[Pw_forum] results of vc-relax

Elie Moujaes elie.moujaes at hotmail.co.uk
Sat Sep 10 18:37:12 CEST 2011


Dear all,
I have relaxed my 60 Carbon atom system using four k points . everything went ok but i could not understand the final steps of the calculation. I have reached a total force of 0.002024 and a pressure of 0.00 and then teh final positions of the atoms and unit cell were printed. After that a scf calculation started running but with old coordinates where the total force is 0.03 (Of course I will do an scf calculation later with higher points)! I didnt quite understand this final step. i will post the related output for you:
convergence has
been achieved in   7 iterations



     Forces acting on atoms
(Ry/au):



     atom   1 type 
1   force =    -0.00023166   -0.00022854    0.00000000

     atom   2 type 
1   force =    -0.00009534   -0.00027625    0.00000000

     atom   3 type 
1   force =     0.00003632   -0.00007034    0.00000000

     atom   4 type 
1   force =    -0.00007340   -0.00041637    0.00000000

     atom   5 type 
1   force =     0.00042431   -0.00021307    0.00000000

     atom   6 type 
1   force =     0.00018754   -0.00011456    0.00000000

     atom   7 type 
1   force =    -0.00013707   -0.00022276    0.00000000

     atom   8 type 
1   force =    -0.00003971   -0.00020683    0.00000000

     atom   9 type 
1   force =     0.00010279   -0.00012422    0.00000000

     atom 
10 type  1   force =   
-0.00039366   -0.00010300    0.00000000

     atom 
11 type  1   force =    
0.00005799   -0.00015878    0.00000000

     atom 
12 type  1   force =   
-0.00002702    0.00003237    0.00000000

     atom 
13 type  1   force =    
0.00007204   -0.00008913    0.00000000

     atom 
14 type  1   force =    
0.00017616    0.00003631    0.00000000

     atom 
15 type  1   force =   
-0.00014275    0.00000748    0.00000000

     atom 
16 type  1   force =    
0.00007827   -0.00009404    0.00000000

     atom 
17 type  1   force =   
-0.00023149    0.00016841    0.00000000

     atom 
18 type  1   force =   
-0.00007341    0.00022488    0.00000000

     atom 
19 type  1   force =   
-0.00001971    0.00011783    0.00000000

     atom 
20 type  1   force =   
-0.00008179    0.00033161    0.00000000

     atom 
21 type  1   force =   
-0.00000977    0.00022661    0.00000000

     atom 
22 type  1   force =    
0.00012017    0.00013798    0.00000000

     atom 
23 type  1   force =    
0.00006171    0.00037856    0.00000000

     atom 
24 type  1   force =    
0.00011989    0.00032499    0.00000000

     atom 
25 type  1   force =   
-0.00016956    0.00023528    0.00000000

     atom 
26 type  1   force =   
-0.00017283    0.00017027    0.00000000

     atom 
27 type  1   force =    
0.00015045    0.00031582    0.00000000

     atom 
28 type  1   force =   
-0.00009814    0.00021713    0.00000000

     atom 
29 type  1   force =    
0.00009981    0.00035732    0.00000000

     atom 
30 type  1   force =    
0.00018150    0.00026185    0.00000000

     atom 
31 type  1   force =   
-0.00021448    0.00030953    0.00000000

     atom 
32 type  1   force =   
-0.00008300    0.00012988    0.00000000

     atom 
33 type  1   force =    
0.00013930    0.00045118    0.00000000

     atom 
34 type  1   force =   
-0.00002760    0.00003752    0.00000000

     atom 
35 type  1   force =   
-0.00002660    0.00029332    0.00000000

     atom 
36 type  1   force =    
0.00017202    0.00004516    0.00000000

     atom 
37 type  1   force =   
-0.00008425    0.00025324    0.00000000

     atom 
38 type  1   force =    
0.00001440    0.00016061    0.00000000

     atom 
39 type  1   force =   
-0.00002197    0.00019880    0.00000000

     atom 
40 type  1   force =    
0.00000585    0.00014696    0.00000000

     atom 
41 type  1   force =    
0.00000235    0.00018258    0.00000000

     atom 
42 type  1   force =   
-0.00002749   -0.00002578    0.00000000

     atom 
43 type  1   force =    
0.00007404    0.00000508    0.00000000

     atom 
44 type  1   force =   
-0.00018007   -0.00012389    0.00000000

     atom 
45 type  1   force =    
0.00005834    0.00007620    0.00000000

     atom 
46 type  1   force =   
-0.00012551    0.00000512    0.00000000

     atom 
47 type  1   force =    
0.00017256   -0.00003766    0.00000000

     atom 
48 type  1   force =   
-0.00004018   -0.00020654    0.00000000

     atom 
49 type  1   force =   
-0.00000882   -0.00014507   
0.00000000

     atom 
50 type  1   force =    
0.00005372   -0.00033296    0.00000000

     atom 
51 type  1   force =    
0.00011833   -0.00019327    0.00000000

     atom 
52 type  1   force =    
0.00000983   -0.00023736    0.00000000

     atom  53
type  1  
force =    -0.00006016   -0.00032603    0.00000000

     atom 
54 type  1   force =    
0.00012524   -0.00036276    0.00000000

     atom 
55 type  1   force =   
-0.00013815   -0.00016926    0.00000000

     atom 
56 type  1   force =   
 0.00008094   -0.00034827    0.00000000

     atom 
57 type  1   force =   
-0.00004248   -0.00026122    0.00000000

     atom 
58 type  1   force =    
0.00014510   -0.00027006    0.00000000

     atom 
59 type  1   force =   
-0.00010882   -0.00020553    0.00000000

     atom 
60 type  1   force =    
0.00014590   -0.00027631    0.00000000



     Total force =     0.002024     Total SCF correction =     0.000078





     entering subroutine stress ...



