| 4:17:36 PM PDT - Sun, Aug 18th 2013 |
|
by adding necessary keyword mentioned in last thread. i.e.
2emet 13
&
set tce:lineresp T
set tce:afreq 0.0
set tce:respaxis T T T
Now the calculation runs suscessfully for static polarizability.
My original interest was to compute dynamic polarizability at imaginary frequecy (20 point gauss-legendre grid)
therefore, i change the "2emet 13" as done above and change TCE response block to
set tce:lineresp F
set tce:imagresp T
set tce:ifreqauto F
set tce:ifreq 0.0 0.0392901 0.118358 0.198912 0.282029 0.368919 0.461006 0.560027 0.668179 0.788336 0.92439
1.08179 1.26849 1.49661 1.78563 2.16917 2.71062 3.54573 5.02734 8.44896 25.4517
XXXXXXXXXXXXXXXXXXXXXXXXXXXXXX---------------------------
Query 1: "YOU WILL GET WRONG RESULTS " what is the meaning of this line in the output?
Singles contributions
Doubles contributions
CCSD Lambda iterations
---------------------------------------------
Iter Residuum Cpu Wall
---------------------------------------------
1 3.5217657001461 0.1 0.1
2 0.0066280791423 0.1 0.1
3 0.0002076259247 0.1 0.1
4 0.0000063048554 0.1 0.1
5 0.0000006893744 0.1 0.1
6 0.0000000515447 0.1 0.1
7 0.0000000051074 0.1 0.1
8 0.0000000004770 0.1 0.1
MICROCYCLE DIIS UPDATE: 8 8
9 0.0000000000004 0.1 0.1
---------------------------------------------
Iterations converged
Singles contributions
Doubles contributions
CCSD dipole moments / hartree & Debye
------------------------------------
X 0.0000000 0.0000000
Y 0.0000000 0.0000000
Z 0.0000000 0.0000000
Total 0.0000000 0.0000000
------------------------------------
YOU WILL GET WRONG RESULTS
Casimir-Polder integration points are:
ifreq( 1) = 0.00000000
ifreq( 2) = 0.03929010
ifreq( 3) = 0.11835800
ifreq( 4) = 0.19891200
ifreq( 5) = 0.28202900
ifreq( 6) = 0.36891900
ifreq( 7) = 0.46100600
ifreq( 8) = 0.56002700
ifreq( 9) = 0.66817900
......
Query 2: Now the calculation run and compute dynamic polarizability tensor upto "25.4517"
However instested of usual "normal termination" message.
I get following message
.......(tailed error output)
CCSD-IR (imaginary component) - linear iterations
---------------------------------------------
Iter Residuum Cpu Wall
---------------------------------------------
1 0.0717594666302 0.1 0.1
2 0.0245121765210 0.1 0.1
3 0.0077031963582 0.1 0.1
4 0.0025309268597 0.1 0.1
5 0.0009248494453 0.1 0.1
6 0.0003634115130 0.1 0.1
7 0.0001476377461 0.1 0.1
8 0.0000608007544 0.1 0.1
MICROCYCLE DIIS UPDATE: 8 8
9 0.0000002558741 0.1 0.1
10 0.0000000471362 0.1 0.1
11 0.0000000117436 0.1 0.1
12 0.0000000033748 0.1 0.1
13 0.0000000010547 0.1 0.1
14 0.0000000003583 0.1 0.1
15 0.0000000001296 0.1 0.1
16 0.0000000000492 0.1 0.1
---------------------------------------------
Iterations converged
CCSD Imaginary Response polarizability / au
Frequency = 25.4517000 / au
Wavelength = 1.7901890 / nm
-------------------------------------------------------|-----------------------------------------------
atomic units (bohr^3) | angstroms^3
X Y Z | X Y Z
-------------------------------------------------------|-----------------------------------------------
X 0.0093258 0.0000000 0.0000000 | 0.0013819 0.0000000 0.0000000
Y 0.0000000 0.0093258 0.0000000 | 0.0000000 0.0013819 0.0000000
Z 0.0000000 0.0000000 0.0093258 | 0.0000000 0.0000000 0.0013819
-------------------------------------------------------|-----------------------------------------------
Eigs = 0.0093258 0.0093258 0.0093258 | 0.0013819 0.0013819 0.0013819
Isotropic = 0.0093258 | 0.0013819
Anisotropic = 0.0000000 | 0.0000000
-------------------------------------------------------|-----------------------------------------------
Cpu & wall time / sec 1.6 3.1
------------------------------------------------------------------------
MANUAL STOP 0
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching
convergence criteria
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
0:0:MANUAL STOP:: -1
(rank:0 hostname:thnec177 pid:24477):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/armci.c:ARMCI_Error():208 cond:0
MANUAL STOP 0
------------------------------------------------------------------------
MANUAL STOP 0
------------------------------------------------------------------------
MANUAL STOP 0
------------------------------------------------------------------------
Are these error affect the computed tensor components ?
Regards
Vivekanand Gobre