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- From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] problem in convergance
- Date: Fri, 25 Apr 2008 09:15:01 +0200
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Hi,
Apparently you have only a self consistency problem. Using iprcel 45
or 145 will likely solve this.
regards
PMA
On Fri, Apr 25, 2008 at 8:51 AM, pratik dhuvad <pratik_8mar@yahoo.com> wrote:
>
> here i am sending part of log file and out put file. I made this run for
> nstep=200 and ntime =2 only.. it was very much time taking and scf was not
> converging so i had to terminate this run..
>
>
>
> MOLDYN STEP NUMBER 0
> ------------------------------------------------------
>
> iter Etot(hartree) deltaE(h) residm vres2 diffor
> maxfor
>
> getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 192 192 192
> ecut(hartree)= 33.074 => boxcut(ratio)= 2.11896
>
> ewald : nr and ng are 3 and 15
> setvtr : computed rhohxc
>
> 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: 2.61E-01 2.79E-01 4.38E-01 2.24E-01 2.97E-01 2.78E-01 2.93E-01
> 1.69E-01
> res: 2.96E-01 1.78E-01 1.44E-01 1.45E-01 1.44E-01 1.33E-01 1.48E-01
> 9.18E-02
> res: 9.73E-02 9.23E-02 1.01E-01 1.37E-01 9.91E-02 1.03E-01 1.25E-01
> 1.08E-01
> res: 1.21E-01 8.31E-02 1.04E-01 1.08E-01 8.77E-02 9.56E-02 1.08E-01
> 8.41E-02
> res: 9.99E-02 8.78E-02 8.02E-02 8.83E-02 8.96E-02 8.12E-02 8.91E-02
> 8.44E-02
> res: 7.64E-02 7.64E-02 7.46E-02 8.23E-02
> ene: -5.74E-01 -5.68E-01 -5.54E-01 -5.41E-01 -5.04E-01 -4.22E-01 -2.77E-01
> -2.59E-01
> ene: -2.50E-01 -2.36E-01 -1.67E-01 -1.57E-01 -1.45E-01 -1.41E-01 -1.39E-01
> -1.30E-01
> ene: -1.24E-01 -1.14E-01 -9.69E-02 -9.34E-02 -8.73E-02 -8.01E-02 -7.33E-02
> -5.89E-02
> ene: -3.28E-02 2.77E-02 4.21E-02 5.30E-02 6.32E-02 6.65E-02 7.01E-02
> 7.17E-02
> ene: 7.58E-02 7.65E-02 8.09E-02 8.60E-02 8.82E-02 9.05E-02 9.11E-02
> 9.28E-02
> ene: 9.81E-02 1.00E-01 1.07E-01 1.10E-01
> res: 1.52E-02 1.54E-02 1.82E-02 1.87E-02 2.10E-02 3.04E-02 1.50E-02
> 1.78E-02
> res: 2.25E-02 1.14E-02 3.72E-02 2.26E-02 2.91E-02 2.67E-02 2.47E-02
> 2.94E-02
> res: 3.19E-02 2.87E-02 3.09E-02 3.15E-02 4.16E-02 2.33E-02 2.77E-02
> 2.63E-02
> res: 4..08E-02 4.03E-02 3.63E-02 4.10E-02 2.68E-02 9..89E-02
> 1.00E-01 2.08E-02
> res: 7.28E-02 5.08E-02 5.04E-02 7.72E-02 1.16E-01 1.00E-01 4.31E-02
> 5.32E-02
> res: 6.09E-02 2.12E-02 3.43E-02 5.95E-02
> ene: -7.88E-01 -7.77E-01 -7.15E-01 -7.11E-01 -7.09E-01 -7.08E-01 -7.04E-01
> -6.99E-01
> ene: -6.00E-01 -4.30E-01 -4.16E-01 -4.07E-01 -3.94E-01 -3.90E-01 -3.78E-01
> -3.63E-01
> ene: -3..59E-01 -3.56E-01 -3.52E-01 -3.48E-01 -3.36E-01 -3.34E-01 -3.29E-01
> -3.17E-01
> ene: -3.13E-01 -3.10E-01 -3.06E-01 -2.13E-01 -1.96E-01 -1.90E-01 -1.74E-01
> -1.42E-01
> ene: -4.69E-03 -5.94E-05 6.51E-03 2.00E-02 2.71E-02 3.18E-02 3.72E-02
> 3.80E-02
> ene: 4.73E-02 4.95E-02 5.20E-02 6.32E-02
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2
> eigenvalues (hartree) for 44 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -7.8841E-01 -7.7712E-01 -7.1464E-01 -7.1090E-01 -7.0881E-01 -7.0758E-01
> -7.0379E-01 -6.9930E-01 -6.0012E-01 -4.3031E-01 -4.1618E-01 -4.0712E-01
> -3.9423E-01 -3.9004E-01 -3.7774E-01 -3.6299E-01 -3.5914E-01 -3.5552E-01
> -3.5188E-01 -3.4770E-01 -3.3637E-01 -3.3424E-01 -3.2877E-01 -3.1722E-01
> -3.1327E-01 -3.1011E-01 -3.0554E-01 -2.1255E-01 -1.9585E-01 -1.9002E-01
> -1.7445E-01 -1.4161E-01 -4.6905E-03 -5.9408E-05 6.5092E-03 2.0008E-02
> 2.7091E-02 3.1759E-02 3.7235E-02 3.7973E-02 4.7298E-02 4.9507E-02
> 5.2048E-02 6.3249E-02
>
> ,Min el dens= 6.8637E-05 el/bohr^3 at reduced coord. 0.7396 0.4896
> 0.3177
> ,Max el dens= 4.1732E-01 el/bohr^3 at reduced coord. 0.2240 0.0781
> 0.2135
> ETOT 1 -174.25371652871 -1.743E+02 1.164E-01 1.157E+06 4.845E-01
> 4.845E-01
> scprqt: <Vxc>= -1.0398517E-01 hartree
>
> Simple mixing update:
> residual square of the potential : 55437.6945854175
>
> ITER STEP NUMBER 2
> vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 1.49E-01 1.98E-01 1.03E+00 1.29E+00 1.22E+00 1.08E+00 1.23E+00
> 8.39E-01
> res: 4.48E-01 9.66E-01 1.03E+00 9.68E-01 1.23E+00 1.12E+00 6.33E-01
> 8.93E-01
> res: 9.10E-01 1.32E+00 1.09E+00 1.29E+00 1.01E+00 7.72E-01 1.09E+00
> 9.54E-01
> res: 3.18E-01 7..99E-01 1.07E+00 6.52E-01 5.73E-01 6.49E-01
> 9..37E-01 9.05E-01
> res: 2.44E-01 4.21E-01 3.04E-01 2.92E-01 3.43E-01 3.37E-01 2.75E-01
> 2.91E-01
> res: 3.17E-01 3.60E-01 2.83E-01 1.80E-01
> ene: -2.56E+00 -2.49E+00 -2.44E+00 -2.42E+00 -2.35E+00 -2.33E+00 -2.30E+00
> -2.27E+00
> ene: -2.24E+00 -2.24E+00 -2.17E+00 -2.13E+00 -2.09E+00 -2.07E+00 -2.03E+00
> -1.97E+00
> ene: -1.91E+00 -1.68E+00 -1.60E+00 -1.29E+00 -1.19E+00 -1.10E+00 -9.33E-01
> -7.84E-01
> ene: -7.43E-01 -7.20E-01 -7.01E-01 -6.51E-01 -6.34E-01 -6.13E-01 -5.77E-01
> -5.50E-01
> ene: -5.15E-01 -4.88E-01 -4.40E-01 -4.05E-01 -3.92E-01 -3.40E-01 -2.83E-01
> -2.33E-01
> ene: -1.61E-01 -1.34E-01 -1.11E-01 -7.69E-02
> res: 3.32E-03 9.42E-03 5.93E-03 9.95E-03 1.26E-02 9.92E-03 1.63E-02
> 9.81E-03
> res: 1.01E-02 9.03E-03 1.66E-02 1.44E-02 1.72E-02 1.65E-02 3.32E-02
> 3.03E-02
> res: 4.10E-02 8.19E-02 6.71E-02 4.42E-02 1.01E-01 3.01E-02 8.36E-02
> 3.41E-01
> res: 2.02E-02 7.09E-02 2.05E-02 2.85E-02 2.89E-02 1.59E-02 1.22E-02
> 2.64E-02
> res: 2.48E-02 2.14E-02 4..40E-02 2.78E-02 2.81E-02 3.08E-02 4.79E-02
> 3.92E-02
> res: 7.89E-02 9.86E-02 9.24E-02 9.53E-02
> ene: -2.64E+00 -2.62E+00 -2.59E+00 -2.58E+00 -2.55E+00 -2.50E+00 -2.49E+00
> -2.47E+00
> ene: -2.46E+00 -2.45E+00 -2.45E+00 -2.44E+00 -2.44E+00 -2.38E+00 -2.37E+00
> -2.36E+00
> ene: -2.35E+00 -2.31E+00 -2.26E+00 -2.17E+00 -1.56E+00 -1.45E+00 -1.32E+00
> -1.31E+00
> ene: -9.07E-01 -8.97E-01 -8.70E-01 -8.46E-01 -8.38E-01 -8.23E-01 -8.17E-01
> -7.98E-01
> ene: -7.76E-01 -7.67E-01 -7.50E-01 -7.22E-01 -6.83E-01 -6.70E-01 -6.49E-01
> -6.30E-01
> ene: -5.96E-01 -5.56E-01 -5.27E-01 -4.54E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4
> eigenvalues (hartree) for 44 bands
> after 3 non-SCF iterations with 4 CG line minimizations
> -2.6407E+00 -2.6155E+00 -2.5860E+00 -2.5834E+00 -2.5477E+00 -2.5009E+00
> -2.4883E+00 -2.4686E+00 -2.4627E+00 -2.4517E+00 -2.4456E+00 -2.4417E+00
> -2.4366E+00 -2.3752E+00 -2.3698E+00 -2.3625E+00 -2.3516E+00 -2.3139E+00
> -2.2591E+00 -2.1706E+00 -1.5583E+00 -1.4525E+00 -1.3193E+00 -1.3096E+00
> -9.0682E-01 -8.9670E-01 -8.7048E-01 -8.4643E-01 -8.3768E-01 -8.2280E-01
> -8.1740E-01 -7.9825E-01 -7.7629E-01 -7.6681E-01 -7.4989E-01 -7.2179E-01
> -6.8275E-01 -6.6982E-01 -6.4856E-01 -6.2992E-01 -5.9643E-01 -5.5602E-01
> -5.2709E-01 -4.5440E-01
>
> ,Min el dens= 5.9210E-07 el/bohr^3 at reduced coord. 0.8698 0.5104
> 0.2813
> ,Max el dens= 1.4527E+00 el/bohr^3 at reduced coord. 0.0573 0.0885
> 0.0781
> ETOT 2 -177.71436386575 -3.461E+00 3.414E-01 5.808E+05 1.315E+00
> 8.366E-01
> scprqt: <Vxc>= -3.7754891E-02 hartree
>
> Pulay update with 1 previous iterations:
> mixing of old trial potential : alpha(m:m-4)= 0.401 0.599
>
> ITER STEP NUMBER 3
> .
