[Pw_forum] Volume collapses when using vc-relax

Paolo Giannozzi paolo.giannozzi at uniud.it
Tue Jul 1 10:02:25 CEST 2014


If I correctly decrypt your CIF file, there are two naphthalene
units per unit cell, one at (0,0,0) and one at (1/2,1/2,0) in
crystal axis. Your input contains just one. This seems to be 
confirmed by the attached quick test (syntax "1/2+0.118382504" 
is accepted for atomic coordinates). You can use xcrysden as
"xcrysden --pwo output-file", "display all coordinates as animation",
then choose "translationally asymmetric unit", to get an idea 
of of the cell looks like and how it evolves fduring optimization.

There is a CIF to pw.x input converter: PW/tools/cif2qe.sh,
but it doesn't seem to do a great job in this case.

Paolo

On Mon, 2014-06-30 at 16:09 +0000, Michael Ruggiero wrote:
> Hello everybody,
> 
>  
> 
> After recently attending the QE workshop at Penn State, I have been
> trying to use QE to fully optimize organic structures. I did not have
> any issues trying to fully optimize oxalic acid (a small organic
> molecule) and its related dihydrate. However, I have been trying to
> get naphthalene and durene (aromatic hydrocarbons) to run but have had
> significant issues with decreasing volume with no vdW correction
> implemented. Naphthalene has a published 5 K structure, so any
> decrease in volume is unphysical, and I regularly see an almost 100
> Ang^3 decrease in volume (~30 % decrease).
> 
>  
> 
> Here are all of the things I have tried:
> 
> Normconserving, US, and PAW pseudo potentials 
> 
> Increasing the cutoffs to high values (up to 150/1500 Ry)
> 
> Varying the number of k-points
> 
> Various GGA functionals (PBE, PBESOL, BLYP)
> 
> Using coordinates from a ‘relax’  calculation for ‘vc-relax’
> calculations
> 
> Using optimized coordinates to do a ‘vc-relax’ calculation while
> holding volume constant (‘cell_dofree=shape’), and then trying a full
> ‘vc-relax’ calculation
> 
>  
> 
>  
> 
> I am new to PW and QE, so maybe I am doing something simple
> incorrectly. Any insight would be greatly appreciated. I am attaching
> the INPUT, OUTPUT of the most recent naphthalene BLYP test, and the
> published CIF files for reference. 
> 
>  
> 
> Thank you very much in advance,
> 
>  
> 
> Michael Ruggiero
> 
> Syracuse University Chemistry
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222 
-------------- next part --------------
&control
    prefix='oxalic',
    ! calculation = 'relax'
    calculation = 'vc-relax'
    outdir='./tmp'
    forc_conv_thr = 1.0D-4
    ! tprnfor = .true.
 /
 &system    
    ibrav= -12, A=7.950450096, B=6.188346678, C=8.665393503, cosAC=-0.600518761,  nat=36, ntyp= 2,
    ecutwfc = 60.0, ecutrho = 240.00,
    ! vdw_corr = 'grimme-d2', 
    ! london_s6 = 0.7 
 /
 &electrons
    conv_thr = 1.0D-6
    mixing_beta = 0.4
 /
 &ions
 /
 &cell
 /
ATOMIC_SPECIES
C 12.000  C.blyp-mt.UPF
H  1.000  H.blyp-vbc.UPF
ATOMIC_POSITIONS crystal
C        0.118382504   0.000241788   0.344171258
C        0.145546569   0.145255108   0.235603973
C        0.058615845   0.100032508   0.041208236
C        0.083561423   0.245699579  -0.074582991
C        0.002803088  -0.196891728   0.262906760
H        0.186228524   0.036822422   0.493501821
H        0.234520128   0.297660523   0.297822685
H        0.172404952   0.397879830  -0.011588854
H       -0.017979036  -0.310597090   0.350009429
C       -0.118382504  -0.000241788  -0.344171258
C       -0.145546569  -0.145255108  -0.235603973
C       -0.058615845  -0.100032508  -0.041208236
C       -0.083561423  -0.245699579   0.074582991
C       -0.002803088   0.196891728  -0.262906760
H       -0.186228524  -0.036822422  -0.493501821
H       -0.234520128  -0.297660523  -0.297822685
H       -0.172404952  -0.397879830   0.011588854
H        0.017979036   0.310597090  -0.350009429
C    1/2+0.118382504  1/2+0.000241788   0.344171258
C    1/2+0.145546569  1/2+0.145255108   0.235603973
C    1/2+0.058615845  1/2+0.100032508   0.041208236
C    1/2+0.083561423  1/2+0.245699579  -0.074582991
C    1/2+0.002803088  1/2-0.196891728   0.262906760
H    1/2+0.186228524  1/2+0.036822422   0.493501821
H    1/2+0.234520128  1/2+0.297660523   0.297822685
H    1/2+0.172404952  1/2+0.397879830  -0.011588854
H    1/2-0.017979036  1/2-0.310597090   0.350009429
C    1/2-0.118382504  1/2-0.000241788  -0.344171258
C    1/2-0.145546569  1/2-0.145255108  -0.235603973
C    1/2-0.058615845  1/2-0.100032508  -0.041208236
C    1/2-0.083561423  1/2-0.245699579   0.074582991
C    1/2-0.002803088  1/2+0.196891728  -0.262906760
H    1/2-0.186228524  1/2-0.036822422  -0.493501821
H    1/2-0.234520128  1/2-0.297660523  -0.297822685
H    1/2-0.172404952  1/2-0.397879830   0.011588854
H    1/2+0.017979036  1/2+0.310597090  -0.350009429
K_POINTS gamma
#   4 4 4 0 0 0
-------------- next part --------------

     Program PWSCF v.5.1 (svn rev. 11056M) starts on  1Jul2014 at  9:46:44 

     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     1 processors
     Waiting for input...
     Reading input from standard input

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3

     gamma-point specific algorithms are used

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

     Found symmetry operation: I + (  0.5000  0.5000  0.0000)
     This is a supercell, fractional translations are disabled
 
     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        3343    3343    845               144397   144397   18087
     Tot        1672    1672    423
 


     bravais-lattice index     =          -12
     lattice parameter (alat)  =      15.0242  a.u.
     unit-cell volume          =    2300.5402 (a.u.)^3
     number of atoms/cell      =           36
     number of atomic types    =            2
     number of electrons       =        96.00
     number of Kohn-Sham states=           48
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     240.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.4000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  LYP  B88  BLYP ( 1  3  1  3 0)
     nstep                     =           50


     celldm(1)=  15.024173  celldm(2)=   0.778364  celldm(3)=   1.089925
     celldm(4)=   0.000000  celldm(5)=  -0.600519  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   0.778364   0.000000 )  
               a(3) = (  -0.654520   0.000000   0.871516 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.751014 )  
               b(2) = (  0.000000  1.284745  0.000000 )  
               b(3) = (  0.000000  0.000000  1.147426 )  


     PseudoPot. # 1 for C  read from file:
     /home/giannozz/Work/Pseudo/Web/UPF/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

     PseudoPot. # 2 for H  read from file:
     /home/giannozz/Work/Pseudo/Web/UPF/H.blyp-vbc.UPF
     MD5 check sum: 64d25ad537c4b939b17faee1147b797b
     Pseudo is Norm-conserving, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  243 points,  0 beta functions with: 

     atomic species   valence    mass     pseudopotential
        C              4.00    12.00000     C ( 1.00)
        H              1.00     1.00000     H ( 1.00)

      2 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           C   tau(   1) = (  -0.1068846   0.0001882   0.2999506  )
         2           C   tau(   2) = (  -0.0086610   0.1130614   0.2053325  )
         3           C   tau(   3) = (   0.0316442   0.0778617   0.0359136  )
         4           C   tau(   4) = (   0.1323775   0.1912438  -0.0650002  )
         5           C   tau(   5) = (  -0.1692747  -0.1532535   0.2291273  )
         6           H   tau(   6) = (  -0.1367785   0.0286613   0.4300945  )
         7           H   tau(   7) = (   0.0395891   0.2316883   0.2595571  )
         8           H   tau(   8) = (   0.1799901   0.3096955  -0.0100999  )
         9           H   tau(   9) = (  -0.2470673  -0.2417577   0.3050387  )
        10           C   tau(  10) = (   0.1068846  -0.0001882  -0.2999506  )
        11           C   tau(  11) = (   0.0086610  -0.1130614  -0.2053325  )
        12           C   tau(  12) = (  -0.0316442  -0.0778617  -0.0359136  )
        13           C   tau(  13) = (  -0.1323775  -0.1912438   0.0650002  )
        14           C   tau(  14) = (   0.1692747   0.1532535  -0.2291273  )
        15           H   tau(  15) = (   0.1367785  -0.0286613  -0.4300945  )
        16           H   tau(  16) = (  -0.0395891  -0.2316883  -0.2595571  )
        17           H   tau(  17) = (  -0.1799901  -0.3096955   0.0100999  )
        18           H   tau(  18) = (   0.2470673   0.2417577  -0.3050387  )
        19           C   tau(  19) = (   0.3931154   0.3893704   0.2999506  )
        20           C   tau(  20) = (   0.4913390   0.5022436   0.2053325  )
        21           C   tau(  21) = (   0.5316442   0.4670439   0.0359136  )
        22           C   tau(  22) = (   0.6323775   0.5804259  -0.0650002  )
        23           C   tau(  23) = (   0.3307253   0.2359287   0.2291273  )
        24           H   tau(  24) = (   0.3632215   0.4178434   0.4300945  )
        25           H   tau(  25) = (   0.5395891   0.6208705   0.2595571  )
        26           H   tau(  26) = (   0.6799901   0.6988776  -0.0100999  )
        27           H   tau(  27) = (   0.2529327   0.1474245   0.3050387  )
        28           C   tau(  28) = (   0.6068846   0.3889940  -0.2999506  )
        29           C   tau(  29) = (   0.5086610   0.2761208  -0.2053325  )
        30           C   tau(  30) = (   0.4683558   0.3113204  -0.0359136  )
        31           C   tau(  31) = (   0.3676225   0.1979384   0.0650002  )
        32           C   tau(  32) = (   0.6692747   0.5424357  -0.2291273  )
        33           H   tau(  33) = (   0.6367785   0.3605209  -0.4300945  )
        34           H   tau(  34) = (   0.4604109   0.1574938  -0.2595571  )
        35           H   tau(  35) = (   0.3200099   0.0794867   0.0100999  )
        36           H   tau(  36) = (   0.7470673   0.6309399  -0.3050387  )

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

     Dense  grid:    72199 G-vectors     FFT dimensions: (  75,  60,  81)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         6.62 Mb     (    9044,   48)
        NL pseudopotentials             2.76 Mb     (    9044,   20)
        Each V/rho on FFT grid          5.56 Mb     (  364500)
        Each G-vector array             0.55 Mb     (   72199)
        G-vector shells                 0.55 Mb     (   72199)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions        13.25 Mb     (    9044,  192)
        Each subspace H/S matrix        0.28 Mb     (     192,  192)
        Each <psi_i|beta_j> matrix      0.01 Mb     (      20,   48)
        Arrays for rho mixing          44.49 Mb     (  364500,    8)

     Initial potential from superposition of free atoms

     starting charge   95.99883, renormalised to   96.00000
     Starting wfc are   96 randomized atomic wfcs

     total cpu time spent up to now is        3.4 secs

     per-process dynamical memory:    63.2 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     total cpu time spent up to now is        6.6 secs

     total energy              =    -244.87968472 Ry
     Harris-Foulkes estimate   =    -246.59534686 Ry
     estimated scf accuracy    <       3.99549928 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  4.16E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is        9.3 secs

     total energy              =    -245.08445385 Ry
     Harris-Foulkes estimate   =    -245.27310313 Ry
     estimated scf accuracy    <       0.50612310 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  5.27E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is       12.1 secs

     total energy              =    -245.12869459 Ry
     Harris-Foulkes estimate   =    -245.14772416 Ry
     estimated scf accuracy    <       0.06985184 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  7.28E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is       15.0 secs

     total energy              =    -245.13490037 Ry
     Harris-Foulkes estimate   =    -245.13671718 Ry
     estimated scf accuracy    <       0.00466830 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  4.86E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is       18.4 secs

     total energy              =    -245.13614720 Ry
     Harris-Foulkes estimate   =    -245.13642564 Ry
     estimated scf accuracy    <       0.00099059 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.03E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is       21.6 secs

     total energy              =    -245.13638238 Ry
     Harris-Foulkes estimate   =    -245.13643451 Ry
     estimated scf accuracy    <       0.00016833 Ry

     iteration #  7     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.75E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       24.6 secs

     total energy              =    -245.13641251 Ry
     Harris-Foulkes estimate   =    -245.13641081 Ry
     estimated scf accuracy    <       0.00000904 Ry

     iteration #  8     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  9.41E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is       28.1 secs

     total energy              =    -245.13641397 Ry
     Harris-Foulkes estimate   =    -245.13641487 Ry
     estimated scf accuracy    <       0.00000232 Ry

     iteration #  9     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  2.42E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       31.5 secs

     total energy              =    -245.13641458 Ry
     Harris-Foulkes estimate   =    -245.13641503 Ry
     estimated scf accuracy    <       0.00000109 Ry

     iteration # 10     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.14E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       34.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  9044 PWs)   bands (ev):

   -15.3045 -14.6868 -13.9917 -13.4599 -12.8845 -11.9419 -11.7068 -11.6049
   -11.4734 -10.7173  -9.1853  -8.7822  -8.4139  -8.2078  -8.1962  -7.7934
    -6.2696  -6.2646  -5.9454  -5.8500  -5.6040  -5.2630  -4.9649  -4.6929
    -4.5151  -4.1670  -3.6409  -3.6380  -3.5029  -3.3205  -3.1361  -3.0949
    -2.7304  -2.3011  -2.1090  -2.0585  -1.9795  -1.9769  -1.9016  -1.5098
    -0.9046  -0.6896  -0.4089   0.4713   0.6636   1.0273   1.0546   1.8722

     highest occupied level (ev):     1.8722

!    total energy              =    -245.13641480 Ry
     Harris-Foulkes estimate   =    -245.13641480 Ry
     estimated scf accuracy    <       0.00000003 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -204.23507202 Ry
     hartree contribution      =     134.59989989 Ry
     xc contribution           =     -80.14116228 Ry
     ewald contribution        =     -95.36008039 Ry

     convergence has been achieved in  10 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =    -0.00169037    0.00177896   -0.02446278
     atom    2 type  1   force =    -0.03486978    0.00118725    0.02964463
     atom    3 type  1   force =    -0.02710515   -0.00878255   -0.02644354
     atom    4 type  1   force =    -0.09709694    0.03169419   -0.00953323
     atom    5 type  1   force =     0.03414103    0.01384511    0.05708587
     atom    6 type  2   force =     0.00376557   -0.00027924   -0.00568298
     atom    7 type  2   force =    -0.02322584   -0.02897572   -0.01018250
     atom    8 type  2   force =    -0.06010683   -0.01985323   -0.03054768
     atom    9 type  2   force =     0.03871008    0.02848877   -0.01712686
     atom   10 type  1   force =     0.00169037   -0.00177896    0.02446278
     atom   11 type  1   force =     0.03486978   -0.00118725   -0.02964463
     atom   12 type  1   force =     0.02710515    0.00878255    0.02644354
     atom   13 type  1   force =     0.09709694   -0.03169419    0.00953323
     atom   14 type  1   force =    -0.03414103   -0.01384511   -0.05708587
     atom   15 type  2   force =    -0.00376557    0.00027924    0.00568298
     atom   16 type  2   force =     0.02322584    0.02897572    0.01018250
     atom   17 type  2   force =     0.06010683    0.01985323    0.03054768
     atom   18 type  2   force =    -0.03871008   -0.02848877    0.01712686
     atom   19 type  1   force =    -0.00156894    0.00180515   -0.02366947
     atom   20 type  1   force =    -0.03502975    0.00118136    0.02968781
     atom   21 type  1   force =    -0.02696003   -0.00880528   -0.02654276
     atom   22 type  1   force =    -0.09691604    0.03173630   -0.00952565
     atom   23 type  1   force =     0.03412669    0.01385994    0.05715603
     atom   24 type  2   force =     0.00376111   -0.00027535   -0.00566176
     atom   25 type  2   force =    -0.02322761   -0.02897503   -0.01018261
     atom   26 type  2   force =    -0.06010543   -0.01985321   -0.03054773
     atom   27 type  2   force =     0.03870890    0.02848709   -0.01712289
     atom   28 type  1   force =     0.00156894   -0.00180515    0.02366947
     atom   29 type  1   force =     0.03502975   -0.00118136   -0.02968781
     atom   30 type  1   force =     0.02696003    0.00880528    0.02654276
     atom   31 type  1   force =     0.09691604   -0.03173630    0.00952565
     atom   32 type  1   force =    -0.03412669   -0.01385994   -0.05715603
     atom   33 type  2   force =    -0.00376111    0.00027535    0.00566176
     atom   34 type  2   force =     0.02322761    0.02897503    0.01018261
     atom   35 type  2   force =     0.06010543    0.01985321    0.03054773
     atom   36 type  2   force =    -0.03870890   -0.02848709    0.01712289

