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RE: [abinit-forum] Abinip slower than Abinis with PAW


Chronological Thread 
  • From: Lallet François <francois.lallet@umontreal.ca>
  • To: <forum@abinit.org>
  • Subject: RE: [abinit-forum] Abinip slower than Abinis with PAW
  • Date: Tue, 3 Jul 2007 09:18:35 -0400
Dear Gilles

This is the corresponding Abinis output file:

.Version 5.3.4 of ABINIT
.(sequential version, prepared for a ia64_linux_intel computer)

.Copyright (C) 1998-2007 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).

ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see
~abinit/doc/developers/contributors.txt .
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .

.Starting date : Tue 26 Jun 2007.

- input file -> cellYSZ100s.in
- output file -> cellYSZ100s.out
- root for input files -> cellYSZ100si
- root for output files -> cellYSZ100so


Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 17 ixc =
7
lmnmax = 15 lnmax = 5 mband = 384 mffmem =
1
P mgfft = 72 mkmem = 1 mpssoang= 3 mpw =
9655
mqgrid = 3001 natom = 93 nfft = 373248 nkpt =
1
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 1 n1xccc = 1 ntypat = 3 occopt =
1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 108 nfftf = 1259712
================================================================================
P This job should need less than 675.469 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 56.574 Mbytes ; DEN or POT disk file : 9.613 Mbytes.
================================================================================

-outvars: echo values of preprocessed input variables --------
acell 1.9086233862E+01 1.9086233862E+01 1.9086233862E+01 Bohr
amu 1.59994000E+01 9.12240000E+01 8.89058500E+01
diemac 3.00000000E+00
diemix 3.00000000E-01
ecut 1.50000000E+01 Hartree
istwfk 2
ixc 7
P mkmem 1
natom 93
nband 384
ngfft 72 72 72
ngfftdg 108 108 108
nkpt 1
nstep 1000
nsym 1
ntypat 3
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
pawecutdg 3.50000000E+01 Hartree
pawsphmix 3.0000000000E-01
spgroup 1
toldfe 1.00000000E-08 Hartree
typat 2 2 2 2 3 2 2 3 3 2 2 2 2 2 2 2 2 3 2 2
2 2 2 3 2 2 2 2 2 2 3 2 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1
useylm 1
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 5.0500000000E+00 0.0000000000E+00
5.0500000000E+00 0.0000000000E+00 0.0000000000E+00
5.0500000000E+00 5.0500000000E+00 0.0000000000E+00
2.5250000000E+00 2.5250000000E+00 0.0000000000E+00
2.5250000000E+00 7.5750000000E+00 0.0000000000E+00
7.5750000000E+00 2.5250000000E+00 0.0000000000E+00
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2.5250000000E+00 0.0000000000E+00 2.5250000000E+00
2.5250000000E+00 5.0500000000E+00 2.5250000000E+00
7.5750000000E+00 0.0000000000E+00 2.5250000000E+00
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1.2500000000E-01 1.2500000000E-01 -1.2500000000E-01
1.2500000000E-01 6.2500000000E-01 -1.2500000000E-01
3.7500000000E-01 3.7500000000E-01 -1.2500000000E-01
3.7500000000E-01 8.7500000000E-01 -1.2500000000E-01
6.2500000000E-01 1.2500000000E-01 -1.2500000000E-01
6.2500000000E-01 6.2500000000E-01 -1.2500000000E-01
8.7500000000E-01 8.7500000000E-01 -1.2500000000E-01
1.2500000000E-01 1.2500000000E-01 1.2500000000E-01
1.2500000000E-01 3.7500000000E-01 1.2500000000E-01
1.2500000000E-01 6.2500000000E-01 1.2500000000E-01
1.2500000000E-01 8.7500000000E-01 1.2500000000E-01
3.7500000000E-01 1.2500000000E-01 1.2500000000E-01
3.7500000000E-01 3.7500000000E-01 1.2500000000E-01
3.7500000000E-01 6.2500000000E-01 1.2500000000E-01
3.7500000000E-01 8.7500000000E-01 1.2500000000E-01
6.2500000000E-01 1.2500000000E-01 1.2500000000E-01
6.2500000000E-01 3.7500000000E-01 1.2500000000E-01
6.2500000000E-01 6.2500000000E-01 1.2500000000E-01
6.2500000000E-01 8.7500000000E-01 1.2500000000E-01
8.7500000000E-01 1.2500000000E-01 1.2500000000E-01
8.7500000000E-01 3.7500000000E-01 1.2500000000E-01
8.7500000000E-01 6.2500000000E-01 1.2500000000E-01
8.7500000000E-01 8.7500000000E-01 1.2500000000E-01
1.2500000000E-01 1.2500000000E-01 3.7500000000E-01
1.2500000000E-01 3.7500000000E-01 3.7500000000E-01
1.2500000000E-01 6.2500000000E-01 3.7500000000E-01
1.2500000000E-01 8.7500000000E-01 3.7500000000E-01
3.7500000000E-01 1.2500000000E-01 3.7500000000E-01
3.7500000000E-01 6.2500000000E-01 3.7500000000E-01
3.7500000000E-01 8.7500000000E-01 3.7500000000E-01
6.2500000000E-01 1.2500000000E-01 3.7500000000E-01
6.2500000000E-01 3.7500000000E-01 3.7500000000E-01
6.2500000000E-01 6.2500000000E-01 3.7500000000E-01
6.2500000000E-01 8.7500000000E-01 3.7500000000E-01
8.7500000000E-01 1.2500000000E-01 3.7500000000E-01
8.7500000000E-01 3.7500000000E-01 3.7500000000E-01
8.7500000000E-01 6.2500000000E-01 3.7500000000E-01
8.7500000000E-01 8.7500000000E-01 3.7500000000E-01
1.2500000000E-01 1.2500000000E-01 6.2500000000E-01
1.2500000000E-01 3.7500000000E-01 6.2500000000E-01
1.2500000000E-01 6.2500000000E-01 6.2500000000E-01
1.2500000000E-01 8.7500000000E-01 6.2500000000E-01
3.7500000000E-01 1.2500000000E-01 6.2500000000E-01
3.7500000000E-01 3.7500000000E-01 6.2500000000E-01
3.7500000000E-01 6.2500000000E-01 6.2500000000E-01
3.7500000000E-01 8.7500000000E-01 6.2500000000E-01
6.2500000000E-01 1.2500000000E-01 6.2500000000E-01
6.2500000000E-01 3.7500000000E-01 6.2500000000E-01
6.2500000000E-01 6.2500000000E-01 6.2500000000E-01
6.2500000000E-01 8.7500000000E-01 6.2500000000E-01
8.7500000000E-01 1.2500000000E-01 6.2500000000E-01
8.7500000000E-01 3.7500000000E-01 6.2500000000E-01
8.7500000000E-01 6.2500000000E-01 6.2500000000E-01
8.7500000000E-01 8.7500000000E-01 6.2500000000E-01
1.2500000000E-01 3.7500000000E-01 8.7500000000E-01
1.2500000000E-01 8.7500000000E-01 8.7500000000E-01
3.7500000000E-01 1.2500000000E-01 8.7500000000E-01
6.2500000000E-01 3.7500000000E-01 8.7500000000E-01
6.2500000000E-01 8.7500000000E-01 8.7500000000E-01
8.7500000000E-01 1.2500000000E-01 8.7500000000E-01
8.7500000000E-01 6.2500000000E-01 8.7500000000E-01
znucl 8.00000 40.00000 39.00000

================================================================================

chkinp: Checking input parameters for consistency.

================================================================================
== DATASET 1
==================================================================

Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 19.0862339 0.0000000 0.0000000 G(1)= 0.0523938 0.0000000
0.0000000
R(2)= 0.0000000 19.0862339 0.0000000 G(2)= 0.0000000 0.0523938
0.0000000
R(3)= 0.0000000 0.0000000 19.0862339 G(3)= 0.0000000 0.0000000
0.0523938
Unit cell volume ucvol= 6.9528158E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees

Coarse grid specifications (used for wave-functions):

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 72 72 72
ecut(hartree)= 15.000 => boxcut(ratio)= 2.16372

Fine grid specifications (used for densities):

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 108 108 108
ecut(hartree)= 35.000 => boxcut(ratio)= 2.12473

--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is O.pawlda2
- pspatm: opening atomic psp file O.pawlda2
Paw atomic data for element O - Generated by AtomPAW (N. Holzwarth) +
AtomPAW2Abinit v3.1.1
8.00000 6.00000 20070508 znucl, zion, pspdat
7 7 1 0 1310 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 3 (lmn_size= 7), orbitals= 0 1 1
Spheres core radius: rc_sph= 1.40645950
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1310 , AA= 0.72565E-03 BB=
0.58052E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1305 , AA= 0.72565E-03 BB=
0.58052E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1329 , AA= 0.72565E-03 BB=
0.58052E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1642 , AA= 0.72565E-03 BB=
0.58052E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
pspatm: atomic psp has been read and splines computed