          total   stress 
(Ry/bohr**3)                   (kbar)     P=   
0.00

   0.00000014   0.00000012  
0.00000000          0.02      0.02     
0.00

   0.00000012  -0.00000031  
0.00000000          0.02     -0.05     
0.00

   0.00000000   0.00000000  
0.00000009          0.00      0.00     
0.01





     bfgs converged in  15 scf cycles and  14 bfgs steps

     (criteria: energy < 0.10E-03,
force < 0.10E-02, cell < 0.50E+00)



     End of BFGS Geometry
Optimization



     Final enthalpy =    -676.9794620807 Ry

Begin final coordinates

     new unit-cell volume =   5168.18192 a.u.^3 (   765.84554 Ang^3 )



CELL_PARAMETERS (alat=  1.88972599)

  23.648229443   0.000425529  
0.000000000

  -0.000095218   6.384489590  
0.000000000

   0.000000000   0.000000000  
5.072434769



ATOMIC_POSITIONS (angstrom)

C      -11.136635697  -3.462306145  
0.000000000

C      -10.478248630  -1.147614255  
0.000000000

C      -11.831433427  -6.994032994  
0.000000000

C      -11.831426674  -5.638563353  
0.000000000

C      -10.751387047  -4.799215722  
0.000000000

C      -10.160334791  -2.499053350   0.000000000

C       -8.820668361  -2.960993563  
0.000000000

C       -8.043295525  -0.710539223  
0.000000000

C       -9.363023219  -6.653337450  
0.000000000

C       -9.511314668  -5.268108139  
0.000000000

C       -8.497854102  -4.325198994  
0.000000000

C       -7.761245789  -2.065281692  
0.000000000

C       -6.442142553  -2.516348715  
0.000000000

C       -5.685573272  -0.238451645  
0.000000000

C       -6.989896238  -6.169999771  
0.000000000

C       -7.207798311  -4.786862653  
0.000000000

C       -6.153437661  -3.877761795  
0.000000000

C       -5.398176759  -1.599624265  
0.000000000

C       -4.078396507  -2.050650891  
0.000000000

C       -3.340982884   0.209300608  
0.000000000

C       -4.630779203  -5.713828103  
0.000000000

C       -4.848966184  -4.330636815  
0.000000000

C       -3.795853019  -3.405318190  
0.000000000

C       -3.018563685  -1.154861107  
0.000000000

C       -1.678573660  -1.616001416  
0.000000000

C       -1.087440337   0.684516495  
0.000000000

C       -2.327541272  -5.231835461  
0.000000000

C       -2.475783043  -3.846502013  
0.000000000

C       -1.360942672  -2.967250287  
0.000000000

C       -0.702083537  -0.652215387  
0.000000000

C        0.687083107  -0.651398642  
0.000000000

C        1.072296278   0.685565405  
0.000000000

C       -0.007674180  -4.859628510  
0.000000000

C       -0.007610206  -3.504149321  
0.000000000

C        1.345555343  -2.966021775  
0.000000000

C        1.663374840  -1.614518332  
0.000000000

C        3.002953819  -1.152262641  
0.000000000

C        3.325731725   0.212052928  
0.000000000

C        2.312305445  -5.229824491  
0.000000000

C        2.460749293  -3.844602171  
0.000000000

C        3.780526654  -3.402480615  
0.000000000

C        4.062412584  -2.047656710  
0.000000000

C        5.381344182  -1.596005055  
0.000000000

C        5.670104386  -0.234973803  
0.000000000

C        4.615837048  -5.710336246  
0.000000000

C        4.833886474  -4.327275491  
0.000000000

C        6.138479775  -3.874324380  
0.000000000

C        6.425872787  -2.512933055  
0.000000000

C        7.745740874  -2.062243128  
0.000000000

C        8.028161853  -0.707596134  
0.000000000

C        6.974965715  -6.166773894  
0.000000000

C        7.193137352  -4.783632176  
0.000000000

C        8.483235865  -4.322476098 
 0.000000000

C        8.805570186  -2.958360122  
0.000000000

C       10.145677264  -2.497405347  
0.000000000

C       10.463256819  -1.146031873  
0.000000000

C        9.348525512  -6.651067918  
0.000000000

C        9.496705023  -5.265832962  
0.000000000

C       10.737029931  -4.797874340  
0.000000000

C       11.122334580  -3.461139408  
0.000000000

End final coordinates







     A final scf calculation at the
relaxed structure.