     Total force =     0.337030     Total SCF correction =     0.000284


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=  -14.04
   0.00038237  -0.00043178   0.00035776         56.25    -63.52     52.63
  -0.00043178  -0.00077968   0.00014533        -63.52   -114.69     21.38
   0.00035776   0.00014533   0.00011103         52.63     21.38     16.33


     BFGS Geometry Optimization

     number of scf cycles    =   1
     number of bfgs steps    =   0

     enthalpy new            =    -245.1364147973 Ry

     new trust radius        =       0.2165637224 bohr
     new conv_thr            =       0.0000010000 Ry

     new unit-cell volume =   2283.10085 a.u.^3 (   338.32064 Ang^3 )

CELL_PARAMETERS (alat= 15.02417331)
   1.009559361  -0.010794500   0.008944004
  -0.008402053   0.763192425   0.002828054
  -0.652982307   0.010231722   0.868080735

ATOMIC_POSITIONS (crystal)
C        0.117047172   0.000393911   0.342302986
C        0.144707505   0.145356632   0.237867993
C        0.055489908   0.099281496   0.039188690
C        0.076622170   0.248409809  -0.075311063
C        0.007929048  -0.195707806   0.267266523
H        0.186195083   0.036798544   0.493067800
H        0.232465237   0.295182754   0.297045027
H        0.166877289   0.396182143  -0.013921842
H       -0.016258637  -0.308160962   0.348701416
C       -0.117047172  -0.000393911  -0.342302986
C       -0.144707505  -0.145356632  -0.237867993
C       -0.055489908  -0.099281496  -0.039188690
C       -0.076622170  -0.248409809   0.075311063
C       -0.007929048   0.195707806  -0.267266523
H       -0.186195083  -0.036798544  -0.493067800
H       -0.232465237  -0.295182754  -0.297045027
H       -0.166877289  -0.396182143   0.013921842
H        0.016258637   0.308160962  -0.348701416
C        0.617094910   0.500396150   0.342363573
C        0.644699015   0.645356129   0.237871291
C        0.555494607   0.599279552   0.039181112
C        0.576634591   0.748413410  -0.075310484
C        0.507931601   0.304293462   0.267271881
H        0.686195847   0.536798876   0.493069421
H        0.732465114   0.795182814   0.297045019
H        0.666877379   0.896182145  -0.013921846
H        0.483741483   0.191838895   0.348701719
C        0.382905090   0.499603850  -0.342363573
C        0.355300985   0.354643871  -0.237871291
C        0.444505393   0.400720448  -0.039181112
C        0.423365409   0.251586590   0.075310484
C        0.492068399   0.695706538  -0.267271881
H        0.313804153   0.463201124  -0.493069421
H        0.267534886   0.204817186  -0.297045019
H        0.333122621   0.103817855   0.013921846
H        0.516258517   0.808161105  -0.348701719



     Writing output data file oxalic.save
     NEW-OLD atomic charge density approx. for the potential

     negative rho (up, down):  1.558E-08 0.000E+00
     extrapolated charge   95.26672, renormalised to   96.00000

     total cpu time spent up to now is       39.5 secs

     per-process dynamical memory:    92.4 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  9.0

     total cpu time spent up to now is       46.2 secs

     total energy              =    -245.20989883 Ry
     Harris-Foulkes estimate   =    -246.53909736 Ry
     estimated scf accuracy    <       0.05237418 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  5.46E-05,  avg # of iterations =  4.0

     total cpu time spent up to now is       49.6 secs

     total energy              =    -245.23219439 Ry
     Harris-Foulkes estimate   =    -245.23788478 Ry
     estimated scf accuracy    <       0.02007324 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  2.09E-05,  avg # of iterations =  4.0

     total cpu time spent up to now is       52.5 secs

     total energy              =    -245.23616479 Ry
     Harris-Foulkes estimate   =    -245.23430117 Ry
     estimated scf accuracy    <       0.00320797 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  3.34E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is       55.7 secs

     total energy              =    -245.23769216 Ry
     Harris-Foulkes estimate   =    -245.23697030 Ry
     estimated scf accuracy    <       0.00046807 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  4.88E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is       59.0 secs

     total energy              =    -245.23792459 Ry
     Harris-Foulkes estimate   =    -245.23779849 Ry
     estimated scf accuracy    <       0.00004273 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  4.45E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is       62.5 secs

     total energy              =    -245.23795580 Ry
     Harris-Foulkes estimate   =    -245.23794138 Ry
     estimated scf accuracy    <       0.00003260 Ry

     iteration #  7     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  3.40E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is       65.8 secs

     total energy              =    -245.23796326 Ry
     Harris-Foulkes estimate   =    -245.23796309 Ry
     estimated scf accuracy    <       0.00000136 Ry

     iteration #  8     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.42E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is       68.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  9044 PWs)   bands (ev):

   -15.3936 -14.9208 -13.9577 -13.7073 -12.9451 -11.9449 -11.9199 -11.7874
   -11.2477 -10.9249  -9.3164  -8.6615  -8.6206  -8.5144  -8.1304  -7.9983
    -6.4159  -6.3153  -6.1222  -5.8373  -5.6488  -5.3399  -4.8745  -4.7095
    -4.4990  -4.3975  -3.5760  -3.5683  -3.5222  -3.5174  -3.2199  -3.0441
    -2.8318  -2.4403  -2.3957  -2.2439  -2.0571  -2.0530  -1.5819  -1.3313
    -1.1146  -0.7718  -0.6041   0.3015   0.5186   0.8782   1.1509   1.6673

     highest occupied level (ev):     1.6673

!    total energy              =    -245.23796367 Ry
     Harris-Foulkes estimate   =    -245.23796369 Ry
     estimated scf accuracy    <       0.00000011 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -209.46420948 Ry
     hartree contribution      =     137.32002587 Ry
     xc contribution           =     -80.73876717 Ry
     ewald contribution        =     -92.35501290 Ry

     convergence has been achieved in   8 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =    -0.02167107    0.00881978    0.06286108
     atom    2 type  1   force =     0.00804496    0.01293026   -0.06140392
     atom    3 type  1   force =    -0.02774795    0.02926748    0.04006762
     atom    4 type  1   force =    -0.04293954    0.00486352   -0.08160079
     atom    5 type  1   force =     0.04170633   -0.02939314   -0.06218471
     atom    6 type  2   force =     0.00349719   -0.00257163   -0.01332312
     atom    7 type  2   force =    -0.00446247    0.00978376    0.00437939
     atom    8 type  2   force =    -0.03341562    0.01768254   -0.01090946
     atom    9 type  2   force =     0.00270477   -0.01029107    0.01642405
     atom   10 type  1   force =     0.02167107   -0.00881978   -0.06286108
     atom   11 type  1   force =    -0.00804496   -0.01293026    0.06140392
     atom   12 type  1   force =     0.02774795   -0.02926748   -0.04006762
     atom   13 type  1   force =     0.04293954   -0.00486352    0.08160079
     atom   14 type  1   force =    -0.04170633    0.02939314    0.06218471
     atom   15 type  2   force =    -0.00349719    0.00257163    0.01332312
     atom   16 type  2   force =     0.00446247   -0.00978376   -0.00437939
     atom   17 type  2   force =     0.03341562   -0.01768254    0.01090946
     atom   18 type  2   force =    -0.00270477    0.01029107   -0.01642405
     atom   19 type  1   force =    -0.02158874    0.00862287    0.06217543
     atom   20 type  1   force =     0.00788779    0.01284335   -0.06121190
     atom   21 type  1   force =    -0.02789108    0.02931536    0.03971744
     atom   22 type  1   force =    -0.04299551    0.00488106   -0.08168178
     atom   23 type  1   force =     0.04163564   -0.02923475   -0.06199692
     atom   24 type  2   force =     0.00343061   -0.00248829   -0.01290018
     atom   25 type  2   force =    -0.00447391    0.00977606    0.00436150
     atom   26 type  2   force =    -0.03336509    0.01773979   -0.01088741
     atom   27 type  2   force =     0.00268728   -0.01032820    0.01644239
     atom   28 type  1   force =     0.02158874   -0.00862287   -0.06217543
     atom   29 type  1   force =    -0.00788779   -0.01284335    0.06121190
     atom   30 type  1   force =     0.02789108   -0.02931536   -0.03971744
     atom   31 type  1   force =     0.04299551   -0.00488106    0.08168178
     atom   32 type  1   force =    -0.04163564    0.02923475    0.06199692
     atom   33 type  2   force =    -0.00343061    0.00248829    0.01290018
     atom   34 type  2   force =     0.00447391   -0.00977606   -0.00436150
     atom   35 type  2   force =     0.03336509   -0.01773979    0.01088741
     atom   36 type  2   force =    -0.00268728    0.01032820   -0.01644239

     Total force =     0.340038     Total SCF correction =     0.000464


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=   39.64
   0.00059928   0.00020715   0.00021044         88.16     30.47     30.96
   0.00020715   0.00019311   0.00000620         30.47     28.41      0.91
   0.00021044   0.00000620   0.00001612         30.96      0.91      2.37


     number of scf cycles    =   2
     number of bfgs steps    =   1

     enthalpy old            =    -245.1364147973 Ry
     enthalpy new            =    -245.2379636721 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.2405657510 bohr
     new conv_thr            =       0.0000010000 Ry

     new unit-cell volume =   2314.26104 a.u.^3 (   342.93810 Ang^3 )

CELL_PARAMETERS (alat= 15.02417331)
   1.031932688  -0.013980709   0.021141749
  -0.010690956   0.755287805   0.005195718
  -0.657097274   0.014859655   0.862289877

ATOMIC_POSITIONS (crystal)
C        0.117748980   0.001301655   0.345715295
C        0.141443210   0.146507329   0.234873322
C        0.053199563   0.101222421   0.040716003
C        0.064083937   0.250945914  -0.082238337
C        0.011595393  -0.197342645   0.265853038
H        0.185725415   0.036554012   0.491697929
H        0.230780527   0.294091972   0.296779568
H        0.159716307   0.396391582  -0.016601558
H       -0.013885126  -0.307137481   0.348957393
C       -0.117748980  -0.001301655  -0.345715295
C       -0.141443210  -0.146507329  -0.234873322
C       -0.053199563  -0.101222421  -0.040716003
C       -0.064083937  -0.250945914   0.082238337
C       -0.011595393   0.197342645  -0.265853038
H       -0.185725415  -0.036554012  -0.491697929
H       -0.230780527  -0.294091972  -0.296779568
H       -0.159716307  -0.396391582   0.016601558
H        0.013885126   0.307137481  -0.348957393
C        0.617804364   0.501288613   0.345769807
C        0.641427260   0.646499257   0.234893953
C        0.553180082   0.601223055   0.040675268
C        0.564098011   0.750953833  -0.082243626
C        0.511604652   0.302673192   0.265877134
H        0.685743901   0.536561880   0.491733610
H        0.730778609   0.794091428   0.296778155
H        0.659721033   0.896396410  -0.016599803
H        0.486114852   0.192859131   0.348959334
C        0.382195636   0.498711387  -0.345769807
C        0.358572740   0.353500743  -0.234893953
C        0.446819918   0.398776945  -0.040675268
C        0.435901989   0.249046167   0.082243626
C        0.488395348   0.697326808  -0.265877134
H        0.314256099   0.463438120  -0.491733610
H        0.269221391   0.205908572  -0.296778155
H        0.340278967   0.103603590   0.016599803
H        0.513885148   0.807140869  -0.348959334



     Writing output data file oxalic.save
     NEW-OLD atomic charge density approx. for the potential

     negative rho (up, down):  1.163E-05 0.000E+00
     extrapolated charge   97.29257, renormalised to   96.00000

     total cpu time spent up to now is       73.9 secs

     per-process dynamical memory:   117.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  8.0

     total cpu time spent up to now is       80.6 secs

     total energy              =    -245.26736198 Ry
     Harris-Foulkes estimate   =    -243.00891659 Ry
     estimated scf accuracy    <       0.06337995 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  6.60E-05,  avg # of iterations =  4.0

     total cpu time spent up to now is       84.4 secs

     total energy              =    -245.31922380 Ry
     Harris-Foulkes estimate   =    -245.33633374 Ry
     estimated scf accuracy    <       0.06309143 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  6.57E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is       86.9 secs

     total energy              =    -245.31737281 Ry
     Harris-Foulkes estimate   =    -245.32254133 Ry
     estimated scf accuracy    <       0.01760770 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.83E-05,  avg # of iterations =  4.0

     total cpu time spent up to now is       90.2 secs

     total energy              =    -245.32240645 Ry
     Harris-Foulkes estimate   =    -245.32371326 Ry
     estimated scf accuracy    <       0.00374957 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  3.91E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is       93.4 secs

     total energy              =    -245.32404329 Ry
     Harris-Foulkes estimate   =    -245.32349770 Ry
     estimated scf accuracy    <       0.00049153 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  5.12E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is       96.5 secs

     total energy              =    -245.32428960 Ry
     Harris-Foulkes estimate   =    -245.32414411 Ry
     estimated scf accuracy    <       0.00006015 Ry

     iteration #  7     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  6.27E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is       99.7 secs

     total energy              =    -245.32431343 Ry
     Harris-Foulkes estimate   =    -245.32430115 Ry
     estimated scf accuracy    <       0.00000468 Ry

     iteration #  8     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  4.88E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is      102.7 secs

     total energy              =    -245.32431257 Ry
     Harris-Foulkes estimate   =    -245.32431448 Ry
     estimated scf accuracy    <       0.00000621 Ry

     iteration #  9     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  4.88E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is      105.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  9044 PWs)   bands (ev):