- pspini: atom type 2 psp file is Zr.pawlda2
- pspatm: opening atomic psp file Zr.pawlda2
Paw atomic data for element Zr - Generated by AtomPAW (N. Holzwarth) +
AtomPAW2Abinit v3.1.1
40.00000 12.00000 20070601 znucl, zion, pspdat
7 7 2 0 1443 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 5 (lmn_size= 15), orbitals= 0 0 1 2 2
Spheres core radius: rc_sph= 2.00272065
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1443 , AA= 0.16374E-03 BB=
0.65496E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1438 , AA= 0.16374E-03 BB=
0.65496E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1504 , AA= 0.16374E-03 BB=
0.65496E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1683 , AA= 0.16374E-03 BB=
0.65496E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
pspatm: atomic psp has been read and splines computed

- pspini: atom type 3 psp file is Y.pawlda2
- pspatm: opening atomic psp file Y.pawlda2
Paw atomic data for element Y - Generated by AtomPAW (N. Holzwarth) +
AtomPAW2Abinit v3.1.1
39.00000 11.00000 20070601 znucl, zion, pspdat
7 7 2 0 1442 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 5 (lmn_size= 15), orbitals= 0 0 1 2 2
Spheres core radius: rc_sph= 2.00288345
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1442 , AA= 0.16764E-03 BB=
0.65379E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1437 , AA= 0.16764E-03 BB=
0.65379E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1513 , AA= 0.16764E-03 BB=
0.65379E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1683 , AA= 0.16764E-03 BB=
0.65379E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
pspatm: atomic psp has been read and splines computed

7.08632448E+05 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------

P newkpt: treating 384 bands with npw= 9655 for ikpt= 1

setup2: Arith. and geom. avg. npw (full set) are 19309.000 19309.000

================================================================================

iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -2475.3806447379 -2.475E+03 8.242E-01 6.194E+03 3.668E-01
3.668E-01
ETOT 2 -2471.3477115907 4.033E+00 8.440E-03 2.199E+03 4.932E-01
4.280E-01
ETOT 3 -2465.9401426578 5.408E+00 5.777E-03 6.889E+02 3.044E-01
1.779E-01
ETOT 4 -2463.9979083712 1.942E+00 1.170E-02 1.833E+02 8.258E-01
6.479E-01
ETOT 5 -2463.8217259951 1.762E-01 2.897E-03 3.920E+01 8.209E-01
2.049E-01
ETOT 6 -2463.8739217993 -5.220E-02 2.140E-03 2.418E+01 3.708E-02
1.971E-01
ETOT 7 -2463.8851206734 -1.120E-02 5.164E-04 1.025E+01 6.563E-02
1.322E-01
ETOT 8 -2463.8565994753 2.852E-02 2.560E-03 1.680E+00 1.667E-01
8.575E-02
ETOT 9 -2463.8568353687 -2.359E-04 2.742E-04 7.346E+00 2.081E-01
2.485E-01
ETOT 10 -2463.8534083721 3.427E-03 3.309E-04 9.391E-01 2.161E-01
8.801E-02
ETOT 11 -2463.8513143822 2.094E-03 7.209E-05 2.074E-01 9.607E-03
9.368E-02
ETOT 12 -2463.8508541815 4.602E-04 1.231E-04 4.878E-02 1.655E-02
8.756E-02
ETOT 13 -2463.8508916351 -3.745E-05 3.707E-05 4.288E-02 5.492E-03
8.662E-02
ETOT 14 -2463.8507869520 1.047E-04 8.902E-05 3.250E-02 2.687E-03
8.840E-02
ETOT 15 -2463.8506993169 8.764E-05 2.336E-05 1.986E-02 2.599E-03
8.954E-02
ETOT 16 -2463.8506347175 6.460E-05 8.617E-05 1.305E-02 2.668E-03
9.078E-02
ETOT 17 -2463.8506057896 2.893E-05 2.126E-05 9.182E-03 1.579E-03
9.143E-02
ETOT 18 -2463.8505297544 7.604E-05 9.006E-05 3.474E-03 1.475E-02
9.828E-02
ETOT 19 -2463.8505245875 5.167E-06 2.048E-05 5.750E-04 4.543E-03
9.604E-02
ETOT 20 -2463.8505244163 1.712E-07 7.226E-05 1.930E-04 9.746E-04
9.581E-02
ETOT 21 -2463.8505252638 -8.476E-07 1.910E-05 7.724E-05 4.584E-04
9.594E-02
ETOT 22 -2463.8505259176 -6.538E-07 5.220E-05 8.419E-06 5.835E-04
9.564E-02
ETOT 23 -2463.8505259737 -5.607E-08 2.583E-05 3.199E-06 8.834E-05
9.568E-02
ETOT 24 -2463.8505258136 1.600E-07 3.383E-05 3.953E-07 2.795E-05
9.566E-02
ETOT 25 -2463.8505257400 7.369E-08 2.873E-05 8.467E-08 2.502E-05
9.565E-02
ETOT 26 -2463.8505257465 -6.499E-09 2.103E-05 1.939E-08 5.565E-06
9.565E-02
ETOT 27 -2463.8505257722 -2.579E-08 2.793E-05 5.211E-09 2.593E-06
9.565E-02
ETOT 28 -2463.8505257974 -2.519E-08 1.334E-05 1.698E-09 1.576E-06
9.565E-02
ETOT 29 -2463.8505257981 -6.812E-10 2.492E-05 3.528E-10 8.197E-07
9.565E-02
ETOT 30 -2463.8505257932 4.959E-09 1.053E-05 1.403E-10 1.440E-07
9.565E-02

At SCF step 30, etot is converged :
for the second time, diff in etot= 4.959E-09 < toldfe= 1.000E-08

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.91969403E-04 sigma(3 2)= 6.70081574E-06
sigma(2 2)= 4.97567805E-04 sigma(3 1)= 4.86822687E-06
sigma(3 3)= 4.87003780E-04 sigma(2 1)= 6.48528548E-06


PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close...
Compensation charge over spherical meshes = 26.791856028917358
Compensation charge over fine fft grid = 26.790294428635345

==== Results concerning PAW augmentation regions ====

Total pseudopotential strength Dij (hartree):
Atom # 1
2.04977 -0.64372 0.00006 -0.00012 -0.00007 0.00006 0.00002
0.00001 -0.00001 0.00000 -0.00160 -0.00048 ...
-0.64372 0.20494 -0.00002 0.00003 0.00002 -0.00001 0.00000
0.00000 0.00000 0.00000 0.00032 0.00010 ...
0.00006 -0.00002 0.18160 0.00003 0.00011 0.00000 -0.00001
0.00000 0.00000 0.00001 -0.00012 -0.00009 ...
-0.00012 0.00003 0.00003 0.18162 -0.00001 0.00000 0.00000
0.00001 0.00000 0.00000 -0.00001 0.00007 ...
-0.00007 0.00002 0.00011 -0.00001 0.18159 0.00000 0.00000
0.00000 -0.00001 0.00001 0.00007 -0.00001 ...
0.00006 -0.00001 0.00000 0.00000 0.00000 0.01163 0.00000
-0.00004 0.00002 0.00000 -0.73947 0.00006 ...
0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.01163
0.00001 0.00006 -0.00001 0.00006 -0.73965 ...
0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00001
0.01143 0.00000 0.00000 0.00084 -0.00014 ...
-0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00006
0.00000 0.01163 -0.00001 -0.00033 -0.00113 ...
0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001
0.00000 -0.00001 0.01141 0.00000 0.00022 ...
-0.00160 0.00032 -0.00012 -0.00001 0.00007 -0.73947 0.00006
0.00084 -0.00033 0.00000 27.93782 -0.00117 ...
-0.00048 0.00010 -0.00009 0.00007 -0.00001 0.00006 -0.73965
-0.00014 -0.00113 0.00022 -0.00117 27.94099 ...
... only 12 components have been written...
Atom # 93
0.88606 0.00056 0.00015 -0.00019 -0.00390 -0.00106 0.00134
0.00056 -0.19520 0.00010 -0.00013 0.40895 -0.00047 0.00062
0.00015 0.00010 -0.19390 -0.00011 -0.00047 0.40259 0.00052
-0.00019 -0.00013 -0.00011 -0.19426 0.00062 0.00052 0.40434
-0.00390 0.40895 -0.00047 0.00062 2.46940 0.00232 -0.00312
-0.00106 -0.00047 0.40259 0.00052 0.00232 2.50133 -0.00261
0.00134 0.00062 0.00052 0.40434 -0.00312 -0.00261 2.49253