     The G-vectors are recalculated.


 

   Stick Mesh

   ----------

   nst = 
6309,  nstw =  1727, nsts = 
6309

               n.st   n.stw  
n.sts    n.g    n.gw  
n.gs

   min        6309   
1727    6309  155597  
22181  155597

   max        6309   
1727    6309  155597  
22181  155597

       6309    1727   
6309  155597   22181 
155597

 





     bravais-lattice index     =            0

     lattice parameter (a_0)   =      
1.8897  a.u.

     unit-cell volume          =   
5168.1819 (a.u.)^3

     number of atoms/cell      =           60

     number of atomic types    =           
1

     number of electrons       =      
240.00

     number of Kohn-Sham states=          144

     kinetic-energy cutoff     =     
36.7493  Ry

     charge density cutoff     =    
146.9972  Ry

     convergence threshold     =     
1.0E-08

     mixing beta               =       0.3000

     number of iterations used =            8 
plain     mixing

     Exchange-correlation      = 
SLA  LYP  B88 
BLYP (1313)

     EXX-fraction              =        0.00



     celldm(1)=   1.889726 
celldm(2)=   0.000000  celldm(3)=  
0.000000

     celldm(4)=   0.000000 
celldm(5)=   0.000000  celldm(6)=  
0.000000



     crystal axes: (cart. coord. in units
of a_0)

               a(1) = (  23.648229  
0.000426   0.000000 )  

               a(2) = (  -0.000095  
6.384490   0.000000 )  

               a(3) = (   0.000000  
0.000000   5.072435 )  



     reciprocal axes: (cart. coord. in
units 2 pi/a_0)

               b(1) = (  0.042286 
0.000001  0.000000 )  

               b(2) = ( -0.000003  0.156630 
0.000000 )  

               b(3) = (  0.000000 
0.000000  0.197144 )  





     PseudoPot. # 1 for C  read from file C.blyp-mt.UPF

     MD5 check sum:
9707c83c4328ed89710f741247262d6d

     Pseudo is Norm-conserving, Zval
=  4.0

     Generated by new atomic code, or
converted to UPF format

     Using radial grid of  279 points, 
1 beta functions with: 

                l(1) =   0



     atomic species   valence   
mass     pseudopotential

        C              4.00    12.01070    
C ( 1.00)



      2 Sym.Ops. (no inversion)





   Cartesian axes



     site n.     atom                  positions (a_0 units)

