No subject
Tue Jul 10 14:20:16 CEST 2007
Hi Timothy,
Just some thoughts on your job... Have you tried a more physical
distance
between the two Si atoms? It can be very difficult to optimize the
electronic wavefunction when they are almost right on top of each other.
Also from what I understand, the procedure can be to fix the atoms,
optimize the electronic wavefunction (e-kinetic energy goes to
approximately zero) and then begin with moving the ions (in fact this
becomes more than one input file).
Finally if you can show your output we can more correctly diagnose your
problem(s).
I hope this helps,
Aaron
On Tue, 16 Nov 2004, Timothy A.V.
Teatro wrote:
> Hi. I'm really sorry to ask a question like this. I wrote this input
> file a while ago. I have been fiddling with it for a while now, and I
> can't figure out why I can't get two simple little silicon atoms to
> move! I am accustomed to using PWscf, but I am not trying to switch to
> FPMD for more accurate dynamics. But I cannot get any dynamics out of
> this thing! Even when I try putting the Si atoms very close to each
> other, where the forces should be enormous I can't get them to move.
>
> Thanks a lot for looking at this. I'm sure I did something very silly,
> which is going to embarrass me later.
>
> Here is a verbatim listing of the input script:
>
> #!/bin/sh
>
> PW_ROOT=$HOME/cpmd/FPMD
> PSEUDO=$HOME/cpmd/pseudo
> TMP_DIR=$HOME/cpmd/tmp0
>
> if [ ! -d results ]; then
> mkdir results
> fi
> cd results
>
> rm -rf $TMP_DIR/*
>
> cat > sih.cp1.in << EOF
>
> &CONTROL
> title = ' Silicon ',
> calculation = 'cp',
> restart_mode = 'from_scratch',
> pseudo_dir = '$PSEUDO/',
> outdir='$TMP_DIR/',
> ndr = 51,
> ndw = 51,
> nstep = 50,
> iprint = 10,
> isave = 100,
> tstress = .TRUE.,
> tprnfor = .TRUE.,
> dt = 5.0d0,
> etot_conv_thr = 1.d-9,
> ekin_conv_thr = 1.d-4,
> prefix = 'si'
> /
>
> &SYSTEM
> ibrav = 1,
> celldm = 10.61,
> nat = 2,
> ntyp = 1,
> nbnd = 4,
> nelec = 8,
> ecutwfc = 8.0,
> xc_type = 'BLYP'
> /
>
> &ELECTRONS
> emass = 400.d0,
> emass_cutoff = 2.5d0,
> orthogonalization = 'ortho',
> ortho_eps = 5.d-8,
> ortho_max = 15,
> electron_dynamics = 'sd',
> ! electron_damping = 0.3,
> electron_velocities = 'zero',
> electron_temperature = 'not_controlled',
> /
>
> &IONS
> ion_dynamics = 'verlet',
> ion_damping = 0.2,
> ion_radius(1) = 0.8d0,
> ion_radius(2) = 0.8d0,
> ion_velocities = 'zero',
> ion_temperature = 'nose',
> tempw = 1000,
> fnosep = 1.2,
> tolp=100,
> ion_nstepe = 10
> /
>
> &CELL
> cell_dynamics = 'pr',
> cell_velocities = 'zero',
> press = 0.0d0,
> /
>
> ATOMIC_SPECIES
> Si 28.086 Si.vbc.UPF 4
>
> ATOMIC_POSITIONS
> Si 0.00 0.00 0.00
> Si 0.00 0.00 0.10
>
> K_POINTS
> 1
> 0.0 0.0 0.0 1.0
> EOF
>
> $PW_ROOT/par2.x < sih.cp1.in > Si.md64H.out
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
--__--__--
Message: 2
From: Paolo Giannozzi <giannozz at nest.sns.it>
Organization: Scuola Normale Superiore di Pisa
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] error in phonon calculation
Date: Wed, 17 Nov 2004 18:24:36 +0100
Reply-To: pw_forum at pwscf.org
On Wednesday 17 November 2004 13:34, Jose C. Conesa wrote:
> Concerning the answers by Stefano, Paolo and Eyvaz to my question:
>
> From Stefano:
> > The message you mention should come out when performing a
calculation
> > with lsda flag on and fixed occupation . is this your situation ?
>
> No. The system is indeed spin-polarized (nspin = 2,
> starting_magnetization(1) = 1) and uses lda, but I have
> "occupations = 'tetrahedra' "
are you sure? Phonon calculation in metals with the tetrahedron
method is not implemented: the code stops immediately if you try.
Only smearing is implemented.
> From Paolo:
> >actually this message shows up also in a spin-polarized calculation
> > with free occupations but no smearing or tetrahedron technique.