> .
> .
> .
> .ITER STEP NUMBER 24
> vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 24
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 1.94E-06 1.85E-06 1.89E-06 1.46E-06 2.39E-06 1.43E-06 7.23E-07
> 1.40E-06
> res: 1.85E-06 1.14E-06 1.26E-06 6.52E-07 6.64E-07 5.35E-07 1.31E-06
> 3.90E-07
> res: 8.26E-07 1.10E-06 1.11E-06 2.73E-07 3.74E-07 1.43E-06 1.37E-06
> 1.36E-06
> res: 1.63E-06 1.45E-06 1.51E-06 1.02E-06 6.98E-07 2.77E-06 1.39E-06
> 1.54E-06
> res: 1.90E-06 5.48E-06 3.22E-06 3.53E-06 4.40E-06 2.38E-06 3.23E-06
> 3.38E-06
> res: 2.38E-06 2.19E-06 4.98E-06 2..37E-06
> ene: -6.34E-01 -6.29E-01 -6.28E-01 -6.28E-01 -6.26E-01 -6.25E-01 -5.07E-01
> -5.07E-01
> ene: -5.06E-01 -5.05E-01 -5.04E-01 -5.04E-01 -5.01E-01 -5.01E-01 -5.00E-01
> -4.99E-01
> ene: -4.99E-01 -4.98E-01 -4.98E-01 -4.97E-01 -4.97E-01 -4.90E-01 -4.90E-01
> -4.90E-01
> ene: -4.88E-01 -4.87E-01 -3.33E-01 -3.32E-01 -3.31E-01 -3.09E-01 -2.68E-01
> -2.68E-01
> ene: -2.68E-01 -2.60E-01 -2.60E-01 -2.59E-01 -2.28E-01 -2..27E-01 -2.26E-01
> -2.26E-01
> ene: -2.26E-01 -2.24E-01 -2.24E-01 -2.24E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 48
> eigenvalues (hartree) for 44 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -6.3412E-01 -6.2912E-01 -6.2825E-01 -6.2809E-01 -6.2602E-01 -6.2511E-01
> -5.0726E-01 -5.0706E-01 -5.0645E-01 -5.0476E-01 -5.0434E-01 -5.0389E-01
> -5.0100E-01 -5.0071E-01 -5.0012E-01 -4.9909E-01 -4.9870E-01 -4.9772E-01
> -4.9764E-01 -4.9724E-01 -4.9696E-01 -4.9041E-01 -4.9029E-01 -4.9001E-01
> -4.8751E-01 -4.8724E-01 -3.3284E-01 -3.3237E-01 -3.3145E-01 -3.0857E-01
> -2.6842E-01 -2.6803E-01 -2.6750E-01 -2.6041E-01 -2.6006E-01 -2.5923E-01
> -2.2811E-01 -2.2707E-01 -2.2617E-01 -2.2587E-01 -2.2564E-01 -2.2449E-01
> -2.2406E-01 -2.2368E-01
>
> ,Min el dens= 6.6851E-12 el/bohr^3 at reduced coord. 0.5156 0.4896
> 0.5156
> ,Max el dens= 8.4217E-01 el/bohr^3 at reduced coord. 0.0885 0.0625
> 0.0625
> ETOT 24 -241.67639813808 3.803E-02 5.485E-06 2.890E+03 5.634E-02
> 5.813E-02
> scprqt: <Vxc>= -2.3788141E-02 hartree
>
> Pulay update with 7 previous iterations:
> mixing of old trial potential : alpha(m:m-4)= 0.365 0.418
> -0.467E-01 0.385 -0.271
>
> .
> .
> ..
> .
> .
> .
> .
> ITER STEP NUMBER 50
> vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 50
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 1.04E-05 7.73E-06 4.81E-06 3.84E-06 7.68E-06 6.20E-06 8.74E-07
> 1.18E-06
> res: 9.48E-07 1.01E-06 1.01E-06 1.25E-06 1.06E-06 9.09E-07 1.17E-06
> 1.21E-06
> res: 9.60E-07 8.17E-07 7.80E-07 5.02E-07 1.14E-06 1.22E-06 1.73E-06
> 2.00E-06
> res: 1.96E-06 3.14E-06 3.12E-06 5.53E-06 6..86E-06 1.23E-05 5.24E-06
> 7.55E-06
> res: 6.58E-06 1.15E-05 2.40E-05 1.37E-05 1.12E-05 5.21E-06 2.06E-05
> 7.31E-06
> res: 1.37E-05 1.20E-05 1.48E-05 1.11E-05
> ene: -6.26E-01 -6.22E-01 -6.21E-01 -6.19E-01 -6.18E-01 -6.16E-01 -4.99E-01
> -4.99E-01
> ene: -4.98E-01 -4.96E-01 -4.96E-01 -4.96E-01 -4.93E-01 -4.92E-01 -4.92E-01
> -4.91E-01
> ene: -4.91E-01 -4.90E-01 -4.89E-01 -4.89E-01 -4.89E-01 -4.82E-01 -4..82E-01
> -4.82E-01
> ene: -4.80E-01 -4.79E-01 -3.25E-01 -3.24E-01 -3.24E-01 -3.01E-01 -2.61E-01
> -2.60E-01
> ene: -2.59E-01 -2.53E-01 -2.52E-01 -2.51E-01 -2.22E-01 -2.20E-01 -2.19E-01
> -2.18E-01
> ene: -2.18E-01 -2.17E-01 -2.14E-01 -2.14E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 100
> eigenvalues (hartree) for 44 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -6.2644E-01 -6.2219E-01 -6.2119E-01 -6.1861E-01 -6.1819E-01 -6.1613E-01
> -4.9917E-01 -4.9862E-01 -4..9846E-01 -4.9645E-01 -4.9619E-01 -4.9603E-01
> -4.9273E-01 -4.9234E-01 -4.9206E-01 -4.9089E-01 -4.9067E-01 -4.8956E-01
> -4.8945E-01 -4..8923E-01 -4.8896E-01 -4.8233E-01 -4.8225E-01 -4.8176E-01
> -4.7956E-01 -4.7905E-01 -3.2454E-01 -3.2435E-01 -3.2376E-01 -3.0054E-01
> -2..6103E-01 -2.5969E-01 -2.5943E-01 -2.5328E-01 -2.5207E-01 -2.5072E-01
> -2.2154E-01 -2.1993E-01 -2.1911E-01 -2.1824E-01 -2.1799E-01 -2.1691E-01
> -2.1440E-01 -2.1351E-01
>
> ,Min el dens= 7.3955E-12 el/bohr^3 at reduced coord. 0.8177 0.8177
> 0.4948
> ,Max el dens= 8.4112E-01 el/bohr^3 at reduced coord. 0.2240 0.0625
> 0.2500
> ETOT 50 -241.56941378958 -9.704E-02 2.396E-05 4.844E+03 9.788E-02
> 6.949E-02
> scprqt: <Vxc>= -2.3846665E-02 hartree
>
> Pulay update with 7 previous iterations:
> mixing of old trial potential : alpha(m:m-4)= 0.155 0.102 0.124
> 0.292 0.758E-01
> .
> .
> .
> .