         1           C  
tau(  1) = ( -11.1366365  -3.4623064  
0.0000000  )

         2           C  
tau(  2) = ( -10.4782494  -1.1476143  
0.0000000  )

         3           C  
tau(  3) = ( -11.8314343  -6.9940335  
0.0000000  )

         4           C  
tau(  4) = ( -11.8314276  -5.6385638  
0.0000000  )

         5           C  
tau(  5) = ( -10.7513879  -4.7992161  
0.0000000  )

         6           C  
tau(  6) = ( -10.1603356  -2.4990535  
0.0000000  )

         7           C  
tau(  7) = (  -8.8206690 
-2.9609938   0.0000000  )

         8           C  
tau(  8) = (  -8.0432961 
-0.7105393   0.0000000  )

         9           C  
tau(  9) = (  -9.3630239 
-6.6533380   0.0000000  )

        10           C  
tau( 10) = (  -9.5113154  -5.2681085  
0.0000000  )

        11           C  
tau( 11) = (  -8.4978547  -4.3251993  
0.0000000  )

        12           C  
tau( 12) = (  -7.7612464  -2.0652818  
0.0000000  )

        13           C  
tau( 13) = (  -6.4421430  -2.5163489  
0.0000000  )

        14           C  
tau( 14) = (  -5.6855737  -0.2384517  
0.0000000  )

        15           C  
tau( 15) = (  -6.9898968  -6.1700002  
0.0000000  )

        16           C  
tau( 16) = (  -7.2077989  -4.7868630  
0.0000000  )

        17           C  
tau( 17) = (  -6.1534381  -3.8777621  
0.0000000  )

        18           C  
tau( 18) = (  -5.3981772  -1.5996244  
0.0000000  )

        19           C  
tau( 19) = (  -4.0783968  -2.0506510  
0.0000000  )

        20          
C   tau( 20) = (  -3.3409831  
0.2093006   0.0000000  )

        21           C  
tau( 21) = (  -4.6307796  -5.7138285  
0.0000000  )

        22           C  
tau( 22) = (  -4.8489666  -4.3306371  
0.0000000  )

        23           C  
tau( 23) = (  -3.7958533  -3.4053184  
0.0000000  )

        24           C  
tau( 24) = (  -3.0185639  -1.1548612  
0.0000000  )

        25           C  
tau( 25) = (  -1.6785738  -1.6160015  
0.0000000  )

        26           C  
tau( 26) = (  -1.0874404   0.6845165  
0.0000000  )

        27           C  
tau( 27) = (  -2.3275414  -5.2318359  
0.0000000  )

        28           C  
tau( 28) = (  -2.4757832  -3.8465023  
0.0000000  )

        29           C  
tau( 29) = (  -1.3609428  -2.9672505  
0.0000000  )

        30          
C   tau( 30) = (  -0.7020836 
-0.6522154   0.0000000  )

        31           C  
tau( 31) = (   0.6870832  -0.6513987  
0.0000000  )

        32           C  
tau( 32) = (   1.0722964   0.6855655  
0.0000000  )

        33           C  
tau( 33) = (  -0.0076742  -4.8596289  
0.0000000  )

        34           C  
tau( 34) = (  -0.0076102  -3.5041496  
0.0000000  )

        35           C  
tau( 35) = (   1.3455554  -2.9660220  
0.0000000  )

        36           C  
tau( 36) = (   1.6633750  -1.6145185  
0.0000000  )

        37           C  
tau( 37) = (   3.0029540  -1.1522627  
0.0000000  )

        38           C  
tau( 38) = (   3.3257320   0.2120529  
0.0000000  )

        39           C  
tau( 39) = (   2.3123056  -5.2298249  
0.0000000  )

        40           C  
tau( 40) = (   2.4607495  -3.8446025  
0.0000000  )

        41           C  
tau( 41) = (   3.7805269  -3.4024809  
0.0000000  )

        42           C  
tau( 42) = (   4.0624129  -2.0476569  
0.0000000  )

        43           C  
tau( 43) = (   5.3813446  -1.5960052  
0.0000000  )

        44           C  
tau( 44) = (   5.6701048  -0.2349738  
0.0000000  )

        45           C  
tau( 45) = (   4.6158374  -5.7103367  
0.0000000  )

        46           C  
tau( 46) = (   4.8338868  -4.3272758  
0.0000000  )

        47           C  
tau( 47) = (   6.1384802  -3.8743247  
0.0000000  )

        48           C  
tau( 48) = (   6.4258733  -2.5129332  
0.0000000  )

        49           C  
tau( 49) = (   7.7457415  -2.0622433  
0.0000000  )

        50           C  
tau( 50) = (   8.0281625  -0.7075962  
0.0000000  )

        51           C  
tau( 51) = (   6.9749662  -6.1667744  
0.0000000  )

        52           C  
tau( 52) = (   7.1931379  -4.7836325  
0.0000000  )

        53           C  
tau( 53) = (   8.4832365  -4.3224764  
0.0000000  )

        54           C  
tau( 54) = (   8.8055709  -2.9583603  
0.0000000  )

        55           C  
tau( 55) = (  10.1456780  -2.4974055  
0.0000000  )

        56           C  
tau( 56) = (  10.4632576  -1.1460320  
0.0000000  )

        57           C  
tau( 57) = (   9.3485262  -6.6510684  
0.0000000  )

        58           C  
tau( 58) = (   9.4967057  -5.2658334  
0.0000000  )

        59           C  
tau( 59) = (  10.7370307  -4.7978747  
0.0000000  )

        60           C  
tau( 60) = (  11.1223354  -3.4611397  
0.0000000  )



     number of k points=     4 
Methfessel-Paxton smearing, width (Ry)= 
0.0100

                       cart. coord. in
units 2pi/a_0

        k(    1) = (  
0.0000000   0.0000000   0.0000000), wk =   0.5000000

        k(    2) = (  
0.0000014  -0.0783148   0.0000000), wk =   0.5000000

        k(    3) = ( 
-0.0211432  -0.0000003   0.0000000), wk =   0.5000000

        k(    4) = ( 
-0.0211418  -0.0783151   0.0000000), wk =   0.5000000



     G cutoff =   13.2968 
( 155597 G-vectors)     FFT grid:
(180, 48, 60)



     Largest allocated arrays     est. size (Mb)     dimensions

        Kohn-Sham Wavefunctions        42.82 Mb     ( 
19488, 144)

        NL pseudopotentials            17.84 Mb     ( 
19488,  60)

        Each V/rho on FFT grid          7.91 Mb     ( 518400)

        Each G-vector array             1.19 Mb     ( 155597)

        G-vector shells                 0.31 Mb     ( 
40485)

     Largest temporary arrays     est. size (Mb)     dimensions

        Auxiliary wavefunctions        85.64 Mb     ( 
19488, 288)

        Each subspace H/S matrix        1.27 Mb     (   
288, 288)

        Each <psi_i|beta_j>
matrix      0.13 Mb     (    
60, 144)

        Arrays for rho mixing          63.28 Mb    
( 518400,   8)



