is    20412.9 secs

     total energy              =   -3845.02620278 Ry
     Harris-Foulkes estimate   =   -3845.03494518 Ry
     estimated scf accuracy    <       0.10067065 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.02 Bohr mag/cell

     iteration # 35     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 10.0

     negative rho (up, down):  1.279E-02 1.279E-02

     total cpu time spent up to now is    21011.2 secs

     total energy              =   -3844.97159388 Ry
     Harris-Foulkes estimate   =   -3845.12840376 Ry
     estimated scf accuracy    <       2.80124640 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 36     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 11.0

     negative rho (up, down):  1.275E-02 1.275E-02

     total cpu time spent up to now is    21694.4 secs

     total energy              =   -3844.98045978 Ry
     Harris-Foulkes estimate   =   -3845.10454270 Ry
     estimated scf accuracy    <       2.42960678 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 37     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  9.5

     negative rho (up, down):  1.277E-02 1.277E-02

     total cpu time spent up to now is    22319.5 secs

     total energy              =   -3844.98655851 Ry
     Harris-Foulkes estimate   =   -3845.07262067 Ry
     estimated scf accuracy    <       1.66468618 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 38     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 13.0

     negative rho (up, down):  1.275E-02 1.275E-02

     total cpu time spent up to now is    23039.4 secs

     total energy              =   -3844.94299499 Ry
     Harris-Foulkes estimate   =   -3845.19054514 Ry
     estimated scf accuracy    <       3.61820689 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 39     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 10.0

     negative rho (up, down):  1.282E-02 1.282E-02

     total cpu time spent up to now is    23704.1 secs

     total energy              =   -3845.02363948 Ry
     Harris-Foulkes estimate   =   -3845.04096478 Ry
     estimated scf accuracy    <       0.22845433 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.02 Bohr mag/cell

     iteration # 40     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  1.0

     negative rho (up, down):  1.287E-02 1.287E-02

     total cpu time spent up to now is    24196.2 secs

     total energy              =   -3845.02384232 Ry
     Harris-Foulkes estimate   =   -3845.04118907 Ry
     estimated scf accuracy    <       0.29301739 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.02 Bohr mag/cell

     iteration # 41     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  4.0

     negative rho (up, down):  1.287E-02 1.287E-02

     total cpu time spent up to now is    24728.1 secs

     total energy              =   -3845.00708643 Ry
     Harris-Foulkes estimate   =   -3845.06114274 Ry
     estimated scf accuracy    <       0.97275157 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.02 Bohr mag/cell

     iteration # 42     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 10.0

     negative rho (up, down):  1.281E-02 1.281E-02

     total cpu time spent up to now is    25371.0 secs

     total energy              =   -3844.97081658 Ry
     Harris-Foulkes estimate   =   -3845.14255794 Ry
     estimated scf accuracy    <       2.77735041 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 43     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  9.0

     negative rho (up, down):  1.286E-02 1.286E-02

     total cpu time spent up to now is    26010.7 secs

     total energy              =   -3844.95414405 Ry
     Harris-Foulkes estimate   =   -3845.09838922 Ry
     estimated scf accuracy    <       2.20031716 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 44     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  9.0

     negative rho (up, down):  1.281E-02 1.281E-02

     total cpu time spent up to now is    26774.3 secs

     total energy              =   -3844.87744956 Ry
     Harris-Foulkes estimate   =   -3845.38785572 Ry
     estimated scf accuracy    <       5.83941374 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 45     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  9.0

     negative rho (up, down):  1.275E-02 1.275E-02

     total cpu time spent up to now is    27507.1 secs

     total energy              =   -3844.99139151 Ry
     Harris-Foulkes estimate   =   -3845.06998393 Ry
     estimated scf accuracy    <       1.58461391 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.02 Bohr mag/cell

     iteration # 46     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 11.5

     negative rho (up, down):  1.275E-02 1.275E-02

     total cpu time spent up to now is    28117.5 secs

     total energy              =   -3844.97881462 Ry
     Harris-Foulkes estimate   =   -3845.09443683 Ry
     estimated scf accuracy    <       2.34908933 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.02 Bohr mag/cell

     iteration # 47     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 10.0

     negative rho (up, down):  1.277E-02 1.277E-02

     total cpu time spent up to now is    28731.3 secs

     total energy              =   -3844.99571197 Ry
     Harris-Foulkes estimate   =   -3845.06486724 Ry
     estimated scf accuracy    <       1.40979289 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.03 Bohr mag/cell

     iteration # 48     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 10.0

     negative rho (up, down):  1.284E-02 1.284E-02

     total cpu time spent up to now is    29293.0 secs

     total energy              =   -3844.99556529 Ry
     Harris-Foulkes estimate   =   -3845.04584790 Ry
     estimated scf accuracy    <       0.59848611 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.03 Bohr mag/cell

     iteration # 49     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 11.0

     negative rho (up, down):  1.279E-02 1.279E-02

     total cpu time spent up to now is    30105.5 secs

     total energy              =   -3844.87957596 Ry
     Harris-Foulkes estimate   =   -3845.32378630 Ry
     estimated scf accuracy    <       4.44333525 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 50     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  9.0

     negative rho (up, down):  1.270E-02 1.270E-02

     total cpu time spent up to now is    30961.6 secs

     total energy              =   -3844.73196957 Ry
     Harris-Foulkes estimate   =   -3845.37640541 Ry
     estimated scf accuracy    <       8.79693075 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.03 Bohr mag/cell

     iteration # 51     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  8.0

     negative rho (up, down):  1.275E-02 1.275E-02

     total cpu time spent up to now is    31808.2 secs

     total energy              =   -3844.87884952 Ry
     Harris-Foulkes estimate   =   -3845.27574740 Ry
     estimated scf accuracy    <       5.43922580 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 52     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 10.0

     negative rho (up, down):  1.273E-02 1.273E-02

     total cpu time spent up to now is    32614.7 secs

     total energy              =   -3844.92992138 Ry
     Harris-Foulkes estimate   =   -3845.21774694 Ry
     estimated scf accuracy    <       3.32890279 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.02 Bohr mag/cell

     iteration # 53     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  8.0

     negative rho (up, down):  1.281E-02 1.281E-02

     total cpu time spent up to now is    33448.9 secs

     total energy              =   -3844.89546250 Ry
     Harris-Foulkes estimate   =   -3845.40718135 Ry
     estimated scf accuracy    <       5.71224675 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 54     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  9.0

     negative rho (up, down):  1.285E-02 1.285E-02

     total cpu time spent up to now is    34182.4 secs

     total energy              =   -3844.99142565 Ry
     Harris-Foulkes estimate   =   -3845.07565855 Ry
     estimated scf accuracy    <       1.36529396 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.03 Bohr mag/cell

     iteration # 55     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 11.0

     negative rho (up, down):  1.275E-02 1.275E-02

     total cpu time spent up to now is    34939.8 secs

     total energy              =   -3844.82912306 Ry
     Harris-Foulkes estimate   =   -3845.30553704 Ry
     estimated scf accuracy    <       6.34459598 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.03 Bohr mag/cell

     iteration # 56     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  8.0

     negative rho (up, down):  1.277E-02 1.277E-02

     total cpu time spent up to now is    35724.1 secs

     total energy              =   -3844.92156801 Ry
     Harris-Foulkes estimate   =   -3845.22756304 Ry
     estimated scf accuracy    <       3.32688549 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.03 Bohr mag/cell

     iteration # 57     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  9.0

     negative rho (up, down):  1.263E-02 1.263E-02

     total cpu time spent up to now is    36632.8 secs

     total energy              =   -3843.74190002 Ry
     Harris-Foulkes estimate   =   -3845.66192411 Ry
     estimated scf accuracy    <      43.18634127 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.03 Bohr mag/cell

     iteration # 58     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  8.0

     negative rho (up, down):  1.274E-02 1.274E-02

     total cpu time spent up to now is    37616.3 secs

     total energy              =   -3843.00420153 Ry
     Harris-Foulkes estimate   =   -3847.04076238 Ry
     estimated scf accuracy    <      80.21266899 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 59     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  8.0

     negative rho (up, down):  1.277E-02 1.277E-02

     total cpu time spent up to now is    38286.2 secs

     total energy              =   -3844.92466595 Ry
     Harris-Foulkes estimate   =   -3845.26773215 Ry
     estimated scf accuracy    <       3.95025687 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 60     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 10.0

     negative rho (up, down):  1.278E-02 1.278E-02

     total cpu time spent up to now is    38926.5 secs

     total energy              =   -3844.70295351 Ry
     Harris-Foulkes estimate   =   -3845.35934448 Ry
     estimated scf accuracy    <       9.44175714 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 61     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  8.0

     negative rho (up, down):  1.274E-02 1.274E-02

     total cpu time spent up to now is    39795.9 secs

     total energy              =   -3844.82239257 Ry
     Harris-Foulkes estimate   =   -3845.21669017 Ry
     estimated scf accuracy    <       3.80452689 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 62     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  8.0

     negative rho (up, down):  1.260E-02 1.260E-02

     total cpu time spent up to now is    40838.8 secs

     total energy              =   -3843.51968236 Ry
     Harris-Foulkes estimate   =   -3846.34324796 Ry
     estimated scf accuracy    <      68.49475460 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 63     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  7.0

     negative rho (up, down):  1.264E-02 1.264E-02

     total cpu time spent up to now is    41779.7 secs

     total energy              =   -3844.70016525 Ry
     Harris-Foulkes estimate   =   -3845.27192370 Ry
     estimated scf accuracy    <       4.47836449 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.02 Bohr mag/cell

     iteration # 64     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  8.0

     negative rho (up, down):  1.268E-02 1.268E-02

     total cpu time spent up to now is    43057.8 secs

     total energy              =   -3843.64545999 Ry
     Harris-Foulkes estimate   =   -3846.76657637 Ry
     estimated scf accuracy    <      40.57925157 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.02 Bohr mag/cell

     iteration # 65     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  8.0

     negative rho (up, down):  1.257E-02 1.257E-02

     total cpu time spent up to now is    44172.5 secs

     total energy              =   -3844.67477202 Ry
     Harris-Foulkes estimate   =   -3845.48463778 Ry
     estimated scf accuracy    <       6.11290056 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 66     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  9.0

     negative rho (up, down):  1.257E-02 1.257E-02

     total cpu time spent up to now is    45270.0 secs

     total energy              =   -3843.17747821 Ry
     Harris-Foulkes estimate   =   -3847.60556324 Ry
     estimated scf accuracy    <      79.86208291 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 67     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  8.0

     negative rho (up, down):  1.270E-02 1.270E-02

     total cpu time spent up to now is    46392.5 secs

     total energy              =   -3843.26099105 Ry
     Harris-Foulkes estimate   =   -3846.80107884 Ry
     estimated scf accuracy    <      77.01538735 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 68     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  7.0

     negative rho (up, down):  1.269E-02 1.269E-02

     total cpu time spent up to now is    47369.3 secs

     total energy              =   -3844.80424874 Ry
     Harris-Foulkes estimate   =   -3845.36063487 Ry
     estimated scf accuracy    <       5.75693031 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 69     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  8.0

     negative rho (up, down):  1.277E-02 1.277E-02

     total cpu time spent up to now is    48327.3 secs

     total energy              =   -3844.71752515 Ry
     Harris-Foulkes estimate   =   -3845.48484122 Ry
     estimated scf accuracy    <       5.95571706 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 70     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  9.0

     negative rho (up, down):  1.260E-02 1.260E-02

     total cpu time spent up to now is    49430.5 secs

     total energy              =   -3842.98654861 Ry
     Harris-Foulkes estimate   =   -3846.63607480 Ry
     estimated scf accuracy    <      67.36913968 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 71     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  8.0

     negative rho (up, down):  1.282E-02 1.282E-02

     total cpu time spent up to now is    50745.6 secs

     total energy              =   -3842.57383683 Ry
     Harris-Foulkes estimate   =   -3847.88067916 Ry
     estimated scf accuracy    <      84.71392037 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 72     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  8.0

     negative rho (up, down):  1.270E-02 1.270E-02

     total cpu time spent up to now is    51842.4 secs

     total energy              =   -3844.61075825 Ry
     Harris-Foulkes estimate   =   -3845.62672722 Ry
     estimated scf accuracy    <       6.70987955 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 73     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  9.0

     negative rho (up, down):  1.265E-02 1.265E-02

     total cpu time spent up to now is    53154.9 secs

     total energy              =   -3842.93132682 Ry
     Harris-Foulkes estimate   =   -3847.17264011 Ry
     estimated scf accuracy    <      56.73046248 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 74     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  8.0

     negative rho (up, down):  1.266E-02 1.266E-02

     total cpu time spent up to now is    54317.2 secs

     total energy              =   -3842.97919377 Ry
     Harris-Foulkes estimate   =   -3848.25468838 Ry
     estimated scf accuracy    <      86.71081988 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 75     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  8.0

     negative rho (up, down):  1.257E-02 1.257E-02

     total cpu time spent up to now is    55533.4 secs

     total energy              =   -3843.15194021 Ry
     Harris-Foulkes estimate   =   -3846.90801515 Ry
     estimated scf accuracy    <      72.42437220 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 76     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  8.0

     negative rho (up, down):  1.274E-02 1.274E-02

     total cpu time spent up to now is    56563.3 secs

     total energy              =   -3844.25946679 Ry
     Harris-Foulkes estimate   =   -3845.85871506 Ry
     estimated scf accuracy    <      15.33508022 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 77     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  9.0

     negative rho (up, down):  1.258E-02 1.258E-02

     total cpu time spent up to now is    57744.1 secs

     total energy              =   -3842.56654338 Ry
     Harris-Foulkes estimate   =   -3848.72184986 Ry
     estimated scf accuracy    <      84.69962949 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 78     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     2 eigenvalues not converged in regterg
     c_bands:  2 eigenvalues not converged
     WARNING:     2 eigenvalues not converged in regterg
     c_bands:  2 eigenvalues not converged
     ethr =  1.04E-05,  avg # of iterations = 20.0

     negative rho (up, down):  1.262E-02 1.262E-02

     total cpu time spent up to now is    59125.5 secs

     total energy              =   -3841.54887755 Ry
     Harris-Foulkes estimate   =   -3848.82477394 Ry
     estimated scf accuracy    <      88.28914503 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 79     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     1 eigenvalues not converged in regterg
     c_bands:  1 eigenvalues not converged
     ethr =  1.04E-05,  avg # of iterations = 19.5

