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["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,
Have you tried iprcel 142 for the first SCF cycle ?
regards

PMA

On Fri, May 9, 2008 at 11:41 AM,  <pratik_8mar@yahoo.com> wrote:
> Dear ABINIT users..
>                      I am trying to relax the structure of Cd2Se2 cluster.. 
> but
>  SCF seems to have some  problem so that it is not able to converge.. below 
> is
>  my input file and part of log file here..
>  
> --------------------------------------------------------------------------------------------------------------------------
>  acell 20 20 20
>  rprim  1 0 0 0 1 0 0 0 1
>  ntypat 2
>  znucl 34 48
>  typat 2 1 2 1
>  xangst
>   0.00000 0.00000 0.00000
>   2.59180 0.00000 0.00000
>   2.403836 3.560817 0.00000
>  -0.96901 2.40383 0.00000
>  nline 7
>  natom 4
>  iprcel 145
>  diemac 12
>  toldff 5.0d-5
>  ionmov 7
>  ecut  953 ev
>  iscf 7
>  nstep 80
>  ixc 1
>  kptopt 0
>  nkpt 1
>  kpt 0 0 0
>  ntime 10
>  nsym 1
>  chkprim 0
>  optcell 0
>  
> -------------------------------------------------------------------------------------------------------------------------
>  @@@@@@@@@@@@@@@ Part of Log file @@@@@@@@@@@@@@@@@@@@
>  
> -------------------------------------------------------------------------------------------------------------------------
>   MOLDYN STEP NUMBER    0
>  ------------------------------------------------------
>
>      iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    
> maxfor
>   For input ecut=  1.108746E+01 best grid ngfft=      60      60      60
>        max ecut=  1.110330E+01
>   getng: value of mgfft=      60 and nfft=      216000
>   getng: values of ngfft(4),ngfft(5),ngfft(6)      61      61      60
>   getmpw: optimal value of mpw=    1237
>
>   getcut: wavevector=  0.0000  0.0000  0.0000  ngfft= 108 108 108
>          ecut(hartree)=     35.022   => boxcut(ratio)=   2.02702
>
>   ewald : nr and ng are    3 and   15
>
>   ITER STEP NUMBER     1
>   vtorho : nnsclo_now=  2, note that nnsclo,dbl_nnsclo,istep=  0 0  1
>
>   Non-SCF iterations; k pt #    1  k=  0.00000  0.00000  0.00000  band
>  residuals:
>   res:  1.66E-01  2.19E-01  4.76E-02  3.68E-02  5.71E-02  5.62E-02  6.79E-02
>  3.38E-02
>   res:  6.09E-02  6.36E-02  2.26E-02  6.32E-02  4.17E-02  6.24E-02  2.95E-01
>  1.46E-01
>   res:  2.02E-01  1.85E-01  1.06E-01
>   ene: -8.07E-01 -7.51E-01 -6.09E-01 -5.95E-01 -3.23E-01 -2.81E-01 -2.77E-01
>  -2.54E-01
>   ene: -2.41E-01 -2.40E-01 -2.23E-01 -1.50E-01 -1.19E-01 -3.19E-02 -1.20E-02
>  1.40E-02
>   ene:  2.32E-02  4.31E-02  1.15E-01
>   res:  1.27E-03  1.71E-03  3.39E-02  9.66E-02  7.60E-02  5.35E-02  1.70E-01
>  2.08E-01
>   res:  9.65E-02  2.10E-01  1.48E-01  9.95E-02  2.20E-01  1.63E-01  8.57E-02
>  1.30E-01
>   res:  1.73E-01  2.83E-01  1.59E-01
>   ene: -8.80E-01 -8.76E-01 -8.54E-01 -8.32E-01 -8.07E-01 -7.90E-01 -7.70E-01
>  -7.27E-01
>   ene: -6.47E-01 -6.29E-01 -6.11E-01 -2.79E-01 -2.50E-01 -2.14E-01 -1.82E-01
>  -1.29E-01
>   ene: -7.13E-02 -3.03E-02  3.68E-02
>   vtowfk : number of one-way 3D ffts skipped in vtowfk until now =       1