     Initial potential from superposition
of free atoms



     starting charge  239.99701, renormalised to  240.00000

     Starting wfc are  240 atomic wfcs



     Writing output data file
GBphonon.save

     NEW-OLD atomic charge density
approx. for the potential



     total cpu time spent up to now
is  96526.99 secs



     per-process dynamical memory:   220.9 Mb



     Self-consistent Calculation



     iteration #  1    
ecut=    36.75 Ry     beta=0.30

     Davidson diagonalization with
overlap

     c_bands:  3 eigenvalues not converged

     ethr =  1.00E-06, 
avg # of iterations = 13.5



     total cpu time spent up to now
is  97868.40 secs



     total energy              =    -675.93103902 Ry

     Harris-Foulkes estimate   =    -678.38890554
Ry

     estimated scf accuracy    <      
7.56949546 Ry



     iteration #  2    
ecut=    36.75 Ry     beta=0.30

     Davidson diagonalization with
overlap

     ethr =  3.15E-03, 
avg # of iterations =  1.2



     total cpu time spent up to now
is  98075.26 secs



     total energy              =    -674.91899415 Ry

     Harris-Foulkes estimate   =   
-676.18211072 Ry

     estimated scf accuracy    <      
2.47001517 Ry



     iteration #  3    
ecut=    36.75 Ry     beta=0.30

     Davidson diagonalization with
overlap

     ethr =  1.03E-03, 
avg # of iterations =  2.5



     total cpu time spent up to now
is  98411.72 secs



     total energy              =    -675.26750433 Ry

     Harris-Foulkes estimate   =   
-675.26356434 Ry

     estimated scf accuracy    <      
0.06905617 Ry



     iteration #  4    
ecut=    36.75 Ry     beta=0.30

     Davidson diagonalization with
overlap

     c_bands:  3 eigenvalues not converged

     ethr =  2.88E-05, 
avg # of iterations =  7.0



     total cpu time spent up to now
is  98801.53 secs



     total energy              =    -675.28057655 Ry

     Harris-Foulkes estimate   =   
-675.27896696 Ry

     estimated scf accuracy    <      
0.02728775 Ry



     iteration #  5    
ecut=    36.75 Ry     beta=0.30

     Davidson diagonalization with
overlap

     ethr =  1.14E-05, 
avg # of iterations =  5.0



     total cpu time spent up to now
is  99053.52 secs



     total energy              =    -675.28396488 Ry

     Harris-Foulkes estimate   =   
-675.28230406 Ry

     estimated scf accuracy    <      
0.01000062 Ry



     iteration #  6    
ecut=    36.75 Ry     beta=0.30

     Davidson diagonalization with
overlap

     ethr =  4.17E-06, 
avg # of iterations =  2.0



     total cpu time spent up to now
is  99290.41 secs



     total energy              =    -675.28425959 Ry

     Harris-Foulkes estimate   =   
-675.28447913 Ry

     estimated scf accuracy    <      
0.00054950 Ry



     iteration #  7    
ecut=    36.75 Ry     beta=0.30

     Davidson diagonalization with
overlap

     ethr =  2.29E-07, 
avg # of iterations =  3.5



     total cpu time spent up to now
is  99671.95 secs



     total energy              =    -675.28435295 Ry

     Harris-Foulkes estimate   =   
-675.28441044 Ry

     estimated scf accuracy    <      
0.00024572 Ry



     iteration #  8    
ecut=    36.75 Ry     beta=0.30

     Davidson diagonalization with
overlap

     ethr =  1.02E-07, 
avg # of iterations =  2.0



     total cpu time spent up to now is
100071.99 secs



     total energy              =    -675.28437469 Ry

     Harris-Foulkes estimate   =   
-675.28439044 Ry

     estimated scf accuracy    <      
0.00003998 Ry



     iteration #  9    
ecut=    36.75 Ry     beta=0.30

     Davidson diagonalization with
overlap

     ethr =  1.67E-08, 
avg # of iterations =  2.0



     total cpu time spent up to now is
100822.69 secs



     total energy              =    -675.28438219 Ry

     Harris-Foulkes estimate   =   
-675.28438332 Ry

     estimated scf accuracy    <      
0.00000411 Ry



     iteration # 10     ecut=    36.75 Ry    
beta=0.30

     Davidson diagonalization with
overlap

     ethr =  1.71E-09, 
avg # of iterations =  2.5



     total cpu time spent up to now is
101307.73 secs



     total energy              =    -675.28438274 Ry

     Harris-Foulkes estimate   =   
-675.28438314 Ry

     estimated scf accuracy    <      
0.00000239 Ry



     iteration # 11     ecut=   
36.75 Ry     beta=0.30

     Davidson diagonalization with
overlap

     ethr =  9.97E-10, 
avg # of iterations =  1.0



     total cpu time spent up to now is
101597.34 secs



     total energy              =    -675.28438313 Ry

     Harris-Foulkes estimate   =   
-675.28438309 Ry

     estimated scf accuracy    <      
0.00000062 Ry



     iteration # 12     ecut=   
36.75 Ry     beta=0.30

     Davidson diagonalization with
overlap

     ethr =  2.60E-10, 
avg # of iterations =  2.0



     total cpu time spent up to now is
102202.40 secs



     total energy              =    -675.28438326 Ry

     Harris-Foulkes estimate   =   
-675.28438322 Ry

     estimated scf accuracy    <      
0.00000010 Ry



     iteration # 13     ecut=   
36.75 Ry     beta=0.30

     Davidson diagonalization with
overlap

     ethr =  4.01E-11, 
avg # of iterations =  2.5



     total cpu time spent up to now is
102672.08 secs



     total energy              =    -675.28438329 Ry

     Harris-Foulkes estimate   =   
-675.28438327 Ry

     estimated scf accuracy    <      
0.00000002 Ry



     iteration # 14     ecut=   
36.75 Ry     beta=0.30

     Davidson diagonalization with
overlap

     ethr = 
8.32E-12,  avg # of iterations
=  2.5



     total cpu time spent up to now is
103132.95 secs



     End of self-consistent
calculation



          k = 0.0000 0.0000 0.0000 (
19435 PWs)   bands (ev):