     negative rho (up, down):  1.279E-02 1.279E-02

     total cpu time spent up to now is    60513.4 secs

     total energy              =   -3839.44156354 Ry
     Harris-Foulkes estimate   =   -3851.16395176 Ry
     estimated scf accuracy    <     123.33348492 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 80     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     1 eigenvalues not converged in regterg
     c_bands:  1 eigenvalues not converged
     ethr =  1.04E-05,  avg # of iterations = 19.5

     negative rho (up, down):  1.269E-02 1.269E-02

     total cpu time spent up to now is    61919.4 secs

     total energy              =   -3842.39135116 Ry
     Harris-Foulkes estimate   =   -3850.05526119 Ry
     estimated scf accuracy    <      93.39196358 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 81     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 15.0

     negative rho (up, down):  1.260E-02 1.260E-02

     total cpu time spent up to now is    63186.3 secs

     total energy              =   -3841.93922341 Ry
     Harris-Foulkes estimate   =   -3850.04906633 Ry
     estimated scf accuracy    <      88.85639591 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 82     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     1 eigenvalues not converged in regterg
     c_bands:  1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged in regterg
     c_bands:  1 eigenvalues not converged
     ethr =  1.04E-05,  avg # of iterations = 20.0

     negative rho (up, down):  1.256E-02 1.256E-02

     total cpu time spent up to now is    64760.6 secs

     total energy              =   -3840.36419571 Ry
     Harris-Foulkes estimate   =   -3852.92712142 Ry
     estimated scf accuracy    <      99.85614783 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 83     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     4 eigenvalues not converged in regterg
     c_bands:  4 eigenvalues not converged
     WARNING:     4 eigenvalues not converged in regterg
     c_bands:  4 eigenvalues not converged
     ethr =  1.04E-05,  avg # of iterations = 20.0

     negative rho (up, down):  1.252E-02 1.252E-02

     total cpu time spent up to now is    66250.7 secs

     total energy              =   -3841.85861379 Ry
     Harris-Foulkes estimate   =   -3854.99182186 Ry
     estimated scf accuracy    <     102.58271948 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 84     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 18.0

     negative rho (up, down):  1.244E-02 1.244E-02

     total cpu time spent up to now is    67697.4 secs

     total energy              =   -3838.60107399 Ry
     Harris-Foulkes estimate   =   -3855.74746281 Ry
     estimated scf accuracy    <     202.00558398 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 85     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 13.0

     negative rho (up, down):  1.230E-02 1.230E-02

     total cpu time spent up to now is    69106.5 secs

     total energy              =   -3841.19781420 Ry
     Harris-Foulkes estimate   =   -3855.04083849 Ry
     estimated scf accuracy    <     103.24394773 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 86     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     2 eigenvalues not converged in regterg
     c_bands:  2 eigenvalues not converged
     WARNING:     2 eigenvalues not converged in regterg
     c_bands:  2 eigenvalues not converged
     ethr =  1.04E-05,  avg # of iterations = 20.0

     negative rho (up, down):  1.228E-02 1.228E-02

     total cpu time spent up to now is    70676.9 secs

     total energy              =   -3839.81231882 Ry
     Harris-Foulkes estimate   =   -3858.69723340 Ry
     estimated scf accuracy    <     119.69588756 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 87     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 19.5

     negative rho (up, down):  1.330E-02 1.330E-02

     total cpu time spent up to now is    72219.8 secs

     total energy              =   -3838.81643871 Ry
     Harris-Foulkes estimate   =   -3858.30762020 Ry
     estimated scf accuracy    <     145.31508792 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 88     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 17.0

     negative rho (up, down):  1.327E-02 1.327E-02

     total cpu time spent up to now is    73806.4 secs

     total energy              =   -3839.31160545 Ry
     Harris-Foulkes estimate   =   -3858.66520134 Ry
     estimated scf accuracy    <     149.68307765 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 89     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 17.0

     negative rho (up, down):  1.230E-02 1.230E-02

     total cpu time spent up to now is    75408.2 secs

     total energy              =   -3836.96074396 Ry
     Harris-Foulkes estimate   =   -3860.57704479 Ry
     estimated scf accuracy    <     193.21230576 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 90     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 18.0

     negative rho (up, down):  1.286E-02 1.286E-02

     total cpu time spent up to now is    76980.7 secs

     total energy              =   -3839.41924865 Ry
     Harris-Foulkes estimate   =   -3858.06738450 Ry
     estimated scf accuracy    <     133.10160187 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 91     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     1 eigenvalues not converged in regterg
     c_bands:  1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged in regterg
     c_bands:  1 eigenvalues not converged
     ethr =  1.04E-05,  avg # of iterations = 20.0

     negative rho (up, down):  1.265E-02 1.265E-02

     total cpu time spent up to now is    78569.6 secs

     total energy              =   -3839.05910375 Ry
     Harris-Foulkes estimate   =   -3858.76829873 Ry
     estimated scf accuracy    <     142.15009932 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 92     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 16.0

     negative rho (up, down):  1.221E-02 1.221E-02

     total cpu time spent up to now is    80209.8 secs

     total energy              =   -3839.97962080 Ry
     Harris-Foulkes estimate   =   -3858.14687235 Ry
     estimated scf accuracy    <     119.52069058 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 93     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 18.0

     negative rho (up, down):  1.227E-02 1.227E-02

     total cpu time spent up to now is    81781.9 secs

     total energy              =   -3840.00215403 Ry
     Harris-Foulkes estimate   =   -3857.55406536 Ry
     estimated scf accuracy    <     116.52654185 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 94     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 20.0

     negative rho (up, down):  1.513E-02 1.513E-02

     total cpu time spent up to now is    83370.9 secs

     total energy              =   -3828.32523403 Ry
     Harris-Foulkes estimate   =   -3868.48535010 Ry
     estimated scf accuracy    <     452.63732427 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 95     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 14.0

     negative rho (up, down):  1.169E-02 1.169E-02

     total cpu time spent up to now is    85050.8 secs

     total energy              =   -3839.66730450 Ry
     Harris-Foulkes estimate   =   -3858.41647814 Ry
     estimated scf accuracy    <     123.34343909 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 96     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 14.0

     negative rho (up, down):  1.280E-02 1.280E-02

     total cpu time spent up to now is    86531.3 secs

     total energy              =   -3837.85878977 Ry
     Harris-Foulkes estimate   =   -3859.06962709 Ry
     estimated scf accuracy    <     149.15442811 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 97     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 16.0

     negative rho (up, down):  1.335E-02 1.335E-02

     total cpu time spent up to now is    88123.3 secs

     total energy              =   -3836.99001411 Ry
     Harris-Foulkes estimate   =   -3858.89432893 Ry
     estimated scf accuracy    <     168.65900393 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 98     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 19.0

     negative rho (up, down):  1.455E-02 1.455E-02

     total cpu time spent up to now is    89763.1 secs

     total energy              =   -3834.28330224 Ry
     Harris-Foulkes estimate   =   -3861.50233765 Ry
     estimated scf accuracy    <     255.89363859 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 99     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 19.5

     negative rho (up, down):  1.170E-02 1.170E-02

     total cpu time spent up to now is    91563.0 secs

     total energy              =   -3836.66941878 Ry
     Harris-Foulkes estimate   =   -3859.26349179 Ry
     estimated scf accuracy    <     189.33498796 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration #100     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations = 16.5

     negative rho (up, down):  1.338E-02 1.338E-02

     Magnetic moment per site:
     atom:    1    charge:    8.3806    magn:    0.0000    constr:    0.0000
     atom:    2    charge:    8.2946    magn:   -0.0000    constr:    0.0000
     atom:    3    charge:    8.3177    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    8.2635    magn:    0.0000    constr:    0.0000
     atom:    5    charge:    9.0264    magn:    0.0000    constr:    0.0000
     atom:    6    charge:    8.3497    magn:   -0.0000    constr:    0.0000
     atom:    7    charge:    8.4670    magn:    0.0000    constr:    0.0000
     atom:    8    charge:    8.4829    magn:   -0.0000    constr:    0.0000
     atom:    9    charge:    8.4864    magn:    0.0000    constr:    0.0000
     atom:   10    charge:    8.2796    magn:    0.0000    constr:    0.0000
     atom:   11    charge:    8.2746    magn:    0.0000    constr:    0.0000
     atom:   12    charge:    8.3494    magn:   -0.0000    constr:    0.0000
     atom:   13    charge:    3.2329    magn:    0.0000    constr:    0.0000
     atom:   14    charge:    3.2677    magn:   -0.0000    constr:    0.0000
     atom:   15    charge:    3.2502    magn:   -0.0000    constr:    0.0000
     atom:   16    charge:    3.2735    magn:    0.0000    constr:    0.0000
     atom:   17    charge:    3.3230    magn:    0.0000    constr:    0.0000
     atom:   18    charge:    3.2808    magn:   -0.0000    constr:    0.0000
     atom:   19    charge:    3.2578    magn:    0.0000    constr:    0.0000
     atom:   20    charge:    3.2670    magn:   -0.0000    constr:    0.0000
     atom:   21    charge:    3.2362    magn:    0.0000    constr:    0.0000
     atom:   22    charge:    3.2440    magn:    0.0000    constr:    0.0000
     atom:   23    charge:    3.2607    magn:    0.0000    constr:    0.0000
     atom:   24    charge:    3.2463    magn:   -0.0000    constr:    0.0000
     atom:   25    charge:    3.2313    magn:    0.0000    constr:    0.0000
     atom:   26    charge:    3.2637    magn:   -0.0000    constr:    0.0000
     atom:   27    charge:    3.2672    magn:    0.0000    constr:    0.0000
     atom:   28    charge:    3.2446    magn:   -0.0000    constr:    0.0000
     atom:   29    charge:    3.2640    magn:    0.0000    constr:    0.0000
     atom:   30    charge:    3.2475    magn:   -0.0000    constr:    0.0000
     atom:   31    charge:    3.2498    magn:    0.0000    constr:    0.0000
     atom:   32    charge:    3.2381    magn:    0.0000    constr:    0.0000
     atom:   33    charge:    3.2697    magn:   -0.0000    constr:    0.0000
     atom:   34    charge:    3.2588    magn:    0.0000    constr:    0.0000
     atom:   35    charge:    3.3254    magn:    0.0000    constr:    0.0000
     atom:   36    charge:    3.2800    magn:   -0.0000    constr:    0.0000
     atom:   37    charge:    3.2624    magn:   -0.0000    constr:    0.0000
     atom:   38    charge:    3.2432    magn:    0.0000    constr:    0.0000
     atom:   39    charge:    3.2674    magn:    0.0000    constr:    0.0000
     atom:   40    charge:    3.2462    magn:   -0.0000    constr:    0.0000
     atom:   41    charge:    3.2774    magn:   -0.0000    constr:    0.0000
     atom:   42    charge:    3.3312    magn:    0.0000    constr:    0.0000
     atom:   43    charge:    3.2660    magn:   -0.0000    constr:    0.0000
     atom:   44    charge:    3.2612    magn:    0.0000    constr:    0.0000
     atom:   45    charge:    3.2369    magn:    0.0000    constr:    0.0000
     atom:   46    charge:    3.2500    magn:    0.0000    constr:    0.0000
     atom:   47    charge:    3.2441    magn:   -0.0000    constr:    0.0000
     atom:   48    charge:    3.2626    magn:    0.0000    constr:    0.0000
     atom:   49    charge:    3.2609    magn:   -0.0000    constr:    0.0000
     atom:   50    charge:    3.2417    magn:    0.0000    constr:    0.0000
     atom:   51    charge:    3.2526    magn:   -0.0000    constr:    0.0000
     atom:   52    charge:    3.2692    magn:    0.0000    constr:    0.0000
     atom:   53    charge:    3.2424    magn:   -0.0000    constr:    0.0000
     atom:   54    charge:    3.2693    magn:    0.0000    constr:    0.0000
     atom:   55    charge:    3.2474    magn:    0.0000    constr:    0.0000
     atom:   56    charge:    3.2353    magn:    0.0000    constr:    0.0000
     atom:   57    charge:    3.2600    magn:    0.0000    constr:    0.0000
     atom:   58    charge:    3.2664    magn:   -0.0000    constr:    0.0000
     atom:   59    charge:    3.2805    magn:   -0.0000    constr:    0.0000
     atom:   60    charge:    3.3359    magn:    0.0000    constr:    0.0000
     atom:   61    charge:    0.8532    magn:   -0.0000    constr:    0.0000
     atom:   62    charge:    0.8271    magn:   -0.0000    constr:    0.0000
     atom:   63    charge:    0.8571    magn:    0.0000    constr:    0.0000
     atom:   64    charge:    0.8540    magn:    0.0000    constr:    0.0000
     atom:   65    charge:    0.8542    magn:   -0.0000    constr:    0.0000
     atom:   66    charge:    0.8559    magn:    0.0000    constr:    0.0000
     atom:   67    charge:    0.8588    magn:    0.0000    constr:    0.0000
     atom:   68    charge:    0.8586    magn:   -0.0000    constr:    0.0000
     atom:   69    charge:    0.8562    magn:    0.0000    constr:    0.0000
     atom:   70    charge:    0.8557    magn:   -0.0000    constr:    0.0000
     atom:   71    charge:    0.8517    magn:    0.0000    constr:    0.0000
     atom:   72    charge:    0.8533    magn:    0.0000    constr:    0.0000
     atom:   73    charge:    0.8528    magn:    0.0000    constr:    0.0000
     atom:   74    charge:    0.8532    magn:   -0.0000    constr:    0.0000
     atom:   75    charge:    0.8535    magn:   -0.0000    constr:    0.0000
     atom:   76    charge:    0.8544    magn:    0.0000    constr:    0.0000
     atom:   77    charge:    0.8535    magn:    0.0000    constr:    0.0000
     atom:   78    charge:    0.8538    magn:   -0.0000    constr:    0.0000
     atom:   79    charge:    0.8531    magn:    0.0000    constr:    0.0000
     atom:   80    charge:    0.8530    magn:   -0.0000    constr:    0.0000
     atom:   81    charge:    0.8540    magn:    0.0000    constr:    0.0000
     atom:   82    charge:    0.8527    magn:   -0.0000    constr:    0.0000
     atom:   83    charge:    0.8564    magn:    0.0000    constr:    0.0000
     atom:   84    charge:    0.8558    magn:    0.0000    constr:    0.0000
     atom:   85    charge:    0.8582    magn:   -0.0000    constr:    0.0000
     atom:   86    charge:    0.8584    magn:    0.0000    constr:    0.0000
     atom:   87    charge:    0.8295    magn:   -0.0000    constr:    0.0000
     atom:   88    charge:    0.8317    magn:    0.0000    constr:    0.0000
     atom:   89    charge:    0.8347    magn:   -0.0000    constr:    0.0000
     atom:   90    charge:    0.8254    magn:   -0.0000    constr:    0.0000
     atom:   91    charge:    0.8257    magn:    0.0000    constr:    0.0000
     atom:   92    charge:    0.8291    magn:    0.0000    constr:    0.0000
     atom:   93    charge:    0.8328    magn:   -0.0000    constr:    0.0000
     atom:   94    charge:    0.8153    magn:   -0.0000    constr:    0.0000
     atom:   95    charge:    0.8276    magn:   -0.0000    constr:    0.0000
     atom:   96    charge:    0.8308    magn:    0.0000    constr:    0.0000
     atom:   97    charge:    0.8347    magn:    0.0000    constr:    0.0000
     atom:   98    charge:    0.8268    magn:   -0.0000    constr:    0.0000
     atom:   99    charge:    0.8284    magn:   -0.0000    constr:    0.0000
     atom:  100    charge:    0.8342    magn:   -0.0000    constr:    0.0000
     atom:  101    charge:    0.8321    magn:    0.0000    constr:    0.0000
     atom:  102    charge:    0.8305    magn:    0.0000    constr:    0.0000
     atom:  103    charge:    0.8350    magn:    0.0000    constr:    0.0000
     atom:  104    charge:    0.8308    magn:   -0.0000    constr:    0.0000
     atom:  105    charge:    0.8174    magn:   -0.0000    constr:    0.0000
     atom:  106    charge:    0.8343    magn:   -0.0000    constr:    0.0000
     atom:  107    charge:    0.8295    magn:   -0.0000    constr:    0.0000
     atom:  108    charge:    0.8243    magn:   -0.0000    constr:    0.0000
     atom:  109    charge:    0.8251    magn:    0.0000    constr:    0.0000
     atom:  110    charge:    0.8515    magn:   -0.0000    constr:    0.0000
     atom:  111    charge:    0.8556    magn:    0.0000    constr:    0.0000
     atom:  112    charge:    0.8544    magn:   -0.0000    constr:    0.0000
     atom:  113    charge:    0.8592    magn:   -0.0000    constr:    0.0000
     atom:  114    charge:    0.8550    magn:    0.0000    constr:    0.0000
     atom:  115    charge:    0.8547    magn:   -0.0000    constr:    0.0000
     atom:  116    charge:    0.8527    magn:   -0.0000    constr:    0.0000
     atom:  117    charge:    0.8531    magn:   -0.0000    constr:    0.0000
     atom:  118    charge:    0.8565    magn:   -0.0000    constr:    0.0000
     atom:  119    charge:    0.8559    magn:   -0.0000    constr:    0.0000
     atom:  120    charge:    0.8527    magn:    0.0000    constr:    0.0000
     atom:  121    charge:    0.8525    magn:    0.0000    constr:    0.0000
     atom:  122    charge:    0.8559    magn:   -0.0000    constr:    0.0000
     atom:  123    charge:    0.8537    magn:   -0.0000    constr:    0.0000
     atom:  124    charge:    0.8545    magn:   -0.0000    constr:    0.0000
     atom:  125    charge:    0.8556    magn:   -0.0000    constr:    0.0000
     atom:  126    charge:    0.8554    magn:    0.0000    constr:    0.0000
     atom:  127    charge:    0.8561    magn:   -0.0000    constr:    0.0000
     atom:  128    charge:    0.8522    magn:    0.0000    constr:    0.0000
     atom:  129    charge:    0.8539    magn:    0.0000    constr:    0.0000
     atom:  130    charge:    0.8546    magn:    0.0000    constr:    0.0000
     atom:  131    charge:    0.8594    magn:   -0.0000    constr:    0.0000
     atom:  132    charge:    0.8566    magn:    0.0000    constr:    0.0000
     atom:  133    charge:    0.4911    magn:    0.0000    constr:    0.0000
     atom:  134    charge:    0.4908    magn:    0.0000    constr:    0.0000
     atom:  135    charge:    0.4901    magn:   -0.0000    constr:    0.0000
     atom:  136    charge:    0.4900    magn:   -0.0000    constr:    0.0000
     atom:  137    charge:    0.4918    magn:   -0.0000    constr:    0.0000
     atom:  138    charge:    0.4893    magn:   -0.0000    constr:    0.0000
     atom:  139    charge:    0.4905    magn:    0.0000    constr:    0.0000
     atom:  140    charge:    0.4901    magn:    0.0000    constr:    0.0000
     atom:  141    charge:    0.4914    magn:    0.0000    constr:    0.0000
     atom:  142    charge:    0.4897    magn:    0.0000    constr:    0.0000
     atom:  143    charge:    0.4895    magn:    0.0000    constr:    0.0000
     atom:  144    charge:    0.4900    magn:   -0.0000    constr:    0.0000
     atom:  145    charge:    0.4897    magn:   -0.0000    constr:    0.0000
     atom:  146    charge:    0.4900    magn:    0.0000    constr:    0.0000
     atom:  147    charge:    0.4905    magn:   -0.0000    constr:    0.0000
     atom:  148    charge:    0.4904    magn:    0.0000    constr:    0.0000
     atom:  149    charge:    0.4897    magn:   -0.0000    constr:    0.0000
     atom:  150    charge:    0.4912    magn:   -0.0000    constr:    0.0000
     atom:  151    charge:    0.4893    magn:    0.0000    constr:    0.0000
     atom:  152    charge:    0.4912    magn:   -0.0000    constr:    0.0000
     atom:  153    charge:    0.4913    magn:   -0.0000    constr:    0.0000
     atom:  154    charge:    0.4900    magn:   -0.0000    constr:    0.0000
     atom:  155    charge:    0.4916    magn:   -0.0000    constr:    0.0000
     atom:  156    charge:    0.4896    magn:   -0.0000    constr:    0.0000