Augmentation waves occupancies Rhoij:
Atom # 1
1.96390 -0.12331 -0.00011 0.00029 0.00017 -0.00249 -0.00074
-0.00009 0.00021 0.00017 0.00000 0.00000 ...
-0.12331 0.83287 0.00633 -0.01291 -0.00717 0.02365 0.00572
0.00038 -0.00027 -0.00253 -0.00001 0.00000 ...
-0.00011 0.00633 2.19636 0.00205 0.00736 -0.00592 -0.01069
-0.00078 0.00074 -0.00029 -0.00002 -0.00004 ...
0.00029 -0.01291 0.00205 2.19689 -0.00030 0.00003 0.00420
-0.00374 -0.00514 -0.00060 0.00001 0.00002 ...
0.00017 -0.00717 0.00736 -0.00030 2.19645 0.00442 0.00071
0.00089 -0.01035 -0.00220 0.00002 0.00001 ...
-0.00249 0.02365 -0.00592 0.00003 0.00442 0.48995 -0.00009
0.00715 0.00604 -0.00002 0.00579 -0.00001 ...
-0.00074 0.00572 -0.01069 0.00420 0.00071 -0.00009 0.49031
-0.00037 0.02332 0.00135 -0.00001 0.00578 ...
-0.00009 0.00038 -0.00078 -0.00374 0.00089 0.00715 -0.00037
0.19289 -0.00089 0.00183 0.00003 0.00000 ...
0.00021 -0.00027 0.00074 -0.00514 -0.01035 0.00604 0.02332
-0.00089 0.49042 -0.00166 0.00002 0.00006 ...
0.00017 -0.00253 -0.00029 -0.00060 -0.00220 -0.00002 0.00135
0.00183 -0.00166 0.18372 0.00000 0.00001 ...
0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00579 -0.00001
0.00003 0.00002 0.00000 0.00008 0.00000 ...
0.00000 0.00000 -0.00004 0.00002 0.00001 -0.00001 0.00578
0.00000 0.00006 0.00001 0.00000 0.00008 ...
... only 12 components have been written...
Atom # 93
1.81772 0.05492 0.01387 -0.01758 0.00024 0.00002 0.00003
0.05492 1.77436 0.00427 -0.00774 0.04148 -0.00058 0.00055
0.01387 0.00427 1.90338 -0.00456 -0.00058 0.04053 0.00068
-0.01758 -0.00774 -0.00456 1.87677 0.00056 0.00068 0.04135
0.00024 0.04148 -0.00058 0.00056 0.00110 -0.00002 0.00002
0.00002 -0.00058 0.04053 0.00068 -0.00002 0.00104 0.00002
0.00003 0.00055 0.00068 0.04135 0.00002 0.00002 0.00106


================================================================================

----iterations are completed or convergence reached----

Mean square residual over all n,k,spin= 6.3025E-08; max= 1.0530E-05
0.0000 0.0000 0.0000 1 1.05303E-05 kpt; spin; max resid(k); each
band:
6.18E-13 5.56E-12 1.49E-12 5.50E-12 3.13E-12 8.89E-12 4.08E-11 8.97E-12
2.97E-11 4.63E-12 6.05E-12 7.97E-12 5.82E-14 2.74E-13 3.64E-12 4.08E-16
2.59E-14 3.02E-14 1.38E-12 2.40E-15 6.67E-14 5.33E-16 3.18E-15 3.23E-13
4.25E-13 3.80E-14 2.37E-12 3.57E-12 9.46E-13 8.35E-13 7.51E-17 3.80E-16
1.20E-13 7.61E-15 3.88E-16 3.26E-14 3.29E-13 3.08E-16 8.80E-13 6.10E-13
1.63E-14 1.92E-16 2.18E-16 2.06E-16 1.37E-16 4.09E-15 1.99E-15 2.10E-13
1.58E-16 1.19E-15 2.70E-15 3.44E-16 1.41E-16 8.64E-15 4.15E-14 5.27E-14
1.09E-16 2.10E-13 1.98E-14 5.60E-14 1.42E-16 2.75E-13 8.76E-15 8.83E-15
1.68E-13 1.15E-15 2.21E-16 3.67E-16 1.06E-16 2.52E-16 1.63E-15 1.12E-16
4.33E-16 5.21E-15 3.78E-15 7.09E-15 1.14E-12 1.01E-13 8.36E-17 9.36E-16
1.15E-16 4.25E-13 1.69E-15 1.84E-14 1.79E-16 1.24E-15 1.34E-15 5.44E-16
2.94E-16 4.88E-17 9.92E-17 9.84E-17 8.51E-17 1.21E-14 2.62E-15 3.46E-17
9.24E-14 5.79E-17 5.76E-17 1.04E-15 7.69E-14 7.98E-13 5.65E-15 1.03E-15
1.32E-14 9.23E-17 1.28E-15 4.03E-16 3.66E-16 4.44E-15 9.51E-11 1.04E-15
4.90E-14 1.58E-13 4.31E-13 2.75E-12 2.11E-15 2.34E-15 1.19E-12 6.48E-15
1.80E-16 3.26E-13 7.46E-13 1.30E-12 2.14E-14 4.39E-15 1.45E-13 1.91E-15
8.56E-16 3.29E-15 1.13E-15 8.83E-16 1.36E-13 2.76E-14 1.77E-15 8.52E-16
1.54E-15 3.75E-14 6.73E-16 1.25E-12 3.66E-13 7.09E-13 1.38E-15 5.04E-16
1.12E-13 2.78E-14 1.02E-12 8.69E-16 1.16E-13 1.06E-13 5.30E-16 3.66E-12
9.75E-15 7.92E-14 1.01E-12 4.74E-14 3.07E-15 2.51E-15 8.08E-16 4.63E-15
8.31E-14 3.09E-14 3.06E-13 5.16E-16 3.30E-15 3.98E-15 4.66E-15 1.26E-13
5.43E-15 8.54E-16 1.46E-15 9.26E-13 8.70E-14 2.67E-16 7.53E-14 2.94E-14
7.95E-14 6.71E-16 3.30E-16 9.20E-15 5.48E-16 7.17E-13 3.70E-14 6.62E-13
1.66E-12 1.22E-15 3.69E-15 1.98E-16 7.44E-15 2.05E-15 1.43E-14 1.08E-14
5.46E-15 3.50E-15 1.36E-14 2.49E-15 5.66E-15 3.68E-14 2.50E-15 3.16E-14
1.69E-14 3.09E-15 7.59E-15 1.25E-15 2.42E-14 2.76E-15 7.38E-15 8.32E-16
8.86E-13 1.27E-14 1.66E-14 1.05E-14 7.01E-15 1.37E-15 3.76E-15 1.16E-15
7.66E-15 6.51E-16 1.04E-14 1.20E-14 1.02E-14 9.88E-15 1.76E-15 6.60E-14
2.70E-14 9.95E-15 6.41E-15 3.29E-14 2.32E-15 3.45E-15 1.81E-15 6.07E-15
1.25E-14 1.26E-14 2.21E-15 3.99E-15 9.11E-15 4.87E-13 1.46E-14 1.16E-14
2.08E-15 1.02E-13 9.53E-15 2.68E-15 2.16E-14 3.96E-15 1.62E-14 2.80E-14
8.68E-15 1.36E-14 4.21E-15 5.01E-15 4.84E-14 1.22E-14 9.00E-15 2.44E-14
1.21E-15 8.61E-15 1.27E-15 3.17E-15 9.86E-15 1.64E-15 5.16E-13 3.30E-15
8.09E-15 7.16E-15 1.12E-14 3.07E-14 7.02E-14 8.09E-16 2.10E-13 6.80E-15
1.68E-13 1.07E-15 2.22E-15 1.41E-13 2.50E-13 2.18E-14 1.40E-13 1.68E-14
4.15E-13 1.79E-14 3.89E-13 3.75E-14 4.51E-13 2.14E-14 1.21E-12 5.41E-13
5.60E-14 4.46E-15 7.38E-15 4.45E-13 1.32E-14 1.20E-13 1.80E-13 1.31E-15
1.27E-13 1.82E-14 7.67E-15 4.46E-15 2.64E-15 2.49E-15 8.18E-14 1.72E-15
2.83E-15 6.60E-15 8.54E-13 1.29E-15 1.13E-13 2.13E-13 1.15E-15 6.83E-15
7.66E-13 1.44E-15 6.29E-14 1.30E-13 1.50E-14 3.33E-13 3.98E-14 7.26E-14
8.59E-13 1.24E-13 1.67E-14 4.98E-16 2.18E-15 1.20E-14 1.26E-14 1.84E-13
1.36E-14 6.72E-14 8.73E-15 9.71E-15 9.56E-15 8.70E-16 6.12E-15 1.25E-13
7.31E-16 6.94E-15 4.93E-14 2.08E-14 3.90E-15 2.15E-14 4.02E-15 2.62E-14
2.82E-14 7.54E-15 1.68E-14 3.12E-15 6.93E-13 2.40E-15 1.08E-15 1.54E-15
3.06E-15 1.93E-14 1.64E-15 9.72E-14 6.22E-15 2.43E-15 5.05E-14 2.29E-14
5.76E-15 1.26E-14 2.92E-14 1.26E-15 1.32E-13 1.56E-15 4.22E-16 1.69E-15
1.16E-14 2.17E-15 1.66E-15 1.16E-15 1.13E-15 2.18E-15 6.47E-16 1.85E-07
6.64E-09 1.80E-07 1.46E-06 7.64E-07 2.05E-06 1.31E-07 1.05E-05 8.90E-06
reduced coordinates (array xred) for 93 atoms
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0.250000000000 0.000000000000 0.250000000000
0.250000000000 0.500000000000 0.250000000000
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0.000000000000 0.750000000000 0.250000000000
0.500000000000 0.250000000000 0.250000000000
0.500000000000 0.750000000000 0.250000000000
0.000000000000 0.000000000000 0.500000000000
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rms dE/dt= 5.9539E-01; max dE/dt= 1.4539E+00; dE/dt below (all hartree)
1 -0.224477788402 0.140071491548 -0.372621554832
2 -0.663067654825 -0.881264652718 -1.237438905018
3 0.126385172640 -0.171067340230 -0.068669056991
4 -1.090283949177 0.688717553751 -0.917333823335
5 0.047044165060 0.707982281943 -0.184108374733
6 0.861590616517 -1.529698070962 -1.082327732997
7 1.011492405874 1.262240945537 -0.724348756145
8 -0.043957599455 -0.394236588735 -0.306438352771
9 0.118990478275 -0.046059372805 0.158720744907
10 1.427079147003 -0.703581479309 0.692235681223
11 -0.224056534609 0.658255323285 -0.203430983157
12 -0.398864666981 -0.922021272714 -0.386937268694
13 -0.326442017173 0.597272867898 -0.026398393817
14 0.559394799289 -0.234542160135 -0.538556756869
15 -0.492520706150 1.453904109207 1.024861240624
16 -0.622784109158 -0.751004439612 -0.040943706792
17 0.226270520178 0.468376177435 0.417278307644
18 0.268582347665 -0.518434478579 0.120828641059
19 -0.183999279112 0.156351130184 -0.054288930533
20 -1.400085244956 -0.851586057334 -0.867272273124
21 0.909342123675 1.259173763472 -0.775364494314
22 0.623985750898 -0.548184642636 0.268874386306
23 -0.044798668391 0.365739708738 -0.110696802559
24 -0.384569516440 -0.032151474449 0.239270483603
25 -0.136588284684 -0.383686168740 -0.138683982986
26 1.087929249979 0.873022902404 1.098058937300
27 0.209843786955 0.349470283173 0.154874223308
28 0.614772567788 -1.036861630389 1.412730392786
29 -0.981459248414 1.066398482327 0.900327509384
30 0.460186883621 -0.366581806847 0.645181757641
31 -0.039906846173 0.565578602776 0.041569900263
32 -1.227732471676 -1.354369009672 0.848424263259
33 0.541759218046 0.219738735512 0.587545007983
34 -0.833758578384 0.152749633376 -0.138259054076
35 -0.012185074565 -1.825645844663 -0.004515607595
36 0.090407965909 1.010616082072 0.045951153662
37 -0.597304407074 0.117612582433 -0.535107750347
38 1.228926515205 0.484604067403 0.373377102271
39 -0.399136196749 -0.364560802311 0.369955516471
40 0.869384731426 -0.063859002820 0.016574542365
41 0.371643557010 -0.672724202315 -0.343454445641
42 -0.214907006379 0.401222641187 0.213801069020
43 0.051384869980 0.731782412288 0.721822525828
44 -0.989843323365 -0.240190656042 -0.186292336149
45 -0.432824629156 -0.556274943544 -1.198788498256
46 0.147348664271 0.184749113920 0.803698321821
47 -0.240232413203 0.670854528109 0.567903223888
48 -0.079903951907 -0.552703258613 0.015876945701
49 0.186838023790 -0.015850131093 0.234833474001
50 0.571238751929 0.578972143514 -0.189374104928
51 0.387388679328 -0.380373345175 -0.369011135552
52 0.205820927883 -0.269475154776 0.163695805096
53 0.062173779237 0.022387024008 1.002066741573
54 -0.488514876040 0.656434601452 -0.090288646912
55 -0.386472716437 -0.418759039286 -0.308871734382
56 0.272084439122 -0.590935816317 -0.553630276273
57 -1.373297919686 0.271236016493 0.338981268746
58 -0.702396177143 -0.146483409758 0.485268969110
59 0.283883002436 0.418672107798 -0.463380770307
60 -0.381207047860 -1.402469857000 -0.352849586107
61 0.008513525447 0.999666672770 -0.036204941563
62 -0.350378147781 0.505213366006 -0.443237874449
63 0.095844632630 -0.257569498628 0.115501598646
64 0.940337834876 0.011279234086 0.020998635391
65 0.643139753435 0.633675017556 0.262020498122
66 0.439471062474 -0.399707352585 0.369785745729
67 0.054915118793 -0.106831819875 -0.027018175610
68 0.445290967659 0.449277947665 0.401202765351
69 0.037770146739 0.122152782556 0.852949674205
70 -0.374303305780 -0.490746253571 0.367534751739
71 0.014904460329 -0.440677128346 -0.048296138942
72 -0.602406779509 0.292511793452 -0.626500067591
73 -0.641990659828 -0.247796592608 -0.567610102691
74 -0.108567153164 -0.007340694821 -0.065753115953
75 0.531019536422 0.235287803399 0.494437770726
76 0.374476074946 -0.537220008109 1.171714052101
77 -0.077000331812 0.143340935819 -0.757125808420
78 -0.024678283372 0.203422369160 -0.163548480170
79 -0.415216738254 0.301069260915 0.416091448255
80 -0.322617484277 -0.545215421204 0.425737359267
81 0.599686958469 0.725403927571 -0.451000370820
82 0.663628508941 -0.069823727218 -0.616428371317
83 -0.120534738604 -0.235730393122 -0.125062429133
84 0.306912825714 0.422024518335 -1.311827471653
85 0.095664943825 0.189986423040 -1.021447753154
86 -0.413083697369 -0.433922084977 -0.440993609747
87 1.194822122032 -0.517484736976 0.389543053548
88 -0.213145823569 0.204303703289 -0.064800586195
89 0.032995277378 0.816874420254 0.084891234699
90 -1.171189853772 -0.426808682821 -0.486530602448
91 0.534556135939 -0.176392383169 0.484251611033
92 0.012460086397 -1.034971224953 -0.015871647844
93 -0.396856393494 1.364505554559 0.217266973889