> ITER STEP NUMBER 108
> vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0108
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 1.27E-05 1.60E-05 2.71E-05 2.42E-05 9.68E-06 1.96E-05 5.39E-06
> 3.24E-06
> res: 3.79E-06 3.93E-06 2.86E-06 3.63E-06 2.58E-06 2.78E-06 2.52E-06
> 2.77E-06
> res: 2.56E-06 3.16E-06 2.90E-06 1.40E-06 1.47E-06 8.51E-06 4.03E-06
> 4.50E-06
> res: 6.72E-06 7.58E-06 1.35E-05 1.77E-05 2.26E-05 3.54E-05 2.25E-05
> 2.82E-05
> res: 3.08E-05 3.45E-05 4.16E-05 3.26E-05 3.32E-05 1.97E-05 1.07E-05
> 1.30E-05
> res: 3.82E-05 1.14E-05 1.08E-05 1.10E-05
> ene: -6.23E-01 -6.19E-01 -6.19E-01 -6.16E-01 -6.12E-01 -6.10E-01 -4.94E-01
> -4.94E-01
> ene: -4.93E-01 -4.92E-01 -4.91E-01 -4.91E-01 -4.88E-01 -4.88E-01 -4.87E-01
> -4.86E-01
> ene: -4.86E-01 -4.85E-01 -4.84E-01 -4.84E-01 -4.84E-01 -4.78E-01 -4.77E-01
> -4.77E-01
> ene: -4.75E-01 -4.74E-01 -3.21E-01 -3.20E-01 -3.19E-01 -2.96E-01 -2.58E-01
> -2.56E-01
> ene: -2.55E-01 -2.49E-01 -2.49E-01 -2.47E-01 -2.18E-01 -2.17E-01 -2.16E-01
> -2.14E-01
> ene: -2.14E-01 -2.14E-01 -2.10E-01 -2.09E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 216
> eigenvalues (hartree) for 44 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -6.2346E-01 -6.1929E-01 -6.1917E-01 -6.1641E-01 -6.1198E-01 -6.0973E-01
> -4.9442E-01 -4.9432E-01 -4.9336E-01 -4.9194E-01 -4.9115E-01 -4.9062E-01
> -4.8821E-01 -4.8800E-01 -4.8695E-01 -4.8597E-01 -4.8550E-01 -4.8455E-01
> -4.8441E-01 -4.8389E-01 -4.8356E-01 -4.7753E-01 -4.7715E-01 -4.7705E-01
> -4.7471E-01 -4.7413E-01 -3.2145E-01 -3.2016E-01 -3.1887E-01 -2.9591E-01
> -2.5767E-01 -2.5631E-01 -2.5537E-01 -2.4928E-01 -2.4854E-01 -2.4730E-01
> -2.1805E-01 -2.1689E-01 -2.1605E-01 -2.1427E-01 -2.1412E-01 -2.1362E-01
> -2.1031E-01 -2.0882E-01
>
> ,Min el dens= 7.0014E-12 el/bohr^3 at reduced coord. 0.6719 0.6406
> 0.6719
> ,Max el dens= 8.4133E-01 el/bohr^3 at reduced coord. 0.0885 0.0625
> 0.0625
> ETOT108 -241.52949703010 -1.397E-01 4.161E-05 4.802E+03 1.268E-01
> 6.075E-02
> scprqt: <Vxc>= -2.3863105E-02 hartree
>
> Pulay update with 7 previous iterations:
> mixing of old trial potential : alpha(m:m-4)= 0.123 0.114 0.128
> 0.418 0.178
>
> ITER STEP NUMBER 109
> vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0109
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 5.69E-06 1.95E-06 1.56E-06 2.07E-06 2.79E-06 5.43E-06 1.07E-06
> 8.36E-07
> res: 8.85E-07 9.11E-07 7.36E-07 1.00E-06 4.41E-07 5.66E-07 5.08E-07
> 5.35E-07
> res: 4.43E-07 3.78E-07 5.61E-07 2.89E-07 3.09E-07 1.57E-06 1.20E-06
> 1.36E-06
> res: 1.96E-06 2.10E-06 5.08E-06 4.93E-06 6.01E-06 8.40E-06 1.61E-06
> 7.58E-06
> res: 1.03E-05 5.40E-06 1.15E-05 1.18E-05 2.97E-06 2.17E-06 5.97E-06
> 6.18E-06
> res: 3.40E-06 5.56E-06 1.04E-05 1.57E-05
> ene: -6.22E-01 -6.17E-01 -6.16E-01 -6.15E-01 -6.14E-01 -6.13E-01 -4.95E-01
> -4.95E-01
> ene: -4.94E-01 -4.92E-01 -4.92E-01 -4.92E-01 -4.89E-01 -4.88E-01 -4.88E-01
> -4.87E-01
> ene: -4.87E-01 -4.86E-01 -4.85E-01 -4.85E-01 -4.85E-01 -4.78E-01 -4.78E-01
> -4.78E-01
> ene: -4.75E-01 -4.75E-01 -3.21E-01 -3.20E-01 -3.19E-01 -2.96E-01 -2.56E-01
> -2.56E-01
> ene: -2.56E-01 -2.49E-01 -2.48E-01 -2.47E-01 -2.16E-01 -2.15E-01 -2.15E-01
> -2.14E-01
> ene: -2.14E-01 -2.13E-01 -2.12E-01 -2.12E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 218
> eigenvalues (hartree) for 44 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -6.2198E-01 -6.1710E-01 -6.1641E-01 -6.1547E-01 -6.1389E-01 -6.1299E-01
> -4.9496E-01 -4.9479E-01 -4.9443E-01 -4.9242E-01 -4.9223E-01 -4.9189E-01
> -4.8851E-01 -4.8838E-01 -4.8812E-01 -4.8684E-01 -4.8663E-01 -4.8554E-01
> -4.8549E-01 -4.8517E-01 -4.8498E-01 -4.7820E-01 -4.7813E-01 -4.7792E-01
> -4.7537E-01 -4.7519E-01 -3.2073E-01 -3.2030E-01 -3.1940E-01 -2.9640E-01
> -2.5629E-01 -2.5594E-01 -2.5559E-01 -2.4861E-01 -2.4779E-01 -2.4712E-01
> -2.1557E-01 -2.1540E-01 -2.1460E-01 -2.1380E-01 -2.1363E-01 -2.1268E-01
> -2.1217E-01 -2.1155E-01
>
> ,Min el dens= 5.8118E-12 el/bohr^3 at reduced coord. 0.6406 0.6406
> 0.6406
> ,Max el dens= 8.4118E-01 el/bohr^3 at reduced coord. 0.2500 0.0833
> 0.2552
> ETOT109 -241.68944017252 -1.599E-01 1.570E-05 3.092E+03 5.637E-02
> 6.018E-02
> scprqt: <Vxc>= -2.4054986E-02 hartree
>
> Pulay update with 7 previous iterations:
> mixing of old trial potential : alpha(m:m-4)= 0.123 0.708E-01
> 0.669E-01 0.114 0.343
>
> .
> .
> .
> .
> .
>
> ITER STEP NUMBER 150
> vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0150
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 1.52E-05 1.80E-06 2.38E-05 1.02E-05 1.09E-05 1.62E-05 6.12E-07
> 6.33E-07
> res: 7.31E-07 6.74E-07 7.88E-07 6.47E-07 4.14E-07 4.25E-07 4.24E-07
> 3.48E-07
> res: 2.73E-07 3.17E-07 1.42E-07 1.88E-07 1.56E-07 1.25E-06 2.00E-06
> 9.83E-07
> res: 2.39E-06 1.77E-06 6.37E-06 5.15E-06 5.71E-06 8.45E-06 7.97E-06
> 7.23E-06
> res: 8.57E-06 1.39E-05 1.51E-05 1.12E-05 1.15E-05 7.45E-06 1.69E-05
> 1.10E-05
> res: 1.27E-05 2.07E-05 1..39E-05 7.52E-06
> ene: -6.24E-01 -6.20E-01 -6.16E-01 -6.14E-01 -6.12E-01 -6.11E-01 -4.95E-01
> -4.95E-01
> ene: -4.94E-01 -4.92E-01 -4.92E-01 -4.92E-01 -4.88E-01 -4.88E-01 -4.88E-01
> -4.87E-01
> ene: -4.86E-01 -4.85E-01 -4.85E-01 -4.85E-01 -4.85E-01 -4.78E-01 -4.78E-01
> -4.78E-01
> ene: -4.75E-01 -4.75E-01 -3.21E-01 -3.20E-01 -3.19E-01 -2.96E-01 -2.57E-01
> -2.56E-01
> ene: -2.54E-01 -2.49E-01 -2.47E-01 -2.46E-01 -2.19E-01 -2.16E-01 -2.15E-01
> -2.14E-01
> ene: -2.13E-01 -2.11E-01 -2.10E-01 -2.09E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 300
> eigenvalues (hartree) for 44 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -6.2360E-01 -6.1964E-01 -6.1612E-01 -6.1420E-01 -6.1232E-01 -6.1066E-01
> -4.9470E-01 -4.9452E-01 -4.9435E-01 -4.9215E-01 -4.9195E-01 -4.9188E-01
> -4.8827E-01 -4.8818E-01 -4.8809E-01 -4.8659E-01 -4.8640E-01 -4.8548E-01
> -4.8534E-01 -4.8488E-01 -4.8469E-01 -4.7822E-01 -4.7793E-01 -4.7757E-01
> -4.7524E-01 -4.7478E-01 -3.2122E-01 -3.1979E-01 -3.1883E-01 -2.9624E-01
> -2.5738E-01 -2.5576E-01 -2.5442E-01 -2.4945E-01 -2.4738E-01 -2.4633E-01
> -2.1898E-01 -2.1619E-01 -2.1466E-01 -2.1436E-01 -2.1257E-01 -2.1098E-01
> -2.1028E-01 -2.0856E-01
>
> ,Min el dens= 3.1029E-12 el/bohr^3 at reduced coord. 0.6667 0.6667
> 0.6667
> ,Max el dens= 8.4123E-01 el/bohr^3 at reduced coord. 0.0885 0.0625
> 0.0625
> ETOT150 -241.58601232947 1.173E-01 2.379E-05 6.469E+03 8.527E-02
> 8.041E-02
> scprqt: <Vxc>= -2.3985959E-02 hartree
>
> Pulay update with 7 previous iterations:
> mixing of old trial potential : alpha(m:m-4)= 0.929E-01 0.102 0..103
> 0.324 0.922E-01
>
> ITER STEP NUMBER 151
> vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0151
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 9.73E-06 3.67E-06 8.57E-06 9.45E-07 3.73E-06 4.25E-06 6.21E-07
> 5.94E-07
> res: 4.58E-07 6.25E-07 6.68E-07 5.06E-07 3.16E-07 4.42E-07 2.22E-07
> 3.57E-07
> res: 2.01E-07 1.37E-07 3.12E-07 1.16E-07 1.19E-07 1.39E-06 1.75E-06
> 8.46E-07
> res: 2.15E-06 1.49E-06 4.84E-06 5..52E-06 3.72E-06 8.56E-06 7.69E-06
> 5.14E-06
> res: 6.37E-06 1.13E-05 1.11E-05 1.24E-05 5.60E-06 8.85E-06 9.70E-06
> 5.53E-06
> res: 7.06E-06 4.20E-06 3.02E-06 5.51E-06
> ene: -6.22E-01 -6.17E-01 -6.16E-01 -6.15E-01 -6.14E-01 -6.13E-01 -4.95E-01
> -4.94E-01
> ene: -4.94E-01 -4.92E-01 -4.92E-01 -4.91E-01 -4.88E-01 -4.88E-01 -4.88E-01
> -4.86E-01
> ene: -4.86E-01 -4.85E-01 -4.85E-01 -4.84E-01 -4.84E-01 -4.78E-01 -4.78E-01
> -4.77E-01
> ene: -4.75E-01 -4.75E-01 -3.20E-01 -3.20E-01 -3.20E-01 -2.96E-01 -2.56E-01
> -2.56E-01
> ene: -2.55E-01 -2.48E-01 -2.48E-01 -2.47E-01 -2.15E-01 -2.15E-01 -2.14E-01
> -2.14E-01
> ene: -2.13E-01 -2.12E-01 -2.12E-01 -2.12E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 302
> eigenvalues (hartree) for 44 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -6.2173E-01 -6.1651E-01 -6.1644E-01 -6.1531E-01 -6.1379E-01 -6.1302E-01
> -4.9454E-01 -4.9421E-01 -4.9391E-01 -4.9189E-01 -4.9164E-01 -4.9139E-01
> -4.8804E-01 -4.8791E-01 -4.8761E-01 -4.8624E-01 -4.8608E-01 -4.8509E-01
> -4.8495E-01 -4.8444E-01 -4.8425E-01 -4.7769E-01 -4.7755E-01 -4.7744E-01
> -4.7484E-01 -4.7466E-01 -3.2014E-01 -3.1972E-01 -3.1955E-01 -2.9593E-01
> -2.5604E-01 -2.5573E-01 -2.5548E-01 -2.4813E-01 -2.4768E-01 -2.4722E-01
> -2.1546E-01 -2.1498E-01 -2.1413E-01 -2.1369E-01 -2.1310E-01 -2.1250E-01
> -2.1239E-01 -2.1207E-01
>
> ,Min el dens= 3.9681E-12 el/bohr^3 at reduced coord. 0.6667 0.6667
> 0.6667
> ,Max el dens= 8.4123E-01 el/bohr^3 at reduced coord. 0.0833 0.2500
> 0.2552
> ETOT151 -241.71978287052 -1.338E-01 1.240E-05 1.916E+03 8.165E-02
> 5.697E-02
> scprqt: <Vxc>= -2.4056488E-02 hartree
>
> Pulay update with 7 previous iterations:
> mixing of old trial potential : alpha(m:m-4)= -0.112 0.127 0.316
> 0.257 0.726
>
> .