     total cpu time spent up to now is    93287.5 secs

     total energy              =   -3836.87555164 Ry
     Harris-Foulkes estimate   =   -3859.35007917 Ry
     estimated scf accuracy    <     171.93030279 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     End of self-consistent calculation

     convergence NOT achieved after 100 iterations: stopping

     Writing output data file CuBTC_1.save

     init_run     :    335.75s CPU    337.31s WALL (       1 calls)
     electrons    :  92682.90s CPU  92950.93s WALL (       1 calls)

     Called by init_run:
     wfcinit      :    274.15s CPU    274.70s WALL (       1 calls)
     potinit      :      7.37s CPU      7.52s WALL (       1 calls)

     Called by electrons:
     c_bands      :  81421.75s CPU  81567.81s WALL (     100 calls)
     sum_band     :   8266.33s CPU   8337.31s WALL (     100 calls)
     v_of_rho     :    490.19s CPU    491.76s WALL (     101 calls)
     newd         :   2385.80s CPU   2433.43s WALL (     101 calls)
     mix_rho      :     90.58s CPU     92.68s WALL (     100 calls)

     Called by c_bands:
     init_us_2    :     31.55s CPU     31.96s WALL (     402 calls)
     regterg      :  81192.20s CPU  81323.49s WALL (     200 calls)

     Called by sum_band:
     sum_band:bec :      1.84s CPU      1.86s WALL (     200 calls)
     addusdens    :   3415.66s CPU   3472.80s WALL (     100 calls)

     Called by *egterg:
     h_psi        :  28059.38s CPU  28094.00s WALL (    2135 calls)
     s_psi        :  11124.48s CPU  11127.22s WALL (    2135 calls)
     g_psi        :      8.92s CPU      8.98s WALL (    1933 calls)
     rdiaghg      :   7915.52s CPU   7917.07s WALL (    2133 calls)

     Called by h_psi:
     h_psi:pot    :  28035.32s CPU  28069.60s WALL (    2135 calls)
     h_psi:calbec :  11815.46s CPU  11826.82s WALL (    2135 calls)
     vloc_psi     :   5062.67s CPU   5083.01s WALL (    2135 calls)
     add_vuspsi   :  11157.14s CPU  11159.74s WALL (    2135 calls)

     General routines
     calbec       :  15527.10s CPU  15541.78s WALL (    2335 calls)
     fft          :   1430.14s CPU   1445.15s WALL (    3125 calls)
     ffts         :     13.14s CPU     13.19s WALL (     402 calls)
     fftw         :   4510.46s CPU   4531.41s WALL (  325618 calls)
     interpolate  :     90.23s CPU     90.45s WALL (     402 calls)
     davcio       :      1.23s CPU     19.47s WALL (    2528 calls)

     Parallel routines
     fft_scatter  :   3058.23s CPU   3090.44s WALL (  329145 calls)

     PWSCF        :     1d    1h50m CPU        1d    1h54m WALL


   This run was terminated on:  13:11:51  19Jan2017            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
-------------- next part --------------
&control
prefix= 'CuBTC_2', calculation= 'relax', pseudo_dir= './PseudoUsvdW-DF', outdir= './temp1', restart_mode= 'from_scratch', forc_conv_thr= 1.0d-3, disk_io= 'high', tstress= .true., tprnfor= .true., etot_conv_thr= 1.0d-4, 
/
&system
ibrav= 14, celldm(1)= 35.2, celldm(2)= 1.0, celldm(3)= 1.0, celldm(4)= 0.5, celldm(5)= 0.5, celldm(6)= 0.5, nat= 156, ntyp= 4, ecutwfc= 110.0, ecutrho= 1100.0, input_dft= 'vdW-DF', occupations= 'smearing', smearing= 'marzari-vanderbilt', degauss= 0.01, nspin= 2, starting_magnetization= 0, tot_magnetization= 0,
/
&electrons
conv_thr= 1.0d-8,
/
&ions
/
&cell
/
ATOMIC_SPECIES
C      12.0107         C.pbe-van_ak.UPF
H      1.00794         H.pbe-van_ak.UPF
O      15.9994         O.pbe-van_ak.UPF
Cu     63.5460         Cu.pbe-n-van_ak.UPF
ATOMIC_POSITIONS {angstrom}
Cu         5.2730098900        3.0445835701        8.6115019001
Cu         4.0404346649        2.3325941242        6.5980255901
Cu        14.5868969473        6.9978707960       -0.0002774486
Cu        13.3541100241        9.1337753203        0.0002774542
Cu        10.5500360761        0.0000094856        0.0004783132
Cu         8.0772280165        0.0001894546       -0.0002853832
Cu         9.3134418994       11.4684259395        6.5949605099
Cu         9.3139203841       10.0403410356        8.6143263266
Cu         5.2756078258        9.1363212540        0.0001691655
Cu         4.0380218634        6.9952836473        0.0000547697
Cu        13.3517642731        3.0452558714        8.6141823184
Cu        14.5890901545        2.3320458985        6.5949227410
O         22.1824761491        3.6519847401        9.3393693273
O         13.1122304155       16.7261096863        7.4749379707
O         24.1428518974       12.6175321663       13.2771931552
O         15.0715367812       10.0231372803        0.3280335570
O         19.7735381716       14.2005122325        0.3335235520
O         17.4798501284        5.0409466173       13.2787078250
O         26.5577175285       12.5492286224        7.4700957587
O         10.6972440269       11.2272300233        9.3364817059
O         14.2514858945       14.5946096734       13.2788363006
O         21.0384741102        8.0406023392        0.3282397384
O         23.0026074318       17.3862945594        9.3399802623
O         16.2152635275        2.9923432228        7.4700698518
O         16.2132194767       18.5168856321        7.7347970580
O         23.0007552751        4.1238210618        5.8693847584
O         21.0416462874       13.4640610431       14.8822420290
O         14.2529083070        6.9129224784        1.9310556571
O         13.1084738657        4.7808712689        7.7344925318
O         22.1827019856       17.8585990259        5.8734095382
O         15.0722428167       11.4904288450       14.8799461883
O         24.1476787125        8.8916873369        1.9306402320
O         26.5578696882        8.9607953583        7.7374723532
O         10.6964252019       10.2795841671        5.8735235921
O         19.7661509529        7.3082914458       14.8787772864
O         17.4896610850       16.4690736403        1.9293288745
O         15.0718925290       17.8570965982        5.8698965822
O         24.1424066194        4.7826676396        7.7344011165
O         13.1116393574        8.8912103753        1.9318423038
O         22.1830200033       11.4858169690       14.8812147776
O         17.4812283892        7.3085527160       14.8756682839
O         19.7745734985       16.4682055332        1.9306338546
O         10.6970005754        8.9598356354        7.7389312520
O         26.5574603663       10.2814651834        5.8727326148
O         23.0032832550        6.9139821379        1.9304349777
O         16.2162081090       13.4684308853       14.8812078491
O         14.2519150564        4.1226812052        5.8688282141
O         21.0392518755       18.5169201768        7.7390504834
O         21.0411438692        2.9922173210        7.4744831111
O         14.2539310179       17.3849439545        9.3399010226
O         16.2129476480        8.0449336151        0.3270268283
O         23.0016143830       14.5958329266       13.2780955819
O         24.1462339063       16.7280223664        7.4744612604
O         15.0716534495        3.6504319163        9.3356896976
O         22.1824186423       10.0186070824        0.3292797689
O         13.1069323046       12.6169984460       13.2787035146
O         10.6970150542       12.5478624123        7.4717122895
O         26.5581292349       11.2293147668        9.3353633046
O         17.4886115575       14.2009350962        0.3306475437
O         19.7647522721        5.0403038501       13.2799221923
C         19.8333795094        3.8316544082        9.3144745514
C         21.1168902676        3.4760900638        8.6553343961
C         19.8355059397        4.2990194372       10.6301644830
C         13.2352608289       15.2604908968        9.3149399624
C         24.0218856727       13.8675317744       11.2838880158
C         17.4204160613       10.0593661466        0.5056124779
C         18.6297995704       12.1492904647        0.5092333658
C         18.6237386996        4.5262667821       11.2856061121
C         25.2297804137       13.1729924853        9.3118884955
C         12.0265647666       13.1702066348        9.3127219873
C         13.2331561306       13.8648781465       11.2854971305
C         19.8348929524       10.0566277850        0.5069403444
C         24.0228844593       15.2643067358        9.3144003301
C         17.4188773281        3.8307330881        9.3120656830
C         17.4209834373       17.6776938607        5.8946931497
C         24.0196411735        6.2481212421        5.8942455445
C         19.8341543927       11.4497222801       14.7034931106
C         13.2327439336        7.6414198601        3.9252124517
C         13.2317161590        6.2446772337        5.8946550999
C         19.8354807041       17.6786707585        5.8971133889
C         17.4197295492       11.4524368692       14.7022568879
C         24.0217253191        7.6437099008        3.9237225531
C         25.2284000468        8.3383631295        5.8964135376
C         12.0248665745        8.3360400889        5.8971257580
C         18.6248409703        9.3598116836       14.6999393484
C         18.6306324125       16.9831094627        3.9236126966
C         13.5690088871       16.5499087895        8.6558595050
C         23.6869739919       13.6730882552       12.7184676603
C         16.1370374512        9.3195564622        0.3897893164
C         18.6308964563       13.6314641803        0.3948542245
C         18.6225959000        4.9104438805       12.7216130559
C         26.1784863876       12.2392241126        8.6505048181
C         11.0769631171       12.2372355230        8.6515782621
C         13.5662898068       13.6712483647       12.7211764612
C         21.1177197330        9.3145509899        0.3915768975
C         23.6880241096       16.5534725667        8.6546854238
C         16.1362071246        3.4753453779        8.6505022885
C         16.1374256815       18.0330069158        6.5539284759
C         23.6857094208        4.9587752512        6.5534021905
C         21.1175763679       12.1894423798       14.8194707996
C         13.5675740615        7.8357327612        2.4906007401
C         13.5666297356        4.9554739045        6.5542309901
C         21.1182499734       18.0338259917        6.5585684066
C         16.1369337693       12.1944861194       14.8177183961
C         23.6884790390        7.8373763368        2.4881038976
C         26.1778265966        9.2714796070        6.5575723635
C         11.0761305639        9.2697774368        6.5584513396
C         18.6238078030        7.8776662391       14.8144004143
C         18.6318730849       16.5988903960        2.4876519641
C         12.4314556961       14.3313272510        8.6515433805
C         24.8254673351       12.9338512067       10.6267478874
C         17.4180436862       11.4555547257        0.5105724752
C         19.8400543922       11.4529350932        0.5121390070
C         17.4134630850        4.2973711227       10.6280836622
C         24.8268403532       14.3351006828        8.6512319234
C         12.4289474103       12.9317140441       10.6283157559
C         13.6419170197       15.0281883787       10.6302982154
C         18.6268738951        9.3566007754        0.5078748142
C         23.6151039720       15.0318530141       10.6293421317
C         18.6268482628        3.6007387480        8.6508572765
C         18.6275123534       17.9086475069        6.5584142620
C         23.6130176603        6.4803473918        4.5788825553
C         18.6277010512       12.1525352430       14.7012168065
C         13.6394963616        6.4771114818        4.5797320587
C         12.4277793022        7.1738982068        6.5578514593
C         19.8408457878       17.2120886313        4.5811299140
C         17.4145784642       10.0561173815       14.6969563114
C         24.8259886702        8.5768222563        4.5808557847
C         24.8235362570        7.1772388034        6.5576697798
C         12.4291443184        8.5751605678        4.5822849057
C         19.8365920737       10.0535429531       14.6984927068
C         17.4188143079       17.2103581851        4.5789990077
H         20.7759534048        4.4526816633       11.1536425814
H         12.0941162971       14.5273524199        7.6366924464
H         25.1629887513       12.0411474998       11.1475676688
H         16.4774036241       12.0000543949        0.4810414331
H         20.7820417453       11.9950893559        0.4836583835
H         16.4713871804        4.4486150370       11.1494485179
H         25.1655336226       14.5320650700        7.6370199416
H         12.0889761492       12.0402896821       11.1497565253
H         14.2455456547       15.7655936298       11.1537584015
H         18.6254564348        8.2697781690        0.4760437984
H         23.0119239763       15.7698973238       11.1524620529
H         18.6278064129        3.2110190516        7.6358369510
H         18.6264269771       18.2983167735        7.5734762583
H         23.0093443514        5.7429475697        4.0554861296
H         18.6290950658       13.2393650326       14.7331321949
H         14.2426187284        5.7390227176        4.0566511044
H         12.0890161820        6.9770349846        7.5720728422
H         20.7829240468       17.0608844517        4.0598162881
H         16.4725905489        9.5139811379       14.7255487055
H         25.1659298197        9.4682583205        4.0594291517
H         25.1608476273        6.9812078164        7.5725426833
H         12.0916214257        9.4678522251        4.0614452682
H         20.7772544937        9.5091056009       14.7281016083
H         16.4783248596       17.0566842170        4.0555859057
K_POINTS {gamma}

