Messages

16

General Questions and Answers / So difficult in converence

« on: July 11, 2010, 05:06 »

These days I have performed some calculations, however, I find  it is very difficult in cnverence.

# sc 88 : q =  437.23026 e  Etot = -8185.84984 Ry  dRho =  4.2157E-02  dEtot =  4.9073E-01 Ry
# sc 89 : q =  436.85484 e  Etot = -8186.50393 Ry  dRho =  2.3773E-02  dEtot = -6.5409E-01 Ry
# sc 90 : q =  429.96521 e  Etot = -8162.14441 Ry  dRho =  5.8804E-01  dEtot =  2.4360E+01 Ry
# sc 91 : q =  437.80713 e  Etot = -8184.56567 Ry  dRho =  5.8919E-01  dEtot = -2.2421E+01 Ry
# sc 92 : q =  404.08614 e  Etot = -6921.20963 Ry  dRho =  1.0083E+00  dEtot =  1.2634E+03 Ry
# sc 93 : q =  437.81174 e  Etot = -8184.82462 Ry  dRho =  9.9607E-01  dEtot = -1.2636E+03 Ry
# sc 94 : q =  437.78280 e  Etot = -8184.89583 Ry  dRho =  3.8338E-03  dEtot = -7.1209E-02 Ry
# sc 95 : q =  437.82736 e  Etot = -8184.84136 Ry  dRho =  8.6421E-03  dEtot =  5.4464E-02 Ry
# sc 96 : q =  437.83472 e  Etot = -8184.81085 Ry  dRho =  1.7127E-03  dEtot =  3.0513E-02 Ry
# sc 97 : q =  437.53657 e  Etot = -8185.47103 Ry  dRho =  1.1361E-02  dEtot = -6.6018E-01 Ry
# sc 98 : q =  409.93338 e  Etot = -7476.42366 Ry  dRho =  9.6173E-01  dEtot =  7.0905E+02 Ry
# sc 99 : q =  437.47301 e  Etot = -8185.54072 Ry  dRho =  9.6340E-01  dEtot = -7.0912E+02 Ry
# sc 100 : q =  438.83076 e  Etot = -8174.52365 Ry  dRho =  1.9213E-01  dEtot =  1.1017E+01 Ry
# sc 101 : q =  436.66709 e  Etot = -8186.96554 Ry  dRho =  1.5865E-01  dEtot = -1.2442E+01 Ry
# sc 102 : q =  436.43364 e  Etot = -8187.45217 Ry  dRho =  2.2860E-02  dEtot = -4.8663E-01 Ry
# sc 103 : q =  437.01982 e  Etot = -8185.46523 Ry  dRho =  6.7316E-02  dEtot =  1.9869E+00 Ry
# sc 104 : q =  437.99414 e  Etot = -8182.77423 Ry  dRho =  7.4157E-02  dEtot =  2.6910E+00 Ry
# sc 105 : q =  436.84631 e  Etot = -8186.70025 Ry  dRho =  5.0820E-02  dEtot = -3.9260E+00 Ry
# sc 106 : q =  318.11927 e  Etot = 8315.76459 Ry  dRho =  9.8991E-01  dEtot =  1.6502E+04 Ry
# sc 107 : q =  426.90707 e  Etot = -8068.38509 Ry  dRho =  9.9354E-01  dEtot = -1.6384E+04 Ry
# sc 108 : q =  436.59564 e  Etot = -8187.10286 Ry  dRho =  8.4558E-01  dEtot = -1.1872E+02 Ry
# sc 109 : q =  436.53348 e  Etot = -8187.18787 Ry  dRho =  2.9086E-03  dEtot = -8.5002E-02 Ry