> > This case used to be forbidden in the self-consistent calculation,
> > but I think it is allowed now, so the message might be obsolete.
>
> Well, then: should I disregard the message, and rely on the
calculation
> (from this point of view) after all?
I am not sure, but it seems to me that in a spin-polarized system the
number of occupied bands might be incorrectly computed by the
phonon code in that particular case
Please do not post to pw_forum-admin at pwscf.org
Paolo
--
Paolo Giannozzi e-mail: giannozz at nest.sns.it
Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
Piazza dei Cavalieri 7 I-56126 Pisa, Italy
--__--__--
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum
End of Pw_forum Digest
------=_NextPart_000_0005_01C4CD67.FF6DAD80
Content-Type: application/octet-stream;
name="Si.md2.out"
Content-Transfer-Encoding: quoted-printable
Content-Disposition: attachment;
filename="Si.md2.out"
=3D----------------------------------------------------------------------=
--------=3D=0A=
AB-INITIO COSTANT PRESSURE MOLECULAR DYNAMICS=0A=
A Car-Parrinello Parallel Code=0A=
=3D----------------------------------------------------------------------=
--------=3D=0A=
=0A=
Version: 2.0.4 - Thu Aug 5 11:04:37 EDT 2004 =0A=
Authors: Carlo Cavazzoni, Guido Chiarotti, Sandro Scandolo,=0A=
Paolo Focher, Gerardo Ballabio=0A=
=0A=
=3D----------------------------------------------------------------------=
--------=3D=0A=
=0A=
THIS RUN WAS STARTED ON: Thu Nov 18 12:10:39 2004 =0A=
=0A=
Tasks =3D 1 This task id =3D 0=0A=
Warning: card &CELL ignored=0A=
Warning: card CELL_DYNAMICS =3D 'PR', ignored=0A=
Warning: card CELL_VELOCITIES =3D 'ZERO', ignored=0A=
Warning: card PRESS =3D 0.0D0, ignored=0A=
Warning: card / ignored=0A=
=0A=
=0A=
=0A=
MD PARAMETERS READ FROM STANDARD INPUT=0A=
-------------------------------------=0A=
=0A=
Job Title: Silicon =
=0A=
Restart Mode =3D from_scratch , Number of MD Steps =3D 50=0A=
Print out every 10 MD Steps=0A=
Reads from unit =3D 51, Writes to unit =3D 51=0A=
Alat =3D 10.610000=0A=
Celldm =3D 10.610000 0.000000 0.000000 0.000000 0.000000 =
0.000000=0A=
MD Simulation time step =3D 5.0000=0A=
Electronic fictitious MASS =3D 400.00=0A=
Verlet algorithm for electron dynamics=0A=
=0A=
=0A=
Atomic Pseudopotentials Parameters=0A=
----------------------------------=0A=
=0A=
ATOMIC PSEUDOPOTENTIAL for SPECIE : 1=0A=
Read from file /home/tteatro/cpmd/pseudo//Si.vbc.UPF =
=0A=
Type is UPF and NONLOCAL. =0A=
Local component is ..... : 3=0A=
Non local components are : 1 2=0A=
Pseudo charge : 4.000, pseudo radius : 0.800=0A=
=0A=
Pseudopotentials Grid : Channels =3D 3, Mesh =3D 431=0A=
dx =3D 0.02500000000001=0A=
point radius pseudopotential=0A=
1 0.0013082599 -9.254371 0.000000 0.000000=0A=
107 0.0185171615 -9.251778 0.000000 0.000000=0A=
215 0.2755303950 -8.700627 0.000000 0.000000=0A=
431 61.0041973233 -0.065569 0.000000 0.000000=0A=
=0A=