>      eigenvalues (hartree) for   19  bands
>               after    3 non-SCF iterations with    7 CG line minimizations
>   -8.7999E-01 -8.7564E-01 -8.5376E-01 -8.3169E-01 -8.0726E-01 -7.8969E-01
>   -7.6982E-01 -7.2669E-01 -6.4701E-01 -6.2927E-01 -6.1124E-01 -2.7944E-01
>   -2.4999E-01 -2.1405E-01 -1.8201E-01 -1.2901E-01 -7.1301E-02 -3.0343E-02
>   3.6778E-02
>
>  ,Min el dens=  1.2952E-05 el/bohr^3 at reduced coord.  0.5833  0.6944  
> 0.3333
>  ,Max el dens=  9.1039E-01 el/bohr^3 at reduced coord.  0.0370  0.9815  
> 0.0000
>   ETOT  1  -126.30617762152    -1.263E+02 2.832E-01 5.977E+03 2.653E-01
>  2.653E-01
>   scprqt: <Vxc>= -1.2046675E-01 hartree
>
>   dielmt : 15 largest eigenvalues of the hermitian RPA dielectric matrix
>   1-5  : 3.66487E+00 2.97675E+00 2.86844E+00 2.71902E+00 2.65345E+00
>   6-10 : 2.63157E+00 2.60555E+00 2.48972E+00 2.35597E+00 2.06084E+00
>   11-15: 1.97960E+00 1.94779E+00 1.93323E+00 1.88055E+00 1.85634E+00
>
>   dielmt : 5 smallest eigenvalues of the hermitian RPA dielectric matrix
>   1-5  : 1.00000E+00 1.00087E+00 1.00096E+00 1.00104E+00 1.00109E+00
>
>  Simple mixing update:
>   residual square of the potential :   2048.62477334457
>
>   ITER STEP NUMBER     2
>  .
>  .
>  .
>  ITER STEP NUMBER    60
>   vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 60
>
>   Non-SCF iterations; k pt #    1  k=  0.00000  0.00000  0.00000  band
>  residuals:
>   res:  9.19E-08  9.16E-08  4.66E-09  1.78E-08  6.39E-09  4.58E-09  7.79E-09
>  1.73E-09
>   res:  1.25E-09  8.41E-10  6.89E-10  4.02E-09  8.89E-08  1.25E-07  6.62E-08
>  1.43E-07
>   res:  2.49E-07  1.16E-07  1.87E-07
>   ene: -6.06E-01 -6.03E-01 -4.85E-01 -4.83E-01 -4.82E-01 -4.81E-01 -4.80E-01
>  -4.70E-01
>   ene: -4.70E-01 -4.70E-01 -4.69E-01 -4.69E-01 -2.94E-01 -2.56E-01 -2.29E-01
>  -2.09E-01
>   ene: -1.98E-01 -1.97E-01 -1.96E-01
>   vtowfk : number of one-way 3D ffts skipped in vtowfk until now =     140
>      eigenvalues (hartree) for   19  bands
>               after    2 non-SCF iterations with    7 CG line minimizations
>   -6.0648E-01 -6.0333E-01 -4.8496E-01 -4.8284E-01 -4.8179E-01 -4.8148E-01
>   -4.8002E-01 -4.6996E-01 -4.6979E-01 -4.6968E-01 -4.6923E-01 -4.6919E-01
>   -2.9350E-01 -2.5587E-01 -2.2875E-01 -2.0921E-01 -1.9771E-01 -1.9680E-01
>   -1.9625E-01
>
>  ,Min el dens=  2.7107E-09 el/bohr^3 at reduced coord.  0.6759  0.6759  
> 0.5000
>  ,Max el dens=  8.1198E-01 el/bohr^3 at reduced coord.  0.9722  0.9815  
> 0.9722
>   ETOT 60  -129.97166138661    -1.142E-02 2.490E-07 2.079E+02 1.537E-02
>  2.707E-02
>   scprqt: <Vxc>= -7.0372689E-02 hartree
>
>   dielmt : 15 largest eigenvalues of the hermitian RPA dielectric matrix
>   1-5  : 1.45543E+02 1.13211E+02 7.23766E+00 5.06928E+00 5.05038E+00
>   6-10 : 5.00339E+00 4.80228E+00 4.77889E+00 4.70749E+00 3.89206E+00
>   11-15: 3.79938E+00 3.70167E+00 3.65178E+00 3.53846E+00 3.47259E+00
>
>   dielmt : 5 smallest eigenvalues of the hermitian RPA dielectric matrix
>   1-5  : 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
>
>  Pulay update with  7 previous iterations:
>   mixing of old trial potential : alpha(m:m-4)=  0.152      0.994     -0.346