-------------- next part --------------

     Program PWSCF v.6.0 (svn rev. 13079) starts on 13Jan2017 at  4: 6:14 

     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), running on    28 processors
     R & G space division:  proc/nbgrp/npool/nimage =      28
     Waiting for input...
     Reading input from standard input
Warning: card &CELL ignored
Warning: card / ignored

     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

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = VDW-DF ( 1  4  4  0 1 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     gamma-point specific algorithms are used

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min        3352    1341    334               678580   171676   21464
     Max        3355    1344    336               678590   171688   21476
     Sum       93901   37579   9391             19000443  4807163  601163



     bravais-lattice index     =           14
     lattice parameter (alat)  =      35.2000  a.u.
     unit-cell volume          =   30839.9022 (a.u.)^3
     number of atoms/cell      =          156
     number of atomic types    =            4
     number of electrons       =       732.00 (up: 366.00, down: 366.00)
     number of Kohn-Sham states=          439
     kinetic-energy cutoff     =     110.0000  Ry
     charge density cutoff     =    1100.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = VDW-DF ( 1  4  4  0 1 0)
     nstep                     =           50


     celldm(1)=  35.200000  celldm(2)=   1.000000  celldm(3)=   1.000000
     celldm(4)=   0.500000  celldm(5)=   0.500000  celldm(6)=   0.500000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.500000   0.866025   0.000000 )  
               a(3) = (   0.500000   0.288675   0.816497 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000 -0.577350 -0.408248 )  
               b(2) = (  0.000000  1.154701 -0.408248 )  
               b(3) = (  0.000000  0.000000  1.224745 )  


     PseudoPot. # 1 for C  read from file:
     ./PseudoUsvdW-DF/C.pbe-van_ak.UPF
     MD5 check sum: 208ba58bdb8fe35738797ed1568e775a
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  721 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with  8 coefficients,  rinner =    0.800   0.800   0.800


     PseudoPot. # 2 for H  read from file:
     ./PseudoUsvdW-DF/H.pbe-van_ak.UPF
     MD5 check sum: 077eb6d537518a38cb46c6de387227b7
     Pseudo is Ultrasoft, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  615 points,  1 beta functions with: 
                l(1) =   0
     Q(r) pseudized with  8 coefficients,  rinner =    0.800

     PseudoPot. # 3 for O  read from file:
     ./PseudoUsvdW-DF/O.pbe-van_ak.UPF
     MD5 check sum: 78c19812648e8988a0fe644b0f25305e
     Pseudo is Ultrasoft, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  737 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with  8 coefficients,  rinner =    0.800   0.800   0.800


     PseudoPot. # 4 for Cu read from file:
     ./PseudoUsvdW-DF/Cu.pbe-n-van_ak.UPF
     MD5 check sum: f96b10b0f61dc418faf9c97f6ccca034
     Pseudo is Ultrasoft + core correction, Zval = 11.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  867 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    1.400   1.400   1.400
                                                       1.400   1.400

     vdW kernel table read from file vdW_kernel_table
     MD5 check sum: 48e77a2e26edf626eeb0eaa751ad5cac

     atomic species   valence    mass     pseudopotential
        C              4.00    12.01070     C ( 1.00)
        H              1.00     1.00794     H ( 1.00)
        O              6.00    15.99940     O ( 1.00)
        Cu            11.00    63.54600     Cu( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        C            0.000
        H            0.000
        O            0.000
        Cu           0.000

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Cu  tau(   1) = (   0.2830837   0.1634497   0.4623119  )
         2           Cu  tau(   2) = (   0.2169124   0.1252263   0.3542177  )
         3           Cu  tau(   3) = (   0.7831034   0.3756835  -0.0000149  )
         4           Cu  tau(   4) = (   0.7169208   0.4903504   0.0000149  )
         5           Cu  tau(   5) = (   0.5663829   0.0000005   0.0000257  )
         6           Cu  tau(   6) = (   0.4336292   0.0000102  -0.0000153  )
         7           Cu  tau(   7) = (   0.4999959   0.6156871   0.3540531  )
         8           Cu  tau(   8) = (   0.5000216   0.5390197   0.4624636  )
         9           Cu  tau(   9) = (   0.2832231   0.4904871   0.0000091  )
        10           Cu  tau(  10) = (   0.2167828   0.3755446   0.0000029  )
        11           Cu  tau(  11) = (   0.7167948   0.1634858   0.4624558  )
        12           Cu  tau(  12) = (   0.7832212   0.1251968   0.3540511  )
        13           O   tau(  13) = (   1.1908751   0.1960583   0.5013878  )
        14           O   tau(  14) = (   0.7039354   0.8979479   0.4012950  )
        15           O   tau(  15) = (   1.2961187   0.6773773   0.7127914  )
        16           O   tau(  16) = (   0.8091215   0.5380961   0.0176106  )
        17           O   tau(  17) = (   1.0615503   0.7623602   0.0179053  )
        18           O   tau(  18) = (   0.9384128   0.2706252   0.7128728  )
        19           O   tau(  19) = (   1.4257617   0.6737104   0.4010351  )
        20           O   tau(  20) = (   0.5742858   0.6027384   0.5012328  )
        21           O   tau(  21) = (   0.7650967   0.7835175   0.7128797  )
        22           O   tau(  22) = (   1.1294589   0.4316630   0.0176217  )
        23           O   tau(  23) = (   1.2349042   0.9333902   0.5014206  )
        24           O   tau(  24) = (   0.8705229   0.1606451   0.4010337  )
        25           O   tau(  25) = (   0.8704132   0.9940864   0.4152457  )
        26           O   tau(  26) = (   1.2348048   0.2213890   0.3151003  )
        27           O   tau(  27) = (   1.1296292   0.7228235   0.7989591  )
        28           O   tau(  28) = (   0.7651731   0.3711230   0.1036695  )
        29           O   tau(  29) = (   0.7037337   0.2566630   0.4152293  )
        30           O   tau(  30) = (   1.1908873   0.9587461   0.3153163  )
        31           O   tau(  31) = (   0.8091594   0.6168683   0.7988359  )
        32           O   tau(  32) = (   1.2963778   0.4773538   0.1036472  )
        33           O   tau(  33) = (   1.4257699   0.4810639   0.4153893  )
        34           O   tau(  34) = (   0.5742419   0.5518636   0.3153225  )
        35           O   tau(  35) = (   1.0611538   0.3923486   0.7987731  )
        36           O   tau(  36) = (   0.9389395   0.8841488   0.1035768  )
        37           O   tau(  37) = (   0.8091406   0.9586654   0.3151278  )
        38           O   tau(  38) = (   1.2960948   0.2567594   0.4152244  )
        39           O   tau(  39) = (   0.7039036   0.4773282   0.1037117  )
        40           O   tau(  40) = (   1.1909043   0.6166207   0.7989040  )
        41           O   tau(  41) = (   0.9384868   0.3923626   0.7986062  )
        42           O   tau(  42) = (   1.0616059   0.8841022   0.1036469  )
        43           O   tau(  43) = (   0.5742728   0.4810124   0.4154676  )
        44           O   tau(  44) = (   1.4257479   0.5519646   0.3152800  )
        45           O   tau(  45) = (   1.2349405   0.3711799   0.1036362  )
        46           O   tau(  46) = (   0.8705736   0.7230581   0.7989036  )
        47           O   tau(  47) = (   0.7651198   0.2213278   0.3150704  )
        48           O   tau(  48) = (   1.1295007   0.9940883   0.4154740  )
        49           O   tau(  49) = (   1.1296023   0.1606384   0.4012706  )
        50           O   tau(  50) = (   0.7652280   0.9333177   0.5014163  )
        51           O   tau(  51) = (   0.8703986   0.4318955   0.0175566  )
        52           O   tau(  52) = (   1.2348509   0.7835832   0.7128399  )
        53           O   tau(  53) = (   1.2963003   0.8980506   0.4012695  )
        54           O   tau(  54) = (   0.8091278   0.1959749   0.5011902  )
        55           O   tau(  55) = (   1.1908721   0.5378529   0.0176775  )
        56           O   tau(  56) = (   0.7036509   0.6773486   0.7128725  )
        57           O   tau(  57) = (   0.5742735   0.6736370   0.4011219  )
        58           O   tau(  58) = (   1.4257838   0.6028503   0.5011727  )
        59           O   tau(  59) = (   0.9388831   0.7623829   0.0177509  )
        60           O   tau(  60) = (   1.0610787   0.2705907   0.7129380  )
        61           C   tau(  61) = (   1.0647629   0.2057039   0.5000513  )
        62           C   tau(  62) = (   1.1336687   0.1866153   0.4646651  )
        63           C   tau(  63) = (   1.0648771   0.2307946   0.5706846  )
        64           C   tau(  64) = (   0.7105403   0.8192656   0.5000763  )
        65           C   tau(  65) = (   1.2896246   0.7444840   0.6057801  )
        66           C   tau(  66) = (   0.9352220   0.5400411   0.0271440  )
        67           C   tau(  67) = (   1.0001483   0.6522395   0.0273384  )
        68           C   tau(  68) = (   0.9998229   0.2429944   0.6058723  )
        69           C   tau(  69) = (   1.3544709   0.7071974   0.4999125  )
        70           C   tau(  70) = (   0.6456510   0.7070478   0.4999572  )
        71           C   tau(  71) = (   0.7104273   0.7443416   0.6058664  )
        72           C   tau(  72) = (   1.0648442   0.5398941   0.0272153  )
        73           C   tau(  73) = (   1.2896782   0.8194704   0.5000473  )
        74           C   tau(  74) = (   0.9351394   0.2056544   0.4999220  )
        75           C   tau(  75) = (   0.9352525   0.9490341   0.3164590  )
        76           C   tau(  76) = (   1.2895041   0.3354329   0.3164349  )
        77           C   tau(  77) = (   1.0648045   0.6146829   0.7893629  )
        78           C   tau(  78) = (   0.7104052   0.4102327   0.2107266  )
        79           C   tau(  79) = (   0.7103500   0.3352480   0.3164569  )
        80           C   tau(  80) = (   1.0648757   0.9490865   0.3165889  )
        81           C   tau(  81) = (   0.9351852   0.6148287   0.7892966  )
        82           C   tau(  82) = (   1.2896160   0.4103556   0.2106466  )
        83           C   tau(  83) = (   1.3543968   0.4476484   0.3165513  )
        84           C   tau(  84) = (   0.6455598   0.4475237   0.3165896  )
        85           C   tau(  85) = (   0.9998821   0.5024852   0.7891721  )
        86           C   tau(  86) = (   1.0001930   0.9117451   0.2106407  )
        87           C   tau(  87) = (   0.7284577   0.8884885   0.4646933  )
        88           C   tau(  88) = (   1.2716447   0.7340452   0.6827960  )
        89           C   tau(  89) = (   0.8663233   0.5003241   0.0209260  )
        90           C   tau(  90) = (   1.0002072   0.7318106   0.0211979  )
        91           C   tau(  91) = (   0.9997615   0.2636192   0.6829649  )
        92           C   tau(  92) = (   1.4054026   0.6570677   0.4644058  )
        93           C   tau(  93) = (   0.5946712   0.6569609   0.4644635  )
        94           C   tau(  94) = (   0.7283117   0.7339465   0.6829415  )
        95           C   tau(  95) = (   1.1337133   0.5000554   0.0210220  )
        96           C   tau(  96) = (   1.2717011   0.8886798   0.4646303  )
        97           C   tau(  97) = (   0.8662788   0.1865753   0.4644057  )
        98           C   tau(  98) = (   0.8663442   0.9681092   0.3518503  )
        99           C   tau(  99) = (   1.2715768   0.2662138   0.3518220  )
       100           C   tau( 100) = (   1.1337056   0.6543951   0.7955892  )
       101           C   tau( 101) = (   0.7283807   0.4206645   0.1337089  )
       102           C   tau( 102) = (   0.7283300   0.2660366   0.3518665  )
       103           C   tau( 103) = (   1.1337417   0.9681532   0.3520994  )
       104           C   tau( 104) = (   0.8663178   0.6546659   0.7954952  )
       105           C   tau( 105) = (   1.2717255   0.4207527   0.1335749  )
       106           C   tau( 106) = (   1.4053671   0.4977431   0.3520459  )
       107           C   tau( 107) = (   0.5946265   0.4976517   0.3520931  )
       108           C   tau( 108) = (   0.9998266   0.4229157   0.7953170  )
       109           C   tau( 109) = (   1.0002596   0.8911181   0.1335506  )
       110           C   tau( 110) = (   0.6673877   0.7693831   0.4644616  )
       111           C   tau( 111) = (   1.3327652   0.6943590   0.5705012  )
       112           C   tau( 112) = (   0.9350947   0.6149961   0.0274103  )
       113           C   tau( 113) = (   1.0651213   0.6148554   0.0274944  )
       114           C   tau( 114) = (   0.9348488   0.2307061   0.5705729  )
       115           C   tau( 115) = (   1.3328389   0.7695856   0.4644449  )
       116           C   tau( 116) = (   0.6672530   0.6942443   0.5705854  )
       117           C   tau( 117) = (   0.7323718   0.8067943   0.5706918  )
       118           C   tau( 118) = (   0.9999912   0.5023129   0.0272655  )
       119           C   tau( 119) = (   1.2677863   0.8069911   0.5706405  )
       120           C   tau( 120) = (   0.9999898   0.1933071   0.4644247  )
       121           C   tau( 121) = (   1.0000255   0.9614329   0.3520911  )
       122           C   tau( 122) = (   1.2676743   0.3479001   0.2458191  )
       123           C   tau( 123) = (   1.0000356   0.6524137   0.7892407  )
       124           C   tau( 124) = (   0.7322418   0.3477263   0.2458648  )
       125           C   tau( 125) = (   0.6671903   0.3851336   0.3520609  )
       126           C   tau( 126) = (   1.0651638   0.9240379   0.2459398  )
       127           C   tau( 127) = (   0.9349086   0.5398667   0.7890120  )
       128           C   tau( 128) = (   1.3327932   0.4604501   0.2459251  )
       129           C   tau( 129) = (   1.3326615   0.3853129   0.3520511  )
       130           C   tau( 130) = (   0.6672636   0.4603609   0.2460018  )
       131           C   tau( 131) = (   1.0649354   0.5397285   0.7890945  )
       132           C   tau( 132) = (   0.9351360   0.9239450   0.2458254  )
       133           H   tau( 133) = (   1.1153654   0.2390440   0.5987878  )
       134           H   tau( 134) = (   0.6492775   0.7799067   0.4099789  )
       135           H   tau( 135) = (   1.3508852   0.6464338   0.5984616  )
       136           H   tau( 136) = (   0.8845960   0.6442277   0.0258249  )
       137           H   tau( 137) = (   1.1156923   0.6439612   0.0259654  )
       138           H   tau( 138) = (   0.8842730   0.2388257   0.5985626  )
       139           H   tau( 139) = (   1.3510218   0.7801597   0.4099965  )
       140           H   tau( 140) = (   0.6490015   0.6463878   0.5985792  )
       141           H   tau( 141) = (   0.7647778   0.8463822   0.5987940  )
       142           H   tau( 142) = (   0.9999151   0.4439664   0.0255566  )
       143           H   tau( 143) = (   1.2354044   0.8466133   0.5987244  )
       144           H   tau( 144) = (   1.0000413   0.1723848   0.4099330  )
       145           H   tau( 145) = (   0.9999672   0.9823525   0.4065851  )
       146           H   tau( 146) = (   1.2352659   0.3083124   0.2177204  )
       147           H   tau( 147) = (   1.0001104   0.7107606   0.7909541  )
       148           H   tau( 148) = (   0.7646207   0.3081017   0.2177829  )
       149           H   tau( 149) = (   0.6490037   0.3745649   0.4065098  )
       150           H   tau( 150) = (   1.1157396   0.9159204   0.2179529  )
       151           H   tau( 151) = (   0.8843376   0.5107619   0.7905470  )
       152           H   tau( 152) = (   1.3510430   0.5083072   0.2179321  )
       153           H   tau( 153) = (   1.3507702   0.3747889   0.4065350  )
       154           H   tau( 154) = (   0.6491436   0.5082854   0.2180403  )
       155           H   tau( 155) = (   1.1154352   0.5105002   0.7906840  )
       156           H   tau( 156) = (   0.8846455   0.9156949   0.2177258  )