# sc 110 : q =  437.48733 e  Etot = -8185.70553 Ry  dRho =  3.7251E-02  dEtot =  1.4823E+00 Ry
# sc 111 : q =  437.59021 e  Etot = -8185.54293 Ry  dRho =  5.2512E-03  dEtot =  1.6260E-01 Ry
# sc 112 : q =  436.80778 e  Etot = -8186.65615 Ry  dRho =  3.3797E-02  dEtot = -1.1132E+00 Ry
# sc 113 : q =  436.76107 e  Etot = -8186.72979 Ry  dRho =  2.0879E-03  dEtot = -7.3641E-02 Ry
# sc 114 : q =  384.18929 e  Etot = -5893.46350 Ry  dRho =  9.5401E-01  dEtot =  2.2933E+03 Ry
# sc 115 : q =  366.80152 e  Etot = -3744.84523 Ry  dRho =  9.5137E-01  dEtot =  2.1486E+03 Ry
# sc 116 : q =  425.61736 e  Etot = -8061.55994 Ry  dRho =  9.1419E-01  dEtot = -4.3167E+03 Ry
# sc 117 : q =  437.06874 e  Etot = -8186.42720 Ry  dRho =  9.2534E-01  dEtot = -1.2487E+02 Ry
# sc 118 : q =  436.24446 e  Etot = -8187.83583 Ry  dRho =  3.2651E-02  dEtot = -1.4086E+00 Ry
# sc 119 : q =  435.13840 e  Etot = -8191.24912 Ry  dRho =  9.1268E-02  dEtot = -3.4133E+00 Ry
# sc 120 : q =  435.26821 e  Etot = -8189.12214 Ry  dRho =  9.0942E-02  dEtot =  2.1270E+00 Ry
# sc 121 : q =  434.69682 e  Etot = -8189.67424 Ry  dRho =  2.2593E-02  dEtot = -5.5209E-01 Ry
# sc 122 : q =  418.68255 e  Etot = -8037.82281 Ry  dRho =  6.1889E-01  dEtot =  1.5185E+02 Ry
# sc 123 : q =  434.86407 e  Etot = -8189.57910 Ry  dRho =  6.1967E-01  dEtot = -1.5176E+02 Ry
# sc 124 : q =  434.26013 e  Etot = -8189.96613 Ry  dRho =  2.5959E-02  dEtot = -3.8703E-01 Ry
# sc 125 : q =  435.02787 e  Etot = -8189.22946 Ry  dRho =  2.9826E-02  dEtot =  7.3667E-01 Ry
# sc 126 : q =  433.42640 e  Etot = -8191.53768 Ry  dRho =  5.0284E-02  dEtot = -2.3082E+00 Ry
# sc 127 : q =  413.12505 e  Etot = -7789.77203 Ry  dRho =  9.8178E-01  dEtot =  4.0177E+02 Ry
# sc 128 : q =  433.62607 e  Etot = -8190.56634 Ry  dRho =  9.8281E-01  dEtot = -4.0079E+02 Ry
# sc 129 : q =  433.79165 e  Etot = -8190.39632 Ry  dRho =  5.0559E-03  dEtot =  1.7001E-01 Ry
# sc 130 : q =  433.91706 e  Etot = -8190.09525 Ry  dRho =  2.6469E-02  dEtot =  3.0107E-01 Ry
# sc 131 : q =  433.89800 e  Etot = -8190.02361 Ry  dRho =  5.5946E-02  dEtot =  7.1642E-02 Ry
# sc 132 : q =  432.89840 e  Etot = -8191.01124 Ry  dRho =  4.2733E-02  dEtot = -9.8763E-01 Ry
# sc 133 : q =  433.39242 e  Etot = -8190.52698 Ry  dRho =  2.9048E-02  dEtot =  4.8426E-01 Ry