> .
> .
> .
> .
> .
> ITER STEP NUMBER 199
> vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0199
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 2.85E-06 2.28E-06 1.33E-06 2.46E-06 2.17E-06 2.03E-06 1.74E-07
> 9.44E-07
> res: 5.31E-07 8.30E-07 5.12E-07 8.12E-07 3.20E-07 6.79E-07 5.58E-07
> 4.91E-07
> res: 7.10E-07 6.21E-07 3.98E-07 6.99E-07 6.94E-07 8.90E-07 8.99E-07
> 9.65E-07
> res: 1.16E-06 1.28E-06 1.53E-06 1.84E-06 1.07E-06 5.23E-06 1.89E-06
> 2.28E-06
> res: 1.30E-06 5.48E-06 3.22E-06 8.97E-06 6.02E-06 3.94E-06 3.16E-06
> 3.44E-06
> res: 2.80E-06 8.51E-06 3.66E-06 5.09E-06
> ene: -6.21E-01 -6.16E-01 -6.16E-01 -6.15E-01 -6.13E-01 -6.12E-01 -4.95E-01
> -4.94E-01
> ene: -4.94E-01 -4.92E-01 -4.92E-01 -4.92E-01 -4.88E-01 -4.88E-01 -4.88E-01
> -4.86E-01
> ene: -4.86E-01 -4.85E-01 -4.85E-01 -4.85E-01 -4.85E-01 -4.78E-01 -4.78E-01
> -4.77E-01
> ene: -4.75E-01 -4.75E-01 -3.20E-01 -3.20E-01 -3.19E-01 -2.96E-01 -2.56E-01
> -2.55E-01
> ene: -2.55E-01 -2.48E-01 -2.47E-01 -2.46E-01 -2.16E-01 -2.15E-01 -2.14E-01
> -2.13E-01
> ene: -2.13E-01 -2.12E-01 -2.11E-01 -2.10E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 398
> eigenvalues (hartree) for 44 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -6.2137E-01 -6.1624E-01 -6.1573E-01 -6.1528E-01 -6.1316E-01 -6.1218E-01
> -4.9453E-01 -4.9429E-01 -4.9404E-01 -4.9201E-01 -4.9191E-01 -4.9159E-01
> -4.8816E-01 -4.8788E-01 -4.8773E-01 -4.8647E-01 -4.8639E-01 -4.8527E-01
> -4.8502E-01 -4.8486E-01 -4.8485E-01 -4.7789E-01 -4.7780E-01 -4.7745E-01
> -4.7503E-01 -4.7467E-01 -3.2016E-01 -3.1960E-01 -3.1917E-01 -2.9630E-01
> -2.5562E-01 -2.5527E-01 -2.5477E-01 -2.4788E-01 -2.4743E-01 -2.4621E-01
> -2.1623E-01 -2.1521E-01 -2.1359E-01 -2.1329E-01 -2.1281E-01 -2.1158E-01
> -2.1101E-01 -2.0967E-01
>
> ,Min el dens= 3.3717E-12 el/bohr^3 at reduced coord. 0.6406 0.6406
> 0.6406
> ,Max el dens= 8.4169E-01 el/bohr^3 at reduced coord. 0.0625 0.0885
> 0.0625
> ETOT199 -241.64490900660 2.941E-02 8.969E-06 3.468E+03 7.599E-02
> 6.347E-02
> scprqt: <Vxc>= -2.4012960E-02 hartree
>
> Pulay update with 7 previous iterations:
> mixing of old trial potential : alpha(m:m-4)= 0.202 0.103 0.164
> 0.400E-02 0.216E-01
>
> ITER STEP NUMBER 200
> vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0200
>
> Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
> residuals:
> res: 1.56E-06 3.31E-07 3.52E-07 2.26E-06 7.58E-07 2.34E-06 2.27E-07
> 3.93E-07
> res: 4.54E-07 2.85E-07 2.99E-07 4.48E-07 1.44E-07 3.52E-07 4.07E-07
> 2.45E-07
> res: 3.78E-07 2.85E-07 1.76E-07 3.88E-07 3.38E-07 3.62E-07 3.12E-07
> 6.38E-07
> res: 4.17E-07 7.00E-07 8.33E-07 1.15E-06 1.26E-06 2.69E-06 8.11E-07
> 8.60E-07
> res: 1.77E-06 8.34E-07 2.44E-06 3.77E-06 1.03E-06 3.15E-06 1.55E-06
> 2.17E-06
> res: 1.63E-06 1.18E-06 2.45E-06 4.22E-06
> ene: -6.21E-01 -6.16E-01 -6..16E-01 -6.15E-01 -6.13E-01 -6.12E-01 -4.95E-01
> -4.94E-01
> ene: -4.94E-01 -4.92E-01 -4.92E-01 -4.91E-01 -4.88E-01 -4.88E-01 -4.88E-01
> -4.87E-01
> ene: -4.86E-01 -4.85E-01 -4.85E-01 -4.84E-01 -4.84E-01 -4.78E-01 -4.78E-01
> -4.78E-01
> ene: -4.75E-01 -4.75E-01 -3.20E-01 -3.20E-01 -3.19E-01 -2.96E-01 -2.56E-01
> -2.55E-01
> ene: -2.55E-01 -2.48E-01 -2.47E-01 -2.47E-01 -2.16E-01 -2.15E-01 -2.14E-01
> -2.13E-01
> ene: -2..13E-01 -2.12E-01 -2.11E-01 -2.11E-01
> vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 400
> eigenvalues (hartree) for 44 bands
> after 2 non-SCF iterations with 4 CG line minimizations
> -6.2139E-01 -6.1609E-01 -6.1602E-01 -6.1524E-01 -6.1329E-01 -6.1243E-01
> -4.9475E-01 -4.9422E-01 -4.9397E-01 -4.9203E-01 -4.9189E-01 -4.9144E-01
> -4.8832E-01 -4.8799E-01 -4.8770E-01 -4.8653E-01 -4.8639E-01 -4.8527E-01
> -4.8520E-01 -4.8448E-01 -4.8441E-01 -4.7785E-01 -4.7775E-01 -4.7752E-01
> -4.7484E-01 -4.7469E-01 -3.2011E-01 -3.1993E-01 -3.1897E-01 -2.9629E-01
> -2.5576E-01 -2.5520E-01 -2.5486E-01 -2.4787E-01 -2.4720E-01 -2.4664E-01
> -2.1580E-01 -2.1529E-01 -2.1366E-01 -2.1316E-01 -2.1267E-01 -2.1166E-01
> -2.1123E-01 -2.1086E-01
>
> ,Min el dens= 2.3501E-12 el/bohr^3 at reduced coord. 0.6406 0.6406
> 0.6406
> ,Max el dens= 8.4216E-01 el/bohr^3 at reduced coord. 0.0885 0.0625
> 0.0625
> ETOT200 -241.71156292263 -6.665E-02 4.224E-06 1.897E+03 7.422E-02
> 5.564E-02
> scprqt: <Vxc>= -2.4038152E-02 hartree
>
> Pulay update with 7 previous iterations:
> mixing of old trial potential : alpha(m:m-4)= 0.355 0.146E-02 0.224
> 0.109E-01 0.171
>
> Cartesian components of stress tensor (hartree/bohr^3)
> sigma(1 1)= 1.39650415E-06 sigma(3 2)= 3.56584286E-06
> sigma(2 2)= -1.20736998E-06 sigma(3 1)= -1.87261404E-07
> sigma(3 3)= 1.06512910E-08 sigma(2 1)= -2.33595242E-07
>
>
> scprqt: WARNING -
> nstep= 200 was not enough SCF cycles to converge;
> maximum force difference= 7.422E-02 exceeds toldff= 5.000E-05
>
> afterscfloop : fred= -1.76234804013662 0.748049636197424
> -0.383772046402220 0.269651088043723 0.145994435061744
> 0.600356108134578 0.284278874889249 1.678108278389127E-002
> -0.483928427841970 0.257301749433794 -0.758045081102911
> 6.076866221786115E-002 0.280851478236989 1.02377254962760
> -3.536958805811119E-003 1.69562137453172 5.309990347999505E-002
> 3.300602036364127E-002 -0.840906475619024 8.002114684569656E-002
> 1.197261018050440E-002 0.959902196287036 -0.637583541066934
> -0.965751199773323 0.881764400997383 0.313089636618854
> 0.780704676068270 -1.93848968838467 -0.924675015990122
> 0.384282140229283
> ioarr: writing density data
> ioarr: file name is cds10_2MDxo_TIM0_DEN
> ioarr: data written to disk file cds10_2MDxo_TIM0_DEN
> Cartesian coordinates (bohr)
> 2.75737197764538E+00 2.75266309869955E+00 2.74425361747933E+00
> 5.49111389480406E+00 5..49359054692168E+00 1.63654043629322E-03
> 5.49114939751143E+00 5.49382218662287E+00 1.09903646544448E+01
> 5.49125970353797E+00 -9.17465409734920E-03 5.49215652377654E+00
> 5.49126067841043E+00 1.10051432517793E+01 5.49269070273677E+00
> -1.11411861130346E-02 5.49349080543384E+00 5.49263211634014E+00
> 1.09991533565824E+01 5.49377350532948E+00 5.49247985325149E+00
> 8.23861143451186E+00 8.22985440120693E+00 2.74031219727990E+00
> 8.23640995741163E+00 2.75115614161136E+00 8.24303176791784E+00
> 2.75110645487633E+00 8.23215583727624E+00 8.24673769438159E+00
> Velocities (bohr/(atomic time unit))
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> Cartesian forces (hart/bohr); max,rms= 5.56358E-02 2.24072E-02 (free atoms)
> 5.06031638847023E-02 -2.11999760271971E-02 1.10623487096943E-02
> -7.45395406330759E-03 -3.99839885189201E-03 -1.70555985627856E-02
> -7.87189083032262E-03 -3.06588786810495E-04 1.39239596079729E-02
> -7.10111581730962E-03 2.18313016099553E-02 -1.63881439373657E-03
> -7.77396521168660E-03 -2.90777735537736E-02 1.98489064082641E-04
> -4.81959622486789E-02 -1.34426937812775E-03 -8.45596055044570E-04
> 2.42762620413423E-02 -2.11344776000493E-03 -2.44641478383517E-04
> -2.71754142988308E-02 1.83895433232131E-02 2.76903245202973E-02
> -2.49429058619836E-02 -8.77254746780944E-03 -2.22084147894625E-02
> 5.56357824060751E-02 2.65921568924470E-02 -1.08820566226343E-02
>
> At the end of Moldyn step 0, POT..En.= -2.41711562922629E+02 Ha.