>   0.302     -0.593
>
>   ITER STEP NUMBER    61
>   vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 61
>
>   Non-SCF iterations; k pt #    1  k=  0.00000  0.00000  0.00000  band
>  residuals:
>   res:  2.00E-08  1.99E-08  1.51E-09  4.27E-09  1.87E-09  2.08E-09  1.75E-09
>  6.72E-10
>   res:  2.94E-10  1.93E-10  2.41E-10  1.14E-09  1.57E-08  2.54E-08  9.77E-09
>  2.72E-08
>   res:  5.56E-08  1.21E-08  5.14E-08
>   ene: -6.06E-01 -6.03E-01 -4.84E-01 -4.82E-01 -4.81E-01 -4.81E-01 -4.79E-01
>  -4.69E-01
>   ene: -4.69E-01 -4.69E-01 -4.69E-01 -4.69E-01 -2.93E-01 -2.55E-01 -2.28E-01
>  -2.09E-01
>   ene: -1.97E-01 -1.96E-01 -1.96E-01
>   vtowfk : number of one-way 3D ffts skipped in vtowfk until now =     141
>      eigenvalues (hartree) for   19  bands
>               after    2 non-SCF iterations with    7 CG line minimizations
>   -6.0578E-01 -6.0271E-01 -4.8427E-01 -4.8214E-01 -4.8109E-01 -4.8079E-01
>   -4.7933E-01 -4.6947E-01 -4.6929E-01 -4.6919E-01 -4.6874E-01 -4.6870E-01
>   -2.9282E-01 -2.5526E-01 -2.2808E-01 -2.0863E-01 -1.9696E-01 -1.9617E-01
>   -1.9571E-01
>
>  ,Min el dens=  2.0492E-09 el/bohr^3 at reduced coord.  0.6759  0.6759  
> 0.5000
>  ,Max el dens=  8.1202E-01 el/bohr^3 at reduced coord.  0.9722  0.9815  
> 0.9722
>   ETOT 61  -129.98450608350    -1.284E-02 5.556E-08 2.484E+01 7.775E-03
>  2.697E-02
>   scprqt: <Vxc>= -7.0081538E-02 hartree
>
>  Pulay update with  7 previous iterations:
>   mixing of old trial potential : alpha(m:m-4)=  0.332     -0.137E-01  0.781
>  -0.260      0.276
>
>   ITER STEP NUMBER    62
>   vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 62
>
>   Non-SCF iterations; k pt #    1  k=  0.00000  0.00000  0.00000  band
>  residuals:
>   res:  2.23E-08  2.27E-08  1.13E-09  3.96E-09  7.31E-10  5.23E-10  1.50E-09
>  3.51E-10
>   res:  3.40E-10  2.22E-10  2.09E-10  9.64E-10  1.62E-08  3.28E-08  1.15E-08
>  2.17E-08
>   res:  8.80E-08  5.23E-09  6.84E-08
>   ene: -6.05E-01 -6.02E-01 -4.84E-01 -4.82E-01 -4.81E-01 -4.80E-01 -4.79E-01
>  -4.69E-01
>   ene: -4.69E-01 -4.69E-01 -4.68E-01 -4.68E-01 -2.93E-01 -2.55E-01 -2.28E-01
>  -2.08E-01
>   ene: -1.97E-01 -1.96E-01 -1.95E-01
>   vtowfk : number of one-way 3D ffts skipped in vtowfk until now =     142
>      eigenvalues (hartree) for   19  bands
>               after    2 non-SCF iterations with    7 CG line minimizations
>   -6.0550E-01 -6.0248E-01 -4.8394E-01 -4.8181E-01 -4.8077E-01 -4.8046E-01
>   -4.7901E-01 -4.6918E-01 -4.6901E-01 -4.6891E-01 -4.6846E-01 -4.6842E-01
>   -2.9253E-01 -2.5499E-01 -2.2780E-01 -2.0834E-01 -1.9681E-01 -1.9581E-01
>   -1.9548E-01
>
>  ,Min el dens=  1.5210E-09 el/bohr^3 at reduced coord.  0.6944  0.6389  
> 0.5093
>  ,Max el dens=  8.1214E-01 el/bohr^3 at reduced coord.  0.9722  0.9815  
> 0.9722
>   ETOT 62  -129.97870438772     5.802E-03 8.795E-08 1.262E+02 8.033E-03
>  3.200E-02
>   scprqt: <Vxc>= -6.9909022E-02 hartree
>
>  Pulay update with  7 previous iterations:
>   mixing of old trial potential : alpha(m:m-4)=  0.311     -0.298      0.312
>   0.713     -0.275
>
>   ITER STEP NUMBER    63
>
>  .
