Show Posts

This section allows you to view all posts made by this member. Note that you can only see posts made in areas you currently have access to.


Messages - Old Horse

Pages: [1]
1
General Questions and Answers / Re: why are there so many electrons in the scatter region?
« on: April 24, 2009, 11:32 »
yes, just as you say, I use only one period. Now I reset it to 4 period and and see what happen!
thanks

2
General Questions and Answers / Re: why are there so many electrons in the scatter region?
« on: April 24, 2009, 02:06 »
I use verbosity_level = 1, following are the out put, a new run with  verbosity_level = 10 is just doing and will be post as it finished
# ----------------------------------------------------------------
# Electrodes Calculation
# ----------------------------------------------------------------
# sc  0 : Fermi Energy =    0.00000 Ry
# sc  1 : Fermi Energy =   -0.38482 Ry  Ebs =  -69.59765 Ry  dRho = 1.8559E+000  dEbs = -6.9598E+001 Ry  dH = 3.7595E-001 Ry
# sc  2 : Fermi Energy =   -0.36778 Ry  Ebs =  -68.21261 Ry  dRho = 2.8235E-002  dEbs = 1.3850E+000 Ry  dH = 2.7573E-001 Ry
# sc  3 : Fermi Energy =   -0.31569 Ry  Ebs =  -63.98580 Ry  dRho = 7.5905E-002  dEbs = 4.2268E+000 Ry  dH = 1.0057E-001 Ry
# sc  4 : Fermi Energy =   -0.29778 Ry  Ebs =  -62.50458 Ry  dRho = 3.6564E-002  dEbs = 1.4812E+000 Ry  dH = 2.1447E-002 Ry
# sc  5 : Fermi Energy =   -0.29213 Ry  Ebs =  -61.93379 Ry  dRho = 1.6746E-002  dEbs = 5.7079E-001 Ry  dH = 1.2636E-002 Ry
# sc  6 : Fermi Energy =   -0.29302 Ry  Ebs =  -62.00071 Ry  dRho = 1.4925E-003  dEbs = -6.6916E-002 Ry  dH = 8.7399E-003 Ry
# sc  7 : Fermi Energy =   -0.29485 Ry  Ebs =  -62.09522 Ry  dRho = 1.6612E-003  dEbs = -9.4507E-002 Ry  dH = 1.8684E-003 Ry
# sc  8 : Fermi Energy =   -0.29693 Ry  Ebs =  -62.20649 Ry  dRho = 7.7246E-004  dEbs = -1.1127E-001 Ry  dH = 2.9996E-003 Ry
# sc  9 : Fermi Energy =   -0.29643 Ry  Ebs =  -62.16736 Ry  dRho = 1.0073E-003  dEbs = 3.9127E-002 Ry  dH = 5.8922E-004 Ry
# sc 10 : Fermi Energy =   -0.29674 Ry  Ebs =  -62.18297 Ry  dRho = 1.6458E-004  dEbs = -1.5613E-002 Ry  dH = 1.1748E-004 Ry
# sc 11 : Fermi Energy =   -0.29675 Ry  Ebs =  -62.18302 Ry  dRho = 1.3439E-005  dEbs = -4.5469E-005 Ry  dH = 8.7170E-005 Ry
# sc  0 : Fermi Energy =    0.00000 Ry
# sc  1 : Fermi Energy =   -0.38086 Ry  Ebs =  -68.78517 Ry  dRho = 1.8392E+000  dEbs = -6.8785E+001 Ry  dH = 2.4571E-001 Ry
# sc  2 : Fermi Energy =   -0.36384 Ry  Ebs =  -67.44524 Ry  dRho = 1.4385E-002  dEbs = 1.3399E+000 Ry  dH = 1.9794E-001 Ry
# sc  3 : Fermi Energy =   -0.29667 Ry  Ebs =  -62.11998 Ry  dRho = 6.3980E-002  dEbs = 5.3253E+000 Ry  dH = 1.7639E-002 Ry
# sc  4 : Fermi Energy =   -0.29652 Ry  Ebs =  -61.90026 Ry  dRho = 1.7505E-002  dEbs = 2.1972E-001 Ry  dH = 1.6893E-002 Ry
# sc  5 : Fermi Energy =   -0.28661 Ry  