> KIN+POT.En.= -2.41711562922629E+02 Ha.
> fconv : at Broyd/MD step 0, gradients have not converged yet.
> max grad (force/stress) = 5.5636E-02 > tolmxf= 5.0000E-05 ha/bohr (free
> atoms)
> --------------------------------------------------------------------------------------------------------------------------------------------------
> part of out put file
>
>
>
> MOLDYN STEP NUMBER 0
> ------------------------------------------------------
>
> iter Etot(hartree) deltaE(h) residm vres2 diffor
> maxfor
> ETOT 1 -174.25371652871 -1.743E+02 1.164E-01 1.157E+06 4.845E-01
> 4.845E-01
> ETOT 2 -177.71436386575 -3.461E+00 3.414E-01 5.808E+05 1.315E+00
> 8.366E-01
> ETOT 3 -228.33733387936 -5.062E+01 6.878E-02 1.423E+05 5.175E-01
> 3.380E-01
> ETOT 4 -239.78878218535 -1.145E+01 2.078E-02 5..344E+04 3.045E-01
> 1.591E-01
> ETOT 5 -240.77778834705 -9.890E-01 4.323E-03 3.880E+04 1.238E-01
> 1.278E-01
> ETOT 6 -240.61676485257 1.610E-01 9.387E-03 3.998E+04 1.454E-01
> 1.832E-01
> ETOT 7 -240.86316409731 -2.464E-01 3.810E-04 3.272E+04 1.829E-01
> 1.633E-01
> ETOT 8 -240.89447994997 -3.132E-02 6.818E-04 2.874E+04 1.880E-01
> 1.578E-01
> ETOT 9 -241.20365053059 -3.092E-01 5.541E-04 1.988E+04 1.565E-01
> 1.171E-01
> ETOT 10 -241.40334260038 -1.997E-01 2.985E-03 1.306E+04 1.501E-01
> 8.603E-02
> ETOT 11 -241.37643988906 2.690E-02 1.181E-03 1.411E+04 9.778E-02
> 1.119E-01
> ETOT 12 -241.04332890572 3.331E-01 9.658E-04 2.236E+04 2.296E-01
> 1.351E-01
> ETOT 13 -240.62607453570 4.173E-01 5.462E-04 3.228E+04 1..952E-01
> 1.413E-01
> ETOT 14 -241.57157518829 -9.455E-01 2.689E-04 6.025E+03 1.737E-01
> 7.378E-02
> ETOT 15 -241.47494403351 9.663E-02 6.358E-05 9.738E+03 1.298E-01
> 8.097E-02
> ETOT 16 -241.45468659531 2.026E-02 3.218E-05 1.049E+04 1.489E-01
> 8.178E-02
> ETOT 17 -241.34950602049 1.052E-01 4.547E-05 1..374E+04 1.266E-01
> 9.125E-02
> ETOT 18 -241.34559067652 3.915E-03 2.895E-05 1.359E+04 1.248E-01
> 9.810E-02
> ETOT 19 -241.56178879826 -2.162E-01 1.925E-05 6.687E+03 6.246E-02
> 6.705E-02
> ETOT 20 -241.67221970347 -1.104E-01 1.233E-05 2.952E+03 1.138E-01
> 5.754E-02
> ETOT 21 -241.69749969340 -2.528E-02 5.542E-06 2.746E+03 6.901E-02
> 5.761E-02
> ETOT 22 -241.58129344161 1.162E-01 5.841E-06 5.598E+03 9.312E-02
> 7.640E-02
> ETOT 23 -241.71442804647 -1.331E-01 7.535E-06 2.128E+03 7.574E-02
> 4.915E-02
> ETOT 24 -241.67639813808 3.803E-02 5.485E-06 2.890E+03 5.634E-02
> 5.813E-02
> ETOT 25 -241.67917997000 -2.782E-03 1.902E-06 3..449E+03 3.968E-02
> 5.188E-02
> ETOT 26 -241.72438583179 -4.521E-02 1.481E-06 2.940E+03 6.576E-02
> 5.935E-02
> ETOT 27 -241.72954980925 -5.164E-03 1.240E-06 1.772E+03 7.093E-02
> 4.293E-02
> ETOT 28 -241.58468935975 1.449E-01 2.160E-06 5.617E+03 7.943E-02
> 6.105E-02
> ETOT 29 -241.66639592615 -8.171E-02 2.611E-06 3.439E+03 9.811E-02
> 6.276E-02
> ETOT 30 -241.72040950677 -5.401E-02 2.687E-06 2.733E+03 7.706E-02
> 5.018E-02
> ETOT 31 -241.65184723499 6.856E-02 2.376E-06 4.820E+03 9.989E-02
> 7.236E-02
> ETOT 32 -241.73710377264 -8.526E-02 2.614E-06 1.510E+03 5.180E-02
> 4.178E-02
> ETOT 33 -241.68143039566 5.567E-02 6.755E-07 4.083E+03 6.955E-02
> 5.568E-02
> ETOT 34 -241.71092885102 -2.950E-02 1.855E-07 2.013E+03 6.674E-02
> 5.267E-02
> ETOT 35 -241.36606001016 3..449E-01 7.450E-06 1.279E+04 1.135E-01
> 8.769E-02
> ETOT 36 -241.60846032050 -2.424E-01 1.159E-05 3.865E+03 9.736E-02
> 6.041E-02
> ETOT 37 -241.64012932449 -3.167E-02 6.483E-06 4.808E+03 9.227E-02
> 4.778E-02
> ETOT 38 -241.66983576135 -2.971E-02 4.801E-06 2.765E+03 9.497E-02
> 5.372E-02
> ETOT 39 -241.70205615373 -3.222E-02 2.760E-06 3.239E+03 7.938E-02
> 5.204E-02
> ETOT 40 -241.68827868602 1.378E-02 1.793E-06 3.828E+03 9.258E-02
> 6.950E-02
> ETOT 41 -241.69649250195 -8.214E-03 5.620E-06 2.548E+03 4.079E-02
> 5.485E-02
> ETOT 42 -241.63019343271 6.630E-02 2.930E-06 5.515E+03 7.633E-02
> 6..688E-02
> ETOT 43 -241.53504377632 9.515E-02 2.443E-05 4.866E+03 9.668E-02
> 6.397E-02
> ETOT 44 -241..70956922354 -1.745E-01 2.060E-05 2.738E+03 4.855E-02
> 4.560E-02
> ETOT 45 -241.70712698309 2.442E-03 1.294E-06 2.201E+03 6.687E-02
> 5.213E-02
> ETOT 46 -241.57780619674 1.293E-01 3.761E-06 6.446E+03 7.847E-02
> 5.951E-02
> ETOT 47 -241.74183254657 -1.640E-01 4.415E-06 2.227E+03 9.002E-02
> 4.816E-02
> ETOT 48 -241.69917997778 4.265E-02 1.505E-06 3.391E+03 6.316E-02
> 5.120E-02
> ETOT 49 -241.47237355969 2.268E-01 7.258E-06 9.904E+03 1.081E-01
> 7.035E-02
> ETOT 50 -241.56941378958 -9.704E-02 2.396E-05 4.844E+03 9.788E-02
> 6.949E-02
> ETOT 51 -241.69971816527 -1.303E-01 1.006E-05 3.202E+03 7.106E-02
> 5.140E-02
> ETOT 52 -241.68694717337 1..277E-02 1.342E-06 3.546E+03 4.588E-02
> 6.941E-02
> ETOT 53 -241.49969215681 1.873E-01 1.828E-06 9.204E+03 1.071E-01
> 8.171E-02
> ETOT 54 -241.52201820631 -2.233E-02 3.426E-05 4.917E+03 1.263E-01
> 5.967E-02
> ETOT 55 -241.68718667181 -1.652E-01 1.376E-05 3.717E+03 9.045E-02
> 5.400E-02
> ETOT 56 -241.69548191148 -8.295E-03 3.013E-06 2.881E+03 8.556E-02
> 6.358E-02
> ETOT 57 -241.72555913566 -3.008E-02 5.278E-06 2.676E+03 6.211E-02
> 4.238E-02
> ETOT 58 -241.68921524281 3.634E-02 3.428E-06 2.324E+03 8.622E-02
> 6.732E-02
> ETOT 59 -241.68339102985 5.824E-03 1.403E-06 2.646E+03 3.922E-02
> 5.694E-02
> ETOT 60 -241.62014826658 6.324E-02 1.236E-06 5.166E+03 9.351E-02
> 7.277E-02
> ETOT 61 -241.34867156199 2.715E-01 5.998E-05 1.332E+04 1.230E-01
> 9.537E-02
> ETOT 62 -241.57037610999 -2.217E-01 2.869E-05 6.566E+03 7.988E-02
> 6.553E-02
> ETOT 63 -241.63226735543 -6.189E-02 1.869E-06 5.297E+03 6.464E-02
> 7.487E-02
> ETOT 64 -241.53097741239 1..013E-01 1.402E-05 7.651E+03 1.330E-01
> 6.798E-02
> ETOT 65 -241.73848188610 -2.075E-01 8.951E-06 1.537E+03 9.695E-02
> 4.088E-02
> ETOT 66 -241.67966901879 5.881E-02 4.922E-06 2.557E+03 5.939E-02
> 5.509E-02
> ETOT 67 -241.67352857330 6.140E-03 2.404E-06 4.255E+03 7.241E-02
> 6.968E-02
> ETOT 68 -241.66387001615 9.659E-03 7.912E-06 2.433E+03 8.663E-02
> 6.194E-02
> ETOT 69 -241.09758745521 5.663E-01 4.038E-05 1.940E+04 8.713E-02
> 9.871E-02
> ETOT 70 -241.64433316069 -5.467E-01 1.661E-05 4.967E+03 5.388E-02
> 5.817E-02
> ETOT 71 -241.62845632080 1.588E-02 2.378E-06 3.232E+03 1.003E-01