     number of k points=     1  Marzari-Vanderbilt smearing, width (Ry)=  0.0100
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   1.0000000

     Dense  grid:  9500222 G-vectors     FFT dimensions: ( 375, 375, 375)

     Smooth grid:  2403582 G-vectors     FFT dimensions: ( 240, 240, 240)

     Estimated max dynamical RAM per process >    1192.01Mb

     Estimated total allocated dynamical RAM >   33376.19Mb
     Generating pointlists ...
     new r_m :   0.0241 (alat units)  0.8475 (a.u.) for type    1
     new r_m :   0.0241 (alat units)  0.8475 (a.u.) for type    2
     new r_m :   0.0283 (alat units)  0.9961 (a.u.) for type    3
     new r_m :   0.0434 (alat units)  1.5282 (a.u.) for type    4

     Initial potential from superposition of free atoms
     Check: negative starting charge=(component1):   -0.000918
     Check: negative starting charge=(component2):   -0.000918

     starting charge  731.85490, renormalised to  732.00000

     negative rho (up, down):  9.179E-04 9.179E-04


     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     %                                                                      %
     % You are using vdW-DF, which was implemented by the Thonhauser group. %
     % Please cite the following two papers that made this development      %
     % possible and the two reviews that describe the various versions:     %
     %                                                                      %
     %   T. Thonhauser et al., PRL 115, 136402 (2015).                      %
     %   T. Thonhauser et al., PRB 76, 125112 (2007).                       %
     %   K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015).             %
     %   D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). %
     %                                                                      %
     %                                                                      %
     % If you are calculating the stress with vdW-DF, please also cite:     %
     %                                                                      %
     %   R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012).   %
     %                                                                      %
     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


     Starting wfc are  612 randomized atomic wfcs

     total cpu time spent up to now is      817.2 secs

     per-process dynamical memory:   878.5 Mb

     Self-consistent Calculation

     iteration #  1     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  6.0

     negative rho (up, down):  3.173E-04 3.190E-04

     total cpu time spent up to now is     2800.8 secs

     total energy              =   -3854.08220345 Ry
     Harris-Foulkes estimate   =   -3871.25690785 Ry
     estimated scf accuracy    <      24.84536204 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.07 Bohr mag/cell

     iteration #  2     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.39E-03,  avg # of iterations =  6.5

     negative rho (up, down):  5.148E-04 5.175E-04

     total cpu time spent up to now is     5043.7 secs

     total energy              =   -3855.27001924 Ry
     Harris-Foulkes estimate   =   -3874.07932088 Ry
     estimated scf accuracy    <      40.42750699 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.03 Bohr mag/cell

     iteration #  3     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.39E-03,  avg # of iterations =  4.0

     negative rho (up, down):  8.251E-04 8.271E-04

     total cpu time spent up to now is     6725.0 secs

     total energy              =   -3857.75669048 Ry
     Harris-Foulkes estimate   =   -3866.17804508 Ry
     estimated scf accuracy    <      39.40110064 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.04 Bohr mag/cell

     iteration #  4     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.39E-03,  avg # of iterations =  4.5

     negative rho (up, down):  8.391E-04 8.408E-04

     total cpu time spent up to now is     8103.8 secs

     total energy              =   -3855.99362964 Ry
     Harris-Foulkes estimate   =   -3868.19704008 Ry
     estimated scf accuracy    <     160.29857346 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.06 Bohr mag/cell

     iteration #  5     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.39E-03,  avg # of iterations =  3.0

     negative rho (up, down):  7.196E-04 7.197E-04

     total cpu time spent up to now is     9461.9 secs

     total energy              =   -3860.85312232 Ry
     Harris-Foulkes estimate   =   -3866.80115825 Ry
     estimated scf accuracy    <      65.86678656 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.05 Bohr mag/cell

     iteration #  6     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.39E-03,  avg # of iterations =  2.0

     negative rho (up, down):  5.908E-04 5.909E-04

     total cpu time spent up to now is    10790.8 secs

     total energy              =   -3863.43945540 Ry
     Harris-Foulkes estimate   =   -3865.70055521 Ry
     estimated scf accuracy    <      11.74332326 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.03 Bohr mag/cell

     iteration #  7     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.60E-03,  avg # of iterations =  2.0

     negative rho (up, down):  6.588E-04 6.582E-04

     total cpu time spent up to now is    12137.6 secs

     total energy              =   -3863.99198765 Ry
     Harris-Foulkes estimate   =   -3865.57364620 Ry
     estimated scf accuracy    <       8.97641849 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.02 Bohr mag/cell

     iteration #  8     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.23E-03,  avg # of iterations =  2.5

     negative rho (up, down):  6.280E-04 6.272E-04

     total cpu time spent up to now is    13480.8 secs

     total energy              =   -3864.07012254 Ry
     Harris-Foulkes estimate   =   -3864.52572331 Ry
     estimated scf accuracy    <       4.81617932 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.02 Bohr mag/cell

     iteration #  9     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.58E-04,  avg # of iterations =  1.5

     negative rho (up, down):  6.282E-04 6.275E-04

     total cpu time spent up to now is    14866.9 secs

     total energy              =   -3864.13778387 Ry
     Harris-Foulkes estimate   =   -3864.48849793 Ry
     estimated scf accuracy    <       3.63602160 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.02 Bohr mag/cell

     iteration # 10     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.97E-04,  avg # of iterations =  1.0

     negative rho (up, down):  6.090E-04 6.082E-04

     total cpu time spent up to now is    16220.2 secs

     total energy              =   -3864.16832811 Ry
     Harris-Foulkes estimate   =   -3864.41210605 Ry
     estimated scf accuracy    <       2.77423620 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.02 Bohr mag/cell

     iteration # 11     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.79E-04,  avg # of iterations =  2.5

     negative rho (up, down):  6.331E-04 6.324E-04

     total cpu time spent up to now is    17573.0 secs

     total energy              =   -3864.18320821 Ry
     Harris-Foulkes estimate   =   -3864.32287148 Ry
     estimated scf accuracy    <       2.55000519 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 12     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.48E-04,  avg # of iterations =  1.0

     negative rho (up, down):  6.223E-04 6.223E-04

     total cpu time spent up to now is    18919.0 secs

     total energy              =   -3864.13099410 Ry
     Harris-Foulkes estimate   =   -3864.27433790 Ry
     estimated scf accuracy    <       0.53746327 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 13     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.34E-05,  avg # of iterations = 17.5

     negative rho (up, down):  9.836E-04 9.830E-04

     total cpu time spent up to now is    20793.2 secs

     total energy              =   -3863.87054388 Ry
     Harris-Foulkes estimate   =   -3864.49447589 Ry
     estimated scf accuracy    <       5.66831350 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.02 Bohr mag/cell

     iteration # 14     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.34E-05,  avg # of iterations = 12.0

     negative rho (up, down):  1.135E-03 1.135E-03

     total cpu time spent up to now is    22563.1 secs

     total energy              =   -3862.51224229 Ry
     Harris-Foulkes estimate   =   -3865.13484514 Ry
     estimated scf accuracy    <      50.56787556 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 15     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.34E-05,  avg # of iterations =  8.0

     negative rho (up, down):  8.688E-04 8.686E-04

     total cpu time spent up to now is    24271.3 secs

     total energy              =   -3864.02872029 Ry
     Harris-Foulkes estimate   =   -3864.37102666 Ry
     estimated scf accuracy    <       5.07002226 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 16     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.34E-05,  avg # of iterations =  9.0

     negative rho (up, down):  6.598E-04 6.598E-04

     total cpu time spent up to now is    25714.8 secs

     total energy              =   -3864.14082381 Ry
     Harris-Foulkes estimate   =   -3864.28189632 Ry
     estimated scf accuracy    <       2.18115650 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 17     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.34E-05,  avg # of iterations =  7.5

     negative rho (up, down):  8.268E-04 8.266E-04

     total cpu time spent up to now is    27130.4 secs

     total energy              =   -3864.10849602 Ry
     Harris-Foulkes estimate   =   -3864.35021068 Ry
     estimated scf accuracy    <       4.80834883 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 18     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.34E-05,  avg # of iterations =  2.0

