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Messages - ipsecog

Pages: [1] 2 3
1
Installation and License Questions / Weird behavior of Windows after installing - rundll32.exe cannot be found
« on: September 19, 2013, 11:13 »
I installed the latest beta-version of ATK, but I wasn't able to launch it, it complained about the license. So I wanted to open the Control Panel to check the environment variables, but lo and behold - I got a very weird error message:

Windows cannot find '%windir%\system32\rundll32.exe'. Make sure you typed the name correctly, and then try again.

This is very odd - the file is actually there! I tried to Google about it but those results are all about viruses and corrupted files, I don't think that's the case for me at all.

Any ideas?

2
General Questions and Answers / Can ATK handle an ill-conditioned Hamiltonian?
« on: April 14, 2012, 16:54 »
I have heard that some other transport software has implemented a special algorithm for treating an ill-conditioned self-energy/electrode Hamiltonian. How does ATK handle this case?

3
General Questions and Answers / Re: Geometry optimization of two probe system
« on: December 10, 2010, 05:02 »
As long as the total size of the central cell is fixed you may not get the right geometry. This must be done by hand:
  • change the cell systematically (start somewhere, increase or decrease in steps)
  • relax the internal geometry in each case
  • pick the smallest total energy

4
General Questions and Answers / Installation of GPAW fails
« on: August 23, 2010, 16:59 »
I'm trying to install GPAW in ATK 10.8 on a Linux system, but I get a lot of weird error messages. I separated stdout and stderr to see what's going on, I'm just showing the end, where it goes wrong:

STDOUT
Quote
Writing ../../lib/python2.6/site-packages/gpaw-0.6.5147-py2.6.egg-info
mpicc -DPARALLEL=1 -DGPAW_INTERPRETER=1 -Wall -std=c99 -I/home/anders/QuantumWise/atk-10.8.0/atkpython/lib/python2.6/site-packages/numpy/core/include -Ic/libxc -I/home/quantum/quantumnotes/qw-control/quantumconnect/trunk/external-libs/build/include/python2.6 -I/home/quantum/quantumnotes/qw-control/quantumconnect/trunk/external-libs/build/include/python2.6 -o build/temp.linux-i686-2.6/c/bc.o -c c/bc.c
mpicc -o build/bin.linux-i686-2.6//gpaw-python build/temp.linux-i686-2.6/c/xc.o build/temp.linux-i686-2.6/c/libxc.o build/temp.linux-i686-2.6/c/pbe.o build/temp.linux-i686-2.6/c/point_charges.o build/temp.linux-i686-2.6/c/spline.o build/temp.linux-i686-2.6/c/vasiliev02prb.o build/temp.linux-i686-2.6/c/pw91.o build/temp.linux-i686-2.6/c/wigner_seitz.o build/temp.linux-i686-2.6/c/compiled_WITH_SL.o build/temp.linux-i686-2.6/c/blas.o build/temp.linux-i686-2.6/c/d2Excdn2.o build/temp.linux-i686-2.6/c/rpbe.o build/temp.linux-i686-2.6/c/ensemble_gga.o build/temp.linux-i686-2.6/c/tpss.o build/temp.linux-i686-2.6/c/_gpaw.o build/temp.linux-i686-2.6/c/utilities.o build/temp.linux-i686-2.6/c/tpss_ec.o build/temp.linux-i686-2.6/c/mpi.o build/temp.linux-i686-2.6/c/localized_functions.o build/temp.linux-i686-2.6/c/lb94.o build/temp.linux-i686-2.6/c/tpss_ex.o build/temp.linux-i686-2.6/c/bc.o build/temp.linux-i686-2.6/c/plt.o build/temp.linux-i686-2.6/c/transformers.o build/temp.linux-i686-2.6/c/mgga.o build/temp.linux-i686-2.6/c/lcao.o build/temp.linux-i686-2.6/c/lfc.o build/temp.linux-i686-2.6/c/operators.o build/temp.linux-i686-2.6/c/blacs.o build/temp.linux-i686-2.6/c/lapack.o build/temp.linux-i686-2.6/c/vdw.o build/temp.linux-i686-2.6/c/mlsqr.o build/temp.linux-i686-2.6/c/bmgs/bmgs.o build/temp.linux-i686-2.6/c/libxc/src/gga_c_lyp.o build/temp.linux-i686-2.6/c/libxc/src/gga_x_rpbe.o build/temp.linux-i686-2.6/c/libxc/src/lda.o build/temp.linux-i686-2.6/c/libxc/src/lca_omc.o build/temp.linux-i686-2.6/c/libxc/src/gga.o build/temp.linux-i686-2.6/c/libxc/src/gga_c_p86.o build/temp.linux-i686-2.6/c/libxc/src/lda_x.o build/temp.linux-i686-2.6/c/libxc/src/gga_xc_xlyp.o build/temp.linux-i686-2.6/c/libxc/src/gga_x_am05.o build/temp.linux-i686-2.6/c/libxc/src/lda_xc_teter93.o build/temp.linux-i686-2.6/c/libxc/src/gga_x_optx.o build/temp.linux-i686-2.6/c/libxc/src/lda_c_hl.o build/temp.linux-i686-2.6/c/libxc/src/hyb_gga_xc_o3lyp.o build/temp.linux-i686-2.6/c/libxc/src/hyb_gga_xc_pbeh.o build/temp.linux-i686-2.6/c/libxc/src/mgga_c_m06l.o build/temp.linux-i686-2.6/c/libxc/src/functionals.o build/temp.linux-i686-2.6/c/libxc/src/hyb_gga_xc_b1wc.o build/temp.linux-i686-2.6/c/libxc/src/lca_lch.o build/temp.linux-i686-2.6/c/libxc/src/gga_xc_edf1.o build/temp.linux-i686-2.6/c/libxc/src/gga_x_pw86.o build/temp.linux-i686-2.6/c/libxc/src/gga_x_ft97.o build/temp.linux-i686-2.6/c/libxc/src/hyb_gga.o build/temp.linux-i686-2.6/c/libxc/src/lda_c_amgb.o build/temp.linux-i686-2.6/c/libxc/src/util.o build/temp.linux-i686-2.6/c/libxc/src/gga_c_pw91.o build/temp.linux-i686-2.6/c/libxc/src/gga_x_g96.o build/temp.linux-i686-2.6/c/libxc/src/hyb_gga_xc_b3p86.o build/temp.linux-i686-2.6/c/libxc/src/gga_x_pw91.o build/temp.linux-i686-2.6/c/libxc/src/gga_xc_lb.o build/temp.linux-i686-2.6/c/libxc/src/gga_c_pbe.o build/temp.linux-i686-2.6/c/libxc/src/gga_x_mpbe.o build/temp.linux-i686-2.6/c/libxc/src/lda_c_rpa.o build/temp.linux-i686-2.6/c/libxc/src/hyb_gga_xc_b3lyp.o build/temp.linux-i686-2.6/c/libxc/src/gga_xc_hcth.o build/temp.linux-i686-2.6/c/libxc/src/gga_x_wc.o build/temp.linux-i686-2.6/c/libxc/src/lda_c_wigner.o build/temp.linux-i686-2.6/c/libxc/src/gga_x_b88.o build/temp.linux-i686-2.6/c/libxc/src/gga_x_lg93.o build/temp.linux-i686-2.6/c/libxc/src/gga_x_pbe.o build/temp.linux-i686-2.6/c/libxc/src/mgga_x_m06l.o build/temp.linux-i686-2.6/c/libxc/src/gga_x_pbea.o build/temp.linux-i686-2.6/c/libxc/src/hyb_gga_xc_x3lyp.o build/temp.linux-i686-2.6/c/libxc/src/gga_x_dk87.o build/temp.linux-i686-2.6/c/libxc/src/special_functions.o build/temp.linux-i686-2.6/c/libxc/src/lda_c_pw.o build/temp.linux-i686-2.6/c/libxc/src/mgga.o build/temp.linux-i686-2.6/c/libxc/src/mgga_c_tpss.o build/temp.linux-i686-2.6/c/libxc/src/gga_c_am05.o build/temp.linux-i686-2.6/c/libxc/src/gga_x_b86.o build/temp.linux-i686-2.6/c/libxc/src/mgga_x_tpss.o build/temp.linux-i686-2.6/c/libxc/src/gga_perdew.o build/temp.linux-i686-2.6/c/libxc/src/lda_c_xalpha.o build/temp.linux-i686-2.6/c/libxc/src/hyb_gga_xc_b3pw91.o build/temp.linux-i686-2.6/c/libxc/src/lda_c_vwn.o build/temp.linux-i686-2.6/c/libxc/src/lca.o build/temp.linux-i686-2.6/c/libxc/src/gga_x_b86_mgc.o build/temp.linux-i686-2.6/c/libxc/src/lda_c_pz.o  -L. -L/home/quantum/quantumnotes/qw-control/quantumconnect/trunk/external-libs/build/lib/python2.6/config -lmkl_intel -lmkl_intel_thread -lmkl_lapack -lmkl_def -lmkl_core -liomp5 -lpython2.6 -lpthread -ldl  -lutil -lm  -Xlinker -export-dynamic