> 5.461E-02
> ETOT 72 -241.70270130320 -7.424E-02 2.037E-06 3.269E+03 8.862E-02
> 6.448E-02
> ETOT 73 -241.60781781156 9.488E-02 2.982E-06 5.601E+03 1.081E-01
> 5.986E-02
> ETOT 74 -241.63091676946 -2.310E-02 1.038E-05 2.881E+03 1.072E-01
> 5.861E-02
> ETOT 75 -241.64649605334 -1.558E-02 9.408E-06 4.202E+03 9.881E-02
> 6.279E-02
> ETOT 76 -241.32940879753 3.171E-01 7.586E-05 1.366E+04 1..389E-01
> 8.599E-02
> ETOT 77 -241.66929152168 -3.399E-01 2.692E-05 2.451E+03 1.359E-01
> 6.251E-02
> ETOT 78 -241.73472016314 -6.543E-02 1.587E-06 2.545E+03 7.157E-02
> 5.577E-02
> ETOT 79 -241.73336833637 1.352E-03 3.060E-07 2.595E+03 6.217E-02
> 6.186E-02
> ETOT 80 -241.50960575964 2.238E-01 5.881E-06 8.030E+03 7.513E-02
> 7.793E-02
> ETOT 81 -241.25340511880 2.562E-01 2.436E-04 1.546E+04 1.317E-01
> 1.115E-01
> ETOT 82 -241.54944549883 -2.960E-01 1.500E-04 8.088E+03 6.513E-02
> 8.444E-02
> ETOT 83 -241.58900358025 -3.956E-02 5.154E-06 6.705E+03 1.998E-02
> 7.703E-02
> ETOT 84 -241.69577346990 -1.068E-01 1.402E-06 3.589E+03 1.917E-02
> 6.994E-02
> ETOT 85 -241.63454814148 6.123E-02 1.123E-06 5.262E+03 8.259E-02
> 6.334E-02
> ETOT 86 -241.67730608089 -4.276E-02 1.726E-06 2.606E+03 7.584E-02
> 6.236E-02
> ETOT 87 -241.56502423573 1.123E-01 1.477E-05 7.207E+03 8.417E-02
> 6.758E-02
> ETOT 88 -241.40840010765 1.566E-01 5.335E-05 1.046E+04 1.420E-01
> 8.373E-02
> ETOT 89 -241.68081013562 -2.724E-01 2.618E-05 3.279E+03 7.682E-02
> 6.910E-02
> ETOT 90 -241.70921980780 -2.841E-02 1.897E-06 2.581E+03 6.666E-02
> 6.166E-02
> ETOT 91 -241.61619144935 9.303E-02 1.042E-06 5.627E+03 5.957E-02
> 6.696E-02
> ETOT 92 -241.71818810536 -1.020E-01 7.340E-07 2.232E+03 5.911E-02
> 5.683E-02
> ETOT 93 -241.72980712083 -1.162E-02 5.260E-06 2.187E+03 6.615E-02
> 4.794E-02
> ETOT 94 -241.61716068864 1.126E-01 1.021E-05 5.771E+03 5.417E-02
> 5.932E-02
> ETOT 95 -241.60823451611 8.926E-03 1.690E-05 3.620E+03 9.595E-02
> 5.690E-02
> ETOT 96 -241.60690306186 1.331E-03 7.282E-06 6.029E+03 8.190E-02
> 6.649E-02
> ETOT 97 -241.67188915242 -6.499E-02 2.218E-07 4.140E+03 2.492E-02
> 6.621E-02
> ETOT 98 -241.71646311874 -4.457E-02 2..867E-07 2.514E+03 5.533E-02
> 5.474E-02
> ETOT 99 -241.64247677509 7.399E-02 1.888E-06 3.311E+03 5.864E-02
> 6.472E-02
> ETOT100 -241.65484286072 -1.237E-02 3.334E-06 4.556E+03 8.151E-02
> 6.405E-02
> ETOT101 -241.56471979097 9.012E-02 2.563E-05 4.406E+03 9.443E-02
> 6.083E-02
> ETOT102 -241.65065372201 -8.593E-02 1.431E-05 3.151E+03 3.999E-02
> 5.765E-02
> ETOT103 -241.60959850798 4.106E-02 5.197E-06 5.814E+03 9.093E-02
> 7.942E-02
> ETOT104 -241.70289965644 -9.330E-02 1.662E-06 3.348E+03 6.190E-02
> 5.596E-02
> ETOT105 -241..74006889227 -3.717E-02 1.556E-06 1.895E+03 7.439E-02
> 4.931E-02
> ETOT106 -241.63068068601 1.094E-01 3.259E-06 3.865E+03 7.687E-02
> 6.072E-02
> ETOT107 -241.38977676077 2.409E-01 9.665E-05 1.235E+04 1.194E-01
> 9.613E-02
> ETOT108 -241.52949703010 -1.397E-01 4.161E-05 4.802E+03 1.268E-01
> 6.075E-02
> ETOT109 -241.68944017252 -1.599E-01 1.570E-05 3.092E+03 5.637E-02
> 6.018E-02
> ETOT110 -241.70976835219 -2.033E-02 6.643E-07 3.183E+03 6.663E-02
> 6.611E-02
> ETOT111 -241.67706346916 3.270E-02 6.231E-07 4.235E+03 8.337E-02
> 6.166E-02
> ETOT112 -241.72383905479 -4.678E-02 1.288E-06 2.249E+03 8.653E-02
> 5.435E-02
> ETOT113 -241.58096610700 1.429E-01 1.060E-05 6.816E+03 9.016E-02
> 6.968E-02
> ETOT114 -241.62840453844 -4.744E-02 1.120E-05 3.844E+03 1.142E-01
> 6.537E-02
> ETOT115 -241.66212683001 -3.372E-02 5.516E-06 4.458E+03 4.720E-02
> 5.657E-02
> ETOT116 -241.74968032653 -8.755E-02 1.678E-06 1.593E+03 5.561E-02
> 4.377E-02
> ETOT117 -241.72146133326 2.822E-02 2.150E-07 1.742E+03 6.835E-02
> 4.117E-02
> ETOT118 -241.75311009062 -3.165E-02 2.755E-07 1.918E+03 5.889E-02
> 5.927E-02
> ETOT119 -241.67285730430 8.025E-02 3.356E-07 4.196E+03 6.498E-02
> 6..737E-02
> ETOT120 -241.43339378695 2.395E-01 1.015E-05 1.082E+04 8.176E-02
> 7.703E-02
> ETOT121 -241..66397102611 -2.306E-01 1.200E-05 2.864E+03 8.681E-02
> 5.904E-02
> ETOT122 -241.58612688137 7.784E-02 4.182E-06 6.687E+03 1.130E-01
> 7.940E-02
> ETOT123 -241.72086598286 -1.347E-01 2.053E-06 2.471E+03 9.899E-02
> 5.727E-02
> ETOT124 -241.67505903822 4.581E-02 9.961E-07 3.497E+03 5.666E-02
> 6.487E-02
> ETOT125 -241.56862830865 1.064E-01 1.822E-06 6.808E+03 5.135E-02
> 5.860E-02
> ETOT126 -241.74805089995 -1.794E-01 9.765E-07 1.681E+03 8.758E-02
> 6.001E-02
> ETOT127 -240.96265279524 7.854E-01 1.319E-04 2.244E+04 1.440E-01
> 1.091E-01
> ETOT128 -241.59029183358 -6.276E-01 6.615E-05 5.032E+03 1.024E-01
> 5.996E-02
> ETOT129 -241.68334109526 -9.305E-02 1.068E-05 2.300E+03 8.659E-02
> 5..778E-02
> ETOT130 -241.68915512335 -5.814E-03 6.483E-06 2.434E+03 6.546E-02
> 6.100E-02
> ETOT131 -241.63107359651 5.808E-02 1.004E-06 4.819E+03 5.810E-02
> 6.521E-02
> ETOT132 -241.59452066254 3.655E-02 2.680E-06 6.606E+03 8.367E-02
> 7.197E-02
> ETOT133 -241.69437412759 -9.985E-02 3.044E-06 2.088E+03 1.027E-01
> 5.968E-02
> ETOT134 -241.58886481793 1.055E-01 1.224E-05 4.612E+03 1.009E-01
> 6.550E-02
> ETOT135 -241.65043217273 -6.157E-02 1.585E-05 3.300E+03 1.045E-01
> 5.858E-02
> ETOT136 -241.73981243352 -8.938E-02 6.281E-06 1.695E+03 8.063E-02
> 4.734E-02
> ETOT137 -241.62727247761 1.125E-01 2.355E-06 5.184E+03 7.985E-02
> 6.726E-02
> ETOT138 -241.72349463007 -9.622E-02 1.572E-06 2.791E+03 6.473E-02
> 6.252E-02
> ETOT139 -241.67754374824 4.595E-02 1.550E-06 2.459E+03 8.248E-02
> 4.783E-02
> ETOT140 -241.54812034014 1.294E-01 6.465E-06 7.558E+03 1.075E-01
> 6.193E-02
> ETOT141 -241.73906265396 -1.909E-01 3.598E-06 1.761E+03 6.192E-02
> 4.931E-02
> ETOT142 -241.59939981019 1.397E-01 9.975E-06 3.595E+03 8.725E-02
> 6.064E-02
> ETOT143 -241.67280470932 -7.340E-02 6.130E-06 3.129E+03 9.789E-02
> 5.442E-02
> ETOT144 -241.66663756394 6.167E-03 1.170E-06 3.121E+03 1.061E-01
> 5.818E-02
> ETOT145 -241.41201146037 2.546E-01 1.528E-04 6.629E+03 1.145E-01
> 6.961E-02
> ETOT146 -241.66167191916 -2.497E-01 7.112E-05 4.042E+03 7.555E-02
> 6.096E-02
> ETOT147 -241..71583176385 -5.416E-02 5.827E-06 2.077E+03 6.219E-02
> 5.805E-02
> ETOT148 -241.65735303425 5.848E-02 1.804E-06 4.687E+03 1.012E-01
> 6.760E-02