   -16.1105 -15.9400 -15.9028 -15.3899
-15.3269 -14.4925 -14.3852 -13.5572

   -13.4851 -13.3432 -13.3341 -13.2901
-13.1277 -13.0976 -13.0853 -12.8106

   -12.8102 -12.6787 -12.4321 -11.9329
-11.8942 -11.8907 -11.7608 -11.4548

   -11.2232 -10.8510 -10.7521 -10.4622
-10.3492  -9.5348  -9.0982 
-8.8746

    -8.8580  -8.7453 
-8.5649  -7.5485  -7.2407 
-7.1685  -7.0442  -6.9935

    -6.9162  -6.4214 
-6.2120  -6.1961  -6.0192 
-5.8501  -5.5010  -5.5004

    -5.4773  -5.4559 
-5.4025  -5.1819  -5.0707 
-5.0049  -4.9206  -4.6560

    -4.5173  -4.3270 
-4.2838  -4.2829  -4.0523 
-3.8182  -3.6408  -3.6038

    -3.6035  -3.5747 
-3.5697  -3.3586  -2.9692 
-2.9511  -2.9081  -2.8951

    -2.8046  -2.7990 
-2.7445  -2.6985  -2.6316 
-2.5962  -2.5100  -2.4138

    -1.8402  -1.7837 
-1.7784  -1.7712  -1.7633 
-1.6141  -1.1204  -0.7558

    -0.7471  -0.7264 
-0.6149  -0.5840  -0.5345 
-0.5258  -0.5249  -0.4170

    -0.2763  -0.2489 
-0.1183  -0.0052   0.0484  
0.1827   0.2858   0.3454

     0.4650   0.5868  
0.7685   0.8965   0.9923  
1.0004   1.0122   1.0901

     1.1478   1.4496 
 1.5720   1.8444  
1.9995   2.4419   2.9194  
3.2187

     5.2105   5.6981  
5.9428   6.3866   6.4559  
6.5191   6.7340   7.5621

     7.5888   7.8629  
7.8951   7.9492   8.2668  
8.8552   9.1482   9.3369

     9.4423   9.4499  
9.5399   9.5673   9.7398  
9.8912  11.1185  11.4378



          k = 0.0000-0.0783 0.0000 (
19466 PWs)   bands (ev):



   -15.6517 -15.5778 -15.2889 -15.2748
-15.2211 -14.9984 -14.8292 -14.7424

   -14.6042 -14.3891 -13.9279 -13.8031
-13.6681 -13.4547 -12.6906 -12.4682

   -12.4224 -12.1783 -11.1843 -10.9925
-10.7139 -10.6740 -10.6016 -10.4996

   -10.3756 -10.2295 -10.2275  -9.8650 
-9.7618  -9.7229  -9.3807 
-9.3710

    -9.0198  -8.9437 
-8.8897  -8.7407  -8.5853 
-8.4872  -8.4854  -8.4821

    -7.5835  -7.4368 
-7.2700  -6.9806  -6.4622 
-6.3311  -6.2986  -6.0334

    -5.8932  -5.8400 
-5.6204  -5.4213  -4.5577 
-4.4310  -4.4015  -4.2787

    -4.2520  -4.0494 
-4.0200  -3.6295  -3.1581 
-3.0103  -2.9060  -2.8668

    -2.8429  -2.8022 
-2.7720  -2.6602  -2.6320 
-2.6134  -2.5694  -2.3951

    -2.3874  -2.3198 
-2.3165  -2.2829  -2.2470 
-2.1788  -2.0829  -2.0230

    -1.9826  -1.8943 
-1.8092  -1.7244  -1.4949 
-1.4404  -1.4098  -1.2594

    -1.2428  -1.1466 
-1.1089  -1.1058  -1.0636 
-1.0121  -0.9795  -0.9207

    -0.7969  -0.6342 
-0.5826  -0.3513  -0.3468 
-0.1784  -0.1587   0.1848

     0.2478   0.3239  
0.4499   0.6617   1.5936  
1.6266   1.8076   1.9473

     2.0437   2.4118  
2.5146   2.5829   2.6248  
3.1742   3.3944   3.6197

     4.5206   4.7813  
5.4431   5.7138   5.7201  
5.8512   5.9326   6.0091

     6.0517   6.5563  
7.0985   7.2540   7.2698  
7.3037   7.3130   7.5010

     7.5144   7.5228  
7.6140   8.1340   8.2848  
8.3010   8.3625   9.0265



          k =-0.0211 0.0000 0.0000 (
19418 PWs)   bands (ev):