Atomic wavefunction Grid : Channels =3D 2, Mesh =3D 431=0A=
dx =3D 0.02500000000001=0A=
Channels occupation number : 0.0000 0.0000=0A=
point radius wavefunction=0A=
1 0.0013082599 0.000184 0.000001=0A=
107 0.0185171615 0.002610 0.000112=0A=
215 0.2755303950 0.046837 0.024953=0A=
431 61.0041973233 0.000000 0.000000=0A=
=0A=
Real Mesh Report =0A=
---------------- =0A=
Global Dimensions Local Dimensions Processor Grid=0A=
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.=0A=
20 20 20 20 20 20 1 1 1=0A=
=0A=
Stick Mesh=0A=
----------=0A=
nst =3D 293, nstw =3D 69=0A=
PEs n.st n.stw n.g n.gw=0A=
1 293 69 3743 461=0A=
0 293 69 3743 461=0A=
=0A=
=0A=
Reciprocal Space Mesh=0A=
---------------------=0A=
Large Mesh Number of G Small Mesh Number =
of G=0A=
PE Global Local Max Local Global Local =
Max Local=0A=
1 3743 3743 3743 461 461 =
461=0A=
=0A=
=0A=
Estimated Sizes of the problem=0A=
------------------------------=0A=
dimension of the problem (byte/pe) : 2850840=0A=
=0A=
* Reciprocal space initialization ( from ggen ) :=0A=
=0A=
=0A=
Real Space vectors (cart. coord., units: ALAT):=0A=
A1 =3D 1.00 0.00 0.00=0A=
A2 =3D 0.00 1.00 0.00=0A=
A3 =3D 0.00 0.00 1.00=0A=
=0A=
Primitive vectors (units: 2*PI/ALAT):=0A=
B1 =3D 1.00 0.00 0.00=0A=
B2 =3D 0.00 1.00 0.00=0A=
B3 =3D 0.00 0.00 1.00=0A=
=0A=
MAXIMUM INDICES (N1H,..., IND1,... ) :=0A=
20 20 20 **** **** 1=0A=
=0A=
Scaled atomic positions from standard =
input=0A=
Species 1 atoms =3D 2=0A=
Si 0.000000 0.000000 0.000000=0A=
Si 0.000000 0.000000 0.018850=0A=
=0A=
=0A=
* TEMPERATURE CONTROL OF IONS WITH NOSE THERMOSTAT=0A=
=0A=
NOSE MASS: 571624.4828 TEMPERATURE (K): 1000.0000=0A=
IONIC DEGREES OF FREEDOM: 3.=0A=
=3D=3D 6892 TIME STEPS PER NOSE OSCILL=0A=
=0A=
=0A=
=0A=
* FORMF_BASE TIMING: 242.55224609=0A=
=0A=
ggen (sec) : 0.004=0A=
newg (sec) : 0.003=0A=
strucf (sec) : 0.000=0A=
formf (sec) : 0.288=0A=
Occupation number from init=0A=
2.00 2.00 2.00 2.00=0A=
=0A=
Wave Initialization: random initial wave-functions=0A=
=0A=
=0A=
Total integrated electronic density=0A=
in G-space =3D 8.000000 in R-space =3D 8.000000=0A=
=0A=
Integral Simulation Time (AU): 0.00=0A=
=0A=
=0A=
TOTAL ENERGY =3D 75.7474806584 A.U.=0A=
KINETIC ENERGY =3D 7.9834829918 A.U.=0A=
ELECTROSTATIC ENERGY =3D 65.7506096323 A.U.=0A=
ESELF =3D 15.9576912161 A.U.=0A=
ESR =3D 64.2069878907 A.U.=0A=
PSEUDOPOTENTIAL ENERGY =3D -2.2595082869 A.U.=0A=
N-L PSEUDOPOTENTIAL ENERGY =3D 5.9034075310 A.U.=0A=
EXCHANGE-CORRELATION ENERGY =3D -1.6305112099 A.U.=0A=
VAN DER WAALS ENERGY =3D 0.0000000000 A.U.=0A=
EMASS KINETIC ENERGY =3D 3521.4477026658 A.U.=0A=
=0A=
=0A=
=0A=
Atomic Positions and Velocities (AU)=0A=
=0A=
Si 0.0000 0.0000 0.0000 0.0000E+00 0.0000E+00 0.0000E+00=0A=
Si 0.0000 0.0000 0.2000 0.0000E+00 0.0000E+00 0.0000E+00=0A=
=0A=
Center of mass displacement (a.u.): 0.000000=0A=
=0A=
Cell Variables (AU)=0A=
=0A=
10.61000000 0.00000000 0.00000000=0A=