>  .
>  .
>  .
>  .
>   ITER STEP NUMBER    79
>   vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 79
>
>   Non-SCF iterations; k pt #    1  k=  0.00000  0.00000  0.00000  band
>  residuals:
>   res:  5.68E-09  6.25E-09  2.37E-09  4.33E-09  1.48E-09  1.66E-09  2.04E-09
>  2.67E-09
>   res:  3.41E-10  1.22E-10  1.07E-09  2.91E-09  2.66E-08  6.29E-08  5.38E-09
>  3.15E-08
>   res:  1.43E-08  2.35E-08  6.56E-08
>   ene: -6.04E-01 -6.01E-01 -4.83E-01 -4.81E-01 -4.80E-01 -4.79E-01 -4.78E-01
>  -4.70E-01
>   ene: -4.69E-01 -4.69E-01 -4.69E-01 -4.69E-01 -2.91E-01 -2.54E-01 -2.27E-01
>  -2.08E-01
>   ene: -1.95E-01 -1.95E-01 -1.95E-01
>   vtowfk : number of one-way 3D ffts skipped in vtowfk until now =     159
>      eigenvalues (hartree) for   19  bands
>               after    2 non-SCF iterations with    7 CG line minimizations
>   -6.0424E-01 -6.0115E-01 -4.8279E-01 -4.8062E-01 -4.7979E-01 -4.7940E-01
>   -4.7799E-01 -4.6953E-01 -4.6937E-01 -4.6925E-01 -4.6875E-01 -4.6869E-01
>   -2.9131E-01 -2.5446E-01 -2.2673E-01 -2.0763E-01 -1.9508E-01 -1.9500E-01
>   -1.9476E-01
>
>  ,Min el dens=  2.1370E-10 el/bohr^3 at reduced coord.  0.6759  0.6759  
> 0.5000
>  ,Max el dens=  8.1078E-01 el/bohr^3 at reduced coord.  0.9722  0.9815  
> 0.0278
>   ETOT 79  -129.97837324704    -5.743E-03 6.562E-08 1.495E+02 9.125E-03
>  2.967E-02
>   scprqt: <Vxc>= -6.9072202E-02 hartree
>
>  Pulay update with  7 previous iterations:
>   mixing of old trial potential : alpha(m:m-4)=  0.209      0.187      0.227
>  -0.128      0.311
>
>   ITER STEP NUMBER    80
>   vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 80
>
>   Non-SCF iterations; k pt #    1  k=  0.00000  0.00000  0.00000  band
>  residuals:
>   res:  3.13E-09  2.94E-09  4.21E-10  9.58E-10  5.01E-10  7.71E-10  3.52E-10
>  6.64E-11
>   res:  3.56E-11  2.05E-11  2.30E-11  1.04E-10  2.27E-09  2.60E-09  1.45E-09
>  6.55E-10
>   res:  8.54E-09  1.79E-09  4.70E-09
>   ene: -6.04E-01 -6.01E-01 -4.82E-01 -4.80E-01 -4.79E-01 -4.79E-01 -4.77E-01
>  -4.69E-01
>   ene: -4.69E-01 -4.69E-01 -4.68E-01 -4.68E-01 -2.91E-01 -2.54E-01 -2.26E-01
>  -2.07E-01
>   ene: -1.95E-01 -1.94E-01 -1.94E-01
>   vtowfk : number of one-way 3D ffts skipped in vtowfk until now =     160
>      eigenvalues (hartree) for   19  bands
>               after    2 non-SCF iterations with    7 CG line minimizations
>   -6.0369E-01 -6.0063E-01 -4.8229E-01 -4.8011E-01 -4.7928E-01 -4.7889E-01
>   -4.7748E-01 -4.6906E-01 -4.6891E-01 -4.6879E-01 -4.6828E-01 -4.6822E-01
>   -2.9079E-01 -2.5398E-01 -2.2621E-01 -2.0704E-01 -1.9460E-01 -1.9440E-01
>   -1.9426E-01
>
>  ,Min el dens=  3.4866E-10 el/bohr^3 at reduced coord.  0.6944  0.6389  
> 0.4907
>  ,Max el dens=  8.1146E-01 el/bohr^3 at reduced coord.  0.9722  0.9815  
> 0.0278
>   ETOT 80  -129.96342225826     1.495E-02 8.537E-09 3.783E+02 1.016E-02
>  3.361E-02
>   scprqt: <Vxc>= -6.9249860E-02 hartree
>
>   dielmt : 15 largest eigenvalues of the hermitian RPA dielectric matrix
>   1-5  : 6.85761E+02 1.88306E+02 5.62872E+00 4.95708E+00 4.94249E+00
>   6-10 : 4.87150E+00 4.79046E+00 4.75903E+00 4.67195E+00 4.00055E+00
>   11-15: 3.89628E+00 3.82829E+00 3.69832E+00 3.64867E+00 3.51586E+00