   -16.0636 -16.0629 -15.6863 -15.6859
-14.9420 -14.9419 -13.8776 -13.8773

   -13.4356 -13.4353 -13.3799 -13.3791
-13.0700 -13.0696 -12.9863 -12.9861

   -12.4901 -12.4896 -12.2914 -12.2909
-12.1316 -12.1313 -11.3417 -11.3413

   -11.1378 -11.1375 -10.6432
-10.6428  -9.8781  -9.8779 
-9.2881  -9.2878

    -8.3816  -8.3812 
-8.0080  -8.0078  -7.8002 
-7.7999  -6.6544  -6.6543

    -6.3665  -6.3660 
-6.1572  -6.1570  -6.0457 
-6.0454  -5.7802  -5.7797

    -5.4793  -5.4791 
-5.1959  -5.1955  -5.0290 
-5.0285  -4.9769  -4.9761

    -4.3365  -4.3361 
-4.1123  -4.1119  -3.7602 
-3.7596  -3.7026  -3.7022

    -3.4997  -3.4992 
-3.3770  -3.3762  -3.3000 
-3.2998  -3.1069  -3.1064

    -2.9930  -2.9923 
-2.5581  -2.5579  -2.3929 
-2.3927  -2.2436  -2.2435

    -2.1318  -2.1316 
-1.7511  -1.7509  -1.4096 
-1.4091  -1.0808  -1.0806

    -0.8139  -0.8138 
-0.7049  -0.7047  -0.6446 
-0.6441  -0.2563  -0.2561

    -0.2273  -0.2272 
-0.1267  -0.1264   0.2430  
0.2435   0.4640   0.4645

     0.6024   0.6029  
0.6567   0.6569   0.8070  
0.8076   0.9531   0.9533

     1.4051   1.4053  
1.8162   1.8163   2.1889  
2.1893   3.0691   3.0694

     5.4446   5.4447  
6.0191   6.0193   6.8356  
6.8360   6.9488   6.9490

     7.3731   7.3733  
8.4700   8.4705   8.6117  
8.6120   8.8474   8.8477

     9.4137   9.4139  
9.7701   9.7706   9.8057  
9.8059  11.2712  11.2714



          k =-0.0211-0.0783 0.0000 (
19488 PWs)   bands (ev):



   -15.6214 -15.6208 -15.2717 -15.2707
-15.1319 -15.1315 -14.8091 -14.8088

   -14.3960 -14.3958 -14.0525 -14.0520
-13.2818 -13.2818 -12.9570 -12.9569

   -11.8392 -11.8390 -11.5482 -11.5478
-10.5901 -10.5890 -10.3943 -10.3939

   -10.1142 -10.1136 -10.0432
-10.0429  -9.9500  -9.9497 
-9.4102  -9.4097

    -9.1729  -9.1728 
-8.8023  -8.8020  -8.4542 
-8.4534  -8.2340  -8.2335

    -7.6463  -7.6462 
-7.1582  -7.1579  -6.5509 
-6.5507  -6.2019  -6.2015

    -5.5012  -5.5007 
-5.2325  -5.2322  -5.0814 
-5.0812  -4.7136  -4.7133

    -3.5130  -3.5128 
-3.3978  -3.3973  -3.3637 
-3.3632  -3.1075  -3.1070

    -3.0403  -3.0399 
-2.8841  -2.8833  -2.6166 
-2.6164  -2.3976  -2.3968

    -2.3716  -2.3715 
-2.2263  -2.2258  -2.0059 
-2.0057  -1.9949  -1.9948

    -1.7782  -1.7778 
-1.7172  -1.7171  -1.6406 
-1.6406  -1.4859  -1.4854

    -1.4658  -1.4654 
-1.1457  -1.1454  -0.8782 
-0.8772  -0.8317  -0.8312

    -0.5465  -0.5460 
-0.4203  -0.4202  -0.2485 
-0.2484  -0.2317  -0.2315

     0.0586   0.0591  
1.0865   1.0868   1.2592  
1.2596   1.8451   1.8461

     2.2328   2.2330  
2.6411   2.6414   2.9102  
2.9105   3.5128   3.5129

     4.6129   4.6131  
5.5580   5.5585   5.8395  
5.8397   6.0228   6.0234

     6.2412   6.2414  
7.0157   7.0159   7.9685  
7.9688   8.8115   8.8117

    10.0171  10.0174 
10.7767  10.7775  12.0124 
12.0128  12.6085  12.6087



     the Fermi energy is     3.7061 ev



!    total energy              =    -675.28438329 Ry

     Harris-Foulkes estimate   =   
-675.28438329 Ry

     estimated scf accuracy    <          2.5E-09 Ry



     The total energy is the sum of the
following terms:



     one-electron contribution =    -836.97825237 Ry

     hartree contribution      =    
509.14934796 Ry

     xc contribution           =   
-210.28068853 Ry

     ewald contribution        =   
-137.17530398 Ry

     smearing contrib. (-TS)   =      
0.00051363 Ry



     convergence has been achieved
in  14 iterations



     Forces acting on atoms
(Ry/au):



