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- From: <pratik_8mar@yahoo.com>
- To: forum@abinit.org
- Subject: [abinit-forum] Problem in convergance
- Date: Fri, 9 May 2008 11:41:53 +0200
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
- [abinit-forum] Problem in convergance, pratik_8mar, 05/09/2008
- Re: [abinit-forum] Problem in convergance, Anglade Pierre-Matthieu, 05/09/2008
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