0.00000000 10.61000000 0.00000000=0A=
0.00000000 0.00000000 10.61000000=0A=
=0A=
System Density [g/cm^3] : 0.5270=0A=
=0A=
Forces on Ions (AU)=0A=
=0A=
-0.381393E-01 0.497722E-01 -0.400045E+03=0A=
-0.473994E-01 0.523415E-01 0.399987E+03=0A=
=0A=
Total Stress (KB)=0A=
=0A=
0.00000000 0.00000000 0.00000000=0A=
0.00000000 0.00000000 0.00000000=0A=
0.00000000 0.00000000 0.00000000=0A=
=0A=
Eigenvalues (eV), kp =3D 1 , spin =3D 1=0A=
=0A=
0.00 0.00 0.00 0.00=0A=
=0A=
=0A=
Partial temperatures (for each ionic specie) =0A=
Species Temp (K) MSD (AU)=0A=
1 0.00 0.0000=0A=
=0A=
=0A=
NFI EKINC TEMP ETOT EKCELL ECONS ETTT =
SEC.=0A=
0 0.00000 0.000 75.74748 0.0000 75.74748 75.74748 =
0.4=0A=
MAIN: doions =3D F=0A=
1 0.55370 0.000 74.62782 0.0000 74.62782 75.18153 =
0.0=0A=
MAIN: doions =3D F=0A=
2 0.53663 0.000 73.53987 0.0000 73.53987 74.07650 =
0.0=0A=
MAIN: doions =3D F=0A=
3 0.51317 0.000 72.49591 0.0000 72.49591 73.00908 =
0.0=0A=
MAIN: doions =3D F=0A=
4 0.48234 0.000 71.51018 0.0000 71.51018 71.99251 =
0.0=0A=
MAIN: doions =3D F=0A=
5 0.44393 0.000 70.59826 0.0000 70.59826 71.04219 =
0.0=0A=
MAIN: doions =3D F=0A=
6 0.39963 0.000 69.77325 0.0000 69.77325 70.17288 =
0.0=0A=
MAIN: doions =3D F=0A=
7 0.35249 0.000 69.04254 0.0000 69.04254 69.39502 =
0.0=0A=
MAIN: doions =3D F=0A=
8 0.30575 0.000 68.40674 0.0000 68.40674 68.71249 =
0.0=0A=
MAIN: doions =3D F=0A=
9 0.26198 0.000 67.86085 0.0000 67.86085 68.12283 =
0.0=0A=
=0A=
=0A=
* MD STEP <> 10 <> =0A=
=0A=
=0A=
Total integrated electronic density=0A=
in G-space =3D 8.000000 in R-space =3D 8.000000=0A=
MAIN: doions =3D F=0A=
=0A=
Integral Simulation Time (AU): 50.00=0A=
=0A=
=0A=
TOTAL ENERGY =3D 67.3962560734 A.U.=0A=
KINETIC ENERGY =3D 5.3471192594 A.U.=0A=
ELECTROSTATIC ENERGY =3D 60.8800984863 A.U.=0A=
ESELF =3D 15.9576912161 A.U.=0A=
ESR =3D 64.2069878907 A.U.=0A=
PSEUDOPOTENTIAL ENERGY =3D -2.3213204309 A.U.=0A=
N-L PSEUDOPOTENTIAL ENERGY =3D 5.7406864600 A.U.=0A=
EXCHANGE-CORRELATION ENERGY =3D -2.2503277014 A.U.=0A=
VAN DER WAALS ENERGY =3D 0.0000000000 A.U.=0A=
EMASS KINETIC ENERGY =3D 2412.0054683125 A.U.=0A=
=0A=
=0A=
=0A=
Atomic Positions and Velocities (AU)=0A=
=0A=
Si 0.0000 0.0000 0.0000 0.0000E+00 0.0000E+00 0.0000E+00=0A=
Si 0.0000 0.0000 0.2000 0.0000E+00 0.0000E+00 0.0000E+00=0A=
=0A=
Center of mass displacement (a.u.): 0.000000=0A=
=0A=
Cell Variables (AU)=0A=
=0A=
10.61000000 0.00000000 0.00000000=0A=
0.00000000 10.61000000 0.00000000=0A=
0.00000000 0.00000000 10.61000000=0A=
=0A=
System Density [g/cm^3] : 0.5270=0A=
=0A=
Forces on Ions (AU)=0A=
=0A=
-0.166919E+00 0.151716E+00 -0.399834E+03=0A=
-0.223136E+00 0.151760E+00 0.399774E+03=0A=
=0A=
Total Stress (KB)=0A=
=0A=
0.00000000 0.00000000 0.00000000=0A=
0.00000000 0.00000000 0.00000000=0A=
0.00000000 0.00000000 0.00000000=0A=
=0A=
Eigenvalues (eV), kp =3D 1 , spin =3D 1=0A=
=0A=
-17.68 -8.87 -4.10 9.82=0A=
=0A=
=0A=