# sc 134 : q =  432.58963 e  Etot = -8191.07533 Ry  dRho =  3.4707E-02  dEtot = -5.4835E-01 Ry
# sc 135 : q =  279.30812 e  Etot = 15233.37635 Ry  dRho =  9.9809E-01  dEtot =  2.3424E+04 Ry
# sc 136 : q =  424.95427 e  Etot = -8050.32136 Ry  dRho =  9.9772E-01  dEtot = -2.3284E+04 Ry
# sc 137 : q =  428.65146 e  Etot = -8189.23454 Ry  dRho =  9.7517E-01  dEtot = -1.3891E+02 Ry
# sc 138 : q =  433.32104 e  Etot = -8190.86025 Ry  dRho =  5.3007E-01  dEtot = -1.6257E+00 Ry
# sc 139 : q =  433.23537 e  Etot = -8191.00468 Ry  dRho =  1.1590E-02  dEtot = -1.4443E-01 Ry
# sc 140 : q =  433.18136 e  Etot = -8191.05688 Ry  dRho =  2.9810E-03  dEtot = -5.2203E-02 Ry
# sc 141 : q =  433.12740 e  Etot = -8191.09943 Ry  dRho =  2.4541E-03  dEtot = -4.2545E-02 Ry
# sc 142 : q =  432.93888 e  Etot = -8191.21315 Ry  dRho =  8.3905E-03  dEtot = -1.1372E-01 Ry
# sc 143 : q =  432.99364 e  Etot = -8190.94571 Ry  dRho =  3.9072E-02  dEtot =  2.6744E-01 Ry
# sc 144 : q =  433.08048 e  Etot = -8061.46207 Ry  dRho =  9.7587E-01  dEtot =  1.2948E+02 Ry
# sc 145 : q =  346.20271 e  Etot =  387.37268 Ry  dRho =  1.0066E+00  dEtot =  8.4488E+03 Ry
# sc 146 : q =  432.73709 e  Etot = -8191.40452 Ry  dRho =  9.9433E-01  dEtot = -8.5788E+03 Ry
# sc 147 : q =  430.56242 e  Etot = -8193.36887 Ry  dRho =  6.7282E-01  dEtot = -1.9643E+00 Ry
# sc 148 : q =  433.36364 e  Etot = -8190.79805 Ry  dRho =  6.7981E-01  dEtot =  2.5708E+00 Ry
# sc 149 : q =  433.79166 e  Etot = -8190.54137 Ry  dRho =  1.8309E-02  dEtot =  2.5668E-01 Ry
# sc 150 : q =  433.44709 e  Etot = -8190.80892 Ry  dRho =  1.3475E-02  dEtot = -2.6755E-01 Ry
# sc 151 : q =  433.25571 e  Etot = -8190.93011 Ry  dRho =  8.6043E-03  dEtot = -1.2119E-01 Ry
# sc 152 : q =  432.05079 e  Etot = -7990.80684 Ry  dRho =  9.9360E-01  dEtot =  2.0012E+02 Ry
# sc 153 : q =  431.73111 e  Etot = -8191.63196 Ry  dRho =  9.9680E-01  dEtot = -2.0083E+02 Ry
# sc 154 : q =  431.33561 e  Etot = -8192.55255 Ry  dRho =  1.2827E-02  dEtot = -9.2060E-01 Ry
# sc 155 : q =  425.92649 e  Etot = -8156.84492 Ry  dRho =  6.9117E-01  dEtot =  3.5708E+01 Ry
# sc 156 : q =  429.15186 e  Etot = -8190.36010 Ry  dRho =  5.7270E-01  dEtot = -3.3515E+01 Ry
# sc 157 : q =  433.89335 e  Etot = -8190.54449 Ry  dRho =  4.5346E-01  dEtot = -1.8439E-01 Ry