cartesian coordinates (angstrom) at end:
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2 0.00000000000000 5.05000000000000 0.00000000000000
3 5.05000000000000 0.00000000000000 0.00000000000000
4 5.05000000000000 5.05000000000000 0.00000000000000
5 2.52500000000000 2.52500000000000 0.00000000000000
6 2.52500000000000 7.57500000000000 0.00000000000000
7 7.57500000000000 2.52500000000000 0.00000000000000
8 7.57500000000000 7.57500000000000 0.00000000000000
9 2.52500000000000 0.00000000000000 2.52500000000000
10 2.52500000000000 5.05000000000000 2.52500000000000
11 7.57500000000000 0.00000000000000 2.52500000000000
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15 5.05000000000000 2.52500000000000 2.52500000000000
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23 7.57500000000000 2.52500000000000 5.05000000000000
24 7.57500000000000 7.57500000000000 5.05000000000000
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26 2.52500000000000 5.05000000000000 7.57500000000000
27 7.57500000000000 0.00000000000000 7.57500000000000
28 7.57500000000000 5.05000000000000 7.57500000000000
29 0.00000000000000 2.52500000000000 7.57500000000000
30 0.00000000000000 7.57500000000000 7.57500000000000
31 5.05000000000000 2.52500000000000 7.57500000000000
32 5.05000000000000 7.57500000000000 7.57500000000000
33 1.26250000000000 1.26250000000000 -1.26250000000000
34 1.26250000000000 6.31250000000000 -1.26250000000000
35 3.78750000000000 3.78750000000000 -1.26250000000000
36 3.78750000000000 8.83750000000000 -1.26250000000000
37 6.31250000000000 1.26250000000000 -1.26250000000000
38 6.31250000000000 6.31250000000000 -1.26250000000000
39 8.83750000000000 8.83750000000000 -1.26250000000000
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49 6.31250000000000 3.78750000000000 1.26250000000000
50 6.31250000000000 6.31250000000000 1.26250000000000
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52 8.83750000000000 1.26250000000000 1.26250000000000
53 8.83750000000000 3.78750000000000 1.26250000000000
54 8.83750000000000 6.31250000000000 1.26250000000000
55 8.83750000000000 8.83750000000000 1.26250000000000
56 1.26250000000000 1.26250000000000 3.78750000000000
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58 1.26250000000000 6.31250000000000 3.78750000000000
59 1.26250000000000 8.83750000000000 3.78750000000000
60 3.78750000000000 1.26250000000000 3.78750000000000
61 3.78750000000000 6.31250000000000 3.78750000000000
62 3.78750000000000 8.83750000000000 3.78750000000000
63 6.31250000000000 1.26250000000000 3.78750000000000
64 6.31250000000000 3.78750000000000 3.78750000000000
65 6.31250000000000 6.31250000000000 3.78750000000000
66 6.31250000000000 8.83750000000000 3.78750000000000
67 8.83750000000000 1.26250000000000 3.78750000000000
68 8.83750000000000 3.78750000000000 3.78750000000000
69 8.83750000000000 6.31250000000000 3.78750000000000
70 8.83750000000000 8.83750000000000 3.78750000000000
71 1.26250000000000 1.26250000000000 6.31250000000000
72 1.26250000000000 3.78750000000000 6.31250000000000
73 1.26250000000000 6.31250000000000 6.31250000000000
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75 3.78750000000000 1.26250000000000 6.31250000000000
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77 3.78750000000000 6.31250000000000 6.31250000000000
78 3.78750000000000 8.83750000000000 6.31250000000000
79 6.31250000000000 1.26250000000000 6.31250000000000
80 6.31250000000000 3.78750000000000 6.31250000000000
81 6.31250000000000 6.31250000000000 6.31250000000000
82 6.31250000000000 8.83750000000000 6.31250000000000
83 8.83750000000000 1.26250000000000 6.31250000000000
84 8.83750000000000 3.78750000000000 6.31250000000000
85 8.83750000000000 6.31250000000000 6.31250000000000
86 8.83750000000000 8.83750000000000 6.31250000000000
87 1.26250000000000 3.78750000000000 8.83750000000000
88 1.26250000000000 8.83750000000000 8.83750000000000
89 3.78750000000000 1.26250000000000 8.83750000000000
90 6.31250000000000 3.78750000000000 8.83750000000000
91 6.31250000000000 8.83750000000000 8.83750000000000
92 8.83750000000000 1.26250000000000 8.83750000000000
93 8.83750000000000 6.31250000000000 8.83750000000000