> ETOT149 -241.70330434462 -4.595E-02 3.783E-07 3.392E+03 3.415E-02
> 6.588E-02
> ETOT150 -241.58601232947 1.173E-01 2.379E-05 6.469E+03 8.527E-02
> 8.041E-02
> ETOT151 -241.71978287052 -1.338E-01 1.240E-05 1.916E+03 8.165E-02
> 5.697E-02
> ETOT152 -241.52050088959 1.993E-01 1.224E-05 6.378E+03 8.940E-02
> 7.933E-02
> ETOT153 -241.68778366506 -1.673E-01 1.207E-05 2.547E+03 2.811E-02
> 5.122E-02
> ETOT154 -241.68947276147 -1.689E-03 8.152E-07 3.697E+03 8.369E-02
> 5.048E-02
> ETOT155 -241.72719228060 -3.772E-02 1.098E-06 1.871E+03 8.096E-02
> 4.624E-02
> ETOT156 -241.38161128471 3.456E-01 1.872E-04 7.439E+03 1.118E-01
> 7.397E-02
> ETOT157 -241.59056768142 -2.090E-01 1.015E-04 5.207E+03 6.054E-02
> 6.712E-02
> ETOT158 -241.63181640319 -4.125E-02 5.150E-06 3.140E+03 7.315E-02
> 4.887E-02
> ETOT159 -241.59625137635 3.557E-02 7.859E-06 5.048E+03 1.003E-01
> 7.265E-02
> ETOT160 -241.51475895823 8.149E-02 2.894E-05 8.731E+03 1.350E-01
> 6.980E-02
> ETOT161 -241.73396213259 -2.192E-01 1.905E-05 1.947E+03 9.022E-02
> 5.797E-02
> ETOT162 -241.63972870581 9.423E-02 1.384E-06 5.154E+03 9.434E-02
> 4.880E-02
> ETOT163 -241.59159283849 4.814E-02 7.397E-06 6.423E+03 9.190E-02
> 5.752E-02
> ETOT164 -241.63899806540 -4..741E-02 2.250E-05 3.201E+03 9.818E-02
> 5.622E-02
> ETOT165 -241.74458369436 -1.056E-01 9.137E-06 2.013E+03 5.887E-02
> 5.864E-02
> ETOT166 -241.71055397203 3.403E-02 3.397E-07 3.179E+03 6.608E-02
> 5.878E-02
> ETOT167 -241.60006741631 1.105E-01 8.329E-06 3.729E+03 9.040E-02
> 6.272E-02
> ETOT168 -241.71254159722 -1.125E-01 7.011E-06 2.225E+03 9.557E-02
> 5.395E-02
> ETOT169 -241.66696652777 4.558E-02 3.271E-07 4.460E+03 7.260E-02
> 6.882E-02
> ETOT170 -241.69552689973 -2.856E-02 4.242E-07 3.592E+03 7.668E-02
> 6.124E-02
> ETOT171 -241.72413208044 -2.861E-02 1.735E-06 1.575E+03 6.711E-02
> 5.670E-02
> ETOT172 -241.67566028409 4.847E-02 2.303E-06 4.031E+03 7.725E-02
> 5.350E-02
> ETOT173 -241.68185355910 -6.193E-03 1.635E-06 3.221E+03 7.223E-02
> 5.337E-02
> ETOT174 -241.65874989951 2.310E-02 1.988E-06 4.740E+03 6.378E-02
> 6.963E-02
> ETOT175 -241.57149714652 8.725E-02 1.334E-05 6.226E+03 8.655E-02
> 6.788E-02
> ETOT176 -241.53802611713 3.347E-02 1.136E-05 7.891E+03 5.566E-02
> 8.392E-02
> ETOT177 -241.72985548283 -1.918E-01 1.880E-06 1.491E+03 9.031E-02
> 4.628E-02
> ETOT178 -241.55758957065 1.723E-01 1.133E-05 6.763E+03 9.675E-02
> 6.318E-02
> ETOT179 -241.67320183533 -1.156E-01 4.313E-06 3.426E+03 1.039E-01
> 6.088E-02
> ETOT180 -241.67053367942 2.668E-03 7.800E-06 2.637E+03 6.568E-02
> 6.436E-02
> ETOT181 -241.72818700132 -5..765E-02 4.642E-06 2.358E+03 6.187E-02
> 5.238E-02
> ETOT182 -241.72465207174 3.535E-03 2.265E-06 2.368E+03 5.709E-02
> 6.262E-02
> ETOT183 -241.73667156083 -1.202E-02 1.303E-06 2.221E+03 5.090E-02
> 5.728E-02
> ETOT184 -241.58449693787 1.522E-01 2.935E-06 6.687E+03 7.747E-02
> 7.043E-02
> ETOT185 -241.59743981694 -1.294E-02 2.604E-06 6.263E+03 8.822E-02
> 7.981E-02
> ETOT186 -241.54116372390 5.628E-02 2.592E-05 4.552E+03 1.163E-01
> 6.211E-02
> ETOT187 -241.72687357402 -1.857E-01 1.469E-05 1.823E+03 3.610E-02
> 4.842E-02
> ETOT188 -241.64662409781 8.025E-02 4.109E-06 4.269E+03 8..388E-02
> 7.350E-02
> ETOT189 -241.64921111747 -2.587E-03 5.743E-06 3.092E+03 8.520E-02
> 6.577E-02
> ETOT190 -241.66671939485 -1.751E-02 3.056E-06 4.360E+03 8.585E-02
> 5.288E-02
> ETOT191 -241.56980742610 9.691E-02 2.121E-05 4.624E+03 9.828E-02
> 6.912E-02
> ETOT192 -241.57398323682 -4.176E-03 2.237E-05 6.803E+03 1.044E-01
> 6.174E-02
> ETOT193 -241.57930478232 -5.322E-03 1.076E-05 6.899E+03 9.750E-02
> 7.007E-02
> ETOT194 -241.63874455490 -5.944E-02 1.621E-05 3.987E+03 1.067E-01
> 7.257E-02
> ETOT195 -241.69954896447 -6.080E-02 9.481E-06 3.455E+03 4.945E-02
> 6.060E-02
> ETOT196 -241.53383935823 1.657E-01 3.793E-05 4.605E+03 1.025E-01
> 5.148E-02
> ETOT197 -241.63076316566 -9.692E-02 3.177E-05 3.871E+03 1.040E-01
> 6.591E-02
> ETOT198 -241.67431590349 -4.355E-02 1.351E-05 2.895E+03 9.667E-02
> 6..084E-02
> ETOT199 -241.64490900660 2.941E-02 8.969E-06 3.468E+03 7.599E-02
> 6.347E-02
> ETOT200 -241..71156292263 -6.665E-02 4.224E-06 1.897E+03 7.422E-02
> 5.564E-02
>
> Cartesian components of stress tensor (hartree/bohr^3)
> sigma(1 1)= 1.39650415E-06 sigma(3 2)= 3.56584286E-06
> sigma(2 2)= -1.20736998E-06 sigma(3 1)= -1.87261404E-07
> sigma(3 3)= 1.06512910E-08 sigma(2 1)= -2.33595242E-07
>
>
> scprqt: WARNING -
> nstep= 200 was not enough SCF cycles to converge;
> maximum force difference= 7.422E-02 exceeds toldff= 5.000E-05
>
> Cartesian coordinates (bohr)
> 2.75737197764538E+00 2.75266309869955E+00 2.74425361747933E+00
> 5.49111389480406E+00 5.49359054692168E+00 1.63654043629322E-03
> 5.49114939751143E+00 5.49382218662287E+00 1.09903646544448E+01
> 5.49125970353797E+00 -9.17465409734920E-03 5.49215652377654E+00
> 5.49126067841043E+00 1.10051432517793E+01 5.49269070273677E+00
> -1.11411861130346E-02 5.49349080543384E+00 5.49263211634014E+00
> 1.09991533565824E+01 5.49377350532948E+00 5.49247985325149E+00
> 8.23861143451186E+00 8.22985440120693E+00 2.74031219727990E+00
> 8.23640995741163E+00 2.75115614161136E+00 8.24303176791784E+00
> 2.75110645487633E+00 8.23215583727624E+00 8.24673769438159E+00
> Velocities (bohr/(atomic time unit))
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
> Cartesian forces (hart/bohr); max,rms= 5.56358E-02 2.24072E-02 (free atoms)
> 5.06031638847023E-02 -2.11999760271971E-02 1.10623487096943E-02
> -7.45395406330759E-03 -3.99839885189201E-03 -1.70555985627856E-02
> -7.87189083032262E-03 -3.06588786810495E-04 1.39239596079729E-02
> -7.10111581730962E-03 2.18313016099553E-02 -1.63881439373657E-03
> -7.77396521168660E-03 -2.90777735537736E-02 1.98489064082641E-04
> -4.81959622486789E-02 -1.34426937812775E-03 -8.45596055044570E-04
> 2.42762620413423E-02 -2.11344776000493E-03 -2.44641478383517E-04
> -2.71754142988308E-02 1.83895433232131E-02 2.76903245202973E-02
> -2..49429058619836E-02 -8.77254746780944E-03 -2.22084147894625E-02
> 5..56357824060751E-02 2.65921568924470E-02 -1.08820566226343E-02
>
> At the end of Moldyn step 0, POT.En.= -2.41711562922629E+02 Ha.
> KIN+POT.En.= -2.41711562922629E+02 Ha.