# sc 158 : q =  432.74629 e  Etot = -8191.37382 Ry  dRho =  6.0120E-02  dEtot = -8.2933E-01 Ry
# sc 159 : q =  430.94353 e  Etot = -8193.93806 Ry  dRho =  6.3845E-02  dEtot = -2.5642E+00 Ry
# sc 160 : q =  428.16182 e  Etot = -8014.42045 Ry  dRho =  9.9912E-01  dEtot =  1.7952E+02 Ry
# sc 161 : q =  432.61110 e  Etot = -8191.26608 Ry  dRho =  9.9748E-01  dEtot = -1.7685E+02 Ry
# sc 162 : q =  431.51916 e  Etot = -8191.77454 Ry  dRho =  5.8808E-02  dEtot = -5.0846E-01 Ry
# sc 163 : q =  432.86109 e  Etot = -8191.49662 Ry  dRho =  8.0731E-02  dEtot =  2.7791E-01 Ry
# sc 164 : q =  433.41629 e  Etot = -8190.87895 Ry  dRho =  2.2910E-02  dEtot =  6.1767E-01 Ry
# sc 165 : q =  423.65539 e  Etot = -8137.92433 Ry  dRho =  6.9004E-01  dEtot =  5.2955E+01 Ry
# sc 166 : q =  433.30265 e  Etot = -8191.04032 Ry  dRho =  6.8949E-01  dEtot = -5.3116E+01 Ry
# sc 167 : q =  422.25655 e  Etot = -8102.34820 Ry  dRho =  8.1988E-01  dEtot =  8.8692E+01 Ry
# sc 168 : q =  431.97412 e  Etot = -8073.14953 Ry  dRho =  9.6786E-01  dEtot =  2.9199E+01 Ry
# sc 169 : q =  431.89613 e  Etot = -8191.31455 Ry  dRho =  9.6792E-01  dEtot = -1.1817E+02 Ry
# sc 170 : q =  432.30968 e  Etot = -8191.06546 Ry  dRho =  1.8039E-02  dEtot =  2.4909E-01 Ry
# sc 171 : q =  433.26893 e  Etot = -8190.44543 Ry  dRho =  4.2904E-02  dEtot =  6.2003E-01 Ry
# sc 172 : q =  432.93099 e  Etot = -8190.75800 Ry  dRho =  1.4515E-02  dEtot = -3.1257E-01 Ry
# sc 173 : q =  433.18420 e  Etot = -8190.43769 Ry  dRho =  1.9605E-02  dEtot =  3.2031E-01 Ry
# sc 174 : q =  433.29424 e  Etot = -8190.28808 Ry  dRho =  9.9787E-03  dEtot =  1.4961E-01 Ry
# sc 175 : q =  361.87668 e  Etot = -2574.80208 Ry  dRho =  1.0043E+00  dEtot =  5.6155E+03 Ry
# sc 176 : q =  420.20076 e  Etot = -7902.63591 Ry  dRho =  9.9843E-01  dEtot = -5.3278E+03 Ry
# sc 177 : q =  430.43525 e  Etot = -8193.25531 Ry  dRho =  9.9177E-01  dEtot = -2.9062E+02 Ry
# sc 178 : q =  429.42110 e  Etot = -8188.96568 Ry  dRho =  2.1227E-01  dEtot =  4.2896E+00 Ry
# sc 179 : q =  424.62125 e  Etot = -8116.00196 Ry  dRho =  7.3911E-01  dEtot =  7.2964E+01 Ry
# sc 180 : q =  427.42856 e  Etot = -8165.17504 Ry  dRho =  6.4954E-01  dEtot = -4.9173E+01 Ry
# sc 181 : q =  426.13593 e  Etot = -8145.34714 Ry  dRho =  4.7151E-01  dEtot =  1.9828E+01 Ry