     negative rho (up, down):  6.735E-04 6.733E-04

     total cpu time spent up to now is    28492.5 secs

     total energy              =   -3864.19593448 Ry
     Harris-Foulkes estimate   =   -3864.21862764 Ry
     estimated scf accuracy    <       0.34223898 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 19     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.68E-05,  avg # of iterations =  1.0

     negative rho (up, down):  7.165E-04 7.164E-04

     total cpu time spent up to now is    29880.7 secs

     total energy              =   -3864.18767913 Ry
     Harris-Foulkes estimate   =   -3864.22878351 Ry
     estimated scf accuracy    <       0.83537984 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 20     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.68E-05,  avg # of iterations = 17.0

     negative rho (up, down):  7.535E-04 7.534E-04

     total cpu time spent up to now is    31374.3 secs

     total energy              =   -3864.15647393 Ry
     Harris-Foulkes estimate   =   -3864.24144825 Ry
     estimated scf accuracy    <       1.80461266 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 21     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.68E-05,  avg # of iterations =  9.0

     negative rho (up, down):  7.778E-04 7.778E-04

     total cpu time spent up to now is    32802.8 secs

     total energy              =   -3864.14456370 Ry
     Harris-Foulkes estimate   =   -3864.27586341 Ry
     estimated scf accuracy    <       2.42931741 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 22     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.68E-05,  avg # of iterations =  2.0

     negative rho (up, down):  6.537E-04 6.537E-04

     total cpu time spent up to now is    34184.6 secs

     total energy              =   -3864.19795384 Ry
     Harris-Foulkes estimate   =   -3864.21140855 Ry
     estimated scf accuracy    <       0.19237976 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 23     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.63E-05,  avg # of iterations =  3.0

     negative rho (up, down):  6.608E-04 6.607E-04

     total cpu time spent up to now is    35577.1 secs

     total energy              =   -3864.16972409 Ry
     Harris-Foulkes estimate   =   -3864.20904767 Ry
     estimated scf accuracy    <       0.24723937 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 24     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.63E-05,  avg # of iterations = 13.0

     negative rho (up, down):  7.540E-04 7.540E-04

     total cpu time spent up to now is    37164.4 secs

     total energy              =   -3864.08719066 Ry
     Harris-Foulkes estimate   =   -3864.33386488 Ry
     estimated scf accuracy    <       3.22068182 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 25     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.63E-05,  avg # of iterations = 14.0

     negative rho (up, down):  7.536E-04 7.536E-04

     total cpu time spent up to now is    38733.6 secs

     total energy              =   -3864.15746147 Ry
     Harris-Foulkes estimate   =   -3864.24065595 Ry
     estimated scf accuracy    <       1.47533447 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 26     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.63E-05,  avg # of iterations =  2.0

     negative rho (up, down):  7.256E-04 7.254E-04

     total cpu time spent up to now is    40138.5 secs

     total energy              =   -3864.17621027 Ry
     Harris-Foulkes estimate   =   -3864.22613152 Ry
     estimated scf accuracy    <       0.95921890 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 27     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.63E-05,  avg # of iterations = 12.0

     negative rho (up, down):  7.212E-04 7.212E-04

     total cpu time spent up to now is    41581.4 secs

     total energy              =   -3864.16683894 Ry
     Harris-Foulkes estimate   =   -3864.23136689 Ry
     estimated scf accuracy    <       1.42338470 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 28     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.63E-05,  avg # of iterations =  2.0

     negative rho (up, down):  7.486E-04 7.488E-04

     total cpu time spent up to now is    43029.2 secs

     total energy              =   -3864.17757482 Ry
     Harris-Foulkes estimate   =   -3864.22270781 Ry
     estimated scf accuracy    <       0.96719529 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 29     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.63E-05,  avg # of iterations =  2.0

     negative rho (up, down):  6.456E-04 6.456E-04

     total cpu time spent up to now is    44475.0 secs

     total energy              =   -3864.19261573 Ry
     Harris-Foulkes estimate   =   -3864.20353422 Ry
     estimated scf accuracy    <       0.07122985 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 30     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations = 10.0

     negative rho (up, down):  8.409E-04 8.409E-04

     total cpu time spent up to now is    46307.6 secs

     total energy              =   -3864.12448129 Ry
     Harris-Foulkes estimate   =   -3864.31105967 Ry
     estimated scf accuracy    <       3.33388530 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 31     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations = 10.5

     negative rho (up, down):  6.916E-04 6.916E-04

     total cpu time spent up to now is    48041.9 secs

     total energy              =   -3864.18758972 Ry
     Harris-Foulkes estimate   =   -3864.21417931 Ry
     estimated scf accuracy    <       0.54397168 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 32     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations = 10.0

     negative rho (up, down):  7.494E-04 7.495E-04

     total cpu time spent up to now is    49632.4 secs

     total energy              =   -3864.15850719 Ry
     Harris-Foulkes estimate   =   -3864.23970576 Ry
     estimated scf accuracy    <       1.71102617 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 33     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations = 13.0

     negative rho (up, down):  7.703E-04 7.702E-04

     total cpu time spent up to now is    51300.0 secs

     total energy              =   -3864.15655415 Ry
     Harris-Foulkes estimate   =   -3864.24894325 Ry
     estimated scf accuracy    <       1.70812668 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 34     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations = 15.0

     negative rho (up, down):  6.707E-04 6.707E-04

     total cpu time spent up to now is    52904.2 secs

     total energy              =   -3864.18210303 Ry
     Harris-Foulkes estimate   =   -3864.21497428 Ry
     estimated scf accuracy    <       0.50818705 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 35     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations = 10.0

     negative rho (up, down):  7.926E-04 7.925E-04

     total cpu time spent up to now is    54514.1 secs

     total energy              =   -3864.13570995 Ry
     Harris-Foulkes estimate   =   -3864.26314487 Ry
     estimated scf accuracy    <       2.53866383 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 36     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     1 eigenvalues not converged in regterg
     c_bands:  1 eigenvalues not converged
     ethr =  9.73E-06,  avg # of iterations = 17.5

     negative rho (up, down):  8.757E-04 8.756E-04

     total cpu time spent up to now is    56382.2 secs

     total energy              =   -3864.12313150 Ry
     Harris-Foulkes estimate   =   -3864.33661600 Ry
     estimated scf accuracy    <       3.16004944 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 37     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations = 12.0

     negative rho (up, down):  7.544E-04 7.545E-04

     total cpu time spent up to now is    58380.6 secs

     total energy              =   -3864.14079808 Ry
     Harris-Foulkes estimate   =   -3864.34076464 Ry
     estimated scf accuracy    <       2.78036413 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 38     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  8.0

     negative rho (up, down):  8.691E-04 8.690E-04

     total cpu time spent up to now is    60280.6 secs

     total energy              =   -3864.11317546 Ry
     Harris-Foulkes estimate   =   -3864.31121672 Ry
     estimated scf accuracy    <       2.80247558 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 39     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  9.0

     negative rho (up, down):  1.000E-03 1.000E-03

     total cpu time spent up to now is    62318.6 secs

     total energy              =   -3864.07618830 Ry
     Harris-Foulkes estimate   =   -3864.42317176 Ry
     estimated scf accuracy    <       4.87556211 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 40     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  9.0

     negative rho (up, down):  7.730E-04 7.731E-04

     total cpu time spent up to now is    64242.3 secs

     total energy              =   -3864.10975287 Ry
     Harris-Foulkes estimate   =   -3864.28114983 Ry
     estimated scf accuracy    <       1.99608712 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 41     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations = 17.0

     negative rho (up, down):  1.050E-03 1.049E-03

     total cpu time spent up to now is    66643.5 secs

     total energy              =   -3863.38768882 Ry
     Harris-Foulkes estimate   =   -3864.71199296 Ry
     estimated scf accuracy    <      27.66894761 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 42     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations = 10.0

     negative rho (up, down):  1.056E-03 1.057E-03

     total cpu time spent up to now is    68725.6 secs

     total energy              =   -3863.88579380 Ry
     Harris-Foulkes estimate   =   -3864.53446675 Ry
     estimated scf accuracy    <       9.41787690 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 43     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  9.0

     negative rho (up, down):  9.748E-04 9.747E-04

     total cpu time spent up to now is    70572.4 secs

     total energy              =   -3863.97293815 Ry
     Harris-Foulkes estimate   =   -3864.49602592 Ry
     estimated scf accuracy    <       4.81355661 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 44     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  9.0

     negative rho (up, down):  1.153E-03 1.153E-03

     total cpu time spent up to now is    73110.1 secs

     total energy              =   -3862.51346991 Ry
     Harris-Foulkes estimate   =   -3865.90562608 Ry
     estimated scf accuracy    <      73.21810164 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 45     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  9.0

     negative rho (up, down):  1.192E-03 1.192E-03

     total cpu time spent up to now is    75866.3 secs

     total energy              =   -3863.58648330 Ry
     Harris-Foulkes estimate   =   -3865.07373194 Ry
     estimated scf accuracy    <      18.67154055 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 46     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  9.0

     negative rho (up, down):  9.724E-04 9.728E-04

     total cpu time spent up to now is    78624.7 secs

     total energy              =   -3864.06503987 Ry
     Harris-Foulkes estimate   =   -3864.31029341 Ry
     estimated scf accuracy    <       2.39505499 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 47     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations = 13.5

     negative rho (up, down):  9.926E-04 9.924E-04

     total cpu time spent up to now is    81204.8 secs

     total energy              =   -3863.19455485 Ry
     Harris-Foulkes estimate   =   -3865.01098739 Ry
     estimated scf accuracy    <      33.49225792 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration # 48     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  9.0

     negative rho (up, down):  1.015E-03 1.014E-03

     total cpu time spent up to now is    84000.3 secs

     total energy              =   -3863.90286406 Ry
     Harris-Foulkes estimate   =   -3864.90279276 Ry
     estimated scf accuracy    <       8.03097421 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 49     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  8.0

     negative rho (up, down):  1.128E-03 1.128E-03

     total cpu time spent up to now is    86850.9 secs

     total energy              =   -3863.09823453 Ry
     Harris-Foulkes estimate   =   -3865.11486610 Ry
     estimated scf accuracy    <      29.74502886 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 50     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  9.0

     negative rho (up, down):  1.130E-03 1.130E-03

     total cpu time spent up to now is    90467.6 secs

     total energy              =   -3862.95087135 Ry
     Harris-Foulkes estimate   =   -3865.70323450 Ry
     estimated scf accuracy    <      34.21702889 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 51     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  9.0

     negative rho (up, down):  1.030E-03 1.030E-03

     total cpu time spent up to now is    93391.9 secs

     total energy              =   -3864.10047204 Ry
     Harris-Foulkes estimate   =   -3864.65534901 Ry
     estimated scf accuracy    <       4.86133722 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 52     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  8.0

     negative rho (up, down):  9.283E-04 9.282E-04

     total cpu time spent up to now is    95708.6 secs

     total energy              =   -3864.05345081 Ry
     Harris-Foulkes estimate   =   -3864.30221908 Ry
     estimated scf accuracy    <       1.53091839 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 53     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations = 10.5

     negative rho (up, down):  1.046E-03 1.046E-03

     total cpu time spent up to now is    98743.4 secs

     total energy              =   -3863.37205324 Ry
     Harris-Foulkes estimate   =   -3865.31953662 Ry
     estimated scf accuracy    <      19.11317063 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 54     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  9.0

     negative rho (up, down):  1.066E-03 1.066E-03

     total cpu time spent up to now is   101540.7 secs

     total energy              =   -3863.81357175 Ry
     Harris-Foulkes estimate   =   -3864.67710661 Ry
     estimated scf accuracy    <      12.55818090 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 55     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  9.0

     negative rho (up, down):  8.772E-04 8.771E-04

     total cpu time spent up to now is   103712.5 secs

     total energy              =   -3863.70901949 Ry
     Harris-Foulkes estimate   =   -3864.31886021 Ry
     estimated scf accuracy    <       3.61139664 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 56     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     1 eigenvalues not converged in regterg
     c_bands:  1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged in regterg
     c_bands:  1 eigenvalues not converged
     ethr =  9.73E-06,  avg # of iterations = 20.0

     negative rho (up, down):  1.257E-03 1.257E-03

     total cpu time spent up to now is   107234.0 secs

     total energy              =   -3861.22875104 Ry
     Harris-Foulkes estimate   =   -3867.89069756 Ry
     estimated scf accuracy    <      90.13123895 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 57     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  7.0

     negative rho (up, down):  1.051E-03 1.051E-03

     total cpu time spent up to now is   110442.8 secs

     total energy              =   -3863.91068497 Ry
     Harris-Foulkes estimate   =   -3864.61361951 Ry
     estimated scf accuracy    <       6.41455124 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 58     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  8.0

     negative rho (up, down):  1.022E-03 1.022E-03

     total cpu time spent up to now is   113396.4 secs

     total energy              =   -3863.90320006 Ry
     Harris-Foulkes estimate   =   -3865.05892100 Ry
     estimated scf accuracy    <       8.57094535 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 59     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  9.0

     negative rho (up, down):  9.624E-04 9.622E-04

     total cpu time spent up to now is   115941.0 secs

     total energy              =   -3864.15247950 Ry
     Harris-Foulkes estimate   =   -3864.36395354 Ry
     estimated scf accuracy    <       2.54793866 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 60     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations = 10.0

     negative rho (up, down):  1.010E-03 1.010E-03

     total cpu time spent up to now is   118056.4 secs

     total energy              =   -3864.07518006 Ry
     Harris-Foulkes estimate   =   -3864.43315262 Ry
     estimated scf accuracy    <       4.61005680 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 61     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  9.0

     negative rho (up, down):  8.829E-04 8.829E-04

     total cpu time spent up to now is   120183.1 secs

     total energy              =   -3863.84921425 Ry
     Harris-Foulkes estimate   =   -3864.40180297 Ry
     estimated scf accuracy    <       4.47236542 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 62     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations = 19.0

     negative rho (up, down):  1.086E-03 1.086E-03

     total cpu time spent up to now is   123708.0 secs

     total energy              =   -3862.76217548 Ry
     Harris-Foulkes estimate   =   -3865.78195697 Ry
     estimated scf accuracy    <      35.13968504 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 63     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  9.0

     negative rho (up, down):  1.085E-03 1.085E-03

     total cpu time spent up to now is   126674.7 secs

     total energy              =   -3863.51403707 Ry
     Harris-Foulkes estimate   =   -3865.07161213 Ry
     estimated scf accuracy    <      15.18112393 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 64     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations = 11.0