>
>   dielmt : 5 smallest eigenvalues of the hermitian RPA dielectric matrix
>   1-5  : 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00 1.00000E+00
>
>  Pulay update with  7 previous iterations:
>   mixing of old trial potential : alpha(m:m-4)= -0.858E-01  0.886E-01  0.291
>   0.244     -0.190
>
>   Cartesian components of stress tensor (hartree/bohr^3)
>   sigma(1 1)=  1.16779973E-05  sigma(3 2)= -4.72335832E-07
>   sigma(2 2)=  1.75747092E-05  sigma(3 1)=  2.11267764E-06
>   sigma(3 3)=  8.32048485E-06  sigma(2 1)=  6.30185589E-06
>
>
>   scprqt:  WARNING -
>   nstep=   80 was not enough SCF cycles to converge;
>   maximum force difference=  1.016E-02 exceeds toldff=  5.000E-05
>
>   ioarr: writing density data
>   ioarr: file name is cdse4_1xo_TIM1_DEN
>   ioarr: data written to disk file cdse4_1xo_TIM1_DEN
>   Cartesian coordinates (bohr)
>   4.44126347077491E-04  8.25321016037148E-04 -9.31162891678955E-05
>   4.89680466238372E+00  5.27682715768599E-05  6.74487487172623E-05
>   4.54241561308572E+00  6.72879809245979E+00 -3.16072966985360E-05
>   -1.83055761206295E+00  4.54159580398588E+00  1.10113346151424E-04
>   Velocities (bohr/(atomic time unit))
>   6.37313179206608E-06  1.64546136814559E-05 -9.52051748109439E-07
>   -8.92319041527312E-06  1.05500877213485E-06  4.91628199263280E-07
>   -7.06161173536835E-06 -8.02928452320994E-06 -3.14983381621696E-07
>   9.90334136393711E-06 -1.30496855199524E-05  1.31217988037460E-06
>   Cartesian forces (hart/bohr); max,rms= 3.36114E-02 1.45873E-02 (free 
> atoms)
>   7.91728772846055E-03  3.36114375591795E-02 -8.56078464851632E-05
>   2.74022055638419E-03  1.51801641209167E-03 -5.26398035520137E-04
>   -2.17242257364496E-02 -2.59054628255804E-02  4.46539794341774E-06
>   1.10667174516049E-02 -9.22399114569076E-03  6.07540484061882E-04
>
>   At the end of Moldyn step     1, POT.En.= -1.29963422258260E+02 Ha.
>                               KIN+POT.En.= -1.29963353273147E+02 Ha.
>   fconv : at Broyd/MD step   1, gradients have not converged yet.
>   max grad (force/stress) = 3.3611E-02 > tolmxf= 5.0000E-05 ha/bohr (free
>  atoms)
>
>
>   MOLDYN STEP NUMBER    2
>  ------------------------------------------------------
>  
> --------------------------------------------------------------------------------------------------------------------------
>  @@@@@@@@@@@@@@@Out put file @@@@@@@@@@@@@@@@@@@@@@
>  
> --------------------------------------------------------------------------------------------------------------------------
>  --- Pseudopotential description
>  ------------------------------------------------
>  - pspini: atom type   1  psp file is 34se.pspnc
>  - pspatm: opening atomic psp file    34se.pspnc
>   Troullier-Martins psp for element  Se        Thu Oct 27 17:37:31 EDT 1994
>   34.00000   6.00000    940714                znucl, zion, pspdat
>     1    1    1    1      2001   0.00000
>  pspcod,pspxc,lmax,lloc,mmax,r2well
>     0   9.068  20.364    1   1.8424568        l,e99.0,e99.9,nproj,rcpsp
>    0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2,
>  epsatm
>     1   5.300  11.403    0   1.8424568        l,e99.0,e99.9,nproj,rcpsp