   -15.5024 -15.1537 -14.0650 -13.9081 -12.9710 -12.2392 -12.0072 -11.9091
   -11.3454 -11.1420  -9.2766  -8.8824  -8.6319  -8.5643  -8.5128  -8.1405
    -6.5083  -6.2502  -6.2349  -6.0929  -6.0162  -5.5925  -4.7629  -4.7117
    -4.6404  -4.3747  -3.7896  -3.7778  -3.6013  -3.5432  -3.3358  -3.1057
    -2.9712  -2.6549  -2.4402  -2.2417  -2.1920  -2.0672  -2.0161  -1.6401
    -1.0468  -0.9010  -0.7867   0.2624   0.2763   0.4632   1.0275   1.2763

     highest occupied level (ev):     1.2763

!    total energy              =    -245.32431392 Ry
     Harris-Foulkes estimate   =    -245.32431408 Ry
     estimated scf accuracy    <       0.00000029 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -213.63165469 Ry
     hartree contribution      =     139.02768817 Ry
     xc contribution           =     -80.92384194 Ry
     ewald contribution        =     -89.79650546 Ry

     convergence has been achieved in   9 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =     0.01163288    0.00362545   -0.02269920
     atom    2 type  1   force =    -0.01147493    0.00596285    0.00164652
     atom    3 type  1   force =    -0.00667143    0.01237065   -0.03349576
     atom    4 type  1   force =    -0.01478596    0.02760343    0.02339624
     atom    5 type  1   force =     0.00967238   -0.00854314    0.02109770
     atom    6 type  2   force =    -0.00946579    0.00515189    0.03078442
     atom    7 type  2   force =     0.00313213    0.02019243   -0.00028941
     atom    8 type  2   force =    -0.02309987    0.01288548   -0.01670823
     atom    9 type  2   force =    -0.00185675   -0.01881463    0.01439822
     atom   10 type  1   force =    -0.01163288   -0.00362545    0.02269920
     atom   11 type  1   force =     0.01147493   -0.00596285   -0.00164652
     atom   12 type  1   force =     0.00667143   -0.01237065    0.03349576
     atom   13 type  1   force =     0.01478596   -0.02760343   -0.02339624
     atom   14 type  1   force =    -0.00967238    0.00854314   -0.02109770
     atom   15 type  2   force =     0.00946579   -0.00515189   -0.03078442
     atom   16 type  2   force =    -0.00313213   -0.02019243    0.00028941
     atom   17 type  2   force =     0.02309987   -0.01288548    0.01670823
     atom   18 type  2   force =     0.00185675    0.01881463   -0.01439822
     atom   19 type  1   force =     0.01175861    0.00349984   -0.02309335
     atom   20 type  1   force =    -0.01121960    0.00573503    0.00116253
     atom   21 type  1   force =    -0.00717328    0.01248465   -0.03242431
     atom   22 type  1   force =    -0.01485656    0.02741691    0.02305010
     atom   23 type  1   force =     0.00989282   -0.00875938    0.02069640
     atom   24 type  2   force =    -0.00944587    0.00514867    0.03086311
     atom   25 type  2   force =     0.00307485    0.02012848   -0.00029805
     atom   26 type  2   force =    -0.02305905    0.01289953   -0.01670652
     atom   27 type  2   force =    -0.00188553   -0.01882212    0.01445096
     atom   28 type  1   force =    -0.01175861   -0.00349984    0.02309335
     atom   29 type  1   force =     0.01121960   -0.00573503   -0.00116253
     atom   30 type  1   force =     0.00717328   -0.01248465    0.03242431
     atom   31 type  1   force =     0.01485656   -0.02741691   -0.02305010
     atom   32 type  1   force =    -0.00989282    0.00875938   -0.02069640
     atom   33 type  2   force =     0.00944587   -0.00514867   -0.03086311
     atom   34 type  2   force =    -0.00307485   -0.02012848    0.00029805
     atom   35 type  2   force =     0.02305905   -0.01289953    0.01670652
     atom   36 type  2   force =     0.00188553    0.01882212   -0.01445096

     Total force =     0.170610     Total SCF correction =     0.001154


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=   51.94
   0.00041138   0.00025143  -0.00000134         60.52     36.99     -0.20
   0.00025143   0.00028816   0.00008283         36.99     42.39     12.18
  -0.00000134   0.00008283   0.00035967         -0.20     12.18     52.91


     number of scf cycles    =   3
     number of bfgs steps    =   2

     enthalpy old            =    -245.2379636721 Ry
     enthalpy new            =    -245.3243139174 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.2423234758 bohr
     new conv_thr            =       0.0000010000 Ry

     new unit-cell volume =   2400.53696 a.u.^3 (   355.72287 Ang^3 )

CELL_PARAMETERS (alat= 15.02417331)
   1.056443363  -0.009438288   0.028261030
  -0.006628734   0.756566287   0.008547603
  -0.667093249   0.015389584   0.867944490

ATOMIC_POSITIONS (crystal)
C        0.117623912   0.002123635   0.345489488
C        0.138771482   0.147727173   0.233518053
C        0.049205338   0.103392449   0.038470401
C        0.056889948   0.255180101  -0.084054147
C        0.015993099  -0.198963447   0.267249863
H        0.186523086   0.036938616   0.493597545
H        0.229927311   0.295223702   0.296570216
H        0.152559125   0.397625322  -0.019737745
H       -0.011745567  -0.308171195   0.350251658
C       -0.117623912  -0.002123635  -0.345489488
C       -0.138771482  -0.147727173  -0.233518053
C       -0.049205338  -0.103392449  -0.038470401
C       -0.056889948  -0.255180101   0.084054147
C       -0.015993099   0.198963447  -0.267249863
H       -0.186523086  -0.036938616  -0.493597545
H       -0.229927311  -0.295223702  -0.296570216
H       -0.152559125  -0.397625322   0.019737745
H        0.011745567   0.308171195  -0.350251658
C        0.617673762   0.502090049   0.345510624
C        0.638742775   0.647692684   0.233506372
C        0.549196067   0.603406522   0.038503938
C        0.556879925   0.755172856  -0.084093175
C        0.516000256   0.301039446   0.267249751
H        0.686557579   0.536950362   0.493658964
H        0.729919376   0.795216849   0.296567133
H        0.652569742   0.897634075  -0.019734793
H        0.488255165   0.191822990   0.350259082
C        0.382326238   0.497909951  -0.345510624
C        0.361257225   0.352307316  -0.233506372
C        0.450803933   0.396593478  -0.038503938
C        0.443120075   0.244827144   0.084093175
C        0.483999744   0.698960554  -0.267249751
H        0.313442421   0.463049638  -0.493658964
H        0.270080624   0.204783151  -0.296567133
H        0.347430258   0.102365925   0.019734793
H        0.511744835   0.808177010  -0.350259082



     Writing output data file oxalic.save
     NEW-OLD atomic charge density approx. for the potential

     negative rho (up, down):  4.423E-06 0.000E+00
     extrapolated charge   99.45022, renormalised to   96.00000

     total cpu time spent up to now is      110.9 secs

     per-process dynamical memory:    92.4 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  8.0

     total cpu time spent up to now is      117.6 secs

     total energy              =    -244.92199980 Ry
     Harris-Foulkes estimate   =    -239.28262593 Ry
     estimated scf accuracy    <       0.40655872 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  4.23E-04,  avg # of iterations =  4.0

     total cpu time spent up to now is      121.5 secs

     total energy              =    -245.36932675 Ry
     Harris-Foulkes estimate   =    -245.50423267 Ry
     estimated scf accuracy    <       0.44602406 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  4.23E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is      124.0 secs

     total energy              =    -245.35432399 Ry
     Harris-Foulkes estimate   =    -245.39376560 Ry
     estimated scf accuracy    <       0.11443694 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.19E-04,  avg # of iterations =  3.0

     total cpu time spent up to now is      127.1 secs

     total energy              =    -245.37318528 Ry
     Harris-Foulkes estimate   =    -245.37180388 Ry
     estimated scf accuracy    <       0.01103036 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.15E-05,  avg # of iterations =  4.0

     total cpu time spent up to now is      130.2 secs

     total energy              =    -245.36626505 Ry
     Harris-Foulkes estimate   =    -245.37541006 Ry
     estimated scf accuracy    <       0.02238901 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.15E-05,  avg # of iterations =  4.0

     total cpu time spent up to now is      133.5 secs

     total energy              =    -245.37012204 Ry
     Harris-Foulkes estimate   =    -245.37011173 Ry
     estimated scf accuracy    <       0.00054697 Ry

     iteration #  7     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  5.70E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is      137.2 secs

     total energy              =    -245.37054343 Ry
     Harris-Foulkes estimate   =    -245.37054732 Ry
     estimated scf accuracy    <       0.00043358 Ry

     iteration #  8     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  4.52E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is      139.6 secs

     total energy              =    -245.37047507 Ry
     Harris-Foulkes estimate   =    -245.37055416 Ry
     estimated scf accuracy    <       0.00026023 Ry

     iteration #  9     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  2.71E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      142.6 secs

     total energy              =    -245.37050850 Ry
     Harris-Foulkes estimate   =    -245.37051325 Ry
     estimated scf accuracy    <       0.00001441 Ry

     iteration # 10     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.50E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is      145.7 secs

     total energy              =    -245.37051176 Ry
     Harris-Foulkes estimate   =    -245.37051200 Ry
     estimated scf accuracy    <       0.00000258 Ry

     iteration # 11     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  2.69E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is      148.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  9044 PWs)   bands (ev):

   -15.5134 -15.2431 -14.0928 -13.9612 -13.0068 -12.4537 -12.1139 -11.9709
   -11.4141 -11.2991  -9.3244  -8.9640  -8.7855  -8.6553  -8.6196  -8.3154
    -6.5907  -6.3111  -6.2895  -6.2567  -6.1023  -5.6969  -4.9015  -4.8313
    -4.8026  -4.4686  -3.9137  -3.8712  -3.7572  -3.7334  -3.4174  -3.2893
    -3.0666  -2.9276  -2.6236  -2.4375  -2.3089  -2.1712  -2.1499  -1.8094
    -1.2347  -1.1957  -0.9674  -0.1672   0.0825   0.3161   0.8340   0.9425

     highest occupied level (ev):     0.9425

!    total energy              =    -245.37051164 Ry
     Harris-Foulkes estimate   =    -245.37051204 Ry
     estimated scf accuracy    <       0.00000052 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -212.66287467 Ry
     hartree contribution      =     137.68213654 Ry
     xc contribution           =     -80.35963902 Ry
     ewald contribution        =     -90.03013449 Ry

     convergence has been achieved in  11 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =     0.00979731   -0.00490673   -0.01295857
     atom    2 type  1   force =    -0.00245692    0.01127175    0.00169357
     atom    3 type  1   force =    -0.00769163    0.00133853   -0.01038246
     atom    4 type  1   force =     0.00969639    0.00107047   -0.00106723
     atom    5 type  1   force =     0.00127999   -0.00786588    0.00975881
     atom    6 type  2   force =    -0.00273276   -0.00216772   -0.00314694
     atom    7 type  2   force =    -0.00681885   -0.00164916   -0.01452739
     atom    8 type  2   force =    -0.01860391    0.01269545   -0.01301682
     atom    9 type  2   force =     0.01188988   -0.00515910    0.00285900
     atom   10 type  1   force =    -0.00979731    0.00490673    0.01295857
     atom   11 type  1   force =     0.00245692   -0.01127175   -0.00169357
     atom   12 type  1   force =     0.00769163   -0.00133853    0.01038246
     atom   13 type  1   force =    -0.00969639   -0.00107047    0.00106723
     atom   14 type  1   force =    -0.00127999    0.00786588   -0.00975881
     atom   15 type  2   force =     0.00273276    0.00216772    0.00314694
     atom   16 type  2   force =     0.00681885    0.00164916    0.01452739
     atom   17 type  2   force =     0.01860391   -0.01269545    0.01301682
     atom   18 type  2   force =    -0.01188988    0.00515910   -0.00285900
     atom   19 type  1   force =     0.00954145   -0.00503700   -0.01251186
     atom   20 type  1   force =    -0.00231914    0.01135956    0.00188643
     atom   21 type  1   force =    -0.00738315    0.00127709   -0.01140532
     atom   22 type  1   force =     0.00952616    0.00123699   -0.00004427
     atom   23 type  1   force =     0.00109420   -0.00799749    0.01022270
     atom   24 type  2   force =    -0.00257588   -0.00230282   -0.00363306
     atom   25 type  2   force =    -0.00693978   -0.00185239   -0.01463474
     atom   26 type  2   force =    -0.01866514    0.01251908   -0.01318263
     atom   27 type  2   force =     0.01197238   -0.00507231    0.00278645
     atom   28 type  1   force =    -0.00954145    0.00503700    0.01251186
     atom   29 type  1   force =     0.00231914   -0.01135956   -0.00188643
     atom   30 type  1   force =     0.00738315   -0.00127709    0.01140532
     atom   31 type  1   force =    -0.00952616   -0.00123699    0.00004427
     atom   32 type  1   force =    -0.00109420    0.00799749   -0.01022270
     atom   33 type  2   force =     0.00257588    0.00230282    0.00363306
     atom   34 type  2   force =     0.00693978    0.00185239    0.01463474
     atom   35 type  2   force =     0.01866514   -0.01251908    0.01318263
     atom   36 type  2   force =    -0.01197238    0.00507231   -0.00278645

     Total force =     0.089316     Total SCF correction =     0.001451


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -6.62
   0.00009102   0.00010573   0.00002734         13.39     15.55      4.02
   0.00010573  -0.00005796  -0.00004996         15.55     -8.53     -7.35
   0.00002734  -0.00004996  -0.00016800          4.02     -7.35    -24.71


     number of scf cycles    =   4
     number of bfgs steps    =   3

     enthalpy old            =    -245.3243139174 Ry
     enthalpy new            =    -245.3705116410 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.1362211040 bohr
     new conv_thr            =       0.0000010000 Ry

     new unit-cell volume =   2419.41247 a.u.^3 (   358.51993 Ang^3 )

CELL_PARAMETERS (alat= 15.02417331)
   1.069630554  -0.005377023   0.033058118
  -0.003073921   0.754279302   0.008671397
  -0.671788340   0.012724829   0.863608492

ATOMIC_POSITIONS (crystal)
C        0.117681380   0.001964490   0.344611733
C        0.137425725   0.149402736   0.232923938
C        0.046306258   0.104418605   0.036945028
C        0.053801087   0.256923433  -0.085573867
C        0.018612055  -0.200441279   0.268482547
H        0.186258774   0.036800445   0.493681383
H        0.227879881   0.295212932   0.295052745
H        0.146910865   0.399302941  -0.022343568
H       -0.009534367  -0.308854849   0.350957522
C       -0.117681380  -0.001964490  -0.344611733
C       -0.137425725  -0.149402736  -0.232923938
C       -0.046306258  -0.104418605  -0.036945028
C       -0.053801087  -0.256923433   0.085573867
C       -0.018612055   0.200441279  -0.268482547
H       -0.186258774  -0.036800445  -0.493681383
H       -0.227879881  -0.295212932  -0.295052745
H       -0.146910865  -0.399302941   0.022343568
H        0.009534367   0.308854849  -0.350957522
C        0.617737625   0.501910175   0.344664768
C        0.637416763   0.649368363   0.232923631
C        0.546257895   0.604429301   0.036899615
C        0.553835518   0.756930580  -0.085526274
C        0.518633196   0.299546805   0.268521330
H        0.686282696   0.536799799   0.493708740
H        0.727852269   0.795183275   0.295038189
H        0.646907707   0.899295309  -0.022356228
H        0.490469142   0.191146911   0.350960182
C        0.382262375   0.498089825  -0.344664768
C        0.362583237   0.350631637  -0.232923631
C        0.453742105   0.395570699  -0.036899615
C        0.446164482   0.243069420   0.085526274
C        0.481366804   0.700453195  -0.268521330
H        0.313717304   0.463200201  -0.493708740
H        0.272147731   0.204816725  -0.295038189
H        0.353092293   0.100704691   0.022356228
H        0.509530858   0.808853089  -0.350960182