>
> MOLDYN STEP NUMBER 1
> ------------------------------------------------------
>
> iter Etot(hartree) deltaE(h) residm vres2 diffor
> maxfor
> ETOT 1 -239.10301713507 -2.391E+02 3.097E-03 7.397E+04 2.225E-01
> 1.669E-01
> ETOT 2 -239.45621290671 -3.532E-01 1.480E-02 5.211E+04 5.240E-01
> 3.811E-01
> ETOT 3 -240.66353227732 -1.207E+00 2.991E-02 3.014E+04 2.973E-01
> 1.599E-01
> ETOT 4 -241.21227305967 -5.487E-01 7.892E-04 1.615E+04 2.150E-01
> 1.007E-01
> ETOT 5 -241.19937857300 1.289E-02 3.878E-04 1.698E+04 1.885E-01
> 1.173E-01
> ETOT 6 -241.13789385043 6.148E-02 3.612E-04 2.000E+04 1.896E-01
> 1.189E-01
> ETOT 7 -241.37609162007 -2.382E-01 1.914E-04 1.351E+04 1.488E-01
> 9.724E-02
> ETOT 8 -241.56314993486 -1.871E-01 7.272E-06 7.603E+03 4.345E-02
> 8.131E-02
> ETOT 9 -241.48972283300 7.343E-02 4.574E-06 9.881E+03 5.973E-02
> 8.233E-02
> ETOT 10 -241.31825354025 1.715E-01 7.520E-05 1.428E+04 1.877E-01
> 1.069E-01
> ETOT 11 -241.44613630335 -1.279E-01 2.746E-05 1.031E+04 1.218E-01
> 8.269E-02
> ETOT 12 -241.64007115163 -1.939E-01 8.737E-06 3.195E+03 9.573E-02
> 6.633E-02
> ETOT 13 -241.68619061720 -4.612E-02 4.594E-06 3.525E+03 9.126E-02
> 7.155E-02
> ETOT 14 -241.56869906484 1.175E-01 2.797E-06 7.225E+03 8.400E-02
> 6..463E-02
> ETOT 15 -241.63791675142 -6.922E-02 2.582E-06 4.473E+03 1.078E-01
> 6.733E-02
> ETOT 16 -241.68995996376 -5.204E-02 1.182E-06 4.000E+03 1.063E-01
> 4.741E-02
> ETOT 17 -241.60036813389 8.959E-02 5.462E-06 6.498E+03 1.233E-01
> 7.586E-02
> ETOT 18 -241.62101324665 -2.065E-02 1.159E-05 5.641E+03 5.784E-02
> 5.414E-02
> ETOT 19 -241.70161512497 -8.060E-02 9.857E-06 3.213E+03 4.875E-02
> 6.679E-02
> ETOT 20 -241.62404648818 7.757E-02 5.002E-06 3.406E+03 6.870E-02
> 6.195E-02
> ETOT 21 -241.68498057240 -6.093E-02 1.933E-06 3.105E+03 4.015E-02
> 6.984E-02
> ETOT 22 -241.63371145490 5.127E-02 2.743E-06 3.200E+03 9.527E-02
> 6.190E-02
> ETOT 23 -241.49405568675 1.397E-01 2.487E-05 9.584E+03 1.234E-01
> 8.766E-02
> ETOT 24 -241.72630523207 -2.322E-01 1.113E-05 2.039E+03 8.436E-02
> 4.660E-02
> ETOT 25 -241.61671100766 1.096E-01 1.852E-05 5.989E+03 7.579E-02
> 5.601E-02
> ETOT 26 -241.77312145275 -1.564E-01 7.289E-06 9.306E+02 7.550E-02
> 3.117E-02
> ETOT 27 -241.70285458466 7.027E-02 3.880E-06 3.387E+03 6.313E-02
> 5.258E-02
> ETOT 28 -241.75640750471 -5.355E-02 7.392E-07 1.771E+03 9.091E-02
> 6.348E-02
> ETOT 29 -241.76098663991 -4.579E-03 2.493E-08 1.354E+03 1.559E-02
> 5.923E-02
> ETOT 30 -241.57507882131 1.859E-01 5.434E-06 6.716E+03 1.000E-01
> 7.104E-02
> ETOT 31 -241.69083505387 -1.158E-01 4.281E-06 2.839E+03 6.490E-02
> 5.896E-02
> ETOT 32 -241.65405294905 3.678E-02 2.769E-06 4.811E+03 5.916E-02
> 7.679E-02
> ETOT 33 -241.73238185628 -7..833E-02 2.238E-06 1.421E+03 8.924E-02
> 4.501E-02
> ETOT 34 -241.54804028400 1.843E-01 8.405E-06 7.782E+03 7.844E-02
> 6.398E-02
> ETOT 35 -241.75037894019 -2.023E-01 4.795E-06 1.971E+03 8.415E-02
> 4.749E-02
> ETOT 36 -241.63023472301 1.201E-01 3.293E-06 5.556E+03 4.661E-02
> 6.517E-02
> ETOT 37 -241.65230343209 -2.207E-02 2.093E-06 3.590E+03 9.126E-02
> 6.936E-02
> ETOT 38 -241.61351745972 3.879E-02 8.548E-06 3.528E+03 1.035E-01
> 5.974E-02
> ETOT 39 -241.77274980380 -1.592E-01 5.710E-06 1.254E+03 5.818E-02
> 5.747E-02
> ETOT 40 -241.70959805330 6.315E-02 1.189E-06 3.299E+03 4..438E-02
> 5.698E-02
> ETOT 41 -241.61468609409 9.491E-02 3.487E-06 6.030E+03 9.040E-02
> 8.069E-02
> ETOT 42 -241.74178546177 -1.271E-01 6.161E-06 1.383E+03 7.947E-02
> 3.833E-02
> ETOT 43 -241.48443807162 2.573E-01 1.308E-05 9.805E+03 9.099E-02
> 7.787E-02
> ETOT 44 -241.65265919759 -1.682E-01 1.110E-05 4.235E+03 8.640E-02
> 4.666E-02
> ETOT 45 -241.70050954666 -4..785E-02 6.937E-06 3.558E+03 5.743E-02
> 5.586E-02
> ETOT 46 -241.67038844814 3.012E-02 2.472E-06 3.786E+03 5.996E-02
> 6.760E-02
> ETOT 47 -241.71125445459 -4.087E-02 1.100E-06 2.437E+03 7.722E-02
> 6.961E-02
> ETOT 48 -241.74917526348 -3.792E-02 1.457E-06 1.514E+03 7.736E-02
> 5.272E-02
> ETOT 49 -241.73494983810 1.423E-02 9.490E-06 2.141E+03 3.247E-02
> 4.633E-02
> ETOT 50 -241.72833651226 6..613E-03 3.846E-06 2.127E+03 4.232E-02
> 5.998E-02
> ETOT 51 -241.66950535579 5.883E-02 4.968E-06 2.973E+03 8.478E-02
> 4.972E-02
> ETOT 52 -241.68950329618 -2.000E-02 7.442E-06 3.335E+03 4.153E-02
> 4.693E-02
> ETOT 53 -241.71285957821 -2.336E-02 2.735E-06 2.050E+03 7.266E-02
> 4.488E-02
> ETOT 54 -241.65710633141 5.575E-02 4.226E-06 4.738E+03 7.405E-02
> 5.642E-02
> ETOT 55 -241.67240581314 -1.530E-02 7.871E-07 4.481E+03 1.063E-01
> 7.213E-02
> ETOT 56 -241.53142337083 1.410E-01 3.583E-05 5.000E+03 9.428E-02
> 7.090E-02
> ETOT 57 -241.70975803398 -1.783E-01 2.554E-05 2.545E+03 8.086E-02
> 7..668E-02
> ETOT 58 -241.71202906289 -2.271E-03 2.081E-06 2.140E+03 6.535E-02
> 6.053E-02
> ETOT 59 -241.62384765064 8.818E-02 3.706E-06 4.127E+03 8.090E-02
> 6.626E-02
> ETOT 60 -241.74505939834 -1.212E-01 3.628E-06 1.706E+03 6.335E-02
> 6.423E-02
> ETOT 61 -241.63260835053 1.125E-01 2.186E-06 4.657E+03 6.904E-02
> 6.765E-02
> ETOT 62 -241.67773572796 -4.513E-02 5..188E-06 3.226E+03 7.807E-02
> 5.097E-02
> ETOT 63 -241.55171443272 1.260E-01 1.445E-05 7.760E+03 8.082E-02
> 7.819E-02
> ETOT 64 -241.35968924292 1.920E-01 4.615E-05 1.298E+04 1.184E-01
> 8.466E-02
> ETOT 65 -241.65633724017 -2.966E-01 3.015E-05 4.878E+03 5.622E-02
> 7.469E-02
> ETOT 66 -241.55169238964 1..046E-01 7.933E-06 7.758E+03 8.813E-02
> 8.514E-02
> ETOT 67 -241.76146777088 -2.098E-01 2.926E-06 1.152E+03 8.492E-02
> 5.700E-02
> ETOT 68 -241.68128948536 8.018E-02 9.006E-07 3.123E+03 7.310E-02
> 6.177E-02
> ETOT 69 -241.76683221803 -8.554E-02 1.293E-06 9.590E+02 5.340E-02
> 5.524E-02
> ETOT 70 -241.43473920831 3.321E-01 6.908E-06 1.119E+04 8.712E-02
> 8.526E-02
>
> -------------------------------------------------------------------------------------------------------------
>
>
> Pratik Dhuvad
>
>
>
>
>
>
> Hi,
> It's not clear for me is your optimisation failing or do you have
> problem with self consistency ?
> In the later case, please
> have a look at :
> http://www.abinit.org/Infos_v5.5/input_variables/vargs.html#iprcel
> and
> http://www.abinit.org/Infos_v5.5/input_variables/vargs.html#nline
> If scf cycles keep not converging please send also the relevant part
> of the output.
>
> regards
>
> PMA
>
>
> On Thu, Apr 24, 2008 at 1:33 PM, <pratik_8mar@yahoo.com> wrote:
> > Dear abinit users
> > i am trying to optimize the cluster of cd4S6. As a starting point
> i
> > took interatomic distance and interbond angle as that of bulk structure.
> i have
> > taken K.E cut off about 70 Ry. and box dimension 30 X 30 X 30 atomic
> units. for
> > nstep equal to 200 also i am not able to reach convergance of force of
> the
> > order of 10E-5 even. here i am sending my input file. i have used
> > Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof pseudopotential. so
> please
> > let me know where i might have made mistake that is not letting it
> converge .
> >
> > acell 30 30 30
> > rprim 1 0 0 0 1 0 0 0 1
> > ntypat 2
> > znucl 16 48
> > typat 2 6*1 3*2
> > xangst
> > 1.4542761005 1.4542820399 1.4542761005
> > 2.9065216564 2.9065292660 -0.0020529726
> > 2.9065216564 2.9065292660 5..8188963462
> > 2.9065256163 -0.0020411016 2.9065253141
> > 2.9065256163 5.8189082172 2.9065253141
> > -0.0020532748 2.9065295676 2.9065216564
> > 5.8188960440 2.9065295676 2.9065216564
> > 4.3607977564 4.3608113059 1.4522231278
> > 4.3608017167 1.4522409389 4.3608014140
> > 1.4522228257 4.3608116081 4.3607977564
> >
> > natom 10
> > diemac 12
> > toldff 5.0d-4
> > ionmov 7
> > ecut 900 ev
> > iscf 7
> > nstep 100
> > ixc 11
> > kptopt 0
> > nkpt 1
> > kpt 0 0 0
> > ntime 5
> > nsym 1
> > chkprim 0
> >
>
>
>
> --
> Pierre-Matthieu Anglade
>
> ________________________________
> Meet people who discuss and share your passions. Join them now.
--
Pierre-Matthieu Anglade
- [abinit-forum] problem in convergance, pratik_8mar, 04/24/2008
- Re: [abinit-forum] problem in convergance, Anglade Pierre-Matthieu, 04/24/2008
- Re: [abinit-forum] problem in convergance, Josef Zwanziger, 04/24/2008
- <Possible follow-up(s)>
- Re: [abinit-forum] problem in convergance, pratik dhuvad, 04/25/2008
- Re: [abinit-forum] problem in convergance, Anglade Pierre-Matthieu, 04/25/2008
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