Messages

1

Installation and License Questions / Re: How to use glob (*) in DENY_USER_ALL?

« on: November 5, 2013, 10:47 »

Thanks, works for me

2

Installation and License Questions / How to use glob (*) in DENY_USER_ALL?

« on: November 4, 2013, 15:57 »

Hi,

i have a problem with lmx-serv accepting users despite

Code

DENY_USER_ALL = *

being present in lmx-serv.cfg.

The server is running:

Code

/home/opt/common/QuantumWise/lmxtools-4.4.2/servertools/lmx-serv -b -c /home/opt/common/QuantumWise/lmxtools-4.4.2/servertools/lmx-serv.cfg -l /home/opt/common/QuantumWise/license.lic -lf /home/opt/common/QuantumWise/lmxtools-4.4.2/servertools/lmx-serv.log -port port

with lmx-serv.cfg, containing the right order accordingly to
http://quantumwise.com/component/content/article/20-licensing/207-restricting-access-to-a-license-server :

Code

ALLOW_USER_ALL = user1
DENY_USER_ALL = *

I run, as user2:

Code

QUANTUM_AUTOMATIC_SERVER_DISCOVERY=false QUANTUM_EXTENDEDLOG=license.log atkpython

license.log reads:

Code

[2013-11-04 15:33:13] Feature requested:
[2013-11-04 15:33:13]   ATKPython (v13.8)
[2013-11-04 15:33:13]
[2013-11-04 15:33:13] Feature Checkout status:
[2013-11-04 15:33:13] Validating input...
[2013-11-04 15:33:13] Trying to checkout feature as a borrowed license...
[2013-11-04 15:33:13] WARNING: Checkout error: (Err: 9) Feature not found!
[2013-11-04 15:33:13] Trying to checkout feature using local license from string...
[2013-11-04 15:33:13] WARNING: Checkout error: (Err: 9) Feature not found!
[2013-11-04 15:33:13] Trying to checkout feature using license from local path(s)...
[2013-11-04 15:33:13] Trying to checkout feature using license from existing license server...
[2013-11-04 15:33:13] Trying to checkout feature using license from network path(s)...
...
[2013-11-04 14:39:51] Checkout of 1 license(s) using license from existing license server port@server.domain.com.
[2013-11-04 14:39:51] Checkout of 1 license(s) using license from network path(s) server.domain.com.

and the /home/opt/common/QuantumWise/lmxtools-4.4.2/servertools/lmx-serv.log contains:

Code

[[2013-11-04 14:39:51]] CHECKOUT by user2@domain.com [AAA.AAA.AAA.AAA]: atkpython
[[2013-11-04 14:40:05]] CHECKIN by user2@domain.com [AAA.AAA.AAA.AAA]: atkpython

If i explicitly disable a user

Code

DENY_USER_ALL = user2 

it gets rejected as expected:

Code

[2013-11-04 15:50:35] WARNING: Checkout error: (Err: 16) Rejected actively from license server!
[2013-11-04 15:50:35] WARNING: Checkout error: (Err: 16) Rejected actively from license server!
[2013-11-04 15:50:35] Trying to checkout feature as a grace license...
[2013-11-04 15:50:35] WARNING: Checkout error: (Err: 22) Unable to save file!
[2013-11-04 15:50:35] Trying to checkout feature using trial license...
[2013-11-04 15:50:35] Checkout of 1 license(s) using trial license.

Code

[2013-11-04 15:50:35] CHECKOUT by user2@domain.com [AAA.AAA.AAA.AAA]: FAIL: Checkout disabled by administrator

3

General Questions and Answers / atomization energy of O2

« on: April 26, 2012, 12:34 »

Hi,

i'm trying to calculate O2 atomization energy (2*E(O)-E(O2)) with PBE, hgh pseudopotentials
(i assume ATK uses http://www.abinit.org/downloads/psp-links/psp-links/hgh).
I'm having troubles getting ~5.71 eV from atk-12.2.r1.622604e-linux64.bin,
the result I expect based on the calculations with ASE-3.6.0/abinit-5.4.4p::

  python `which ase` abinit molecule O2 O --unit-cell='14.00,14.01,14.02' \
         -l -p 'xc=PBE,ecut=1500,width=0.001,toldfe=1.0e-7,nstep=250,pps=hgh'
  python `which ase` abinit molecule O2 O -s

My ATK script is attached. Could you help me to find out what i'm doing wrong?
I have also additional questions:

1. the SCF with current script settings does not converge, and it seems I have to increase
    the electron_temperature to ~5K in order to make SCF converge. In principle i need to run at 0K,
    so i tried to reduce the electron_temperature in order to get 0 entropy::

      ncdump *.nc | grep "entropy ="

    0K seems not accepted::

      NL.ComputerScienceUtilities.Exceptions.NLValueError: The parameter, electron_temperature,
      must be a positive temperature quantity - e.g. 300*Units.Kelvin

2. how can i determine what electronic state i get? I have singlet and triplet methylene (CH2) molecules.
    LCAOCalculator does not seem to accept initial_spin parameter, so i'm thinking about BulkConfiguration
    in order to perform such calculations. What other things need to be adjusted in order to describe
    a molecule by BulkConfiguration?

4

General Questions and Answers / how to select hgh pseudopotentials?

« on: April 21, 2012, 13:10 »

Hi,

i would like to perform PBE calculations on H2O molecule,
with HGH pseudopotentials, atk-12.2.r1.622604e-linux64.bin.

I have three questions:
1.
Guessing from # http://quantumwise.com/forum/index.php?topic=1354.0 i would set:
basis_set = [
    GGABasis.Hydrogen_DoubleZetaPolarized(
    pseudopotential=NormConservingPseudoPotential('normconserving/HGH/H.LDA.1.zip'))
    GGABasis.Oxygen_DoubleZetaPolarized(
    pseudopotential=NormConservingPseudoPotential('normconserving/HGH/O.LDA.6.zip')),
    ]

Is it the right way?
There is no HGH pseudopotential for hydrogen (more elements are missing) under
normconserving/HGH/, but they are provided
at http://www.abinit.org/downloads/psp-links/psp-links/hgh

2.
Moreover, I'm unable to unzip the normconserving/HGH/O.LDA.6.zip file,
in order to verify if it is the expected pseudopotential:

$ ls pseudopotentials/normconserving/HGH/O.LDA.6.zip && unzip pseudopotentials/normconserving/HGH/O.LDA.6.zip
pseudopotentials/normconserving/HGH/O.LDA.6.zip
Archive:  pseudopotentials/normconserving/HGH/O.LDA.6.zip
  End-of-central-directory signature not found.  Either this file is not
  a zipfile, or it constitutes one disk of a multi-part archive.  In the
  latter case the central directory and zipfile comment will be found on
  the last disk(s) of this archive.

Is it expected?

3. Does ATK offer only basis set representation? I'm interested in getting
   an accurate HGH result, in order to compare with other codes
   performing HGH, like abinit.