>    0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2,
>  epsatm
>     1.85251755370876    0.58085246563034    3.22255112745851
>  rchrg,fchrg,qchrg
>   pspatm: epsatm=   30.96134535
>          --- l  ekb(1:nproj) -->
>              0    3.199204
>   pspatm: atomic psp has been read  and splines computed
>
>  - pspini: atom type   2  psp file is 48cd.pspnc
>  - pspatm: opening atomic psp file    48cd.pspnc
>   Troullier-Martins psp for element  Cd        Thu Oct 27 17:42:55 EDT 1994
>   48.00000  12.00000    940714                znucl, zion, pspdat
>     1    1    2    0      2001   0.00000
>  pspcod,pspxc,lmax,lloc,mmax,r2well
>     0   6.985  11.144    0   2.3780416        l,e99.0,e99.9,nproj,rcpsp
>    0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2,
>  epsatm
>     1   2.452   4.565    1   2.8684763        l,e99.0,e99.9,nproj,rcpsp
>    0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2,
>  epsatm
>     2  15.239  19.567    1   2.3780416        l,e99.0,e99.9,nproj,rcpsp
>    0.00000000   0.00000000   0.00000000   0.00000000     rms, ekb1, ekb2,
>  epsatm
>     1.48692763900022    3.42408503786346    9.82338189540900
>  rchrg,fchrg,qchrg
>   pspatm: epsatm=   84.51721575
>          --- l  ekb(1:nproj) -->
>              1    0.679335
>              2   -6.932034
>   pspatm: atomic psp has been read  and splines computed
>
>    8.31445640E+03                                ecore*ucvol(ha*bohr**3)
>  
> --------------------------------------------------------------------------------
>
>  P newkpt: treating     19 bands with npw=   39559 for ikpt=   1
>
>   setup2: Arith. and geom. avg. npw (full set) are   79117.000   79117.000
>
>  
> ================================================================================
>
>   MOLDYN STEP NUMBER    0
>  ------------------------------------------------------
>
>      iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    
> maxfor
>   ETOT  1  -126.30617762152    -1.263E+02 2.832E-01 5.977E+03 2.653E-01
>  2.653E-01
>   ETOT  2  -129.31538984035    -3.009E+00 2.852E-04 1.342E+04 2.974E-01
>  1.288E-01
>   ETOT  3  -129.68158942753    -3.662E-01 7.708E-03 5.597E+03 1.381E-01
>  2.937E-02
>   ETOT  4  -129.61063710389     7.095E-02 9.364E-04 6.930E+03 8.866E-02
>  5.929E-02
>   ETOT  5  -129.83054834111    -2.199E-01 2.198E-03 3.104E+03 8.102E-02
>  3.198E-02
>   ETOT  6  -129.86665955377    -3.611E-02 4.349E-05 1.906E+03 5.492E-03
>  2.998E-02
>   ETOT  7  -129.78972616078     7.693E-02 1.126E-04 3.121E+03 4.544E-02
>  4.170E-02
>   ETOT  8  -129.80785528253    -1.813E-02 5.684E-07 2.801E+03 5.048E-03
>  4.168E-02
>   ETOT  9  -129.83604501466    -2.819E-02 2.200E-06 2.336E+03 9.277E-03
>  4.065E-02
>   ETOT 10  -129.87535632606    -3.931E-02 6.219E-06 1.781E+03 1.529E-02
>  4.261E-02
>   ETOT 11  -129.88552502580    -1.017E-02 1.353E-05 1.579E+03 4.022E-03
>  4.172E-02
>   ETOT 12  -129.92421632893    -3.869E-02 3.134E-05 9.420E+02 9.193E-03
>  3.510E-02
>   ETOT 13  -129.85772836602     6.649E-02 2.116E-05 2.332E+03 4.784E-02
>  4.129E-02
>   ETOT 14  -129.96080919413    -1.031E-01 1.245E-05 4.896E+02 2.576E-02
>  3.117E-02
>   ETOT 15  -129.95453349521     6.276E-03 1.287E-06 6.311E+02 6.906E-03