     atom   1 type 
1   force =    -0.00154345    0.00045749    0.00000000

     atom   2 type 
1   force =    -0.00258721    0.00366714    0.00000000

     atom   3 type 
1   force =     0.00000284   -0.01063271    0.00000000

     atom   4 type 
1   force =    -0.00007521    0.00103385    0.00000000

     atom   5 type 
1   force =    -0.00401147    0.00395919    0.00000000

     atom   6 type 
1   force =     0.00600015   -0.00102293    0.00000000

     atom   7 type 
1   force =    -0.00317351   -0.00046456    0.00000000

     atom   8 type 
1   force =     0.00041501    0.00263023    0.00000000

     atom   9 type 
1   force =    -0.00094612   -0.00214746    0.00000000

     atom 
10 type  1   force =    
0.00690756   -0.00274464    0.00000000

    
atom  11 type  1  
force =    -0.00085401    0.00134915    0.00000000

     atom 
12 type  1   force =    
0.00147346   -0.00139797    0.00000000

     atom 
13 type  1   force =   
-0.00095223    0.00073438    0.00000000

     atom 
14 type  1   force =     0.00099285    0.00074729    0.00000000

     atom 
15 type  1   force =   
-0.00176871   -0.00025741    0.00000000

     atom 
16 type  1   force =    
0.00250360   -0.00122082    0.00000000

     atom 
17 type  1   force =   
-0.00101200   -0.00046904    0.00000000

     atom 
18 type  1   force =    
0.00108857   -0.00071837    0.00000000

     atom 
19 type  1   force =   
-0.00156277    0.00157943    0.00000000

     atom 
20 type  1   force =    
0.00087677   -0.00114774    0.00000000

     atom 
21 type  1   force =   
-0.00255842    0.00137277    0.00000000

     atom 
22 type  1   force =    
0.00174042    0.00039477    0.00000000

     atom 
23 type  1   force =   
-0.00039148   -0.00245676    0.00000000

     atom 
24 type  1   force =    
0.00311733    0.00052315    0.00000000

     atom 
25 type  1   force =   
-0.00592174    0.00119325    0.00000000

     atom 
26 type  1   force =    
0.00432491   -0.00396108    0.00000000

     atom 
27 type  1   force =   
-0.00716398    0.00294264    0.00000000

     atom 
28 type  1   force =    
0.00090590    0.00226821    0.00000000

     atom 
29 type  1   force =    
0.00255827   -0.00359421    0.00000000

     atom 
30 type  1   force =    
0.00147190   -0.00047087    0.00000000

     atom 
31 type  1   force =   
-0.00151315   -0.00031945    0.00000000

     atom 
32 type  1   force =   
-0.00448141   -0.00407288    0.00000000

     atom 
33 type  1   force =    
0.00005817   -0.00101782    0.00000000

     atom 
34 type  1   force =    
0.00001197    0.01056477    0.00000000

     atom 
35 type  1   force =   
-0.00252121   -0.00359095    0.00000000

     atom 
36 type  1   force =    
0.00600131    0.00096190    0.00000000

     atom 
37 type  1   force =   
-0.00315214    0.00053108    0.00000000

     atom 
38 type  1   force =   
-0.00076425   -0.00139719    0.00000000

     atom 
39 type  1   force =    
0.00717927    0.00286864    0.00000000

     atom 
40 type  1   force =   
-0.00093000    0.00221263    0.00000000

     atom 
41 type  1   force =    
0.00040036   -0.00262290    0.00000000

     atom 
42 type  1   force =    
0.00154382    0.00135163    0.00000000

     atom 
43 type  1   force =   
-0.00087931   -0.00095723    0.00000000

     atom 
44 type  1   force =   
-0.00086909    0.00056525    0.00000000

     atom 
45 type  1   force =    
0.00240722    0.00121490    0.00000000

     atom 
46 type  1   force =   
-0.00163452    0.00027701    0.00000000

     atom 
47 type  1   force =    
0.00088315   -0.00069315    0.00000000

     atom 
48 type  1   force =    
0.00107763    0.00078044    0.00000000

     atom 
49 type  1   force =   
-0.00158534   -0.00165004    0.00000000

     atom 
50 type  1   force =   
-0.00032938    0.00245890    0.00000000

     atom 
51 type  1   force =    
0.00164351   -0.00049716    0.00000000

     atom 
52 type  1   force =   
-0.00245292   -0.00133947    0.00000000

     atom 
53 type  1   force =    
0.00079499    0.00116456    0.00000000

     atom 
54 type  1   force =    
0.00314131   -0.00057332    0.00000000

     atom 
55 type  1   force =   
-0.00592807   -0.00114677    0.00000000

     atom 
56 type  1   force =    
0.00256109    0.00354809    0.00000000

     atom 
57 type  1   force =    
0.00086023   -0.00234414    0.00000000

     atom 
58 type  1   force =   
-0.00710063   -0.00286617    0.00000000

     atom 
59 type  1   force =    
0.00430490    0.00398674    0.00000000

     atom 
60 type  1   force =    
0.00141527    0.00045577    0.00000000



     Total force =     0.031711     Total SCF correction =     0.000095



Thank you
Elie MoujaesUniversity Of NottinghamNG7 2RDUK 		 	   		  
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