cartesian forces (hartree/bohr) at end:
1 0.01176126020563 -0.00733870132356 0.01952281279155
2 0.03474064260152 0.04617296324198 0.06483386558586
3 -0.00662177772480 0.00896303918850 0.00359759150209
4 0.05712412052763 -0.03608434418622 0.04806234931975
5 -0.00246480217100 -0.03709369617946 0.00964589409413
6 -0.04514197239369 0.08014684320791 0.05670700445973
7 -0.05299589425369 -0.06613340446285 0.03795113153937
8 0.00230312455414 0.02065572042219 0.01605522444810
9 -0.00623434171109 0.00241339883900 -0.00831622049125
10 -0.07477005588896 0.03686346956764 -0.03626908642389
11 0.01173918912571 -0.03448831268595 0.01065827865164
12 0.02089804852308 0.04830835675595 0.02027286720064
13 0.01710355190682 -0.03129321113650 0.00138287153802
14 -0.02930879024755 0.01228872514427 0.02821678580019
15 0.02580504273915 -0.07617536271671 -0.05369659788572
16 0.03263003524143 0.03934813787071 0.00214495551332
17 -0.01185514897334 -0.02453982587507 -0.02186302939030
18 -0.01407202569150 0.02716291774245 -0.00633090981544
19 0.00964043796367 -0.00819165318163 0.00284416227339
20 0.07335578246847 0.04461798934834 0.04543943530894
21 -0.04764385450947 -0.06597270319055 0.04062403906722
22 -0.03269295456592 0.02872164138965 -0.01408758650259
23 0.00234719133766 -0.01916231298086 0.00579958409378
24 0.02014907150416 0.00168471142711 -0.01253652604114
25 0.00715639659808 0.02010294400378 0.00726593835878
26 -0.05700070969586 -0.04574079867490 -0.05753170213959
27 -0.01099449027338 -0.01830989622426 -0.00811468667234
28 -0.03221024104703 0.05432527756405 -0.07401853017252
29 0.05142238274388 -0.05587247689478 -0.04717180456412
30 -0.02411091221760 0.01920678177421 -0.03380375335078
31 0.00209089026466 -0.02963262867953 -0.00217824452970
32 0.06432556862315 0.07096069037368 -0.04445239713680
33 -0.02838479542644 -0.01151276963572 -0.03078394598214
34 0.04368378585280 -0.00800295713846 0.00724367472559
35 0.00063844177178 0.09565266671578 0.00023634957987
36 -0.00473679575348 -0.05294982590680 -0.00240779497063
37 0.03129505725323 -0.00616199410741 0.02803607930007
38 -0.06438808984861 -0.02539006642460 -0.01956287915169
39 0.02091227499488 0.01910089370061 -0.01938360932690
40 -0.04555033556087 0.00334598879591 -0.00086864316581
41 -0.01947179235511 0.03524674008521 0.01799463759463
42 0.01125981072678 -0.02102139805259 -0.01120208705401
43 -0.00269222812372 -0.03834067505001 -0.03781925314708
44 0.05186165614957 0.01258467121451 0.00976032009518
45 0.02267733942037 0.02914552286183 0.06280882455155
46 -0.00772013436142 -0.00967953098611 -0.04210903585555
47 0.01258670460256 -0.03514843269263 -0.02975483860366
48 0.00418648995300 0.02895838877575 -0.00083209343740
49 -0.00978913130464 0.00083062237669 -0.01230405432178
50 -0.02992933973496 -0.03033436694988 0.00992178562060
51 -0.02029673888105 0.01992937264397 0.01933364926635
52 -0.01078371746714 0.01411899689369 -0.00857688271642
53 -0.00325749989685 -0.00117276683966 -0.05250230784324
54 0.02559516214462 -0.03439291818091 0.00473032361032
55 0.02024878735225 0.02194054438105 0.01618271851681
56 -0.01425551351219 0.03096153711705 0.02900654450863
57 0.07195229315448 -0.01421090701327 -0.01776075130536
58 0.03680121267531 0.00767499406400 -0.02542531736999
59 -0.01487368488111 -0.02193564162401 0.02427803145482
60 0.01997289905418 0.07348087574258 0.01848688454778
61 -0.00044603619075 -0.05237614492915 0.00189667367503
62 0.01835765634570 -0.02646986554851 0.02322266893531
63 -0.00502164329126 0.01349521452606 -0.00605180590991
64 -0.04926783708374 -0.00059078770214 -0.00110043813684
65 -0.03369650522314 -0.03320045747546 -0.01372848537072
66 -0.02302553197463 0.02094235443756 -0.01937471439546
67 -0.00287719121488 0.00559749725820 0.00141534425098
68 -0.02333045882542 -0.02353919736408 -0.02102077091179
69 -0.00197890126530 -0.00639987236854 -0.04468950053703
70 0.01961118588806 0.02571222688289 -0.01925677630424
71 -0.00078088144774 0.02308891598848 0.00253017724975
72 0.03156238984865 -0.01532562545969 0.03282446856024
73 0.03363633909415 0.01298317500636 0.02973900050381
74 0.00568826350689 0.00038478081712 0.00344481431941
75 -0.02782210287530 -0.01232744412831 -0.02590570557450
76 -0.01962019868590 0.02814716270487 -0.06139077225953
77 0.00403435831116 -0.00750999987805 0.03966844531175
78 0.00129300824611 -0.01065789347371 0.00856868343482
79 0.02175479540102 -0.01577398355513 -0.02180084533671
80 0.01690317015928 0.02856607264551 -0.02230623110751
81 -0.03141984890222 -0.03800648210429 0.02362937548758
82 -0.03476998863815 0.00365850327313 0.03229677428872
83 0.00631529058443 0.01235098116585 0.00655225361873
84 -0.01608030445016 -0.02211128709502 0.06873136402223
85 -0.00501222871494 -0.00995393342497 0.05351727199176
86 0.02164303731924 0.02273499371034 0.02310508341695
87 -0.06260123166491 0.02711315718681 -0.02040987449886
88 0.01116753569636 -0.01070406990301 0.00339490768172
89 -0.00172872779494 -0.04279896727150 -0.00444801313615
90 0.06136308695642 0.02236229565966 0.02549093874226
91 -0.02800739870385 0.00924203833406 -0.02537201413140
92 -0.00065281144972 0.05422623207135 0.00083133549124
93 0.02079282747728 -0.07149143422187 -0.01138367892249
frms,max,avg= 3.1194876E-02 9.5652667E-02 -1.962E-08 -1.740E-07 2.402E-07
h/b