>  3.261E-02
>   ETOT 16  -129.97030553169    -1.577E-02 3.585E-06 3.228E+02 7.260E-03
>  3.047E-02
>   ETOT 17  -129.94043801481     2.987E-02 1.411E-05 6.035E+02 2.229E-02
>  3.483E-02
>   ETOT 18  -129.89870807287     4.173E-02 3.274E-05 1.405E+03 1.863E-02
>  3.963E-02
>   ETOT 19  -129.93177623203    -3.307E-02 3.039E-06 7.461E+02 2.213E-02
>  3.464E-02
>   ETOT 20  -129.85537836675     7.640E-02 2.581E-06 2.148E+03 2.802E-02
>  4.411E-02
>   ETOT 21  -129.85525708872     1.213E-04 8.267E-08 2.151E+03 3.981E-04
>  4.372E-02
>   ETOT 22  -129.86497357332    -9.716E-03 5.124E-07 2.005E+03 2.272E-03
>  4.302E-02
>   ETOT 23  -129.86267837924     2.295E-03 3.969E-07 2.032E+03 2.701E-03
>  4.351E-02
>   ETOT 24  -129.85655249356     6.126E-03 1.016E-06 2.138E+03 3.141E-03
>  4.415E-02
>   ETOT 25  -129.91100402112    -5.445E-02 1.280E-05 1.273E+03 1.314E-02
>  3.863E-02
>   ETOT 26  -129.85589195367     5.511E-02 1.535E-05 2.108E+03 1.148E-02
>  4.373E-02
>   ETOT 27  -129.85261919710     3.273E-03 2.874E-07 2.151E+03 1.348E-03
>  4.435E-02
>   ETOT 28  -129.85143464289     1.185E-03 4.179E-05 2.197E+03 4.677E-02
>  3.956E-02
>   ETOT 29  -129.93819615718    -8.676E-02 1.876E-05 6.182E+02 1.158E-02
>  3.716E-02
>   ETOT 30  -129.95614262263    -1.795E-02 2.616E-05 3.163E+02 9.486E-03
>  2.767E-02
>   ETOT 31  -129.97506780457    -1.893E-02 5.042E-06 2.014E+02 2.241E-02
>  3.112E-02
>   ETOT 32  -129.97086647619     4.201E-03 1.508E-06 2.816E+02 8.836E-03
>  2.994E-02
>   ETOT 33  -129.95128262009     1.958E-02 8.825E-07 5.964E+02 1.030E-02
>  3.527E-02
>   ETOT 34  -129.96142794427    -1.015E-02 2.588E-08 4.323E+02 2.950E-03
>  3.340E-02
>   ETOT 35  -129.94161428279     1.981E-02 4.268E-07 6.413E+02 1.878E-02
>  3.650E-02
>   ETOT 36  -129.93692222588     4.692E-03 3.153E-07 6.527E+02 8.102E-03
>  3.457E-02
>   ETOT 37  -129.92282320432     1.410E-02 4.864E-07 8.872E+02 3.322E-03
>  3.619E-02
>   ETOT 38  -129.93649521029    -1.367E-02 3.757E-06 6.121E+02 1.785E-02
>  3.567E-02
>   ETOT 39  -129.93966593375    -3.171E-03 2.807E-06 6.864E+02 2.014E-02
>  3.675E-02
>   ETOT 40  -129.94414724950    -4.481E-03 1.719E-06 5.090E+02 1.364E-02
>  3.175E-02
>   ETOT 41  -129.96653224076    -2.238E-02 8.605E-07 2.420E+02 1.473E-02
>  2.707E-02
>   ETOT 42  -129.93792098917     2.861E-02 1.261E-06 5.980E+02 1.662E-02
>  3.332E-02
>   ETOT 43  -129.95340192892    -1.548E-02 3.106E-06 4.165E+02 1.419E-02
>  2.893E-02
>   ETOT 44  -129.93435950811     1.904E-02 3.892E-06 8.531E+02 3.545E-02
>  3.817E-02
>   ETOT 45  -129.95299609001    -1.864E-02 1.618E-06 4.171E+02 3.630E-02
>  2.978E-02
>   ETOT 46  -129.94527965415     7.716E-03 1.164E-07 4.704E+02 8.729E-03
>  3.223E-02
>   ETOT 47  -129.93983452926     5.445E-03 2.616E-07 5.984E+02 7.372E-03
>  3.317E-02
>   ETOT 48  -129.95729497170    -1.746E-02 4.728E-07 4.897E+02 3.633E-02
>  3.536E-02
>   ETOT 49  -129.96838755131    -1.109E-02 1.911E-07 3.037E+02 4.607E-03
>  3.433E-02
>   ETOT 50  -129.93447146078     3.392E-02 1.629E-05 8.141E+02 2.424E-02
>  3.299E-02
>   ETOT 51  -129.92911155008     5.360E-03 4.113E-06 9.151E+02 3.308E-02
>  3.927E-02