Partial temperatures (for each ionic specie) =0A=
Species Temp (K) MSD (AU)=0A=
1 0.00 0.0000=0A=
=0A=
=0A=
NFI EKINC TEMP ETOT EKCELL ECONS ETTT =
SEC.=0A=
10 0.22273 0.000 67.39626 0.0000 67.39626 67.61899 =
0.0=0A=
MAIN: doions =3D F=0A=
11 0.18864 0.000 67.00269 0.0000 67.00269 67.19132 =
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MAIN: doions =3D F=0A=
12 0.15970 0.000 66.66965 0.0000 66.66965 66.82935 =
0.0=0A=
MAIN: doions =3D F=0A=
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MAIN: doions =3D F=0A=
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MAIN: doions =3D F=0A=
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0.0=0A=
MAIN: doions =3D F=0A=
16 0.08570 0.000 65.76337 0.0000 65.76337 65.84908 =
0.0=0A=
MAIN: doions =3D F=0A=
17 0.07466 0.000 65.60895 0.0000 65.60895 65.68361 =
0.0=0A=
MAIN: doions =3D F=0A=
18 0.06554 0.000 65.47364 0.0000 65.47364 65.53918 =
0.0=0A=
MAIN: doions =3D F=0A=
19 0.05798 0.000 65.35416 0.0000 65.35416 65.41214 =
0.0=0A=
=0A=
=0A=
* MD STEP <> 20 <> =0A=
=0A=
=0A=
Total integrated electronic density=0A=
in G-space =3D 8.000000 in R-space =3D 8.000000=0A=
MAIN: doions =3D F=0A=
=0A=
Integral Simulation Time (AU): 100.00=0A=
=0A=
=0A=
TOTAL ENERGY =3D 65.2478959668 A.U.=0A=
KINETIC ENERGY =3D 4.9931321626 A.U.=0A=
ELECTROSTATIC ENERGY =3D 60.2354145661 A.U.=0A=
ESELF =3D 15.9576912161 A.U.=0A=
ESR =3D 64.2069878907 A.U.=0A=
PSEUDOPOTENTIAL ENERGY =3D -2.0222376953 A.U.=0A=
N-L PSEUDOPOTENTIAL ENERGY =3D 4.6087648766 A.U.=0A=
EXCHANGE-CORRELATION ENERGY =3D -2.5671779432 A.U.=0A=
VAN DER WAALS ENERGY =3D 0.0000000000 A.U.=0A=
EMASS KINETIC ENERGY =3D 2431.8023919531 A.U.=0A=
=0A=
=0A=
=0A=
Atomic Positions and Velocities (AU)=0A=
=0A=
Si 0.0000 0.0000 0.0000 0.0000E+00 0.0000E+00 0.0000E+00=0A=
Si 0.0000 0.0000 0.2000 0.0000E+00 0.0000E+00 0.0000E+00=0A=
=0A=
Center of mass displacement (a.u.): 0.000000=0A=
=0A=
Cell Variables (AU)=0A=
=0A=
10.61000000 0.00000000 0.00000000=0A=
0.00000000 10.61000000 0.00000000=0A=
0.00000000 0.00000000 10.61000000=0A=
=0A=
System Density [g/cm^3] : 0.5270=0A=
=0A=
Forces on Ions (AU)=0A=
=0A=
-0.745937E-01 0.804582E-01 -0.399634E+03=0A=
-0.137135E+00 0.772021E-01 0.399785E+03=0A=
=0A=
Total Stress (KB)=0A=
=0A=
0.00000000 0.00000000 0.00000000=0A=
0.00000000 0.00000000 0.00000000=0A=
0.00000000 0.00000000 0.00000000=0A=
=0A=
Eigenvalues (eV), kp =3D 1 , spin =3D 1=0A=
=0A=
-15.60 -9.72 -8.64 1.55=0A=
=0A=
=0A=
Partial temperatures (for each ionic specie) =0A=
Species Temp (K) MSD (AU)=0A=
1 0.00 0.0000=0A=
=0A=
=0A=
NFI EKINC TEMP ETOT EKCELL ECONS ETTT =
SEC.=0A=
20 0.05165 0.000 65.24790 0.0000 65.24790 65.29955 =
0.0=0A=
MAIN: doions =3D F=0A=
21 0.04631 0.000 65.15277 0.0000 65.15277 65.19908 =
0.0=0A=
MAIN: doions =3D F=0A=
22 0.04176 0.000 65.06710 0.0000 65.06710 65.10886 =
0.0=0A=
MAIN: doions =3D F=0A=
23 0.03784 0.000 64.98956 0.0000 64.98956 65.02740 =