cartesian forces (eV/Angstrom) at end:
1 0.60478827721243 -0.37737117050836 1.00390333247570
2 1.78643555374943 2.37430907952819 3.33389119764061
3 -0.34050547919626 0.46089797646055 0.18499558113882
4 2.93744019239150 -1.85553146288581 2.47146521169335
5 -0.12674521544511 -1.90743442586961 0.49601178524849
6 -2.32129340195151 4.12131611581395 2.91599122317482
7 -2.72515827595512 -3.40071616918650 1.95152552198275
8 0.11843141865352 1.06215978137667 0.82559278210509
9 -0.32058271963089 0.12410195000788 -0.42763722389351
10 -3.84483061317987 1.89559569825882 -1.86503129008953
11 0.60365333672443 -1.77346022863471 0.54807068894670
12 1.07462079253468 2.48411542186779 1.04247267844360
13 0.87949994397620 -1.60916151167500 0.07111010899033
14 -1.50711849334990 0.63191161314393 1.45096537056549
15 1.32694856407840 -3.91709439107894 -2.76118990309739
16 1.67790376660568 2.02336247122269 0.11029804008378
17 -0.60961623145212 -1.26188850128312 -1.12424210062785
18 -0.72361260834773 1.39677329965542 -0.32554845089100
19 0.49573121975744 -0.42123171570262 0.14625269498042
20 3.77210575457341 2.29434911216043 2.33658955907245
21 -2.44994534469700 -3.39245257804729 2.08897194444559
22 -1.68113920814806 1.47692608709156 -0.72441277737486
23 0.12069742362417 -0.98536568807095 0.29822658552763
24 1.03610684819315 0.08663133914146 -0.64465404676827
25 0.36799668521350 1.03373487690802 0.37362954866305
26 -2.93109415267901 -2.35208628542064 -2.95839888020351
27 -0.56535938453970 -0.94153265889914 -0.41727393892181
28 -1.65631708259580 2.79351790986940 -3.80618560955104
29 2.64424506609894 -2.87307809316438 -2.42567156210774
30 -1.23983287565801 0.98765236521688 -1.73825877456183
31 0.10751789339714 -1.52377093398528 -0.11200983002093
32 3.30775351859821 3.64894517514164 -2.28583401883010
33 -1.45960477235033 -0.59201037917672 -1.58297404621948
34 2.24631044004953 -0.41152857565894 0.37248470668826
35 0.03282999376822 4.91865756750655 0.01215358326679
36 -0.24357581527559 -2.72278934646450 -0.12381378752875
37 1.60925644280828 -0.31686245651027 1.44167306931719
38 -3.31096848906690 -1.30560962539520 -1.00596362741860
39 1.07535234708084 0.98220738189973 -0.99674520298159
40 -2.34229227894567 0.17205765063191 -0.04466742462763
41 -1.00127975631814 1.81246013104071 0.92532140941092
42 0.57900270992488 -1.08096367995879 -0.57603443951848
43 -0.13843992738366 -1.97155665339035 -1.94474406282964
44 2.66683341136213 0.64712977096341 0.50189580641903
45 1.16611560326209 1.49872294736168 3.22975940759314
46 -0.39698524466427 -0.49774146366703 -2.16533354461259
47 0.64723433197458 -1.80740496198900 -1.53005522054834
48 0.21527795508108 1.48910012637554 -0.04278796214735
49 -0.50337733828122 0.04271231716905 -0.63269987109349
50 -1.53902842892251 -1.55985576436533 0.51019869703105
51 -1.04370020952606 1.02480947930278 0.99417615354122
52 -0.55452101176839 0.72602796452211 -0.44104101356703
53 -0.16750736878485 -0.06030609170540 -2.69977704387531
54 1.31615607067488 -1.76855484627360 0.24324300431482
55 1.04123444293403 1.12822808145772 0.83214879028964
56 -0.73304793084114 1.59210614895775 1.49157639356260
57 3.69993543698408 -0.73075417259050 -0.91329449363183
58 1.89239432034527 0.39466403739282 -1.30742230177159
59 -0.76483557865192 -1.12797597157057 1.24842649180133
60 1.02704769716262 3.77853830894439 0.95063376383171
61 -0.02293610163020 -2.69328948640872 0.09753087545914
62 0.94398858292954 -1.36113512525378 1.19415757258236
63 -0.25822326364683 0.69395178757520 -0.31119635194617
64 -2.53345388086940 -0.03037952314003 -0.05658680050635
65 -1.73274385445860 -1.70723605533734 -0.70594705592216
66 -1.18402038313690 1.07689909411307 -0.99628780724615
67 -0.14795111132941 0.28783486329733 0.07277992292020
68 -1.19970035123070 -1.21043411776371 -1.08093143108390
69 -0.10175918788402 -0.32909464772308 -2.29802636509542
70 1.00844765951678 1.32217578115994 -0.99022318714940
71 -0.04015453592781 1.18727971996563 0.13010693694083
72 1.62300323668888 -0.78807529609231 1.68790192920542
73 1.72964998791151 0.66762165852687 1.52924079276079
74 0.29250225116326 0.01978622387585 0.17713946304473
75 -1.43066995986827 -0.63390262322609 -1.33212485485874
76 -1.00891111618614 1.44738520728877 -3.15684023161263
77 0.20745503202922 -0.38617969577247 2.03983334101541
78 0.06648915302580 -0.54805088230211 0.44061938958270
79 1.11867648548378 -0.81113079485511 -1.12104446823310
80 0.86919590089251 1.46892642114487 -1.14703244777806
81 -1.61567348699227 -1.95437176228485 1.21507126301870
82 -1.78794458752863 0.18812779013882 1.66076680050433
83 0.32474527779144 0.63511294628164 0.33693040615116
84 -0.82688244758094 -1.13700802425485 3.53430861240398
85 -0.25773914669929 -0.51185180349096 2.75196859546760
86 1.11292965422932 1.16908030586167 1.18811108251000
87 -3.21908455285154 1.39421450916938 -1.04951787652680
88 0.57425773738780 -0.55042536961384 0.17457316071803
89 -0.08889475163304 -2.20081124216770 -0.22872601699104
90 3.15541659617889 1.14991540277723 1.31079668818861
91 -1.44019825385712 0.47524468843154 -1.30468133921550
92 -0.03356891226947 2.78842478618662 0.04274898699139
93 1.06921010916391 -3.67623711937034 -0.58537226823526
frms,max,avg= 1.6041049E+00 4.9186576E+00 -1.009E-06 -8.950E-06 1.235E-05
e/A
length scales= 19.086233862435 19.086233862435 19.086233862435 bohr
= 10.100000000000 10.100000000000 10.100000000000 angstroms
prteigrs : about to open file cellYSZ100so_EIG
Fermi (or HOMO) energy (hartree) = 0.31397 Average Vxc (hartree)=
-0.45018
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband=384, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
-1.49174 -1.49121 -1.48813 -1.48782 -1.48765 -1.48511 -1.48239
-1.48179
-1.48080 -1.47955 -1.47923 -1.47728 -1.45738 -1.45592 -1.45551
-1.45297
-1.45296 -1.45220 -1.45212 -1.44791 -1.44703 -1.44618 -1.44466
-1.44320
-1.44285 -1.43860 -1.12147 -1.11679 -1.11475 -1.11367 -1.10452
-1.10013
-0.69388 -0.69328 -0.69239 -0.69177 -0.69068 -0.68844 -0.68754
-0.68679
-0.68593 -0.68551 -0.68369 -0.68268 -0.68210 -0.68154 -0.68056
-0.68018
-0.67964 -0.67937 -0.67884 -0.67797 -0.67779 -0.67708 -0.67665
-0.67542
-0.67516 -0.67475 -0.67456 -0.67392 -0.67318 -0.67249 -0.67228
-0.67105
-0.67038 -0.67002 -0.66944 -0.66798 -0.65894 -0.65828 -0.65575
-0.65488
-0.65422 -0.65319 -0.65288 -0.65202 -0.65094 -0.65084 -0.65040
-0.65024
-0.64986 -0.64978 -0.64840 -0.64802 -0.64741 -0.64634 -0.64609
-0.64454
-0.64441 -0.64372 -0.64363 -0.64309 -0.64260 -0.64199 -0.64146
-0.64070
-0.64039 -0.63948 -0.63784 -0.63758 -0.63716 -0.63648 -0.63574
-0.63546
-0.63372 -0.63314 -0.63214 -0.63183 -0.63090 -0.63065 -0.44014
-0.43158
-0.43138 -0.42908 -0.42683 -0.42499 -0.42345 -0.42236 -0.42168
-0.42012
-0.41766 -0.41548 -0.41307 -0.40998 -0.40770 -0.40544 -0.39996
-0.39908
-0.36505 -0.34440 -0.34280 -0.34093 -0.33507 -0.33303 -0.32976
-0.32808
-0.32688 -0.32507 -0.32356 -0.32015 -0.31905 -0.31730 -0.31619
-0.31450
-0.31362 -0.31165 -0.30990 -0.30941 -0.30789 -0.30590 -0.30356
-0.30255
-0.30060 -0.30013 -0.29849 -0.29732 -0.29663 -0.29413 -0.29190
-0.28947
-0.28818 -0.28736 -0.28597 -0.28423 -0.28327 -0.28087 -0.27758
-0.27554
-0.27429 -0.27346 -0.27255 -0.26929 -0.26859 -0.26755 -0.26542
-0.26344
-0.26211 -0.26165 -0.25762 -0.25553 -0.25281 -0.25119 -0.24894
-0.24216
-0.23848 -0.23561 -0.23443 -0.22751 -0.22621 0.07327 0.07378
0.07555
0.09637 0.09910 0.10141 0.10545 0.10781 0.10856 0.11000
0.11057
0.11186 0.11273 0.11355 0.11667 0.11746 0.11798 0.11857
0.11982
0.12092 0.12126 0.12178 0.12302 0.12341 0.12360 0.12590
0.12612
0.12635 0.12700 0.12750 0.12786 0.12960 0.13028 0.13064
0.13116
0.13191 0.13315 0.13444 0.13514 0.13713 0.13770 0.13848
0.14183
0.14211 0.14298 0.14371 0.14439 0.14553 0.14733 0.14989
0.15049
0.15067 0.15171 0.15379 0.15743 0.15892 0.15968 0.16251
0.16372
0.16390 0.16509 0.16555 0.16884 0.16900 0.17032 0.17087
0.17140
0.17253 0.17423 0.17462 0.17562 0.17753 0.17884 0.17938
0.18100
0.18309 0.18380 0.18444 0.18569 0.18582 0.18717 0.18802
0.18819
0.18950 0.19011 0.19144 0.19188 0.19266 0.19364 0.19455
0.19634
0.19690 0.19754 0.19859 0.20026 0.20125 0.20180 0.20210
0.20402
0.20522 0.20615 0.20767 0.20792 0.20829 0.20989 0.21118
0.21161
0.21194 0.21359 0.21404 0.21447 0.21574 0.21647 0.21718
0.21917
0.21944 0.22027 0.22117 0.22172 0.22355 0.22423 0.22583
0.22656
0.22666 0.22949 0.22981 0.23274 0.23331 0.23394 0.23584
0.23711
0.23770 0.23821 0.23865 0.24037 0.24133 0.24243 0.24429
0.24533
0.24553 0.24684 0.24739 0.24890 0.24965 0.25124 0.25294
0.25442
0.26105 0.26226 0.26475 0.26661 0.26741 0.26929 0.27051
0.27248
0.27353 0.27552 0.27732 0.27865 0.27951 0.28283 0.28327
0.28480
0.28561 0.28670 0.28778 0.28822 0.28929 0.29152 0.29234
0.29347
0.29416 0.29570 0.29873 0.29942 0.29957 0.30101 0.30258
0.30356
0.30585 0.31028 0.31235 0.31397 0.31523 0.32217 0.32479
0.40180
0.40299 0.40411 0.40605 0.40662 0.40799 0.40864 0.41049
0.41178