     Writing output data file oxalic.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   96.74895, renormalised to   96.00000

     total cpu time spent up to now is      153.6 secs

     per-process dynamical memory:    92.4 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  7.0

     total cpu time spent up to now is      159.3 secs

     total energy              =    -245.36678438 Ry
     Harris-Foulkes estimate   =    -244.04757859 Ry
     estimated scf accuracy    <       0.01806739 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.88E-05,  avg # of iterations =  4.0

     total cpu time spent up to now is      163.4 secs

     total energy              =    -245.38418658 Ry
     Harris-Foulkes estimate   =    -245.38922706 Ry
     estimated scf accuracy    <       0.01955894 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.88E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      166.0 secs

     total energy              =    -245.38388854 Ry
     Harris-Foulkes estimate   =    -245.38522622 Ry
     estimated scf accuracy    <       0.00525080 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  5.47E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is      169.2 secs

     total energy              =    -245.38531481 Ry
     Harris-Foulkes estimate   =    -245.38545254 Ry
     estimated scf accuracy    <       0.00058813 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  6.13E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is      172.7 secs

     total energy              =    -245.38557082 Ry
     Harris-Foulkes estimate   =    -245.38564453 Ry
     estimated scf accuracy    <       0.00045561 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  4.75E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is      175.9 secs

     total energy              =    -245.38570310 Ry
     Harris-Foulkes estimate   =    -245.38567890 Ry
     estimated scf accuracy    <       0.00002718 Ry

     iteration #  7     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  2.83E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      178.6 secs

     total energy              =    -245.38570027 Ry
     Harris-Foulkes estimate   =    -245.38570610 Ry
     estimated scf accuracy    <       0.00002049 Ry

     iteration #  8     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  2.13E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      181.4 secs

     total energy              =    -245.38570046 Ry
     Harris-Foulkes estimate   =    -245.38570195 Ry
     estimated scf accuracy    <       0.00000347 Ry

     iteration #  9     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  3.61E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is      184.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  9044 PWs)   bands (ev):

   -15.5462 -15.3099 -14.1348 -14.0021 -13.0162 -12.5478 -12.1229 -12.0000
   -11.4932 -11.3591  -9.3293  -9.0011  -8.8267  -8.6945  -8.6916  -8.4419
    -6.6731  -6.3641  -6.2917  -6.2881  -6.1025  -5.7405  -4.9714  -4.8944
    -4.8423  -4.5557  -3.9123  -3.8788  -3.8693  -3.8219  -3.3920  -3.3649
    -3.1357  -3.0389  -2.6546  -2.5676  -2.3684  -2.1734  -2.1399  -1.8134
    -1.3828  -1.2524  -1.0007  -0.3224   0.0400   0.2857   0.7726   0.8436

     highest occupied level (ev):     0.8436

!    total energy              =    -245.38570120 Ry
     Harris-Foulkes estimate   =    -245.38570199 Ry
     estimated scf accuracy    <       0.00000091 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -213.29631532 Ry
     hartree contribution      =     137.80952994 Ry
     xc contribution           =     -80.35390279 Ry
     ewald contribution        =     -89.54501304 Ry

     convergence has been achieved in   9 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =     0.00745886    0.00110439    0.00193287
     atom    2 type  1   force =    -0.00773912   -0.00519877   -0.00531267
     atom    3 type  1   force =     0.00394018    0.00680049   -0.00071819
     atom    4 type  1   force =     0.00598678   -0.00811661    0.00482441
     atom    5 type  1   force =    -0.00205320   -0.00087768    0.00843817
     atom    6 type  2   force =    -0.00058257   -0.00262034   -0.00821450
     atom    7 type  2   force =    -0.00434011    0.00585020   -0.00887473
     atom    8 type  2   force =    -0.01309651    0.01773074   -0.00577851
     atom    9 type  2   force =     0.01102020   -0.00436569    0.00572331
     atom   10 type  1   force =    -0.00745886   -0.00110439   -0.00193287
     atom   11 type  1   force =     0.00773912    0.00519877    0.00531267
     atom   12 type  1   force =    -0.00394018   -0.00680049    0.00071819
     atom   13 type  1   force =    -0.00598678    0.00811661   -0.00482441
     atom   14 type  1   force =     0.00205320    0.00087768   -0.00843817
     atom   15 type  2   force =     0.00058257    0.00262034    0.00821450
     atom   16 type  2   force =     0.00434011   -0.00585020    0.00887473
     atom   17 type  2   force =     0.01309651   -0.01773074    0.00577851
     atom   18 type  2   force =    -0.01102020    0.00436569   -0.00572331
     atom   19 type  1   force =     0.00763538    0.00095084    0.00176525
     atom   20 type  1   force =    -0.00786822   -0.00549105   -0.00575129
     atom   21 type  1   force =     0.00395813    0.00696379    0.00032245
     atom   22 type  1   force =     0.00606686   -0.00845538    0.00348568
     atom   23 type  1   force =    -0.00178034   -0.00109815    0.00733728
     atom   24 type  2   force =    -0.00055854   -0.00264163   -0.00811410
     atom   25 type  2   force =    -0.00431520    0.00590115   -0.00883182
     atom   26 type  2   force =    -0.01298276    0.01794559   -0.00555896
     atom   27 type  2   force =     0.01086765   -0.00452685    0.00584135
     atom   28 type  1   force =    -0.00763538   -0.00095084   -0.00176525
     atom   29 type  1   force =     0.00786822    0.00549105    0.00575129
     atom   30 type  1   force =    -0.00395813   -0.00696379   -0.00032245
     atom   31 type  1   force =    -0.00606686    0.00845538   -0.00348568
     atom   32 type  1   force =     0.00178034    0.00109815   -0.00733728
     atom   33 type  2   force =     0.00055854    0.00264163    0.00811410
     atom   34 type  2   force =     0.00431520   -0.00590115    0.00883182
     atom   35 type  2   force =     0.01298276   -0.01794559    0.00555896
     atom   36 type  2   force =    -0.01086765    0.00452685   -0.00584135

     Total force =     0.073040     Total SCF correction =     0.002056


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -9.09
  -0.00001381   0.00006863   0.00000297         -2.03     10.10      0.44
   0.00006863  -0.00007648   0.00001771         10.10    -11.25      2.61
   0.00000297   0.00001771  -0.00009503          0.44      2.61    -13.98


     number of scf cycles    =   5
     number of bfgs steps    =   4

     enthalpy old            =    -245.3705116410 Ry
     enthalpy new            =    -245.3857012027 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.1462767346 bohr
     new conv_thr            =       0.0000010000 Ry

     new unit-cell volume =   2427.81085 a.u.^3 (   359.76445 Ang^3 )

CELL_PARAMETERS (alat= 15.02417331)
   1.082923593   0.000755275   0.038191165
   0.002316675   0.749891636   0.010174783
  -0.676328907   0.010128233   0.857842297

ATOMIC_POSITIONS (crystal)
C        0.118811452   0.002204042   0.344371133
C        0.134493518   0.149994516   0.231476282
C        0.044016542   0.106504958   0.035486702
C        0.051208444   0.257797836  -0.086433811
C        0.021804922  -0.201839608   0.270669644
H        0.185405469   0.036391431   0.492952543
H        0.224982505   0.296188993   0.292828133
H        0.139495136   0.403130975  -0.025517842
H       -0.005718564  -0.310055457   0.352456391
C       -0.118811452  -0.002204042  -0.344371133
C       -0.134493518  -0.149994516  -0.231476282
C       -0.044016542  -0.106504958  -0.035486702
C       -0.051208444  -0.257797836   0.086433811
C       -0.021804922   0.201839608  -0.270669644
H       -0.185405469  -0.036391431  -0.492952543
H       -0.224982505  -0.296188993  -0.292828133
H       -0.139495136  -0.403130975   0.025517842
H        0.005718564   0.310055457  -0.352456391
C        0.618878292   0.502109808   0.344416804
C        0.634438064   0.649912515   0.231417918
C        0.544041895   0.606541159   0.035543587
C        0.551154526   0.757760779  -0.086516672
C        0.521768447   0.298103458   0.270582819
H        0.685438385   0.536380927   0.492977522
H        0.724948163   0.796150859   0.292811796
H        0.639518831   0.903144745  -0.025510052
H        0.494278443   0.189927845   0.352472020
C        0.381121708   0.497890192  -0.344416804
C        0.365561936   0.350087485  -0.231417918
C        0.455958105   0.393458841  -0.035543587
C        0.448845474   0.242239221   0.086516672
C        0.478231553   0.701896542  -0.270582819
H        0.314561615   0.463619073  -0.492977522
H        0.275051837   0.203849141  -0.292811796
H        0.360481169   0.096855255   0.025510052
H        0.505721557   0.810072155  -0.352472020



     Writing output data file oxalic.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   96.33208, renormalised to   96.00000

     total cpu time spent up to now is      189.6 secs

     per-process dynamical memory:    92.4 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  6.0

     total cpu time spent up to now is      195.2 secs

     total energy              =    -245.39064511 Ry
     Harris-Foulkes estimate   =    -244.79981551 Ry
     estimated scf accuracy    <       0.00926704 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  9.65E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      198.5 secs

     total energy              =    -245.39464994 Ry
     Harris-Foulkes estimate   =    -245.39496208 Ry
     estimated scf accuracy    <       0.00507413 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  5.29E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      201.1 secs

     total energy              =    -245.39632799 Ry
     Harris-Foulkes estimate   =    -245.39504639 Ry
     estimated scf accuracy    <       0.00120351 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.25E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is      204.4 secs

     total energy              =    -245.39660319 Ry
     Harris-Foulkes estimate   =    -245.39673465 Ry
     estimated scf accuracy    <       0.00042764 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  4.45E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is      207.7 secs

     total energy              =    -245.39675546 Ry
     Harris-Foulkes estimate   =    -245.39676724 Ry
     estimated scf accuracy    <       0.00012380 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.29E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is      210.8 secs

     total energy              =    -245.39679486 Ry
     Harris-Foulkes estimate   =    -245.39677943 Ry
     estimated scf accuracy    <       0.00000551 Ry

     iteration #  7     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  5.74E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is      213.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  9044 PWs)   bands (ev):

   -15.5764 -15.3725 -14.1688 -14.0356 -13.0416 -12.6506 -12.1393 -12.0040
   -11.5294 -11.4060  -9.3300  -9.0349  -8.9012  -8.7677  -8.6686  -8.4508
    -6.7063  -6.3658  -6.3592  -6.3127  -6.1439  -5.8031  -4.9540  -4.8805
    -4.8094  -4.5807  -3.9648  -3.9352  -3.8966  -3.8048  -3.4623  -3.4221
    -3.1707  -3.1187  -2.6193  -2.6084  -2.3838  -2.1386  -2.1254  -1.9209
    -1.4524  -1.2807  -1.0283  -0.4534   0.0355   0.3109   0.7358   0.7859

     highest occupied level (ev):     0.7859

!    total energy              =    -245.39679602 Ry
     Harris-Foulkes estimate   =    -245.39679589 Ry
     estimated scf accuracy    <       0.00000033 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -213.53583573 Ry
     hartree contribution      =     137.84514989 Ry
     xc contribution           =     -80.40007600 Ry
     ewald contribution        =     -89.30603418 Ry

     convergence has been achieved in   7 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =    -0.00759176   -0.01263719    0.00663532
     atom    2 type  1   force =     0.00765901    0.01244283   -0.00052742
     atom    3 type  1   force =    -0.00038220   -0.01662547    0.00653937
     atom    4 type  1   force =     0.01358208   -0.00026318   -0.00712578
     atom    5 type  1   force =     0.00395341    0.01023883   -0.00640459
     atom    6 type  2   force =     0.00084196    0.00139207   -0.00048166
     atom    7 type  2   force =    -0.00878143    0.00012415   -0.00940589
     atom    8 type  2   force =    -0.00980559    0.01560117   -0.00135700
     atom    9 type  2   force =     0.00606463   -0.00689855    0.01182436
     atom   10 type  1   force =     0.00759176    0.01263719   -0.00663532
     atom   11 type  1   force =    -0.00765901   -0.01244283    0.00052742
     atom   12 type  1   force =     0.00038220    0.01662547   -0.00653937
     atom   13 type  1   force =    -0.01358208    0.00026318    0.00712578
     atom   14 type  1   force =    -0.00395341   -0.01023883    0.00640459
     atom   15 type  2   force =    -0.00084196   -0.00139207    0.00048166
     atom   16 type  2   force =     0.00878143   -0.00012415    0.00940589
     atom   17 type  2   force =     0.00980559   -0.01560117    0.00135700
     atom   18 type  2   force =    -0.00606463    0.00689855   -0.01182436
     atom   19 type  1   force =    -0.00768290   -0.01307483    0.00626156
     atom   20 type  1   force =     0.00796475    0.01308619    0.00090629
     atom   21 type  1   force =    -0.00010176   -0.01763339    0.00462699
     atom   22 type  1   force =     0.01307366    0.00104699   -0.00423998
     atom   23 type  1   force =     0.00321565    0.01065610   -0.00393011
     atom   24 type  2   force =     0.00087387    0.00128100   -0.00052361
     atom   25 type  2   force =    -0.00893161   -0.00013323   -0.00955421
     atom   26 type  2   force =    -0.01008582    0.01502656   -0.00174348
     atom   27 type  2   force =     0.00636482   -0.00674180    0.01143807
     atom   28 type  1   force =     0.00768290    0.01307483   -0.00626156
     atom   29 type  1   force =    -0.00796475   -0.01308619   -0.00090629
     atom   30 type  1   force =     0.00010176    0.01763339   -0.00462699
     atom   31 type  1   force =    -0.01307366   -0.00104699    0.00423998
     atom   32 type  1   force =    -0.00321565   -0.01065610    0.00393011
     atom   33 type  2   force =    -0.00087387   -0.00128100    0.00052361
     atom   34 type  2   force =     0.00893161    0.00013323    0.00955421
     atom   35 type  2   force =     0.01008582   -0.01502656    0.00174348
     atom   36 type  2   force =    -0.00636482    0.00674180   -0.01143807

     Total force =     0.087324     Total SCF correction =     0.000779


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -6.15
  -0.00008237   0.00004405  -0.00007443        -12.12      6.48    -10.95
   0.00004405  -0.00008800   0.00001150          6.48    -12.95      1.69
  -0.00007443   0.00001150   0.00004495        -10.95      1.69      6.61


     number of scf cycles    =   6
     number of bfgs steps    =   5

     enthalpy old            =    -245.3857012027 Ry
     enthalpy new            =    -245.3967960182 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.1030550097 bohr
     new conv_thr            =       0.0000010000 Ry

     new unit-cell volume =   2425.48331 a.u.^3 (   359.41954 Ang^3 )

CELL_PARAMETERS (alat= 15.02417331)
   1.090436558   0.007227613   0.039479802
   0.008001244   0.744576691   0.011574225
  -0.680398092   0.007236939   0.856486525