0.0=0A=
MAIN: doions =3D F=0A=
24 0.03444 0.000 64.91907 0.0000 64.91907 64.95350 =
0.0=0A=
MAIN: doions =3D F=0A=
25 0.03145 0.000 64.85473 0.0000 64.85473 64.88618 =
0.0=0A=
MAIN: doions =3D F=0A=
26 0.02882 0.000 64.79582 0.0000 64.79582 64.82464 =
0.0=0A=
MAIN: doions =3D F=0A=
27 0.02648 0.000 64.74174 0.0000 64.74174 64.76821 =
0.0=0A=
MAIN: doions =3D F=0A=
28 0.02437 0.000 64.69197 0.0000 64.69197 64.71634 =
0.0=0A=
MAIN: doions =3D F=0A=
29 0.02248 0.000 64.64609 0.0000 64.64609 64.66857 =
0.0=0A=
=0A=
=0A=
* MD STEP <> 30 <> =0A=
=0A=
=0A=
Total integrated electronic density=0A=
in G-space =3D 8.000000 in R-space =3D 8.000000=0A=
MAIN: doions =3D F=0A=
=0A=
Integral Simulation Time (AU): 150.00=0A=
=0A=
=0A=
TOTAL ENERGY =3D 64.6037376489 A.U.=0A=
KINETIC ENERGY =3D 4.9152859994 A.U.=0A=
ELECTROSTATIC ENERGY =3D 59.9003570129 A.U.=0A=
ESELF =3D 15.9576912161 A.U.=0A=
ESR =3D 64.2069878907 A.U.=0A=
PSEUDOPOTENTIAL ENERGY =3D -2.0388805555 A.U.=0A=
N-L PSEUDOPOTENTIAL ENERGY =3D 4.5313480878 A.U.=0A=
EXCHANGE-CORRELATION ENERGY =3D -2.7043728957 A.U.=0A=
VAN DER WAALS ENERGY =3D 0.0000000000 A.U.=0A=
EMASS KINETIC ENERGY =3D 2434.3792268399 A.U.=0A=
=0A=
=0A=
=0A=
Atomic Positions and Velocities (AU)=0A=
=0A=
Si 0.0000 0.0000 0.0000 0.0000E+00 0.0000E+00 0.0000E+00=0A=
Si 0.0000 0.0000 0.2000 0.0000E+00 0.0000E+00 0.0000E+00=0A=
=0A=
Center of mass displacement (a.u.): 0.000000=0A=
=0A=
Cell Variables (AU)=0A=
=0A=
10.61000000 0.00000000 0.00000000=0A=
0.00000000 10.61000000 0.00000000=0A=
0.00000000 0.00000000 10.61000000=0A=
=0A=
System Density [g/cm^3] : 0.5270=0A=
=0A=
Forces on Ions (AU)=0A=
=0A=
-0.383148E-01 0.391792E-01 -0.399573E+03=0A=
-0.765900E-01 0.354219E-01 0.399790E+03=0A=
=0A=
Total Stress (KB)=0A=
=0A=
0.00000000 0.00000000 0.00000000=0A=
0.00000000 0.00000000 0.00000000=0A=
0.00000000 0.00000000 0.00000000=0A=
=0A=
Eigenvalues (eV), kp =3D 1 , spin =3D 1=0A=
=0A=
-13.76 -8.35 -7.98 -2.81=0A=
=0A=
=0A=
Partial temperatures (for each ionic specie) =0A=
Species Temp (K) MSD (AU)=0A=
1 0.00 0.0000=0A=
=0A=
=0A=
NFI EKINC TEMP ETOT EKCELL ECONS ETTT =
SEC.=0A=
30 0.02076 0.000 64.60374 0.0000 64.60374 64.62450 =
0.0=0A=
MAIN: doions =3D F=0A=
31 0.01920 0.000 64.56459 0.0000 64.56459 64.58378 =
0.0=0A=
MAIN: doions =3D F=0A=
32 0.01776 0.000 64.52836 0.0000 64.52836 64.54613 =
0.0=0A=
MAIN: doions =3D F=0A=
33 0.01645 0.000 64.49482 0.0000 64.49482 64.51127 =
0.0=0A=
MAIN: doions =3D F=0A=
34 0.01524 0.000 64.46376 0.0000 64.46376 64.47899 =
0.0=0A=
MAIN: doions =3D F=0A=
35 0.01412 0.000 64.43497 0.0000 64.43497 64.44909 =
0.0=0A=
MAIN: doions =3D F=0A=
36 0.01308 0.000 64.40830 0.0000 64.40830 64.42139 =
0.0=0A=
MAIN: doions =3D F=0A=
37 0.01212 0.000 64.38360 0.0000 64.38360 64.39572 =
0.0=0A=
MAIN: doions =3D F=0A=
38 0.01123 0.000 64.36071 0.0000 64.36071 64.37193 =
0.0=0A=
MAIN: doions =3D F=0A=
39 0.01040 0.000 64.33951 0.0000 64.33951 64.34991 =