STDERR
Quote
/opt/QuantumWise/atk-10.8.0/atkpython/lib/python2.6/site-packages/numpy/core/include/numpy/ndarrayobject.h:871: error: expected specifier-qualifier-list before 'PyObject_HEAD'
/opt/QuantumWise/atk-10.8.0/atkpython/lib/python2.6/site-packages/numpy/core/include/numpy/ndarrayobject.h:1084: error: expected specifier-qualifier-list before 'npy_intp'
/usr/lib/gcc/i486-linux-gnu/4.4.3/../../../../lib/crt1.o: In function `_start':
(.text+0x18): undefined reference to `main'
collect2: ld returned 1 exit status

Puzzled...

5
General Questions and Answers / Re: A question about LDOS parameters
« on: July 12, 2010, 15:50 »
It has been argued sometimes that the LDOS for a particular position, as a function of the energy, is useful. Hence, I think, the request for the list of energies.

However, I guess what is more relevant is the DOS projected on a particular atom, and this functionality is now included in ATK 10.8.

6
General Questions and Answers / Re: how to build the silicon nano-wire?
« on: June 9, 2010, 09:50 »
Complex systems like this are, in my opinion, best hand crafted.

You can play around a bit with the "nanowire" custom builder in 2010.02, but you'll still be faced with a tough challenge about surface passivation.

7
General Questions and Answers / Re: Required
« on: May 26, 2010, 10:19 »
I suggest you go through the tutorials, they contain a lot of useful information!

8
Scripts, Tutorials and Applications / Re: Script for calculating the voltage drop.
« on: April 23, 2010, 16:25 »
@zdhlover: Your two last images are identical, I think, and not exactly the same as Nori's. Can you check, and perhaps also post the final script that made it all work out, for the benefit of others?

9
Installation and License Questions / Re: VNL closes down directly when opening Viewer
« on: February 8, 2010, 22:37 »
Wow - yes, I do have MIKTex installed, and fixing the path this way indeed worked!!! :) Now I can go ahead and try some of the new cool tutorials!

Thanks for the very quick and accurate service :)

10
Installation and License Questions / Re: VNL closes down directly when opening Viewer
« on: February 8, 2010, 22:33 »
Windows - sorry I forgot to say!

11
Installation and License Questions / VNL closes down directly when opening Viewer
« on: February 8, 2010, 22:28 »
I installed ATK 2010.01 and I can run VNL fine (it starts). But as soon as I click on the Viewer, or Database, or most other icons, the program just shuts down :(

Any ideas???

I can actually open the Editor, the Job Manager, and the Custom Analyzer, but none of the other tools.

I checked my OpenGL/3d graphics config, all looks fine there...

12
General Questions and Answers / Re: Pseudopotential transfer between ATK and SIESTA
« on: October 26, 2009, 17:18 »
I don't have personal experience of this, but I know of some resources that might be worth checking out:


13
General Questions and Answers / Re: question on The number of k-points in the equivalent nulk calculation
« on: September 21, 2009, 13:13 »
Nordland, I have noticed in some calculations that the value of "q" in the SCF loop is not necessarily the same as the sum of all Mulliken charges. Which value is more correct? Isn't it better to sum up the Mulliken charges in the central region, for the charge transfer?

14
General Questions and Answers / Re: charge becomes zero in the central region
« on: August 4, 2009, 13:40 »
Well, the second way is how VNL produces the scripts, whether the setup is homogeneous or not...!

I doubt changing the setup this way will change the convergence, but if the system is homogeneous (left electrode == right electrode), then the calculation will run faster if you set it up using the same electrode parameters, since it uses FFT rather than the multigrid method for the electrostatics.

This should be the default for homogeneous systems, but it isn't. So, you have to edit the script by hand, after VNL has provided the "template".

15
General Questions and Answers / Re: question about convergence and model
« on: April 11, 2009, 21:10 »
The usual trick to passivate dangling bonds is to add hydrogen atoms.

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