ATOMIC_POSITIONS (crystal)
C        0.119379644   0.001086917   0.344503245
C        0.132975787   0.151702055   0.230496075
C        0.042567851   0.106426422   0.034737482
C        0.050489892   0.258436709  -0.087357237
C        0.024207992  -0.201877625   0.271986704
H        0.184823406   0.036230647   0.492472383
H        0.221340288   0.297035710   0.290137131
H        0.132861317   0.407740747  -0.028123432
H       -0.001463840  -0.311766349   0.354781408
C       -0.119379644  -0.001086917  -0.344503245
C       -0.132975787  -0.151702055  -0.230496075
C       -0.042567851  -0.106426422  -0.034737482
C       -0.050489892  -0.258436709   0.087357237
C       -0.024207992   0.201877625  -0.271986704
H       -0.184823406  -0.036230647  -0.492472383
H       -0.221340288  -0.297035710  -0.290137131
H       -0.132861317  -0.407740747   0.028123432
H        0.001463840   0.311766349  -0.354781408
C        0.619421852   0.500917003   0.344507953
C        0.633005305   0.651649128   0.230527336
C        0.542552577   0.606379133   0.034696225
C        0.550509241   0.758499816  -0.087269240
C        0.524220254   0.298073456   0.272031399
H        0.684862358   0.536200499   0.492488977
H        0.721276833   0.796964195   0.290104387
H        0.632854877   0.907712451  -0.028138086
H        0.498530303   0.188218104   0.354771964
C        0.380578148   0.499082997  -0.344507953
C        0.366994695   0.348350872  -0.230527336
C        0.457447423   0.393620867  -0.034696225
C        0.449490759   0.241500184   0.087269240
C        0.475779746   0.701926544  -0.272031399
H        0.315137642   0.463799501  -0.492488977
H        0.278723167   0.203035805  -0.290104387
H        0.367145123   0.092287549   0.028138086
H        0.501469697   0.811781896  -0.354771964



     Writing output data file oxalic.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   95.90788, renormalised to   96.00000

     total cpu time spent up to now is      218.8 secs

     per-process dynamical memory:   114.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  7.0

     total cpu time spent up to now is      224.4 secs

     total energy              =    -245.40257441 Ry
     Harris-Foulkes estimate   =    -245.56412117 Ry
     estimated scf accuracy    <       0.00534987 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  5.57E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      227.3 secs

     total energy              =    -245.40462386 Ry
     Harris-Foulkes estimate   =    -245.40319764 Ry
     estimated scf accuracy    <       0.00127849 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.33E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      229.9 secs

     total energy              =    -245.40533308 Ry
     Harris-Foulkes estimate   =    -245.40474360 Ry
     estimated scf accuracy    <       0.00023223 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  2.42E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      232.6 secs

     total energy              =    -245.40542573 Ry
     Harris-Foulkes estimate   =    -245.40535705 Ry
     estimated scf accuracy    <       0.00002802 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  2.92E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      235.4 secs

     total energy              =    -245.40543696 Ry
     Harris-Foulkes estimate   =    -245.40542904 Ry
     estimated scf accuracy    <       0.00000300 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  3.12E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is      238.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  9044 PWs)   bands (ev):

   -15.5624 -15.3749 -14.1670 -14.0274 -12.9708 -12.6183 -12.1598 -12.0299
   -11.4864 -11.3443  -9.3412  -9.0761  -8.8306  -8.7258  -8.7116  -8.5272
    -6.7277  -6.3546  -6.3535  -6.2430  -6.1230  -5.7783  -4.9182  -4.8869
    -4.8394  -4.6183  -3.9500  -3.9280  -3.8458  -3.8071  -3.4085  -3.3792
    -3.1954  -3.1297  -2.6770  -2.6610  -2.4101  -2.1068  -2.0780  -1.8310
    -1.5156  -1.2884  -1.0274  -0.4216  -0.0063   0.2818   0.7634   0.8383

     highest occupied level (ev):     0.8383

!    total energy              =    -245.40543747 Ry
     Harris-Foulkes estimate   =    -245.40543743 Ry
     estimated scf accuracy    <       0.00000029 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -211.81849368 Ry
     hartree contribution      =     137.00881621 Ry
     xc contribution           =     -80.40116841 Ry
     ewald contribution        =     -90.19459159 Ry

     convergence has been achieved in   6 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =     0.00291057    0.01474746    0.00279521
     atom    2 type  1   force =    -0.00469318   -0.01178325    0.00189637
     atom    3 type  1   force =     0.01318450    0.00285687    0.00900144
     atom    4 type  1   force =     0.00087244   -0.00643433   -0.00194809
     atom    5 type  1   force =    -0.00930953   -0.00826387   -0.01051690
     atom    6 type  2   force =     0.00124874    0.00242834    0.00300130
     atom    7 type  2   force =    -0.00344514    0.01028768   -0.00193966
     atom    8 type  2   force =    -0.00518619    0.01287068    0.00062631
     atom    9 type  2   force =     0.01033679   -0.00121486    0.00836049
     atom   10 type  1   force =    -0.00291057   -0.01474746   -0.00279521
     atom   11 type  1   force =     0.00469318    0.01178325   -0.00189637
     atom   12 type  1   force =    -0.01318450   -0.00285687   -0.00900144
     atom   13 type  1   force =    -0.00087244    0.00643433    0.00194809
     atom   14 type  1   force =     0.00930953    0.00826387    0.01051690
     atom   15 type  2   force =    -0.00124874   -0.00242834   -0.00300130
     atom   16 type  2   force =     0.00344514   -0.01028768    0.00193966
     atom   17 type  2   force =     0.00518619   -0.01287068   -0.00062631
     atom   18 type  2   force =    -0.01033679    0.00121486   -0.00836049
     atom   19 type  1   force =     0.00283140    0.01537580    0.00410314
     atom   20 type  1   force =    -0.00474488   -0.01270389    0.00095340
     atom   21 type  1   force =     0.01317362    0.00380243    0.01049510
     atom   22 type  1   force =     0.00104362   -0.00749281   -0.00419817
     atom   23 type  1   force =    -0.00866274   -0.00880252   -0.01245602
     atom   24 type  2   force =     0.00129427    0.00223641    0.00272800
     atom   25 type  2   force =    -0.00319393    0.01072687   -0.00159248
     atom   26 type  2   force =    -0.00497986    0.01349652    0.00112814
     atom   27 type  2   force =     0.01003648   -0.00152446    0.00858852
     atom   28 type  1   force =    -0.00283140   -0.01537580   -0.00410314
     atom   29 type  1   force =     0.00474488    0.01270389   -0.00095340
     atom   30 type  1   force =    -0.01317362   -0.00380243   -0.01049510
     atom   31 type  1   force =    -0.00104362    0.00749281    0.00419817
     atom   32 type  1   force =     0.00866274    0.00880252    0.01245602
     atom   33 type  2   force =    -0.00129427   -0.00223641   -0.00272800
     atom   34 type  2   force =     0.00319393   -0.01072687    0.00159248
     atom   35 type  2   force =     0.00497986   -0.01349652   -0.00112814
     atom   36 type  2   force =    -0.01003648    0.00152446   -0.00858852

     Total force =     0.079191     Total SCF correction =     0.000911


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -7.20
  -0.00015534   0.00000362  -0.00002561        -22.85      0.53     -3.77
   0.00000362  -0.00005203   0.00011989          0.53     -7.65     17.64
  -0.00002561   0.00011989   0.00006059         -3.77     17.64      8.91


     number of scf cycles    =   7
     number of bfgs steps    =   6

     enthalpy old            =    -245.3967960182 Ry
     enthalpy new            =    -245.4054374714 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.1103283139 bohr
     new conv_thr            =       0.0000008641 Ry

     new unit-cell volume =   2408.17768 a.u.^3 (   356.85511 Ang^3 )

CELL_PARAMETERS (alat= 15.02417331)
   1.091811459   0.013734946   0.039175713
   0.013810152   0.738375673   0.015448636
  -0.681645814   0.006968979   0.856893045

ATOMIC_POSITIONS (crystal)
C        0.120185355   0.001259360   0.344436773
C        0.131669978   0.152480372   0.230064862
C        0.042842846   0.106332317   0.034713102
C        0.050595121   0.258339976  -0.088183873
C        0.024730336  -0.202790320   0.272260721
H        0.184599407   0.036336858   0.492401758
H        0.217329189   0.298706839   0.287216661
H        0.126382896   0.413344609  -0.030517291
H        0.003957839  -0.313555003   0.357752207
C       -0.120185355  -0.001259360  -0.344436773
C       -0.131669978  -0.152480372  -0.230064862
C       -0.042842846  -0.106332317  -0.034713102
C       -0.050595121  -0.258339976   0.088183873
C       -0.024730336   0.202790320  -0.272260721
H       -0.184599407  -0.036336858  -0.492401758
H       -0.217329189  -0.298706839  -0.287216661
H       -0.126382896  -0.413344609   0.030517291
H       -0.003957839   0.313555003  -0.357752207
C        0.620283385   0.501083397   0.344542511
C        0.631731577   0.652372595   0.230108354
C        0.542860437   0.606293997   0.034669996
C        0.550585732   0.758404897  -0.088087218
C        0.524736531   0.297114722   0.272287539
H        0.684622340   0.536264216   0.492367928
H        0.717278761   0.798641935   0.287199048
H        0.626389378   0.913329112  -0.030513776
H        0.503938152   0.186405677   0.357733904
C        0.379716615   0.498916603  -0.344542511
C        0.368268423   0.347627405  -0.230108354
C        0.457139563   0.393706003  -0.034669996
C        0.449414268   0.241595103   0.088087218
C        0.475263469   0.702885278  -0.272287539
H        0.315377660   0.463735784  -0.492367928
H        0.282721239   0.201358065  -0.287199048
H        0.373610622   0.086670888   0.030513776
H        0.496061848   0.813594323  -0.357733904



     Writing output data file oxalic.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   95.31013, renormalised to   96.00000

     total cpu time spent up to now is      243.3 secs

     per-process dynamical memory:   112.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  7.0

     total cpu time spent up to now is      248.9 secs

     total energy              =    -245.39870943 Ry
     Harris-Foulkes estimate   =    -246.60932652 Ry
     estimated scf accuracy    <       0.01527336 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.59E-05,  avg # of iterations =  4.0

     total cpu time spent up to now is      252.7 secs

     total energy              =    -245.41347430 Ry
     Harris-Foulkes estimate   =    -245.41706563 Ry
     estimated scf accuracy    <       0.01502418 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.57E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      255.2 secs

     total energy              =    -245.41415769 Ry
     Harris-Foulkes estimate   =    -245.41430982 Ry
     estimated scf accuracy    <       0.00396051 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  4.13E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is      258.4 secs

     total energy              =    -245.41546859 Ry
     Harris-Foulkes estimate   =    -245.41527963 Ry
     estimated scf accuracy    <       0.00042368 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  4.41E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is      261.8 secs

     total energy              =    -245.41571647 Ry
     Harris-Foulkes estimate   =    -245.41564595 Ry
     estimated scf accuracy    <       0.00019374 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  2.02E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is      265.1 secs

     total energy              =    -245.41575893 Ry
     Harris-Foulkes estimate   =    -245.41576537 Ry
     estimated scf accuracy    <       0.00004049 Ry

     iteration #  7     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  4.22E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      267.8 secs

     total energy              =    -245.41575888 Ry
     Harris-Foulkes estimate   =    -245.41576294 Ry
     estimated scf accuracy    <       0.00001358 Ry

     iteration #  8     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.41E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      270.8 secs

     total energy              =    -245.41575977 Ry
     Harris-Foulkes estimate   =    -245.41576071 Ry
     estimated scf accuracy    <       0.00000206 Ry

     iteration #  9     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  2.15E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is      274.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  9044 PWs)   bands (ev):

   -15.5051 -15.3224 -14.1241 -13.9795 -12.9067 -12.5711 -12.0991 -11.9502
   -11.4562 -11.3271  -9.2752  -9.0042  -8.8013  -8.6765  -8.6676  -8.4907
    -6.6810  -6.3208  -6.2976  -6.2096  -6.0830  -5.7571  -4.8166  -4.7944
    -4.7702  -4.5286  -3.9067  -3.8799  -3.8120  -3.7692  -3.3924  -3.3646
    -3.1898  -3.0746  -2.5979  -2.5810  -2.3525  -2.0628  -2.0284  -1.8115
    -1.4467  -1.2665  -1.0295  -0.3307   0.0593   0.3543   0.7564   0.8667

     highest occupied level (ev):     0.8667

!    total energy              =    -245.41576022 Ry
     Harris-Foulkes estimate   =    -245.41576060 Ry
     estimated scf accuracy    <       0.00000047 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -208.41803496 Ry
     hartree contribution      =     135.48364967 Ry
     xc contribution           =     -80.40815851 Ry
     ewald contribution        =     -92.07321641 Ry

     convergence has been achieved in   9 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =    -0.01115026    0.00495866    0.00692965
     atom    2 type  1   force =     0.00248321   -0.01175325   -0.00918498
     atom    3 type  1   force =     0.01101090    0.00231866    0.00538030
     atom    4 type  1   force =    -0.00451959    0.00633829    0.00957323
     atom    5 type  1   force =    -0.00339290    0.00451372   -0.00206957
     atom    6 type  2   force =     0.00277603    0.00162523   -0.00081877
     atom    7 type  2   force =     0.00002449    0.01483157    0.00256250
     atom    8 type  2   force =    -0.00299639    0.00204785   -0.00275878
     atom    9 type  2   force =     0.00542381   -0.00463311    0.00900125
     atom   10 type  1   force =     0.01115026   -0.00495866   -0.00692965
     atom   11 type  1   force =    -0.00248321    0.01175325    0.00918498
     atom   12 type  1   force =    -0.01101090   -0.00231866   -0.00538030
     atom   13 type  1   force =     0.00451959   -0.00633829   -0.00957323
     atom   14 type  1   force =     0.00339290   -0.00451372    0.00206957
     atom   15 type  2   force =    -0.00277603   -0.00162523    0.00081877
     atom   16 type  2   force =    -0.00002449   -0.01483157   -0.00256250
     atom   17 type  2   force =     0.00299639   -0.00204785    0.00275878
     atom   18 type  2   force =    -0.00542381    0.00463311   -0.00900125
     atom   19 type  1   force =    -0.01079802    0.00499044    0.00557445
     atom   20 type  1   force =     0.00231726   -0.01242528   -0.00963628
     atom   21 type  1   force =     0.01032738    0.00260566    0.00722004
     atom   22 type  1   force =    -0.00377580    0.00575110    0.00721010
     atom   23 type  1   force =    -0.00268494    0.00460918   -0.00337231
     atom   24 type  2   force =     0.00251398    0.00172299    0.00021204
     atom   25 type  2   force =     0.00019379    0.01505041    0.00279080
     atom   26 type  2   force =    -0.00294442    0.00247778   -0.00234965
     atom   27 type  2   force =     0.00514315   -0.00501902    0.00916058
     atom   28 type  1   force =     0.01079802   -0.00499044   -0.00557445
     atom   29 type  1   force =    -0.00231726    0.01242528    0.00963628
     atom   30 type  1   force =    -0.01032738   -0.00260566   -0.00722004
     atom   31 type  1   force =     0.00377580   -0.00575110   -0.00721010
     atom   32 type  1   force =     0.00268494   -0.00460918    0.00337231
     atom   33 type  2   force =    -0.00251398   -0.00172299   -0.00021204
     atom   34 type  2   force =    -0.00019379   -0.01505041   -0.00279080
     atom   35 type  2   force =     0.00294442   -0.00247778    0.00234965
     atom   36 type  2   force =    -0.00514315    0.00501902   -0.00916058