,Min el dens= 3.3728E-03 el/bohr^3 at reduced coord. 0.0000 0.7407 0.5000
, next min= 3.3744E-03 el/bohr^3 at reduced coord. 0.0000 0.7500 0.5000
,Max el dens= 9.0295E-01 el/bohr^3 at reduced coord. 0.6389 0.6296 0.6111
, next max= 8.9987E-01 el/bohr^3 at reduced coord. 0.6389 0.6389 0.6204

--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :

Kinetic energy = 8.88591536215975E+02
Hartree energy = 4.39445288612594E+02
XC energy = -3.96434696581527E+02
Ewald energy = -2.06869791061427E+03
PspCore energy = 1.01920210537382E+02
Loc. psp. energy= -1.71712194071692E+03
Spherical terms = 2.88446854282962E+02
>>>>>>>>> Etotal= -2.46385065826380E+03

"Double-counting" decomposition of free energy:
Band energy = -1.70767888424139E+02
Ewald energy = -2.06869791061427E+03
PspCore energy = 1.01920210537382E+02
Dble-C XC-energy= -3.16704807864102E+02
Spherical terms = -9.60012942803564E+00
>>>> Etotal (DC)= -2.46385052579316E+03

>Total energy in eV = -6.70447876125943E+04
>Total DC energy in eV = -6.70447840078849E+04
--------------------------------------------------------------------------------

Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.91969403E-04 sigma(3 2)= 6.70081574E-06
sigma(2 2)= 4.97567805E-04 sigma(3 1)= 4.86822687E-06
sigma(3 3)= 4.87003780E-04 sigma(2 1)= 6.48528548E-06

-Cartesian components of stress tensor (GPa) [Pressure= -1.4480E+01
GPa]
- sigma(1 1)= 1.44742377E+01 sigma(3 2)= 1.97144780E-01
- sigma(2 2)= 1.46389483E+01 sigma(3 1)= 1.43228161E-01
- sigma(3 3)= 1.43281440E+01 sigma(2 1)= 1.90803661E-01

== END DATASET(S)
==============================================================
================================================================================

-outvars: echo values of variables after computation --------
acell 1.9086233862E+01 1.9086233862E+01 1.9086233862E+01 Bohr
amu 1.59994000E+01 9.12240000E+01 8.89058500E+01
diemac 3.00000000E+00
diemix 3.00000000E-01
ecut 1.50000000E+01 Hartree
etotal -2.4638505258E+03
fcart 1.1761260206E-02 -7.3387013236E-03 1.9522812792E-02
3.4740642602E-02 4.6172963242E-02 6.4833865586E-02
-6.6217777248E-03 8.9630391885E-03 3.5975915021E-03
5.7124120528E-02 -3.6084344186E-02 4.8062349320E-02
-2.4648021710E-03 -3.7093696179E-02 9.6458940941E-03
-4.5141972394E-02 8.0146843208E-02 5.6707004460E-02
-5.2995894254E-02 -6.6133404463E-02 3.7951131539E-02
2.3031245541E-03 2.0655720422E-02 1.6055224448E-02
-6.2343417111E-03 2.4133988390E-03 -8.3162204913E-03
-7.4770055889E-02 3.6863469568E-02 -3.6269086424E-02
1.1739189126E-02 -3.4488312686E-02 1.0658278652E-02
2.0898048523E-02 4.8308356756E-02 2.0272867201E-02
1.7103551907E-02 -3.1293211136E-02 1.3828715380E-03
-2.9308790248E-02 1.2288725144E-02 2.8216785800E-02
2.5805042739E-02 -7.6175362717E-02 -5.3696597886E-02
3.2630035241E-02 3.9348137871E-02 2.1449555133E-03
-1.1855148973E-02 -2.4539825875E-02 -2.1863029390E-02
-1.4072025691E-02 2.7162917742E-02 -6.3309098154E-03
9.6404379637E-03 -8.1916531816E-03 2.8441622734E-03
7.3355782468E-02 4.4617989348E-02 4.5439435309E-02
-4.7643854509E-02 -6.5972703191E-02 4.0624039067E-02
-3.2692954566E-02 2.8721641390E-02 -1.4087586503E-02
2.3471913377E-03 -1.9162312981E-02 5.7995840938E-03
2.0149071504E-02 1.6847114271E-03 -1.2536526041E-02
7.1563965981E-03 2.0102944004E-02 7.2659383588E-03
-5.7000709696E-02 -4.5740798675E-02 -5.7531702140E-02
-1.0994490273E-02 -1.8309896224E-02 -8.1146866723E-03
-3.2210241047E-02 5.4325277564E-02 -7.4018530173E-02
5.1422382744E-02 -5.5872476895E-02 -4.7171804564E-02
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1.1928896164E+01 2.3857792328E+00 1.1928896164E+01
1.1928896164E+01 7.1573376984E+00 1.1928896164E+01
1.1928896164E+01 1.1928896164E+01 1.1928896164E+01
1.1928896164E+01 1.6700454630E+01 1.1928896164E+01
1.6700454630E+01 2.3857792328E+00 1.1928896164E+01
1.6700454630E+01 7.1573376984E+00 1.1928896164E+01
1.6700454630E+01 1.1928896164E+01 1.1928896164E+01
1.6700454630E+01 1.6700454630E+01 1.1928896164E+01
2.3857792328E+00 7.1573376984E+00 1.6700454630E+01
2.3857792328E+00 1.6700454630E+01 1.6700454630E+01
7.1573376984E+00 2.3857792328E+00 1.6700454630E+01
1.1928896164E+01 7.1573376984E+00 1.6700454630E+01
1.1928896164E+01 1.6700454630E+01 1.6700454630E+01
1.6700454630E+01 2.3857792328E+00 1.6700454630E+01
1.6700454630E+01 1.1928896164E+01 1.6700454630E+01
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 0.0000000000E+00
2.5000000000E-01 7.5000000000E-01 0.0000000000E+00
7.5000000000E-01 2.5000000000E-01 0.0000000000E+00
7.5000000000E-01 7.5000000000E-01 0.0000000000E+00
2.5000000000E-01 0.0000000000E+00 2.5000000000E-01
2.5000000000E-01 5.0000000000E-01 2.5000000000E-01
7.5000000000E-01 0.0000000000E+00 2.5000000000E-01
7.5000000000E-01 5.0000000000E-01 2.5000000000E-01
0.0000000000E+00 2.5000000000E-01 2.5000000000E-01
0.0000000000E+00 7.5000000000E-01 2.5000000000E-01
5.0000000000E-01 2.5000000000E-01 2.5000000000E-01
5.0000000000E-01 7.5000000000E-01 2.5000000000E-01
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
2.5000000000E-01 2.5000000000E-01 5.0000000000E-01
2.5000000000E-01 7.5000000000E-01 5.0000000000E-01
7.5000000000E-01 2.5000000000E-01 5.0000000000E-01
7.5000000000E-01 7.5000000000E-01 5.0000000000E-01
2.5000000000E-01 0.0000000000E+00 7.5000000000E-01
2.5000000000E-01 5.0000000000E-01 7.5000000000E-01
7.5000000000E-01 0.0000000000E+00 7.5000000000E-01
7.5000000000E-01 5.0000000000E-01 7.5000000000E-01
0.0000000000E+00 2.5000000000E-01 7.5000000000E-01
0.0000000000E+00 7.5000000000E-01 7.5000000000E-01
5.0000000000E-01 2.5000000000E-01 7.5000000000E-01
5.0000000000E-01 7.5000000000E-01 7.5000000000E-01
1.2500000000E-01 1.2500000000E-01 -1.2500000000E-01
1.2500000000E-01 6.2500000000E-01 -1.2500000000E-01
3.7500000000E-01 3.7500000000E-01 -1.2500000000E-01
3.7500000000E-01 8.7500000000E-01 -1.2500000000E-01
6.2500000000E-01 1.2500000000E-01 -1.2500000000E-01
6.2500000000E-01 6.2500000000E-01 -1.2500000000E-01
8.7500000000E-01 8.7500000000E-01 -1.2500000000E-01
1.2500000000E-01 1.2500000000E-01 1.2500000000E-01
1.2500000000E-01 3.7500000000E-01 1.2500000000E-01
1.2500000000E-01 6.2500000000E-01 1.2500000000E-01
1.2500000000E-01 8.7500000000E-01 1.2500000000E-01
3.7500000000E-01 1.2500000000E-01 1.2500000000E-01
3.7500000000E-01 3.7500000000E-01 1.2500000000E-01
3.7500000000E-01 6.2500000000E-01 1.2500000000E-01
3.7500000000E-01 8.7500000000E-01 1.2500000000E-01
6.2500000000E-01 1.2500000000E-01 1.2500000000E-01
6.2500000000E-01 3.7500000000E-01 1.2500000000E-01
6.2500000000E-01 6.2500000000E-01 1.2500000000E-01
6.2500000000E-01 8.7500000000E-01 1.2500000000E-01
8.7500000000E-01 1.2500000000E-01 1.2500000000E-01
8.7500000000E-01 3.7500000000E-01 1.2500000000E-01
8.7500000000E-01 6.2500000000E-01 1.2500000000E-01
8.7500000000E-01 8.7500000000E-01 1.2500000000E-01
1.2500000000E-01 1.2500000000E-01 3.7500000000E-01
1.2500000000E-01 3.7500000000E-01 3.7500000000E-01
1.2500000000E-01 6.2500000000E-01 3.7500000000E-01
1.2500000000E-01 8.7500000000E-01 3.7500000000E-01
3.7500000000E-01 1.2500000000E-01 3.7500000000E-01
3.7500000000E-01 6.2500000000E-01 3.7500000000E-01
3.7500000000E-01 8.7500000000E-01 3.7500000000E-01
6.2500000000E-01 1.2500000000E-01 3.7500000000E-01
6.2500000000E-01 3.7500000000E-01 3.7500000000E-01
6.2500000000E-01 6.2500000000E-01 3.7500000000E-01
6.2500000000E-01 8.7500000000E-01 3.7500000000E-01
8.7500000000E-01 1.2500000000E-01 3.7500000000E-01
8.7500000000E-01 3.7500000000E-01 3.7500000000E-01
8.7500000000E-01 6.2500000000E-01 3.7500000000E-01
8.7500000000E-01 8.7500000000E-01 3.7500000000E-01
1.2500000000E-01 1.2500000000E-01 6.2500000000E-01
1.2500000000E-01 3.7500000000E-01 6.2500000000E-01
1.2500000000E-01 6.2500000000E-01 6.2500000000E-01
1.2500000000E-01 8.7500000000E-01 6.2500000000E-01
3.7500000000E-01 1.2500000000E-01 6.2500000000E-01
3.7500000000E-01 3.7500000000E-01 6.2500000000E-01
3.7500000000E-01 6.2500000000E-01 6.2500000000E-01
3.7500000000E-01 8.7500000000E-01 6.2500000000E-01
6.2500000000E-01 1.2500000000E-01 6.2500000000E-01
6.2500000000E-01 3.7500000000E-01 6.2500000000E-01
6.2500000000E-01 6.2500000000E-01 6.2500000000E-01
6.2500000000E-01 8.7500000000E-01 6.2500000000E-01
8.7500000000E-01 1.2500000000E-01 6.2500000000E-01
8.7500000000E-01 3.7500000000E-01 6.2500000000E-01
8.7500000000E-01 6.2500000000E-01 6.2500000000E-01
8.7500000000E-01 8.7500000000E-01 6.2500000000E-01
1.2500000000E-01 3.7500000000E-01 8.7500000000E-01
1.2500000000E-01 8.7500000000E-01 8.7500000000E-01
3.7500000000E-01 1.2500000000E-01 8.7500000000E-01
6.2500000000E-01 3.7500000000E-01 8.7500000000E-01
6.2500000000E-01 8.7500000000E-01 8.7500000000E-01
8.7500000000E-01 1.2500000000E-01 8.7500000000E-01
8.7500000000E-01 6.2500000000E-01 8.7500000000E-01
znucl 8.00000 40.00000 39.00000