0.0=0A=
=0A=
=0A=
* MD STEP <> 40 <> =0A=
=0A=
=0A=
Total integrated electronic density=0A=
in G-space =3D 8.000000 in R-space =3D 8.000000=0A=
MAIN: doions =3D F=0A=
=0A=
Integral Simulation Time (AU): 200.00=0A=
=0A=
=0A=
TOTAL ENERGY =3D 64.3198920756 A.U.=0A=
KINETIC ENERGY =3D 4.8112435517 A.U.=0A=
ELECTROSTATIC ENERGY =3D 59.7213613035 A.U.=0A=
ESELF =3D 15.9576912161 A.U.=0A=
ESR =3D 64.2069878907 A.U.=0A=
PSEUDOPOTENTIAL ENERGY =3D -2.0866420992 A.U.=0A=
N-L PSEUDOPOTENTIAL ENERGY =3D 4.6385683035 A.U.=0A=
EXCHANGE-CORRELATION ENERGY =3D -2.7646389838 A.U.=0A=
VAN DER WAALS ENERGY =3D 0.0000000000 A.U.=0A=
EMASS KINETIC ENERGY =3D 2368.1901019246 A.U.=0A=
=0A=
=0A=
=0A=
Atomic Positions and Velocities (AU)=0A=
=0A=
Si 0.0000 0.0000 0.0000 0.0000E+00 0.0000E+00 0.0000E+00=0A=
Si 0.0000 0.0000 0.2000 0.0000E+00 0.0000E+00 0.0000E+00=0A=
=0A=
Center of mass displacement (a.u.): 0.000000=0A=
=0A=
Cell Variables (AU)=0A=
=0A=
10.61000000 0.00000000 0.00000000=0A=
0.00000000 10.61000000 0.00000000=0A=
0.00000000 0.00000000 10.61000000=0A=
=0A=
System Density [g/cm^3] : 0.5270=0A=
=0A=
Forces on Ions (AU)=0A=
=0A=
-0.230367E-01 0.191356E-01 -0.399592E+03=0A=
-0.410947E-01 0.160041E-01 0.399760E+03=0A=
=0A=
Total Stress (KB)=0A=
=0A=
0.00000000 0.00000000 0.00000000=0A=
0.00000000 0.00000000 0.00000000=0A=
0.00000000 0.00000000 0.00000000=0A=
=0A=
Eigenvalues (eV), kp =3D 1 , spin =3D 1=0A=
=0A=
-12.85 -7.60 -7.45 -5.01=0A=
=0A=
=0A=
Partial temperatures (for each ionic specie) =0A=
Species Temp (K) MSD (AU)=0A=
1 0.00 0.0000=0A=
=0A=
=0A=
NFI EKINC TEMP ETOT EKCELL ECONS ETTT =
SEC.=0A=
40 0.00962 0.000 64.31989 0.0000 64.31989 64.32951 =
0.0=0A=
MAIN: doions =3D F=0A=
41 0.00890 0.000 64.30174 0.0000 64.30174 64.31064 =
0.0=0A=
MAIN: doions =3D F=0A=
42 0.00823 0.000 64.28495 0.0000 64.28495 64.29318 =
0.0=0A=
MAIN: doions =3D F=0A=
43 0.00761 0.000 64.26942 0.0000 64.26942 64.27703 =
0.0=0A=
MAIN: doions =3D F=0A=
44 0.00703 0.000 64.25508 0.0000 64.25508 64.26211 =
0.0=0A=
MAIN: doions =3D F=0A=
45 0.00649 0.000 64.24184 0.0000 64.24184 64.24833 =
0.0=0A=
MAIN: doions =3D F=0A=
46 0.00599 0.000 64.22962 0.0000 64.22962 64.23561 =
0.0=0A=
MAIN: doions =3D F=0A=
47 0.00553 0.000 64.21834 0.0000 64.21834 64.22386 =
0.0=0A=
MAIN: doions =3D F=0A=
48 0.00510 0.000 64.20794 0.0000 64.20794 64.21303 =
0.0=0A=
MAIN: doions =3D F=0A=
49 0.00470 0.000 64.19835 0.0000 64.19835 64.20305 =
0.0=0A=
=0A=
=0A=
* MD STEP <> 50 <> =0A=
=0A=
=0A=
Total integrated electronic density=0A=
in G-space =3D 8.000000 in R-space =3D 8.000000=0A=
MAIN: doions =3D F=0A=
=0A=
Integral Simulation Time (AU): 250.00=0A=
=0A=
=0A=
TOTAL ENERGY =3D 64.1895177932 A.U.=0A=
KINETIC ENERGY =3D 4.7121644588 A.U.=0A=
ELECTROSTATIC ENERGY =3D 59.6577018164 A.U.=0A=
ESELF =3D 15.9576912161 A.U.=0A=
ESR =3D 64.2069878907 A.U.=0A=
PSEUDOPOTENTIAL ENERGY =3D -2.1093835189 A.U.=0A=