     Total force =     0.067665     Total SCF correction =     0.001594


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -6.61
  -0.00014984  -0.00000807  -0.00004086        -22.04     -1.19     -6.01
  -0.00000807  -0.00005202   0.00007616         -1.19     -7.65     11.20
  -0.00004086   0.00007616   0.00006705         -6.01     11.20      9.86


     number of scf cycles    =   8
     number of bfgs steps    =   7

     enthalpy old            =    -245.4054374714 Ry
     enthalpy new            =    -245.4157602234 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.1634147744 bohr
     new conv_thr            =       0.0000010000 Ry

     new unit-cell volume =   2366.55411 a.u.^3 (   350.68713 Ang^3 )

CELL_PARAMETERS (alat= 15.02417331)
   1.086176511   0.021851739   0.035981202
   0.021124113   0.728880810   0.021507015
  -0.680676401   0.007959502   0.860014170

ATOMIC_POSITIONS (crystal)
C        0.120107610   0.001278897   0.344980094
C        0.130108206   0.152512876   0.228444885
C        0.044776530   0.105928175   0.035307665
C        0.052199424   0.259018161  -0.087756449
C        0.024800284  -0.202854005   0.272449411
H        0.184448801   0.036614701   0.492021317
H        0.212461855   0.302443222   0.283723353
H        0.118159314   0.420404292  -0.033760981
H        0.011838513  -0.316505668   0.362522115
C       -0.120107610  -0.001278897  -0.344980094
C       -0.130108206  -0.152512876  -0.228444885
C       -0.044776530  -0.105928175  -0.035307665
C       -0.052199424  -0.259018161   0.087756449
C       -0.024800284   0.202854005  -0.272449411
H       -0.184448801  -0.036614701  -0.492021317
H       -0.212461855  -0.302443222  -0.283723353
H       -0.118159314  -0.420404292   0.033760981
H       -0.011838513   0.316505668  -0.362522115
C        0.620163784   0.501070461   0.344995558
C        0.630197211   0.652287731   0.228503685
C        0.544852951   0.605892424   0.035395678
C        0.552117588   0.759063435  -0.087815591
C        0.524817007   0.297032375   0.272401521
H        0.684512494   0.536506563   0.492058530
H        0.712449979   0.802396111   0.283741325
H        0.618196192   0.920430644  -0.033705839
H        0.511784005   0.183386290   0.362496468
C        0.379836216   0.498929539  -0.344995558
C        0.369802789   0.347712269  -0.228503685
C        0.455147049   0.394107576  -0.035395678
C        0.447882412   0.240936565   0.087815591
C        0.475182993   0.702967625  -0.272401521
H        0.315487506   0.463493437  -0.492058530
H        0.287550021   0.197603889  -0.283741325
H        0.381803808   0.079569356   0.033705839
H        0.488215995   0.816613710  -0.362496468



     Writing output data file oxalic.save
     NEW-OLD atomic charge density approx. for the potential

     negative rho (up, down):  2.953E-06 0.000E+00
     extrapolated charge   94.31155, renormalised to   96.00000

     total cpu time spent up to now is      279.1 secs

     per-process dynamical memory:    92.4 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  8.0

     total cpu time spent up to now is      285.2 secs

     total energy              =    -245.34632358 Ry
     Harris-Foulkes estimate   =    -248.25571415 Ry
     estimated scf accuracy    <       0.06649748 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  6.93E-05,  avg # of iterations =  4.0

     total cpu time spent up to now is      289.2 secs

     total energy              =    -245.42317973 Ry
     Harris-Foulkes estimate   =    -245.44881886 Ry
     estimated scf accuracy    <       0.08959781 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  6.93E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      291.8 secs

     total energy              =    -245.42181668 Ry
     Harris-Foulkes estimate   =    -245.42798161 Ry
     estimated scf accuracy    <       0.02296752 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  2.39E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is      294.8 secs

     total energy              =    -245.42565418 Ry
     Harris-Foulkes estimate   =    -245.42450061 Ry
     estimated scf accuracy    <       0.00299042 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  3.12E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      297.7 secs

     total energy              =    -245.42591334 Ry
     Harris-Foulkes estimate   =    -245.42604947 Ry
     estimated scf accuracy    <       0.00137997 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.44E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is      301.0 secs

     total energy              =    -245.42631858 Ry
     Harris-Foulkes estimate   =    -245.42647826 Ry
     estimated scf accuracy    <       0.00041381 Ry

     iteration #  7     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  4.31E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      303.9 secs

     total energy              =    -245.42637312 Ry
     Harris-Foulkes estimate   =    -245.42637575 Ry
     estimated scf accuracy    <       0.00003201 Ry

     iteration #  8     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  3.33E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is      306.7 secs

     total energy              =    -245.42637558 Ry
     Harris-Foulkes estimate   =    -245.42637694 Ry
     estimated scf accuracy    <       0.00000800 Ry

     iteration #  9     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  8.33E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      309.6 secs

     total energy              =    -245.42637569 Ry
     Harris-Foulkes estimate   =    -245.42637661 Ry
     estimated scf accuracy    <       0.00000235 Ry

     iteration # 10     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  2.45E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is      312.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  9044 PWs)   bands (ev):

   -15.3883 -15.2010 -14.0000 -13.8447 -12.7839 -12.4485 -12.0136 -11.8227
   -11.2903 -11.1828  -9.2047  -8.9145  -8.6784  -8.5690  -8.5400  -8.3809
    -6.5583  -6.2507  -6.1606  -6.1018  -5.9920  -5.6670  -4.6661  -4.6492
    -4.6037  -4.3460  -3.8324  -3.7080  -3.6893  -3.6654  -3.3464  -3.1997
    -3.1148  -2.9236  -2.5069  -2.4590  -2.2556  -2.0003  -1.8836  -1.7020
    -1.3558  -1.1956  -0.9654  -0.0982   0.1679   0.4710   0.8435   1.0381

     highest occupied level (ev):     1.0381

!    total energy              =    -245.42637615 Ry
     Harris-Foulkes estimate   =    -245.42637628 Ry
     estimated scf accuracy    <       0.00000018 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -201.61168167 Ry
     hartree contribution      =     132.49454758 Ry
     xc contribution           =     -80.40652973 Ry
     ewald contribution        =     -95.90271233 Ry

     convergence has been achieved in  10 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =    -0.00921836    0.00700728   -0.01077678
     atom    2 type  1   force =     0.00669022   -0.00021373    0.00433594
     atom    3 type  1   force =     0.00041892   -0.00185434   -0.00459865
     atom    4 type  1   force =    -0.00911639    0.00367022   -0.00696063
     atom    5 type  1   force =    -0.00112657   -0.00255065   -0.00451786
     atom    6 type  2   force =     0.00078318    0.00199513    0.00103061
     atom    7 type  2   force =     0.00035205    0.00808334    0.00074308
     atom    8 type  2   force =     0.00454132   -0.00076538   -0.00259802
     atom    9 type  2   force =     0.00156405   -0.00714574    0.00476504
     atom   10 type  1   force =     0.00921836   -0.00700728    0.01077678
     atom   11 type  1   force =    -0.00669022    0.00021373   -0.00433594
     atom   12 type  1   force =    -0.00041892    0.00185434    0.00459865
     atom   13 type  1   force =     0.00911639   -0.00367022    0.00696063
     atom   14 type  1   force =     0.00112657    0.00255065    0.00451786
     atom   15 type  2   force =    -0.00078318   -0.00199513   -0.00103061
     atom   16 type  2   force =    -0.00035205   -0.00808334   -0.00074308
     atom   17 type  2   force =    -0.00454132    0.00076538    0.00259802
     atom   18 type  2   force =    -0.00156405    0.00714574   -0.00476504
     atom   19 type  1   force =    -0.00960062    0.00680375   -0.00969074
     atom   20 type  1   force =     0.00722661    0.00098217    0.00450561
     atom   21 type  1   force =     0.00063765   -0.00205993   -0.00618378
     atom   22 type  1   force =    -0.00941524    0.00417091   -0.00478305
     atom   23 type  1   force =    -0.00200876   -0.00293564   -0.00306067
     atom   24 type  2   force =     0.00080359    0.00178914    0.00068018
     atom   25 type  2   force =     0.00013331    0.00750531    0.00064989
     atom   26 type  2   force =     0.00440263   -0.00111527   -0.00286106
     atom   27 type  2   force =     0.00194936   -0.00686021    0.00439505
     atom   28 type  1   force =     0.00960062   -0.00680375    0.00969074
     atom   29 type  1   force =    -0.00722661   -0.00098217   -0.00450561
     atom   30 type  1   force =    -0.00063765    0.00205993    0.00618378
     atom   31 type  1   force =     0.00941524   -0.00417091    0.00478305
     atom   32 type  1   force =     0.00200876    0.00293564    0.00306067
     atom   33 type  2   force =    -0.00080359   -0.00178914   -0.00068018
     atom   34 type  2   force =    -0.00013331   -0.00750531   -0.00064989
     atom   35 type  2   force =    -0.00440263    0.00111527    0.00286106
     atom   36 type  2   force =    -0.00194936    0.00686021   -0.00439505

     Total force =     0.051912     Total SCF correction =     0.000884


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -5.87
  -0.00011327  -0.00000846  -0.00002150        -16.66     -1.25     -3.16
  -0.00000846  -0.00001831   0.00001748         -1.25     -2.69      2.57
  -0.00002150   0.00001748   0.00001192         -3.16      2.57      1.75


     number of scf cycles    =   9
     number of bfgs steps    =   8

     enthalpy old            =    -245.4157602234 Ry
     enthalpy new            =    -245.4263761464 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0765987392 bohr
     new conv_thr            =       0.0000010000 Ry

     new unit-cell volume =   2341.60629 a.u.^3 (   346.99025 Ang^3 )

CELL_PARAMETERS (alat= 15.02417331)
   1.078343188   0.023399223   0.033301970
   0.022583450   0.726204815   0.023526985
  -0.677733213   0.009077968   0.862123939

ATOMIC_POSITIONS (crystal)
C        0.118604756   0.001906330   0.344232319
C        0.130904760   0.152314606   0.228569032
C        0.045678061   0.105353475   0.035390677
C        0.052234120   0.259066047  -0.088081125
C        0.023730373  -0.202949588   0.271698601
H        0.184582018   0.036913998   0.491984332
H        0.211479539   0.304266478   0.283012982
H        0.117182850   0.422126755  -0.034398226
H        0.014125474  -0.317924882   0.364206282
C       -0.118604756  -0.001906330  -0.344232319
C       -0.130904760  -0.152314606  -0.228569032
C       -0.045678061  -0.105353475  -0.035390677
C       -0.052234120  -0.259066047   0.088081125
C       -0.023730373   0.202949588  -0.271698601
H       -0.184582018  -0.036913998  -0.491984332
H       -0.211479539  -0.304266478  -0.283012982
H       -0.117182850  -0.422126755   0.034398226
H       -0.014125474   0.317924882  -0.364206282
C        0.618686807   0.501677732   0.344328559
C        0.631064994   0.652174217   0.228654100
C        0.545690061   0.605295930   0.035367288
C        0.552244683   0.759158745  -0.087982251
C        0.523763313   0.296897222   0.271762111
H        0.684634007   0.536774613   0.492006444
H        0.711454585   0.804171497   0.283032352
H        0.617198778   0.922131595  -0.034352946
H        0.514072439   0.181974900   0.364145659
C        0.381313193   0.498322268  -0.344328559
C        0.368935006   0.347825783  -0.228654100
C        0.454309939   0.394704070  -0.035367288
C        0.447755317   0.240841255   0.087982251
C        0.476236687   0.703102778  -0.271762111
H        0.315365993   0.463225387  -0.492006444
H        0.288545415   0.195828503  -0.283032352
H        0.382801222   0.077868405   0.034352946
H        0.485927561   0.818025100  -0.364145659



     Writing output data file oxalic.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   94.97721, renormalised to   96.00000

     total cpu time spent up to now is      317.7 secs

     per-process dynamical memory:    92.4 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  7.0

     total cpu time spent up to now is      323.2 secs

     total energy              =    -245.39998594 Ry
     Harris-Foulkes estimate   =    -247.11175973 Ry
     estimated scf accuracy    <       0.02387746 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  2.49E-05,  avg # of iterations =  4.0

     total cpu time spent up to now is      327.2 secs

     total energy              =    -245.42933351 Ry
     Harris-Foulkes estimate   =    -245.43868940 Ry
     estimated scf accuracy    <       0.03363933 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  2.49E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      329.7 secs

     total energy              =    -245.42947188 Ry
     Harris-Foulkes estimate   =    -245.43110132 Ry
     estimated scf accuracy    <       0.00865070 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  9.01E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      332.3 secs

     total energy              =    -245.42953239 Ry
     Harris-Foulkes estimate   =    -245.42999231 Ry
     estimated scf accuracy    <       0.00313181 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  3.26E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      335.3 secs

     total energy              =    -245.43024387 Ry
     Harris-Foulkes estimate   =    -245.43006368 Ry
     estimated scf accuracy    <       0.00014741 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.54E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is      338.8 secs

     total energy              =    -245.43034286 Ry
     Harris-Foulkes estimate   =    -245.43029902 Ry
     estimated scf accuracy    <       0.00001534 Ry

     iteration #  7     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.60E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is      342.0 secs

     total energy              =    -245.43032591 Ry
     Harris-Foulkes estimate   =    -245.43034727 Ry
     estimated scf accuracy    <       0.00004921 Ry

     iteration #  8     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.60E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is      345.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  9044 PWs)   bands (ev):