     negative rho (up, down):  1.004E-03 1.004E-03

     total cpu time spent up to now is   129343.0 secs

     total energy              =   -3863.84063939 Ry
     Harris-Foulkes estimate   =   -3864.53082397 Ry
     estimated scf accuracy    <       4.67949476 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 65     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  9.0

     negative rho (up, down):  1.147E-03 1.147E-03

     total cpu time spent up to now is   132493.7 secs

     total energy              =   -3861.91280585 Ry
     Harris-Foulkes estimate   =   -3867.07333735 Ry
     estimated scf accuracy    <      85.59723645 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 66     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  8.0

     negative rho (up, down):  1.068E-03 1.068E-03

     total cpu time spent up to now is   135380.9 secs

     total energy              =   -3863.94883520 Ry
     Harris-Foulkes estimate   =   -3864.42243111 Ry
     estimated scf accuracy    <       5.07350540 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 67     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  8.0

     negative rho (up, down):  1.082E-03 1.082E-03

     total cpu time spent up to now is   137921.7 secs

     total energy              =   -3863.96526869 Ry
     Harris-Foulkes estimate   =   -3864.77733016 Ry
     estimated scf accuracy    <       7.60577976 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 68     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  8.0

     negative rho (up, down):  8.858E-04 8.859E-04

     total cpu time spent up to now is   140425.8 secs

     total energy              =   -3864.05238332 Ry
     Harris-Foulkes estimate   =   -3864.34985081 Ry
     estimated scf accuracy    <       3.65523454 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 69     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  8.0

     negative rho (up, down):  1.102E-03 1.102E-03

     total cpu time spent up to now is   143265.7 secs

     total energy              =   -3863.04980590 Ry
     Harris-Foulkes estimate   =   -3865.09999941 Ry
     estimated scf accuracy    <      31.09604894 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 70     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  8.5

     negative rho (up, down):  1.223E-03 1.223E-03

     total cpu time spent up to now is   145996.6 secs

     total energy              =   -3862.61779672 Ry
     Harris-Foulkes estimate   =   -3864.95299696 Ry
     estimated scf accuracy    <      39.50090342 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 71     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  8.0

     negative rho (up, down):  1.339E-03 1.339E-03

     total cpu time spent up to now is   149363.8 secs

     total energy              =   -3861.55417366 Ry
     Harris-Foulkes estimate   =   -3867.77308318 Ry
     estimated scf accuracy    <      88.98858144 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 72     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  7.5

     negative rho (up, down):  1.065E-03 1.065E-03

     total cpu time spent up to now is   152488.6 secs

     total energy              =   -3863.97946992 Ry
     Harris-Foulkes estimate   =   -3864.72579442 Ry
     estimated scf accuracy    <       4.76867862 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 73     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations = 12.0

     negative rho (up, down):  1.033E-03 1.033E-03

     total cpu time spent up to now is   154975.6 secs

     total energy              =   -3862.90334467 Ry
     Harris-Foulkes estimate   =   -3864.66253164 Ry
     estimated scf accuracy    <      45.57335728 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 74     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  9.0

     negative rho (up, down):  1.201E-03 1.201E-03

     total cpu time spent up to now is   157711.2 secs

     total energy              =   -3863.71688857 Ry
     Harris-Foulkes estimate   =   -3864.93415198 Ry
     estimated scf accuracy    <      10.63393314 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 75     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  8.5

     negative rho (up, down):  1.098E-03 1.098E-03

     total cpu time spent up to now is   160614.3 secs

     total energy              =   -3862.26536789 Ry
     Harris-Foulkes estimate   =   -3865.44539717 Ry
     estimated scf accuracy    <      77.54245597 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 76     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations = 11.0

     negative rho (up, down):  1.223E-03 1.223E-03

     total cpu time spent up to now is   164003.4 secs

     total energy              =   -3862.34250361 Ry
     Harris-Foulkes estimate   =   -3866.30714435 Ry
     estimated scf accuracy    <      55.19085679 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 77     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  8.0

     negative rho (up, down):  1.135E-03 1.135E-03

     total cpu time spent up to now is   166997.7 secs

     total energy              =   -3863.54937219 Ry
     Harris-Foulkes estimate   =   -3864.81041378 Ry
     estimated scf accuracy    <       6.46868364 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 78     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     1 eigenvalues not converged in regterg
     c_bands:  1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged in regterg
     c_bands:  1 eigenvalues not converged
     ethr =  9.73E-06,  avg # of iterations = 20.0

     negative rho (up, down):  1.104E-03 1.103E-03

     total cpu time spent up to now is   170508.9 secs

     total energy              =   -3860.60945392 Ry
     Harris-Foulkes estimate   =   -3869.33942947 Ry
     estimated scf accuracy    <      99.90966713 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 79     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations = 17.0

     negative rho (up, down):  1.184E-03 1.184E-03

     total cpu time spent up to now is   173995.8 secs

     total energy              =   -3861.66415994 Ry
     Harris-Foulkes estimate   =   -3867.32727273 Ry
     estimated scf accuracy    <      83.78144561 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 80     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations = 15.5

     negative rho (up, down):  1.325E-03 1.325E-03

     total cpu time spent up to now is   177433.9 secs

     total energy              =   -3858.86266756 Ry
     Harris-Foulkes estimate   =   -3870.26821885 Ry
     estimated scf accuracy    <     195.47406242 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 81     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  8.0

     negative rho (up, down):  1.047E-03 1.047E-03

     total cpu time spent up to now is   180982.5 secs

     total energy              =   -3861.99130717 Ry
     Harris-Foulkes estimate   =   -3866.35679885 Ry
     estimated scf accuracy    <      82.62763777 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 82     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     3 eigenvalues not converged in regterg
     c_bands:  3 eigenvalues not converged
     WARNING:     3 eigenvalues not converged in regterg
     c_bands:  3 eigenvalues not converged
     ethr =  9.73E-06,  avg # of iterations = 20.0

     negative rho (up, down):  1.119E-03 1.119E-03

     total cpu time spent up to now is   184406.9 secs

     total energy              =   -3861.22686326 Ry
     Harris-Foulkes estimate   =   -3867.13178882 Ry
     estimated scf accuracy    <      81.35917921 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 83     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations =  8.0

     negative rho (up, down):  1.155E-03 1.155E-03

     total cpu time spent up to now is   187433.4 secs

     total energy              =   -3861.12757240 Ry
     Harris-Foulkes estimate   =   -3868.13720749 Ry
     estimated scf accuracy    <      85.98290363 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 84     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     1 eigenvalues not converged in regterg
     c_bands:  1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged in regterg
     c_bands:  1 eigenvalues not converged
     ethr =  9.73E-06,  avg # of iterations = 20.0

     negative rho (up, down):  1.232E-03 1.232E-03

     total cpu time spent up to now is   191040.3 secs

     total energy              =   -3860.46069936 Ry
     Harris-Foulkes estimate   =   -3866.92776540 Ry
     estimated scf accuracy    <      71.69338877 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 85     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations = 16.5

     negative rho (up, down):  1.426E-03 1.426E-03

     total cpu time spent up to now is   194600.8 secs

     total energy              =   -3861.26751496 Ry
     Harris-Foulkes estimate   =   -3874.67720633 Ry
     estimated scf accuracy    <     112.04997199 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 86     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     1 eigenvalues not converged in regterg
     c_bands:  1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged in regterg
     c_bands:  1 eigenvalues not converged
     ethr =  9.73E-06,  avg # of iterations = 20.0

     negative rho (up, down):  8.649E-04 8.649E-04

     total cpu time spent up to now is   198327.5 secs

     total energy              =   -3861.27105432 Ry
     Harris-Foulkes estimate   =   -3870.89930966 Ry
     estimated scf accuracy    <      93.05886398 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 87     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     1 eigenvalues not converged in regterg
     c_bands:  1 eigenvalues not converged
     ethr =  9.73E-06,  avg # of iterations = 18.5

     negative rho (up, down):  1.161E-03 1.161E-03

     total cpu time spent up to now is   202301.7 secs

     total energy              =   -3859.34162427 Ry
     Harris-Foulkes estimate   =   -3873.52480657 Ry
     estimated scf accuracy    <     104.66988674 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 88     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     2 eigenvalues not converged in regterg
     c_bands:  2 eigenvalues not converged
     WARNING:     2 eigenvalues not converged in regterg
     c_bands:  2 eigenvalues not converged
     ethr =  9.73E-06,  avg # of iterations = 20.0

     negative rho (up, down):  1.297E-03 1.297E-03

     total cpu time spent up to now is   206268.2 secs

     total energy              =   -3856.98359525 Ry
     Harris-Foulkes estimate   =   -3877.07276786 Ry
     estimated scf accuracy    <     183.42097502 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 89     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations = 17.0

     negative rho (up, down):  1.022E-03 1.022E-03

     total cpu time spent up to now is   210089.0 secs

     total energy              =   -3861.38744672 Ry
     Harris-Foulkes estimate   =   -3874.86235497 Ry
     estimated scf accuracy    <     103.95464598 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 90     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     1 eigenvalues not converged in regterg
     c_bands:  1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged in regterg
     c_bands:  1 eigenvalues not converged
     ethr =  9.73E-06,  avg # of iterations = 20.0

     negative rho (up, down):  7.444E-04 7.444E-04

     total cpu time spent up to now is   213816.6 secs

     total energy              =   -3861.14134808 Ry
     Harris-Foulkes estimate   =   -3869.57341074 Ry
     estimated scf accuracy    <      93.66284209 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 91     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations = 16.0

     negative rho (up, down):  8.362E-04 8.362E-04

     total cpu time spent up to now is   217466.9 secs

     total energy              =   -3860.37304331 Ry
     Harris-Foulkes estimate   =   -3876.54993528 Ry
     estimated scf accuracy    <     110.85859821 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 92     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     2 eigenvalues not converged in regterg
     c_bands:  2 eigenvalues not converged
     WARNING:     2 eigenvalues not converged in regterg
     c_bands:  2 eigenvalues not converged
     ethr =  9.73E-06,  avg # of iterations = 20.0

     negative rho (up, down):  1.089E-03 1.089E-03

     total cpu time spent up to now is   221490.0 secs

     total energy              =   -3859.69542026 Ry
     Harris-Foulkes estimate   =   -3876.74244269 Ry
     estimated scf accuracy    <     115.55449022 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 93     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations = 17.0

     negative rho (up, down):  9.988E-04 9.988E-04

     total cpu time spent up to now is   225389.4 secs

     total energy              =   -3858.92837608 Ry
     Harris-Foulkes estimate   =   -3876.53378212 Ry
     estimated scf accuracy    <     111.73517027 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 94     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     2 eigenvalues not converged in regterg
     c_bands:  2 eigenvalues not converged
     WARNING:     2 eigenvalues not converged in regterg
     c_bands:  2 eigenvalues not converged
     ethr =  9.73E-06,  avg # of iterations = 20.0

     negative rho (up, down):  1.545E-03 1.545E-03

     total cpu time spent up to now is   229508.4 secs

     total energy              =   -3857.84677438 Ry
     Harris-Foulkes estimate   =   -3878.16910019 Ry
     estimated scf accuracy    <     129.38847831 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 95     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations = 15.5

     negative rho (up, down):  1.263E-03 1.263E-03

     total cpu time spent up to now is   233649.2 secs

     total energy              =   -3860.39414811 Ry
     Harris-Foulkes estimate   =   -3875.91024250 Ry
     estimated scf accuracy    <     116.21450135 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 96     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     1 eigenvalues not converged in regterg
     c_bands:  1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged in regterg
     c_bands:  1 eigenvalues not converged
     ethr =  9.73E-06,  avg # of iterations = 20.0

     negative rho (up, down):  1.265E-03 1.265E-03

     total cpu time spent up to now is   237709.8 secs

     total energy              =   -3860.15995860 Ry
     Harris-Foulkes estimate   =   -3875.99871660 Ry
     estimated scf accuracy    <     114.96710599 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 97     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations = 19.5

     negative rho (up, down):  1.171E-03 1.171E-03

     total cpu time spent up to now is   241712.6 secs

     total energy              =   -3859.99976972 Ry
     Harris-Foulkes estimate   =   -3875.90119260 Ry
     estimated scf accuracy    <     114.43741840 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 98     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations = 16.0

     negative rho (up, down):  1.304E-03 1.304E-03

     total cpu time spent up to now is   245880.8 secs

     total energy              =   -3857.53062471 Ry
     Harris-Foulkes estimate   =   -3878.42003470 Ry
     estimated scf accuracy    <     188.26618313 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration # 99     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations = 17.0

     negative rho (up, down):  1.417E-03 1.417E-03

     total cpu time spent up to now is   249725.4 secs

     total energy              =   -3859.82059000 Ry
     Harris-Foulkes estimate   =   -3874.66259599 Ry
     estimated scf accuracy    <     112.00600638 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration #100     ecut=   110.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-06,  avg # of iterations = 19.5