>   ETOT 52  -129.94052846196    -1.142E-02 6.620E-07 7.191E+02 3.680E-03
>  3.797E-02
>   ETOT 53  -129.94168500282    -1.157E-03 2.911E-07 7.155E+02 3.910E-03
>  3.749E-02
>   ETOT 54  -129.96546196547    -2.378E-02 1.230E-06 2.812E+02 1.539E-02
>  3.432E-02
>   ETOT 55  -129.95160089450     1.386E-02 4.444E-07 5.708E+02 1.686E-02
>  3.472E-02
>   ETOT 56  -129.98193717064    -3.034E-02 6.809E-07 4.945E+01 2.234E-02
>  2.511E-02
>   ETOT 57  -129.98371392544    -1.777E-03 9.698E-07 4.605E+01 7.321E-03
>  2.817E-02
>   ETOT 58  -129.98159469559     2.119E-03 1.179E-07 9.520E+01 3.935E-03
>  2.620E-02
>   ETOT 59  -129.98155552818     3.917E-05 2.349E-08 9.469E+01 1.266E-03
>  2.608E-02
>   ETOT 60  -129.98303003125    -1.475E-03 3.411E-07 3.995E+01 5.386E-03
>  2.538E-02
>   ETOT 61  -129.95282722169     3.020E-02 1.377E-06 4.589E+02 1.377E-02
>  2.987E-02
>   ETOT 62  -129.98148232018    -2.866E-02 8.573E-07 9.572E+01 2.231E-02
>  2.744E-02
>   ETOT 63  -129.90408301137     7.740E-02 5.319E-06 1.238E+03 2.587E-02
>  4.051E-02
>   ETOT 64  -129.97230323249    -6.822E-02 2.214E-06 2.456E+02 2.753E-02
>  2.949E-02
>   ETOT 65  -129.97602305251    -3.720E-03 8.605E-07 1.626E+02 1.808E-02
>  2.604E-02
>   ETOT 66  -129.95726238167     1.876E-02 2.842E-07 3.410E+02 1.275E-02
>  2.885E-02
>   ETOT 67  -129.97240692052    -1.514E-02 9.658E-08 2.445E+02 2.860E-02
>  2.967E-02
>   ETOT 68  -129.97868203751    -6.275E-03 8.616E-08 1.037E+02 1.115E-02
>  3.231E-02
>   ETOT 69  -129.94795059522     3.073E-02 1.258E-07 4.506E+02 2.004E-02
>  3.074E-02
>   ETOT 70  -129.91047926623     3.747E-02 6.671E-07 1.213E+03 2.425E-02
>  3.792E-02
>   ETOT 71  -129.95303026644    -4.255E-02 7.276E-08 5.665E+02 1.260E-02
>  3.071E-02
>   ETOT 72  -129.97354282450    -2.051E-02 1.388E-08 2.331E+02 9.594E-03
>  3.111E-02
>   ETOT 73  -129.96458550207     8.957E-03 2.463E-07 3.092E+02 1.819E-02
>  2.904E-02
>   ETOT 74  -129.95509927100     9.486E-03 1.075E-07 5.351E+02 1.313E-02
>  3.031E-02
>   ETOT 75  -129.95467660606     4.227E-04 3.158E-07 3.659E+02 2.714E-02
>  3.106E-02
>   ETOT 76  -129.93971014883     1.497E-02 3.297E-07 5.470E+02 6.168E-03
>  3.308E-02
>   ETOT 77  -129.93940048853     3.097E-04 9.255E-08 5.496E+02 6.968E-04
>  3.378E-02
>   ETOT 78  -129.93935125222     4.924E-05 3.906E-07 5.433E+02 9.814E-04
>  3.280E-02
>   ETOT 79  -129.94105815390    -1.707E-03 5.277E-07 5.219E+02 1.139E-03
>  3.341E-02
>   ETOT 80  -129.94040220462     6.559E-04 4.150E-07 5.481E+02 6.973E-03
>  3.382E-02
>
>   Cartesian components of stress tensor (hartree/bohr^3)
>   sigma(1 1)=  2.46871282E-05  sigma(3 2)=  9.55271254E-06
>   sigma(2 2)=  3.30040370E-05  sigma(3 1)=  7.84551699E-06
>   sigma(3 3)= -1.51029896E-06  sigma(2 1)=  9.25317598E-06
>
>
>   scprqt:  WARNING -
>   nstep=   80 was not enough SCF cycles to converge;
>   maximum force difference=  6.973E-03 exceeds toldff=  5.000E-05
>  
> --------------------------------------------------------------------------------------------------------------------------
>  Thanks in advance..
>
>  -:Pratik Dhuvad
>  Research Student
>  The M S University of Baroda
>  India
>



-- 
Pierre-Matthieu Anglade