   -15.3357 -15.1397 -13.9417 -13.7834 -12.7165 -12.3681 -11.9519 -11.7512
   -11.2167 -11.1186  -9.1380  -8.8246  -8.6168  -8.5109  -8.4575  -8.3187
    -6.4900  -6.1650  -6.0919  -6.0412  -5.9071  -5.6020  -4.6092  -4.5631
    -4.5240  -4.2622  -3.7622  -3.6460  -3.5959  -3.5935  -3.2912  -3.1047
    -3.0593  -2.8271  -2.4339  -2.3673  -2.1991  -1.9412  -1.8350  -1.6203
    -1.3000  -1.1577  -0.8816   0.0235   0.2344   0.5303   0.8969   1.1039

     highest occupied level (ev):     1.1039

!    total energy              =    -245.43033374 Ry
     Harris-Foulkes estimate   =    -245.43033356 Ry
     estimated scf accuracy    <       0.00000069 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -198.21634333 Ry
     hartree contribution      =     131.05623410 Ry
     xc contribution           =     -80.41007286 Ry
     ewald contribution        =     -97.86015165 Ry

     convergence has been achieved in   8 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =    -0.00670559    0.00682484   -0.00512561
     atom    2 type  1   force =     0.00538744    0.00312151   -0.00197627
     atom    3 type  1   force =    -0.00474803    0.00094666   -0.00073721
     atom    4 type  1   force =    -0.00595661    0.01318436   -0.00090551
     atom    5 type  1   force =    -0.00233210   -0.00308036    0.00798677
     atom    6 type  2   force =    -0.00041040    0.00030737   -0.00512060
     atom    7 type  2   force =     0.00136067    0.00531764    0.00012369
     atom    8 type  2   force =     0.00344838   -0.00605267   -0.00543731
     atom    9 type  2   force =     0.00188216   -0.00588502    0.00015715
     atom   10 type  1   force =     0.00670559   -0.00682484    0.00512561
     atom   11 type  1   force =    -0.00538744   -0.00312151    0.00197627
     atom   12 type  1   force =     0.00474803   -0.00094666    0.00073721
     atom   13 type  1   force =     0.00595661   -0.01318436    0.00090551
     atom   14 type  1   force =     0.00233210    0.00308036   -0.00798677
     atom   15 type  2   force =     0.00041040   -0.00030737    0.00512060
     atom   16 type  2   force =    -0.00136067   -0.00531764   -0.00012369
     atom   17 type  2   force =    -0.00344838    0.00605267    0.00543731
     atom   18 type  2   force =    -0.00188216    0.00588502   -0.00015715
     atom   19 type  1   force =    -0.00587542    0.00720555   -0.00575774
     atom   20 type  1   force =     0.00447226    0.00178975   -0.00252273
     atom   21 type  1   force =    -0.00497789    0.00177133    0.00083900
     atom   22 type  1   force =    -0.00538127    0.01219619   -0.00328187
     atom   23 type  1   force =    -0.00153796   -0.00300788    0.00592040
     atom   24 type  2   force =    -0.00056729    0.00032325   -0.00459523
     atom   25 type  2   force =     0.00168753    0.00573767    0.00044963
     atom   26 type  2   force =     0.00352494   -0.00556124   -0.00505817
     atom   27 type  2   force =     0.00145559   -0.00642140    0.00060596
     atom   28 type  1   force =     0.00587542   -0.00720555    0.00575774
     atom   29 type  1   force =    -0.00447226   -0.00178975    0.00252273
     atom   30 type  1   force =     0.00497789   -0.00177133   -0.00083900
     atom   31 type  1   force =     0.00538127   -0.01219619    0.00328187
     atom   32 type  1   force =     0.00153796    0.00300788   -0.00592040
     atom   33 type  2   force =     0.00056729   -0.00032325    0.00459523
     atom   34 type  2   force =    -0.00168753   -0.00573767   -0.00044963
     atom   35 type  2   force =    -0.00352494    0.00556124    0.00505817
     atom   36 type  2   force =    -0.00145559    0.00642140   -0.00060596

     Total force =     0.049581     Total SCF correction =     0.001337


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -3.90
  -0.00006573   0.00000021  -0.00001402         -9.67      0.03     -2.06
   0.00000021  -0.00000375  -0.00001636          0.03     -0.55     -2.41
  -0.00001402  -0.00001636  -0.00001002         -2.06     -2.41     -1.47


     number of scf cycles    =  10
     number of bfgs steps    =   9

     enthalpy old            =    -245.4263761464 Ry
     enthalpy new            =    -245.4303337404 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0856405724 bohr
     new conv_thr            =       0.0000003958 Ry

     new unit-cell volume =   2315.02522 a.u.^3 (   343.05134 Ang^3 )

CELL_PARAMETERS (alat= 15.02417331)
   1.069367846   0.024676622   0.030597072
   0.023833642   0.723857644   0.024965508
  -0.674065627   0.009764770   0.864102234

ATOMIC_POSITIONS (crystal)
C        0.116481964   0.003345301   0.343221136
C        0.131909089   0.152451894   0.228432259
C        0.046088006   0.105009972   0.035593735
C        0.051613473   0.260563305  -0.088515078
C        0.023040364  -0.203483925   0.271854993
H        0.184239369   0.037184680   0.491346595
H        0.210808133   0.306412169   0.282451007
H        0.116301558   0.422938579  -0.035499898
H        0.016291601  -0.319729392   0.365628333
C       -0.116481964  -0.003345301  -0.343221136
C       -0.131909089  -0.152451894  -0.228432259
C       -0.046088006  -0.105009972  -0.035593735
C       -0.051613473  -0.260563305   0.088515078
C       -0.023040364   0.203483925  -0.271854993
H       -0.184239369  -0.037184680  -0.491346595
H       -0.210808133  -0.306412169  -0.282451007
H       -0.116301558  -0.422938579   0.035499898
H       -0.016291601   0.319729392  -0.365628333
C        0.616639956   0.503159879   0.343321544
C        0.631956439   0.652184362   0.228453393
C        0.546175774   0.605057518   0.035701113
C        0.551536583   0.760546198  -0.088618936
C        0.522997401   0.296331538   0.271728306
H        0.684306327   0.537022532   0.491416519
H        0.710848029   0.806345755   0.282519204
H        0.616352071   0.922999987  -0.035406625
H        0.516222932   0.180103654   0.365596134
C        0.383360044   0.496840121  -0.343321544
C        0.368043561   0.347815638  -0.228453393
C        0.453824226   0.394942482  -0.035701113
C        0.448463417   0.239453802   0.088618936
C        0.477002599   0.703668462  -0.271728306
H        0.315693673   0.462977468  -0.491416519
H        0.289151971   0.193654245  -0.282519204
H        0.383647929   0.077000013   0.035406625
H        0.483777068   0.819896346  -0.365596134



     Writing output data file oxalic.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   94.89774, renormalised to   96.00000

     total cpu time spent up to now is      350.3 secs

     per-process dynamical memory:   117.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  7.0

     total cpu time spent up to now is      355.8 secs

     total energy              =    -245.40042132 Ry
     Harris-Foulkes estimate   =    -247.20388344 Ry
     estimated scf accuracy    <       0.02513688 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  2.62E-05,  avg # of iterations =  4.0

     total cpu time spent up to now is      359.8 secs

     total energy              =    -245.43284742 Ry
     Harris-Foulkes estimate   =    -245.44336722 Ry
     estimated scf accuracy    <       0.03869892 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  2.62E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      362.4 secs

     total energy              =    -245.43288042 Ry
     Harris-Foulkes estimate   =    -245.43482182 Ry
     estimated scf accuracy    <       0.01019012 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.06E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is      365.0 secs

     total energy              =    -245.43238726 Ry
     Harris-Foulkes estimate   =    -245.43340566 Ry
     estimated scf accuracy    <       0.00397194 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  4.14E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is      368.2 secs

     total energy              =    -245.43368728 Ry
     Harris-Foulkes estimate   =    -245.43367283 Ry
     estimated scf accuracy    <       0.00033385 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  3.48E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      371.1 secs

     total energy              =    -245.43379346 Ry
     Harris-Foulkes estimate   =    -245.43373993 Ry
     estimated scf accuracy    <       0.00003091 Ry

     iteration #  7     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  3.22E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is      374.5 secs

     total energy              =    -245.43380219 Ry
     Harris-Foulkes estimate   =    -245.43380087 Ry
     estimated scf accuracy    <       0.00001979 Ry

     iteration #  8     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  2.06E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is      377.4 secs

     total energy              =    -245.43379467 Ry
     Harris-Foulkes estimate   =    -245.43380492 Ry
     estimated scf accuracy    <       0.00002915 Ry

     iteration #  9     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  2.06E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is      380.5 secs

     total energy              =    -245.43379816 Ry
     Harris-Foulkes estimate   =    -245.43379818 Ry
     estimated scf accuracy    <       0.00000133 Ry

     iteration # 10     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.38E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is      383.3 secs

     total energy              =    -245.43379809 Ry
     Harris-Foulkes estimate   =    -245.43379833 Ry
     estimated scf accuracy    <       0.00000060 Ry

     iteration # 11     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  6.30E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is      386.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  9044 PWs)   bands (ev):

   -15.2596 -15.0537 -13.8514 -13.6930 -12.6420 -12.2750 -11.8737 -11.6662
   -11.1329 -11.0372  -9.0680  -8.7427  -8.5327  -8.4560  -8.3690  -8.2675
    -6.4197  -6.0903  -6.0303  -5.9742  -5.8285  -5.5229  -4.5415  -4.5056
    -4.4562  -4.1771  -3.6771  -3.5601  -3.5323  -3.5064  -3.2166  -3.0177
    -2.9948  -2.7167  -2.3516  -2.2977  -2.1348  -1.8654  -1.7636  -1.5157
    -1.2574  -1.1058  -0.7973   0.1384   0.3130   0.6025   0.9689   1.1799

     highest occupied level (ev):     1.1799

!    total energy              =    -245.43379823 Ry
     Harris-Foulkes estimate   =    -245.43379828 Ry
     estimated scf accuracy    <       0.00000006 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -194.06213371 Ry
     hartree contribution      =     129.24796822 Ry
     xc contribution           =     -80.41528843 Ry
     ewald contribution        =    -100.20434432 Ry

     convergence has been achieved in  11 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =    -0.00126424    0.00191742   -0.00317032
     atom    2 type  1   force =    -0.00258981    0.00409296   -0.00132044
     atom    3 type  1   force =    -0.00069075    0.00946638   -0.00573886
     atom    4 type  1   force =    -0.00497167    0.00099282   -0.00846994
     atom    5 type  1   force =     0.00521344    0.00063089    0.00183962
     atom    6 type  2   force =    -0.00265819    0.00135002   -0.00588671
     atom    7 type  2   force =     0.00242879    0.00224361   -0.00125269
     atom    8 type  2   force =     0.00478942    0.00145556   -0.00252660
     atom    9 type  2   force =    -0.00133465   -0.00733437    0.00067047
     atom   10 type  1   force =     0.00126424   -0.00191742    0.00317032
     atom   11 type  1   force =     0.00258981   -0.00409296    0.00132044
     atom   12 type  1   force =     0.00069075   -0.00946638    0.00573886
     atom   13 type  1   force =     0.00497167   -0.00099282    0.00846994
     atom   14 type  1   force =    -0.00521344   -0.00063089   -0.00183962
     atom   15 type  2   force =     0.00265819   -0.00135002    0.00588671
     atom   16 type  2   force =    -0.00242879   -0.00224361    0.00125269
     atom   17 type  2   force =    -0.00478942   -0.00145556    0.00252660
     atom   18 type  2   force =     0.00133465    0.00733437   -0.00067047
     atom   19 type  1   force =    -0.00200611    0.00074430   -0.00394807
     atom   20 type  1   force =    -0.00169647    0.00644978    0.00016417
     atom   21 type  1   force =    -0.00096880    0.00740334   -0.00840591
     atom   22 type  1   force =    -0.00544856    0.00307253   -0.00430977
     atom   23 type  1   force =     0.00422427    0.00161146    0.00581464
     atom   24 type  2   force =    -0.00258953    0.00130237   -0.00586938
     atom   25 type  2   force =     0.00200303    0.00120209   -0.00167652
     atom   26 type  2   force =     0.00451848    0.00045130   -0.00315984
     atom   27 type  2   force =    -0.00082481   -0.00693879    0.00003431
     atom   28 type  1   force =     0.00200611   -0.00074430    0.00394807
     atom   29 type  1   force =     0.00169647   -0.00644978   -0.00016417
     atom   30 type  1   force =     0.00096880   -0.00740334    0.00840591
     atom   31 type  1   force =     0.00544856   -0.00307253    0.00430977
     atom   32 type  1   force =    -0.00422427   -0.00161146   -0.00581464
     atom   33 type  2   force =     0.00258953   -0.00130237    0.00586938
     atom   34 type  2   force =    -0.00200303   -0.00120209    0.00167652
     atom   35 type  2   force =    -0.00451848   -0.00045130    0.00315984
     atom   36 type  2   force =     0.00082481    0.00693879   -0.00003431

     Total force =     0.041691     Total SCF correction =     0.000509


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -2.36
  -0.00002982  -0.00000198  -0.00000253         -4.39     -0.29     -0.37
  -0.00000198   0.00000076  -0.00002617         -0.29      0.11     -3.85
  -0.00000253  -0.00002617  -0.00001909         -0.37     -3.85     -2.81


     number of scf cycles    =  11
     number of bfgs steps    =  10

     enthalpy old            =    -245.4303337404 Ry
     enthalpy new            =    -245.4337982350 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0587177223 bohr
     new conv_thr            =       0.0000003464 Ry

     new unit-cell volume =   2293.94555 a.u.^3 (   339.92766 Ang^3 )

CELL_PARAMETERS (alat= 15.02417331)
   1.063468790   0.026233509   0.029232716
   0.025331055   0.721265645   0.025935118
  -0.671310037   0.009767261   0.865076831

ATOMIC_POSITIONS (crystal)
C        0.114555043   0.004693176   0.342119091
C        0.131985090   0.153062547   0.228042827
C        0.045712282   0.105949921   0.034999384
C        0.049305478   0.261927655  -0.090080922
C        0.023550161  -0.203960495   0.272233956
H        0.183319526   0.037527089   0.490296066
H        0.210023699   0.308491347   0.281633991
H        0.114801813   0.424313858  -0.037024933
H        0.018488660  -0.322077580   0.367098487
C       -0.114555043  -0.004693176  -0.342119091
C       -0.131985090  -0.153062547  -0.228042827
C       -0.045712282  -0.105949921  -0.034999384
C       -0.049305478  -0.261927655   0.090080922
C       -0.023550161   0.203960495  -0.272233956
H       -0.183319526  -0.037527089  -0.490296066
H       -0.210023699  -0.308491347  -0.281633991
H       -0.114801813  -0.424313858   0.037024933
H       -0.018488660   0.322077580  -0.367098487
C        0.614634054   0.504395357   0.342148472
C        0.632174974   0.652987393   0.228190924
C        0.545613146   0.605828017   0.034890464
C        0.549443524   0.762085045  -0.089851576
C        0.523651277   0.295943250   0.272417137
H        0.683403448   0.537338326   0.490397308
H        0.710026239   0.808317879   0.281685210
H        0.614796483   0.924297469  -0.036971386
H        0.518415618   0.177753461   0.367014858
C        0.385365946   0.495604643  -0.342148472
C        0.367825026   0.347012607  -0.228190924
C        0.454386854   0.394171983  -0.034890464
C        0.450556476   0.237914955   0.089851576
C        0.476348723   0.704056750  -0.272417137
H        0.316596552   0.462661674  -0.490397308
H        0.289973761   0.191682121  -0.281685210
H        0.385203517   0.075702531   0.036971386
H        0.481584382   0.822246539  -0.367014858



     Writing output data file oxalic.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   95.11784, renormalised to   96.00000

     total cpu time spent up to now is      391.6 secs

     per-process dynamical memory:    92.4 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  7.0

     total cpu time spent up to now is      397.1 secs

     total energy              =    -245.41374056 Ry
     Harris-Foulkes estimate   =    -246.82690140 Ry
     estimated scf accuracy    <       0.01794817 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.87E-05,  avg # of iterations =  4.0

     total cpu time spent up to now is      401.1 secs

     total energy              =    -245.43510870 Ry
     Harris-Foulkes estimate   =    -245.44165923 Ry
     estimated scf accuracy    <       0.02442706 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.87E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      403.7 secs

     total energy              =    -245.43506706 Ry
     Harris-Foulkes estimate   =    -245.43639875 Ry
     estimated scf accuracy    <       0.00631627 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  6.58E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      406.7 secs

     total energy              =    -245.43609204 Ry
     Harris-Foulkes estimate   =    -245.43573091 Ry
     estimated scf accuracy    <       0.00094455 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  9.84E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      409.7 secs

     total energy              =    -245.43629431 Ry
     Harris-Foulkes estimate   =    -245.43624457 Ry
     estimated scf accuracy    <       0.00010275 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.07E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is      413.1 secs

     total energy              =    -245.43633433 Ry
     Harris-Foulkes estimate   =    -245.43633776 Ry
     estimated scf accuracy    <       0.00003655 Ry

     iteration #  7     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  3.81E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is      416.3 secs

     total energy              =    -245.43634382 Ry
     Harris-Foulkes estimate   =    -245.43634433 Ry
     estimated scf accuracy    <       0.00000324 Ry

     iteration #  8     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  3.38E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is      419.7 secs

     total energy              =    -245.43634495 Ry
     Harris-Foulkes estimate   =    -245.43634522 Ry
     estimated scf accuracy    <       0.00000187 Ry

     iteration #  9     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.94E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is      422.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  9044 PWs)   bands (ev):