N-L PSEUDOPOTENTIAL ENERGY =3D 4.7103053625 A.U.=0A=
EXCHANGE-CORRELATION ENERGY =3D -2.7812703256 A.U.=0A=
VAN DER WAALS ENERGY =3D 0.0000000000 A.U.=0A=
EMASS KINETIC ENERGY =3D 2297.8043154331 A.U.=0A=
=0A=
=0A=
=0A=
Atomic Positions and Velocities (AU)=0A=
=0A=
Si 0.0000 0.0000 0.0000 0.0000E+00 0.0000E+00 0.0000E+00=0A=
Si 0.0000 0.0000 0.2000 0.0000E+00 0.0000E+00 0.0000E+00=0A=
=0A=
Center of mass displacement (a.u.): 0.000000=0A=
=0A=
Cell Variables (AU)=0A=
=0A=
10.61000000 0.00000000 0.00000000=0A=
0.00000000 10.61000000 0.00000000=0A=
0.00000000 0.00000000 10.61000000=0A=
=0A=
System Density [g/cm^3] : 0.5270=0A=
=0A=
Forces on Ions (AU)=0A=
=0A=
-0.128058E-01 0.909501E-02 -0.399628E+03=0A=
-0.203916E-01 0.694197E-02 0.399729E+03=0A=
=0A=
Total Stress (KB)=0A=
=0A=
0.00000000 0.00000000 0.00000000=0A=
0.00000000 0.00000000 0.00000000=0A=
0.00000000 0.00000000 0.00000000=0A=
=0A=
Eigenvalues (eV), kp =3D 1 , spin =3D 1=0A=
=0A=
-12.55 -7.39 -7.31 -6.22=0A=
=0A=
=0A=
Partial temperatures (for each ionic specie) =0A=
Species Temp (K) MSD (AU)=0A=
1 0.00 0.0000=0A=
=0A=
=0A=
NFI EKINC TEMP ETOT EKCELL ECONS ETTT =
SEC.=0A=
50 0.00433 0.000 64.18952 0.0000 64.18952 64.19385 =
0.0=0A=
=0A=
RESTART FILE WRITTEN ON UNIT fort.51 COMPLETED IN 0.013 SEC.=0A=
=0A=
=0A=
Execution time statistics (SEC)=0A=
MD step mean time .. 0.031=0A=
Total time ......... 1.570=0A=
=0A=
Statistica FFT sulle wave functions=0A=
Numero totale di fft . 612=0A=
Tempo medio per loop . 0.00458=0A=
Tempo medio per fft .. 0.00038=0A=
Tempo totale fft ..... 0.23367=0A=
=0A=
=0A=
Statistica FFT sui potenziali=0A=
Numero totale di fft . 461=0A=
Tempo medio per loop . 0.00963=0A=
Tempo medio per fft .. 0.00107=0A=
Tempo totale fft ..... 0.49134=0A=
=0A=
=0A=
PC3FFT TIMINGS=0A=
FFTXW FFTYW FFTZW TRASW FFTXP FFTYP FFTZP TRASP=0A=
0.000 0.164 0.022 0.035 0.000 0.180 0.062 0.179=0A=
=0A=
=0A=
Averaged Physical Quantities=0A=
accomulated this run=0A=
EKINC 0.11249 0.11249 (AU)=0A=
TOTEL ENERGY 66.00010 66.00010 (AU)=0A=
TEMPERATURE 0.00000 0.00000 (K/1000)=0A=
ENTHALPY 66.00010 66.00010 (AU)=0A=
ECONS 66.00010 66.00010 (AU)=0A=
PRESSURE 0.00000 0.00000 (Kbar)=0A=
VOLUME 1194.38998 1194.38998 (AU)=0A=
=0A=
=0A=
=0A=
mp_buffers: high_watermark (bytes): 93760=0A=
=0A=
mp: high_watermark (bytes): 64000=0A=
main: Closing unit : 28=0A=
main: Closing unit : 41=0A=
main: Closing unit : 42=0A=
main: Closing unit : 43=0A=
From cploop, etot =3D 0.000000000000000E+000=0A=
=0A=
THIS RUN WAS ENDED ON: Thu Nov 18 12:10:41 2004 =0A=
=0A=
=3D----------------------------------------------------------------------=
--------=3D=0A=
User time (sec.) : 1.7700=0A=
System time (sec.) : 0.1900=0A=
JOB DONE.=0A=
=3D----------------------------------------------------------------------=
--------=3D=0A=
------=_NextPart_000_0005_01C4CD67.FF6DAD80--
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