How can i complete the converence calculation?

Any advice is appreciate!

17

General Questions and Answers / Re: LiH2 gated method

« on: July 1, 2010, 10:22 »

“the large band gap (and the simplicity) of the H2 molecule in the middle”

You mean that the HOMO-LUMO gap is very big for the H2 molecule, and then the effect of the energy level shift  via gate voltage is very small?

If the gap is small for the molecule in the scattering reion, the effect of gate voltage should be very big?

18

General Questions and Answers / LiH2 gated method

« on: July 1, 2010, 10:11 »

Thanks!


I perform one test calculation using the Li-H2 system. The gate voltage is varied from 0.0 to 6.0, however, I find the corresponding T(E) varies very small. The T(E)  and  the input files the case of gate 6.0 and 2.0 are attached.

My calculations are right?

I am sorry that I can't post this via one new topic, since the system always tells me I have posted it.

19

General Questions and Answers / Re: very strange restart calculation

« on: July 1, 2010, 09:34 »

Thanks!

I think my mpirun is not the IntelMpi.

The used mpich2 is only installed by the ifort compiler, not the pgi complier.
In my dir /opt/intel/mpich2-1.0.7rc1/bin/

There is one file mpiexec.

You mean that I must use mpiexe not using the mpirun, although they both belong to the mpich2?

By the way, the openmpi can be used in the atk code?

20

General Questions and Answers / Re: very strange restart calculation

« on: July 1, 2010, 09:08 »

YES, they are all using the followingg command to submit jobs:

mpirun -np 8 /home/postnikov/atk-2008-10/bin/atk test.py </dev/null | tee  out&

which mpirun shows

/opt/intel/mpich2-1.0.7rc1/bin/mpirun

21

General Questions and Answers / Re: very strange restart calculation

« on: June 30, 2010, 17:07 »

This is my init script part:

.
.
.
.
.
runtime_parameters = runtimeParameters(
    verbosity_level = 10,
    checkpoint_filename = 'twoprobe.nc'
)
# Perform self-consistent field calculation
scf = executeSelfConsistentCalculation(
    twoprobe_configuration,
    two_probe_method,
    runtime_parameters = runtime_parameters,
    initial_calculation = scf
)
.
.
.
.
.

my input file for restart calcilation is just like this:

.
.
.
.
.
runtime_parameters = runtimeParameters(
    verbosity_level = 10,
    checkpoint_filename = 'newtwoprobe.nc'
)   
scf = restoreSelfConsistentCalculation("twoprobe.nc")
# Perform self-consistent field calculation
scf = executeSelfConsistentCalculation(
    twoprobe_configuration,
    two_probe_method,
    runtime_parameters = runtime_parameters,
    initial_calculation = scf
)

.
.
.
.
.
 

22

General Questions and Answers / very strange restart calculation

« on: June 30, 2010, 05:44 »

I perform calculations with atk code.  The charge in the scattering region  varied very smoothly as follows.

# sc  0 : q =  430.00000 e
# sc  1 : q =  415.65637 e  dRho =  9.8695E-01
# sc  2 : q =  620.18219 e  dRho =  5.9300E+01
# sc  3 : q =  442.87604 e  dRho =  5.8095E+01
# sc  4 : q =  439.45299 e  dRho =  9.4812E-01
# sc  5 : q =  437.16236 e  dRho =  3.9194E-01
.......
# sc 36 : q =  432.10083 e  dRho =  5.4732E-01
# sc 37 : q =  431.76483 e  dRho =  6.5820E-02
# sc 38 : q =  431.26704 e  dRho =  1.7698E-01
# sc 39 : q =  430.68879 e  dRho =  3.4002E-01
# sc 40 : q =  431.47270 e  dRho =  3.1151E-01
# sc 41 : q =  431.60416 e  dRho =  1.8738E-02
# sc 42 : q =  431.88605 e  dRho =  4.7449E-02


Unfortunatlely, my calculation is closed due to the computer shutdown. I restart the calculation,
the charge in the scattering region calculation is very strange.

# sc  0 : q =  432.55992 e
# sc  0 : q =  432.55992 e
# sc  0 : q =  432.55992 e
# sc  1 : q =   -4.00223 e  dRho =  3.6860E+01
# sc  1 : q =   -4.00223 e  dRho =  3.6860E+01
# sc  1 : q =   -4.00223 e  dRho =  3.6860E+01