   -15.2083 -14.9984 -13.8078 -13.6481 -12.5758 -12.2123 -11.8247 -11.6113
   -11.0660 -10.9816  -9.0186  -8.6890  -8.4753  -8.3990  -8.3017  -8.2190
    -6.3716  -6.0378  -5.9772  -5.9153  -5.7706  -5.4591  -4.4858  -4.4310
    -4.4076  -4.1209  -3.6174  -3.5019  -3.4637  -3.4427  -3.1409  -2.9330
    -2.9280  -2.6469  -2.2894  -2.2429  -2.0551  -1.8161  -1.7241  -1.4445
    -1.1881  -1.0609  -0.7352   0.1878   0.3676   0.6538   1.0358   1.2173

     highest occupied level (ev):     1.2173

!    total energy              =    -245.43634516 Ry
     Harris-Foulkes estimate   =    -245.43634518 Ry
     estimated scf accuracy    <       0.00000012 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -190.95039866 Ry
     hartree contribution      =     127.91236941 Ry
     xc contribution           =     -80.43329282 Ry
     ewald contribution        =    -101.96502309 Ry

     convergence has been achieved in   9 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =     0.00410605    0.00053014    0.00039192
     atom    2 type  1   force =    -0.00381541    0.00916885   -0.00465515
     atom    3 type  1   force =    -0.00535467    0.00142176   -0.00286475
     atom    4 type  1   force =     0.00057147    0.00516140   -0.00130113
     atom    5 type  1   force =     0.00107499   -0.00296800    0.00848958
     atom    6 type  2   force =    -0.00452674    0.00320264   -0.00411596
     atom    7 type  2   force =     0.00193155   -0.00086078   -0.00195359
     atom    8 type  2   force =     0.00378349    0.00134050   -0.00336312
     atom    9 type  2   force =     0.00094260   -0.00264148   -0.00295668
     atom   10 type  1   force =    -0.00410605   -0.00053014   -0.00039192
     atom   11 type  1   force =     0.00381541   -0.00916885    0.00465515
     atom   12 type  1   force =     0.00535467   -0.00142176    0.00286475
     atom   13 type  1   force =    -0.00057147   -0.00516140    0.00130113
     atom   14 type  1   force =    -0.00107499    0.00296800   -0.00848958
     atom   15 type  2   force =     0.00452674   -0.00320264    0.00411596
     atom   16 type  2   force =    -0.00193155    0.00086078    0.00195359
     atom   17 type  2   force =    -0.00378349   -0.00134050    0.00336312
     atom   18 type  2   force =    -0.00094260    0.00264148    0.00295668
     atom   19 type  1   force =     0.00446098    0.00262671    0.00209659
     atom   20 type  1   force =    -0.00493599    0.00647446   -0.00706669
     atom   21 type  1   force =    -0.00477247    0.00454385    0.00120550
     atom   22 type  1   force =     0.00084154    0.00173763   -0.00728013
     atom   23 type  1   force =     0.00213301   -0.00503502    0.00269670
     atom   24 type  2   force =    -0.00435092    0.00297627   -0.00482526
     atom   25 type  2   force =     0.00252559    0.00027582   -0.00132002
     atom   26 type  2   force =     0.00425891    0.00283670   -0.00238335
     atom   27 type  2   force =     0.00046306   -0.00305271   -0.00217255
     atom   28 type  1   force =    -0.00446098   -0.00262671   -0.00209659
     atom   29 type  1   force =     0.00493599   -0.00647446    0.00706669
     atom   30 type  1   force =     0.00477247   -0.00454385   -0.00120550
     atom   31 type  1   force =    -0.00084154   -0.00173763    0.00728013
     atom   32 type  1   force =    -0.00213301    0.00503502   -0.00269670
     atom   33 type  2   force =     0.00435092   -0.00297627    0.00482526
     atom   34 type  2   force =    -0.00252559   -0.00027582    0.00132002
     atom   35 type  2   force =    -0.00425891   -0.00283670    0.00238335
     atom   36 type  2   force =    -0.00046306    0.00305271    0.00217255

     Total force =     0.039466     Total SCF correction =     0.000701


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.52
  -0.00001082  -0.00000832   0.00000084         -1.59     -1.22      0.12
  -0.00000832   0.00001764  -0.00001474         -1.22      2.60     -2.17
   0.00000084  -0.00001474   0.00000377          0.12     -2.17      0.55


     number of scf cycles    =  12
     number of bfgs steps    =  11

     enthalpy old            =    -245.4337982350 Ry
     enthalpy new            =    -245.4363451560 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0372224140 bohr
     new conv_thr            =       0.0000002547 Ry

     new unit-cell volume =   2281.45047 a.u.^3 (   338.07608 Ang^3 )

CELL_PARAMETERS (alat= 15.02417331)
   1.059903224   0.027316344   0.028782414
   0.026418139   0.719368111   0.026560870
  -0.669302843   0.009719056   0.865941668

ATOMIC_POSITIONS (crystal)
C        0.113351885   0.005845753   0.341175460
C        0.131293090   0.154575615   0.227257935
C        0.044358411   0.106787538   0.034012929
C        0.046925156   0.263748606  -0.091575163
C        0.024924017  -0.204724137   0.273511046
H        0.181956136   0.038132915   0.489160170
H        0.209292998   0.310087693   0.280718452
H        0.113182805   0.425681166  -0.038808024
H        0.020338926  -0.324236577   0.368040211
C       -0.113351885  -0.005845753  -0.341175460
C       -0.131293090  -0.154575615  -0.227257935
C       -0.044358411  -0.106787538  -0.034012929
C       -0.046925156  -0.263748606   0.091575163
C       -0.024924017   0.204724137  -0.273511046
H       -0.181956136  -0.038132915  -0.489160170
H       -0.209292998  -0.310087693  -0.280718452
H       -0.113182805  -0.425681166   0.038808024
H       -0.020338926   0.324236577  -0.368040211
C        0.613563213   0.505712066   0.341378743
C        0.631281432   0.654334544   0.227212468
C        0.544500585   0.606922271   0.034194278
C        0.546791183   0.763621262  -0.091753965
C        0.524783260   0.294970650   0.273280839
H        0.682011113   0.537892117   0.489196893
H        0.709378018   0.809961532   0.280831944
H        0.613264145   0.925781255  -0.038670713
H        0.520273178   0.175553343   0.367998328
C        0.386436787   0.494287934  -0.341378743
C        0.368718568   0.345665456  -0.227212468
C        0.455499415   0.393077729  -0.034194278
C        0.453208817   0.236378738   0.091753965
C        0.475216740   0.705029350  -0.273280839
H        0.317988887   0.462107883  -0.489196893
H        0.290621982   0.190038468  -0.280831944
H        0.386735855   0.074218745   0.038670713
H        0.479726822   0.824446657  -0.367998328



     Writing output data file oxalic.save
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   95.47423, renormalised to   96.00000

     total cpu time spent up to now is      427.7 secs

     per-process dynamical memory:    92.4 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  6.0

     total cpu time spent up to now is      433.2 secs

     total energy              =    -245.42986959 Ry
     Harris-Foulkes estimate   =    -246.25424297 Ry
     estimated scf accuracy    <       0.00710403 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  7.40E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is      437.1 secs

     total energy              =    -245.43741329 Ry
     Harris-Foulkes estimate   =    -245.43941844 Ry
     estimated scf accuracy    <       0.00868392 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  7.40E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      439.7 secs

     total energy              =    -245.43771319 Ry
     Harris-Foulkes estimate   =    -245.43786966 Ry
     estimated scf accuracy    <       0.00230925 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  2.41E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is      442.7 secs

     total energy              =    -245.43848339 Ry
     Harris-Foulkes estimate   =    -245.43819292 Ry
     estimated scf accuracy    <       0.00010167 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.06E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is      446.2 secs

     total energy              =    -245.43851811 Ry
     Harris-Foulkes estimate   =    -245.43852832 Ry
     estimated scf accuracy    <       0.00006408 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  6.68E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is      449.5 secs

     total energy              =    -245.43854461 Ry
     Harris-Foulkes estimate   =    -245.43854219 Ry
     estimated scf accuracy    <       0.00002518 Ry

     iteration #  7     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  2.62E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is      452.5 secs

     total energy              =    -245.43854864 Ry
     Harris-Foulkes estimate   =    -245.43854798 Ry
     estimated scf accuracy    <       0.00000103 Ry

     iteration #  8     ecut=    60.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.07E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is      455.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  9044 PWs)   bands (ev):

   -15.1682 -14.9590 -13.7701 -13.6116 -12.5210 -12.1669 -11.7902 -11.5731
   -11.0221 -10.9456  -8.9825  -8.6578  -8.4327  -8.3653  -8.2623  -8.2004
    -6.3434  -6.0124  -5.9503  -5.8789  -5.7384  -5.4156  -4.4494  -4.3883
    -4.3725  -4.0877  -3.5780  -3.4554  -3.4203  -3.4035  -3.0918  -2.9096
    -2.8586  -2.6079  -2.2444  -2.2135  -2.0035  -1.7776  -1.6892  -1.3987
    -1.1443  -1.0228  -0.7065   0.2012   0.4028   0.6886   1.0815   1.2285

     highest occupied level (ev):     1.2285

!    total energy              =    -245.43854903 Ry
     Harris-Foulkes estimate   =    -245.43854899 Ry
     estimated scf accuracy    <       0.00000008 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -188.60308079 Ry
     hartree contribution      =     126.87110156 Ry
     xc contribution           =     -80.43400997 Ry
     ewald contribution        =    -103.27255983 Ry

     convergence has been achieved in   8 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =     0.00623488    0.00031038    0.00463496
     atom    2 type  1   force =    -0.00647937    0.00519044   -0.00807187
     atom    3 type  1   force =    -0.00169757    0.00518644    0.00317824
     atom    4 type  1   force =     0.00430391   -0.00031880   -0.00478671
     atom    5 type  1   force =     0.00300156   -0.00441258   -0.00208209
     atom    6 type  2   force =    -0.00470519    0.00522656   -0.00249600
     atom    7 type  2   force =     0.00210936   -0.00011141   -0.00205224
     atom    8 type  2   force =     0.00345501    0.00332917   -0.00232702
     atom    9 type  2   force =     0.00016496   -0.00115826   -0.00117337
     atom   10 type  1   force =    -0.00623488   -0.00031038   -0.00463496
     atom   11 type  1   force =     0.00647937   -0.00519044    0.00807187
     atom   12 type  1   force =     0.00169757   -0.00518644   -0.00317824
     atom   13 type  1   force =    -0.00430391    0.00031880    0.00478671
     atom   14 type  1   force =    -0.00300156    0.00441258    0.00208209
     atom   15 type  2   force =     0.00470519   -0.00522656    0.00249600
     atom   16 type  2   force =    -0.00210936    0.00011141    0.00205224
     atom   17 type  2   force =    -0.00345501   -0.00332917    0.00232702
     atom   18 type  2   force =    -0.00016496    0.00115826    0.00117337
     atom   19 type  1   force =     0.00557181   -0.00240345    0.00062071
     atom   20 type  1   force =    -0.00618241    0.00745018   -0.00459059
     atom   21 type  1   force =    -0.00238407    0.00081846   -0.00163354
     atom   22 type  1   force =     0.00402042    0.00459852    0.00257358
     atom   23 type  1   force =     0.00225101   -0.00046755    0.00512711
     atom   24 type  2   force =    -0.00484888    0.00552898   -0.00118225
     atom   25 type  2   force =     0.00171936   -0.00103682   -0.00260527
     atom   26 type  2   force =     0.00275691    0.00113991   -0.00359559
     atom   27 type  2   force =     0.00056742   -0.00101217   -0.00193382
     atom   28 type  1   force =    -0.00557181    0.00240345   -0.00062071
     atom   29 type  1   force =     0.00618241   -0.00745018    0.00459059
     atom   30 type  1   force =     0.00238407   -0.00081846    0.00163354
     atom   31 type  1   force =    -0.00402042   -0.00459852   -0.00257358
     atom   32 type  1   force =    -0.00225101    0.00046755   -0.00512711
     atom   33 type  2   force =     0.00484888   -0.00552898    0.00118225
     atom   34 type  2   force =    -0.00171936    0.00103682    0.00260527
     atom   35 type  2   force =    -0.00275691   -0.00113991    0.00359559
     atom   36 type  2   force =    -0.00056742    0.00101217    0.00193382

     Total force =     0.038316     Total SCF correction =     0.000442


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=    0.98
  -0.00001251  -0.00002777   0.00000195         -1.84     -4.08      0.29
  -0.00002777   0.00001012   0.00000033         -4.08      1.49      0.05
   0.00000195   0.00000033   0.00002235          0.29      0.05      3.29


     number of scf cycles    =  13
     number of bfgs steps    =  12

     enthalpy old            =    -245.4363451560 Ry
     enthalpy new            =    -245.4385490259 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0452080981 bohr
     new conv_thr            =       0.0000002204 Ry

     new unit-cell volume =   2269.69380 a.u.^3 (   336.33392 Ang^3 )

CELL_PARAMETERS (alat= 15.02417331)
   1.055607205   0.027409065   0.028502910
   0.026667884   0.717501082   0.027180823
  -0.666594154   0.010350432   0.867505923

ATOMIC_POSITIONS (crystal)
C        0.112813681   0.007348207   0.340507396
C        0.129225411   0.156843016   0.225443116
C        0.042789862   0.108533256   0.033182193
C        0.043874673   0.265871108  -0.094048992
C        0.026699163  -0.206172072   0.274650438
H        0.179703748   0.039430722   0.487554535
H        0.208591839   0.311959748   0.279482641
H        0.111534600   0.427520752  -0.041163889
H        0.022334761  -0.326930164   0.368980201
C       -0.112813681  -0.007348207  -0.340507396
C       -0.129225411  -0.156843016  -0.225443116
C       -0.042789862  -0.108533256  -0.033182193
C       -0.043874673  -0.265871108   0.094048992
C       -0.026699163   0.206172072  -0.274650438
H       -0.179703748  -0.039430722  -0.487554535
H       -0.208591839  -0.311959748  -0.279482641
H       -0.111534600  -0.427520752   0.041163889
H       -0.022334761   0.326930164  -0.368980201
C        0.612699275   0.506973717   0.340349350
C        0.629400658   0.656806244   0.225690299
C        0.542597131   0.608286107   0.032951483
C        0.544163959   0.766181206  -0.093576176
C        0.526910626   0.293878084   0.275027849
H        0.679829790   0.539178704   0.487698183
H        0.708645028   0.811726348   0.279574456
H        0.611480058   0.927419160  -0.041130815
H        0.522260334   0.172842073   0.368870906
C        0.387300725   0.493026283  -0.340349350
C        0.370599342   0.343193756  -0.225690299
C        0.457402869   0.391713893  -0.032951483
C        0.455836041   0.233818794   0.093576176
C        0.473089374   0.706121916  -0.275027849
H        0.320170210   0.460821296  -0.487698183
H        0.291354972   0.188273652  -0.279574456
H        0.388519942   0.072580840   0.041130815
H        0.477739666   0.827157927  -0.368870906




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