Ebs =  -61.09031 Ry  dRho = 1.1313E-002  dEbs = 8.0996E-001 Ry  dH = 1.6676E-002 Ry
# sc  6 : Fermi Energy =   -0.28950 Ry  Ebs =  -61.30338 Ry  dRho = 2.3269E-003  dEbs = -2.1307E-001 Ry  dH = 9.8091E-003 Ry
# sc  7 : Fermi Energy =   -0.29288 Ry  Ebs =  -61.52208 Ry  dRho = 1.6173E-003  dEbs = -2.1871E-001 Ry  dH = 3.7776E-003 Ry
# sc  8 : Fermi Energy =   -0.29457 Ry  Ebs =  -61.61971 Ry  dRho = 5.3327E-004  dEbs = -9.7630E-002 Ry  dH = 1.5319E-003 Ry
# sc  9 : Fermi Energy =   -0.29444 Ry  Ebs =  -61.60775 Ry  dRho = 2.8972E-004  dEbs = 1.1967E-002 Ry  dH = 1.6840E-003 Ry
# sc 10 : Fermi Energy =   -0.29514 Ry  Ebs =  -61.65888 Ry  dRho = 5.8815E-004  dEbs = -5.1135E-002 Ry  dH = 3.7422E-005 Ry
# sc 11 : Fermi Energy =   -0.29515 Ry  Ebs =  -61.65905 Ry  dRho = 9.1541E-006  dEbs = -1.6688E-004 Ry  dH = 3.0127E-005 Ry
# ----------------------------------------------------------------
# Equivalent Bulk Calculation (Initial Density for TwoProbe)
# ----------------------------------------------------------------
# sc  0 : Fermi Energy =    0.00000 Ry
# sc  1 : Fermi Energy =   -0.38074 Ry  Ebs = -552.56692 Ry  dRho = 1.8729E+000  dEbs = -5.5257E+002 Ry  dH = 3.6268E-001 Ry
# sc  2 : Fermi Energy =   -0.37559 Ry  Ebs = -549.31003 Ry  dRho = 7.0420E-003  dEbs = 3.2569E+000 Ry  dH = 3.3537E-001 Ry
# sc  3 : Fermi Energy =   -0.29756 Ry  Ebs = -499.99741 Ry  dRho = 1.1402E-001  dEbs = 4.9313E+001 Ry  dH = 8.5807E-002 Ry
# sc  4 : Fermi Energy =   -0.30158 Ry  Ebs = -501.94452 Ry  dRho = 1.7386E-002  dEbs = -1.9471E+000 Ry  dH = 4.6462E-002 Ry
# sc  5 : Fermi Energy =   -0.27933 Ry  Ebs = -487.57936 Ry  dRho = 3.2493E-002  dEbs = 1.4365E+001 Ry  dH = 6.5018E-002 Ry
# sc  6 : Fermi Energy =   -0.28388 Ry  Ebs = -489.84275 Ry  dRho = 1.0773E-002  dEbs = -2.2634E+000 Ry  dH = 2.8395E-002 Ry
# sc  7 : Fermi Energy =   -0.28664 Ry  Ebs = -491.15145 Ry  dRho = 2.6061E-003  dEbs = -1.3087E+000 Ry  dH = 1.2352E-002 Ry
# sc  8 : Fermi Energy =   -0.28778 Ry  Ebs = -491.84633 Ry  dRho = 1.3781E-003  dEbs = -6.9488E-001 Ry  dH = 1.0109E-002 Ry
# sc  9 : Fermi Energy =   -0.29124 Ry  Ebs = -493.73057 Ry  dRho = 2.3066E-003  dEbs = -1.8842E+000 Ry  dH = 2.8443E-003 Ry
# sc 10 : Fermi Energy =   -0.29230 Ry  Ebs = -494.31810 Ry  dRho = 8.9495E-004  dEbs = -5.8753E-001 Ry  dH = 1.7153E-003 Ry
# sc 11 : Fermi Energy =   -0.29278 Ry  Ebs = -494.41671 Ry  dRho = 8.0515E-004  dEbs = -9.8605E-002 Ry  dH = 1.0004E-003 Ry
# sc 12 : Fermi Energy =   -0.29289 Ry  Ebs = -494.45677 Ry  dRho = 9.6865E-005  dEbs = -4.0060E-002 Ry  dH = 9.4689E-004 Ry
# sc 13 : Fermi Energy =   -0.29329 Ry  Ebs = -494.60205 Ry  dRho = 2.1890E-004  dEbs = -1.4528E-001 Ry  dH = 4.1363E-004 Ry
# sc 14 : Fermi Energy =   -0.29329 Ry  Ebs = -494.59644 Ry  dRho = 7.2030E-005  dEbs = 5.6127E-003 Ry  dH = 1.6898E-004 Ry
# sc 15 : Fermi Energy =   -0.29330 Ry  Ebs = -494.59801 Ry  dRho = 2.7905E-005  dEbs = -1.5687E-003 Ry  dH = 1.4534E-004 Ry
# ----------------------------------------------------------------
# TwoProbe Calculation
# ----------------------------------------------------------------
# sc  0 : q =  383.99017 e
# sc  1 : q =  412.97473 e  Ebs = -354.49262 Ry  dRho = 1.3014E+002  dEbs = -3.5449E+002 Ry  dH = 5.6512E-001 Ry
# sc  2 : q =  414.47407 e  Ebs = -360.82747 Ry  dRho = 4.1782E+000  dEbs = -6.3349E+000 Ry  dH = 3.6826E-001 Ry
# sc  3 : q =  416.83350 e  Ebs = -370.41142 Ry  dRho = 5.0302E+000  dEbs = -9.5839E+000 Ry  dH = 1.3006E-001 Ry
# sc  4 : q =  417.42461 e  Ebs = -371.43589 Ry  dRho = 2.6024E+000  dEbs = -1.0245E+000 Ry  dH = 7.9374E-002 Ry
# sc  5 : q =  418.13382 e  Ebs = -373.14609 Ry  dRho = 2.3687E+000  dEbs = -1.7102E+000 Ry  dH = 6.2686E-002 Ry
# sc  6 : q =  417.93744 e  Ebs = -372.48404 Ry  dRho = 7.5953E-001  dEbs = 6.6205E-001 Ry  dH = 5.4537E-002 Ry
# sc  7 : q =  418.99944 e  Ebs = -376.07679 Ry  dRho = 2.8583E+000  dEbs = -3.5928E+000 Ry  dH = 9.5793E-002 Ry
# sc  8 : q =  418.10739 e  Ebs = -372.70887 Ry  dRho = 1.8139E+000  dEbs = 3.3679E+000 Ry  dH = 5.3472E-002 Ry
# sc  9 : q =  418.49108 e  Ebs = -374.21267 Ry  dRho = 9.1968E-001  dEbs = -1.5038E+000 Ry  dH = 9.8387E-003 Ry
# sc 10 : q =  418.44168 e  Ebs = -374.00448 Ry  dRho = 9.6490E-002  dEbs = 2.0819E-001 Ry  dH = 4.2329E-003 Ry
# sc 11 : q =  418.46548 e  Ebs = -374.14441 Ry  dRho = 1.0174E-001  dEbs = -1.3993E-001 Ry  dH = 2.2833E-003 Ry
# sc 12 : q =  418.45230 e  Ebs = -374.10146 Ry  dRho = 2.5784E-002  dEbs = 4.2953E-002 Ry  dH = 6.8800E-004 Ry
# sc 13 : q =  418.45086 e  Ebs = -374.10787 Ry  dRho = 7.3693E-003  dEbs = -6.4170E-003 Ry  dH = 5.3064E-004 Ry
# sc 14 : q =  418.45132 e  Ebs = -374.11474 Ry  dRho = 5.7638E-003  dEbs = -6.8673E-003 Ry  dH = 4.6244E-004 Ry
# sc 15 : q =  418.45306 e  Ebs = -374.13005 Ry  dRho = 1.7255E-002  dEbs = -1.5309E-002 Ry  dH = 2.9308E-004 Ry
# sc 16 : q =  418.45328 e  Ebs = -374.13256 Ry  dRho = 2.2903E-003  dEbs = -2.5129E-003 Ry  dH = 2.6709E-004 Ry

3
General Questions and Answers / why are there so many electrons in the scatter region?
« on: April 23, 2009, 03:46 »
Dear all
       I perform a calculation of the transport property of a (4,4) carbon nanotube. I use two (4,4) carbon nanotubetwo as electrodes . The three part of the two probe system form a perfect nanatube. There are 96 C atoms in the scattering region, and there should be 384 valent electrons. However, after the SCF calculation, I found that the electron numbers are 418 and 431 respectively for a constraints and unconstraints calculation (ElectrodeConstraints.Off or ElectrodeConstraints.RealSpaceDensity). Why are there so many electron? is the current I obtained valid then?


Pages: [1]