     negative rho (up, down):  3.009E-03 3.009E-03

     Magnetic moment per site:
     atom:    1    charge:    8.3575    magn:   -0.0000    constr:    0.0000
     atom:    2    charge:    8.3070    magn:    0.0000    constr:    0.0000
     atom:    3    charge:    8.3225    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    8.3311    magn:    0.0000    constr:    0.0000
     atom:    5    charge:    8.3840    magn:   -0.0000    constr:    0.0000
     atom:    6    charge:    9.0484    magn:    0.0000    constr:    0.0000
     atom:    7    charge:    8.3233    magn:    0.0000    constr:    0.0000
     atom:    8    charge:    8.3762    magn:    0.0000    constr:    0.0000
     atom:    9    charge:    8.4548    magn:    0.0000    constr:    0.0000
     atom:   10    charge:    8.4424    magn:    0.0000    constr:    0.0000
     atom:   11    charge:    8.3374    magn:   -0.0000    constr:    0.0000
     atom:   12    charge:    8.3459    magn:    0.0000    constr:    0.0000
     atom:   13    charge:    3.2771    magn:    0.0000    constr:    0.0000
     atom:   14    charge:    3.2970    magn:    0.0000    constr:    0.0000
     atom:   15    charge:    3.2996    magn:   -0.0000    constr:    0.0000
     atom:   16    charge:    3.2835    magn:   -0.0000    constr:    0.0000
     atom:   17    charge:    3.2943    magn:   -0.0000    constr:    0.0000
     atom:   18    charge:    3.3141    magn:    0.0000    constr:    0.0000
     atom:   19    charge:    3.3033    magn:    0.0000    constr:    0.0000
     atom:   20    charge:    3.2799    magn:   -0.0000    constr:    0.0000
     atom:   21    charge:    3.2552    magn:   -0.0000    constr:    0.0000
     atom:   22    charge:    3.2651    magn:   -0.0000    constr:    0.0000
     atom:   23    charge:    3.2892    magn:   -0.0000    constr:    0.0000
     atom:   24    charge:    3.2848    magn:    0.0000    constr:    0.0000
     atom:   25    charge:    3.2612    magn:    0.0000    constr:    0.0000
     atom:   26    charge:    3.2967    magn:    0.0000    constr:    0.0000
     atom:   27    charge:    3.2839    magn:    0.0000    constr:    0.0000
     atom:   28    charge:    3.3013    magn:   -0.0000    constr:    0.0000
     atom:   29    charge:    3.2855    magn:    0.0000    constr:    0.0000
     atom:   30    charge:    3.2838    magn:   -0.0000    constr:    0.0000
     atom:   31    charge:    3.2639    magn:    0.0000    constr:    0.0000
     atom:   32    charge:    3.2546    magn:   -0.0000    constr:    0.0000
     atom:   33    charge:    3.2792    magn:   -0.0000    constr:    0.0000
     atom:   34    charge:    3.3032    magn:    0.0000    constr:    0.0000
     atom:   35    charge:    3.2956    magn:   -0.0000    constr:    0.0000
     atom:   36    charge:    3.3179    magn:    0.0000    constr:    0.0000
     atom:   37    charge:    3.3030    magn:   -0.0000    constr:    0.0000
     atom:   38    charge:    3.2780    magn:   -0.0000    constr:    0.0000
     atom:   39    charge:    3.2842    magn:    0.0000    constr:    0.0000
     atom:   40    charge:    3.2996    magn:   -0.0000    constr:    0.0000
     atom:   41    charge:    3.3119    magn:    0.0000    constr:    0.0000
     atom:   42    charge:    3.2974    magn:   -0.0000    constr:    0.0000
     atom:   43    charge:    3.2805    magn:   -0.0000    constr:    0.0000
     atom:   44    charge:    3.3028    magn:    0.0000    constr:    0.0000
     atom:   45    charge:    3.2646    magn:   -0.0000    constr:    0.0000
     atom:   46    charge:    3.2547    magn:   -0.0000    constr:    0.0000
     atom:   47    charge:    3.2877    magn:    0.0000    constr:    0.0000
     atom:   48    charge:    3.2911    magn:   -0.0000    constr:    0.0000
     atom:   49    charge:    3.2991    magn:    0.0000    constr:    0.0000
     atom:   50    charge:    3.2670    magn:   -0.0000    constr:    0.0000
     atom:   51    charge:    3.2995    magn:   -0.0000    constr:    0.0000
     atom:   52    charge:    3.2796    magn:    0.0000    constr:    0.0000
     atom:   53    charge:    3.2871    magn:   -0.0000    constr:    0.0000
     atom:   54    charge:    3.2859    magn:   -0.0000    constr:    0.0000
     atom:   55    charge:    3.2540    magn:   -0.0000    constr:    0.0000
     atom:   56    charge:    3.2641    magn:   -0.0000    constr:    0.0000
     atom:   57    charge:    3.3025    magn:    0.0000    constr:    0.0000
     atom:   58    charge:    3.2816    magn:   -0.0000    constr:    0.0000
     atom:   59    charge:    3.3118    magn:    0.0000    constr:    0.0000
     atom:   60    charge:    3.2947    magn:   -0.0000    constr:    0.0000
     atom:   61    charge:    0.8635    magn:   -0.0000    constr:    0.0000
     atom:   62    charge:    0.8340    magn:    0.0000    constr:    0.0000
     atom:   63    charge:    0.8609    magn:    0.0000    constr:    0.0000
     atom:   64    charge:    0.8628    magn:   -0.0000    constr:    0.0000
     atom:   65    charge:    0.8643    magn:   -0.0000    constr:    0.0000
     atom:   66    charge:    0.8636    magn:   -0.0000    constr:    0.0000
     atom:   67    charge:    0.8640    magn:    0.0000    constr:    0.0000
     atom:   68    charge:    0.8642    magn:   -0.0000    constr:    0.0000
     atom:   69    charge:    0.8634    magn:    0.0000    constr:    0.0000
     atom:   70    charge:    0.8634    magn:    0.0000    constr:    0.0000
     atom:   71    charge:    0.8609    magn:    0.0000    constr:    0.0000
     atom:   72    charge:    0.8608    magn:   -0.0000    constr:    0.0000
     atom:   73    charge:    0.8635    magn:   -0.0000    constr:    0.0000
     atom:   74    charge:    0.8634    magn:   -0.0000    constr:    0.0000
     atom:   75    charge:    0.8637    magn:    0.0000    constr:    0.0000
     atom:   76    charge:    0.8629    magn:    0.0000    constr:    0.0000
     atom:   77    charge:    0.8635    magn:    0.0000    constr:    0.0000
     atom:   78    charge:    0.8642    magn:    0.0000    constr:    0.0000
     atom:   79    charge:    0.8634    magn:   -0.0000    constr:    0.0000
     atom:   80    charge:    0.8634    magn:    0.0000    constr:    0.0000
     atom:   81    charge:    0.8607    magn:    0.0000    constr:    0.0000
     atom:   82    charge:    0.8616    magn:    0.0000    constr:    0.0000
     atom:   83    charge:    0.8630    magn:   -0.0000    constr:    0.0000
     atom:   84    charge:    0.8630    magn:   -0.0000    constr:    0.0000
     atom:   85    charge:    0.8640    magn:   -0.0000    constr:    0.0000
     atom:   86    charge:    0.8654    magn:    0.0000    constr:    0.0000
     atom:   87    charge:    0.8296    magn:    0.0000    constr:    0.0000
     atom:   88    charge:    0.8332    magn:    0.0000    constr:    0.0000
     atom:   89    charge:    0.8289    magn:   -0.0000    constr:    0.0000
     atom:   90    charge:    0.8269    magn:   -0.0000    constr:    0.0000
     atom:   91    charge:    0.8272    magn:    0.0000    constr:    0.0000
     atom:   92    charge:    0.8296    magn:    0.0000    constr:    0.0000
     atom:   93    charge:    0.8285    magn:    0.0000    constr:    0.0000
     atom:   94    charge:    0.8298    magn:   -0.0000    constr:    0.0000
     atom:   95    charge:    0.8296    magn:    0.0000    constr:    0.0000
     atom:   96    charge:    0.8326    magn:    0.0000    constr:    0.0000
     atom:   97    charge:    0.8358    magn:   -0.0000    constr:    0.0000
     atom:   98    charge:    0.8432    magn:    0.0000    constr:    0.0000
     atom:   99    charge:    0.8314    magn:    0.0000    constr:    0.0000
     atom:  100    charge:    0.8295    magn:    0.0000    constr:    0.0000
     atom:  101    charge:    0.8312    magn:    0.0000    constr:    0.0000
     atom:  102    charge:    0.8339    magn:   -0.0000    constr:    0.0000
     atom:  103    charge:    0.8349    magn:   -0.0000    constr:    0.0000
     atom:  104    charge:    0.8297    magn:    0.0000    constr:    0.0000
     atom:  105    charge:    0.8301    magn:    0.0000    constr:    0.0000
     atom:  106    charge:    0.8286    magn:    0.0000    constr:    0.0000
     atom:  107    charge:    0.8289    magn:    0.0000    constr:    0.0000
     atom:  108    charge:    0.8269    magn:    0.0000    constr:    0.0000
     atom:  109    charge:    0.8276    magn:    0.0000    constr:    0.0000
     atom:  110    charge:    0.8601    magn:    0.0000    constr:    0.0000
     atom:  111    charge:    0.8622    magn:    0.0000    constr:    0.0000
     atom:  112    charge:    0.8587    magn:   -0.0000    constr:    0.0000
     atom:  113    charge:    0.8566    magn:    0.0000    constr:    0.0000
     atom:  114    charge:    0.8630    magn:    0.0000    constr:    0.0000
     atom:  115    charge:    0.8629    magn:    0.0000    constr:    0.0000
     atom:  116    charge:    0.8575    magn:   -0.0000    constr:    0.0000
     atom:  117    charge:    0.8573    magn:   -0.0000    constr:    0.0000
     atom:  118    charge:    0.8580    magn:   -0.0000    constr:    0.0000
     atom:  119    charge:    0.8612    magn:   -0.0000    constr:    0.0000
     atom:  120    charge:    0.8619    magn:   -0.0000    constr:    0.0000
     atom:  121    charge:    0.8639    magn:   -0.0000    constr:    0.0000
     atom:  122    charge:    0.8591    magn:   -0.0000    constr:    0.0000
     atom:  123    charge:    0.8576    magn:    0.0000    constr:    0.0000
     atom:  124    charge:    0.8606    magn:    0.0000    constr:    0.0000
     atom:  125    charge:    0.8604    magn:   -0.0000    constr:    0.0000
     atom:  126    charge:    0.8651    magn:    0.0000    constr:    0.0000
     atom:  127    charge:    0.8577    magn:    0.0000    constr:    0.0000
     atom:  128    charge:    0.8590    magn:    0.0000    constr:    0.0000
     atom:  129    charge:    0.8577    magn:   -0.0000    constr:    0.0000
     atom:  130    charge:    0.8629    magn:    0.0000    constr:    0.0000
     atom:  131    charge:    0.8585    magn:    0.0000    constr:    0.0000
     atom:  132    charge:    0.8647    magn:    0.0000    constr:    0.0000
     atom:  133    charge:    0.4980    magn:   -0.0000    constr:    0.0000
     atom:  134    charge:    0.4990    magn:   -0.0000    constr:    0.0000
     atom:  135    charge:    0.4980    magn:   -0.0000    constr:    0.0000
     atom:  136    charge:    0.4986    magn:   -0.0000    constr:    0.0000
     atom:  137    charge:    0.4978    magn:    0.0000    constr:    0.0000
     atom:  138    charge:    0.4987    magn:   -0.0000    constr:    0.0000
     atom:  139    charge:    0.4990    magn:    0.0000    constr:    0.0000
     atom:  140    charge:    0.4969    magn:   -0.0000    constr:    0.0000
     atom:  141    charge:    0.4980    magn:   -0.0000    constr:    0.0000
     atom:  142    charge:    0.4972    magn:    0.0000    constr:    0.0000
     atom:  143    charge:    0.4987    magn:   -0.0000    constr:    0.0000
     atom:  144    charge:    0.4988    magn:   -0.0000    constr:    0.0000
     atom:  145    charge:    0.4979    magn:    0.0000    constr:    0.0000
     atom:  146    charge:    0.4982    magn:    0.0000    constr:    0.0000
     atom:  147    charge:    0.4979    magn:   -0.0000    constr:    0.0000
     atom:  148    charge:    0.4985    magn:   -0.0000    constr:    0.0000
     atom:  149    charge:    0.4980    magn:   -0.0000    constr:    0.0000
     atom:  150    charge:    0.4984    magn:    0.0000    constr:    0.0000
     atom:  151    charge:    0.4981    magn:   -0.0000    constr:    0.0000
     atom:  152    charge:    0.4981    magn:    0.0000    constr:    0.0000
     atom:  153    charge:    0.4974    magn:   -0.0000    constr:    0.0000
     atom:  154    charge:    0.4989    magn:   -0.0000    constr:    0.0000
     atom:  155    charge:    0.4981    magn:   -0.0000    constr:    0.0000
     atom:  156    charge:    0.4996    magn:    0.0000    constr:    0.0000

     total cpu time spent up to now is   253730.5 secs

     total energy              =   -3856.92327176 Ry
     Harris-Foulkes estimate   =   -3878.43668354 Ry
     estimated scf accuracy    <     167.58741344 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     End of self-consistent calculation

     convergence NOT achieved after 100 iterations: stopping

     Writing output data file CuBTC_2.save

     init_run     :    804.68s CPU    811.28s WALL (       1 calls)
     electrons    : 251279.19s CPU 252917.41s WALL (       1 calls)

     Called by init_run:
     wfcinit      :    598.14s CPU    601.09s WALL (       1 calls)
     potinit      :     59.50s CPU     61.12s WALL (       1 calls)

     Called by electrons:
     c_bands      : 212481.18s CPU 213503.12s WALL (     100 calls)
     sum_band     :  25372.00s CPU  25673.10s WALL (     100 calls)
     v_of_rho     :   5701.12s CPU   5855.21s WALL (     101 calls)
     newd         :   7447.39s CPU   7602.63s WALL (     101 calls)
     mix_rho      :    240.23s CPU    247.10s WALL (     100 calls)

     Called by c_bands:
     init_us_2    :     64.27s CPU     64.73s WALL (     402 calls)
     regterg      : 210395.94s CPU 211351.83s WALL (     200 calls)

     Called by sum_band:
     sum_band:bec :      1.23s CPU      1.23s WALL (     200 calls)
     addusdens    :  12544.32s CPU  12768.54s WALL (     100 calls)

     Called by *egterg:
     h_psi        :  72745.47s CPU  72943.98s WALL (    2318 calls)
     s_psi        :  24144.37s CPU  24162.62s WALL (    2318 calls)
     g_psi        :     24.97s CPU     25.09s WALL (    2116 calls)
     rdiaghg      :   7341.64s CPU   7347.04s WALL (    2316 calls)

     Called by h_psi:
     h_psi:pot    :  72691.22s CPU  72889.13s WALL (    2318 calls)
     h_psi:calbec :  31564.97s CPU  31649.77s WALL (    2318 calls)
     vloc_psi     :  16990.02s CPU  17092.41s WALL (    2318 calls)
     add_vuspsi   :  24136.18s CPU  24146.91s WALL (    2318 calls)

     General routines
     calbec       :  41023.73s CPU  41149.82s WALL (    2518 calls)
     fft          :  10433.95s CPU  10567.20s WALL (    9589 calls)
     ffts         :     49.39s CPU     49.71s WALL (     402 calls)
     fftw         :  16281.56s CPU  16395.68s WALL (  337224 calls)
     interpolate  :    231.39s CPU    232.53s WALL (     402 calls)
     davcio       :      1.77s CPU     52.76s WALL (    2528 calls)

     Parallel routines
     fft_scatter  :  17040.70s CPU  17275.21s WALL (  347215 calls)

     PWSCF        :     2d   22h 1m CPU        2d   22h28m WALL


   This run was terminated on:   2:35: 9  16Jan2017            

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


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