================================================================================

- Total cpu time (s,m,h): 7248.4 120.81 2.013
- Total wall clock time (s,m,h): 7248.4 120.81 2.013

- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls

- routine cpu % wall % number of calls
- (-1=no count)
- nonlop(apply) 4174.935 57.6 4174.893 57.6 57332
- projbd 855.221 11.8 855.222 11.8 45044
- vtowfk(ssdiag) 693.730 9.6 693.727 9.6 -1
- fourwf(pot) 667.994 9.2 667.948 9.2 57332
- nonlop(forces) 360.259 5.0 360.222 5.0 11160
- forces 131.565 1.8 131.564 1.8 30
- fourwf(den) 67.633 0.9 67.624 0.9 11160
- 59 others 160.571 2.2 160.676 2.2

- subtotal 7111.908 98.1 7111.876 98.1

================================================================================

Calculation completed.
.Delivered 0 WARNINGs and 1 COMMENTs to log file.
+Overall time at end (sec) : cpu= 7248.4 wall= 7248.4


Francois

-----Original Message-----
From: ZERAH Gilles [mailto:gilles.zerah@cea.fr]
Sent: Tue 7/3/2007 3:54 AM
To: forum@abinit.org
Subject: Re: [abinit-forum] Abinip slower than Abinis with PAW

Dear François,

I see istwfk 1 commented out....
Otherwise, how many iterations do you need with abinis?

Gilles
> Dear all
>
> I tried to converge the energy of a big system with Abinip 5.3.4 using PAW
> pseudopotentials generated with atompaw. I tried with 8 CPU at first and I
> also tried the same computation with Abinis 5.3.4. Surprisingly, the
> sequential job ended after 2h whereas the parallel job was still running
> after 20h...
> Here follow the Abinip input file, the GGA pseudopotentials input files
> (O,Y,Zr) for atompaw and the Abinip output file. Note that these PAW
> pseudopotentials have been applied with great accuracy to determine the
> structural parameters of Y2O3 bixbyite and ZrO2 low pressure polymorphs
> (monoclinic, tetragonal, cubic) both in LDA and GGA.
> Any idea?
>
> Thank you all.
>
> Francois Lallet
>
>
> ***Abinip input file***:
>
> #Definition of the unit cell
> acell 10.1000 10.1000 10.1000 angstrom
>
> rprim 1.0 0.0 0.0
> 0.0 1.0 0.0
> 0.0 0.0 1.0
>
> #Definition of the atom types
> ntypat 3
> znucl 8 40 39
>
> #Definition of the atoms
> natom 93
> typat 2 2 2 2 3 2 2 3 3 2 2 2 2 2
> 2 2 2 3 2 2 2 2 2 3 2 2 2 2 2 2 3
> 2 61*1
>
> xangst
> 0.000000 0.000000 0.000000
> 0.000000 5.050000 0.000000
> 5.050000 0.000000 0.000000
> 5.050000 5.050000 0.000000
> 2.525000 2.525000 0.000000
> 2.525000 7.575000 0.000000
> 7.575000 2.525000 0.000000
> 7.575000 7.575000 0.000000
> 2.525000 0.000000 2.525000
> 2.525000 5.050000 2.525000
> 7.575000 0.000000 2.525000
> 7.575000 5.050000 2.525000
> 0.000000 2.525000 2.525000
> 0.000000 7.575000 2.525000
> 5.050000 2.525000 2.525000
> 5.050000 7.575000 2.525000
> 0.000000 0.000000 5.050000
> 0.000000 5.050000 5.050000
> 5.050000 0.000000 5.050000
> 5.050000 5.050000 5.050000
> 2.525000 2.525000 5.050000
> 2.525000 7.575000 5.050000
> 7.575000 2.525000 5.050000
> 7.575000 7.575000 5.050000
> 2.525000 0.000000 7.575000
> 2.525000 5.050000 7.575000
> 7.575000 0.000000 7.575000
> 7.575000 5.050000 7.575000
> 0.000000 2.525000 7.575000
> 0.000000 7.575000 7.575000
> 5.050000 2.525000 7.575000
> 5.050000 7.575000 7.575000
> 1.262500 1.262500 -1.262500
> 1.262500 6.312500 -1.262500
> 3.787500 3.787500 -1.262500
> 3.787500 8.837500 -1.262500
> 6.312500 1.262500 -1.262500
> 6.312500 6.312500 -1.262500
> 8.837500 8.837500 -1.262500
> 1.262500 1.262500 1.262500
> 1.262500 3.787500 1.262500
> 1.262500 6.312500 1.262500
> 1.262500 8.837500 1.262500
> 3.787500 1.262500 1.262500
> 3.787500 3.787500 1.262500
> 3.787500 6.312500 1.262500
> 3.787500 8.837500 1.262500
> 6.312500 1.262500 1.262500
> 6.312500 3.787500 1.262500
> 6.312500 6.312500 1.262500
> 6.312500 8.837500 1.262500
> 8.837500 1.262500 1.262500
> 8.837500 3.787500 1.262500
> 8.837500 6.312500 1.262500
> 8.837500 8.837500 1.262500
> 1.262500 1.262500 3.787500
> 1.262500 3.787500 3.787500
> 1.262500 6.312500 3.787500
> 1.262500 8.837500 3.787500
> 3.787500 1.262500 3.787500
> 3.787500 6.312500 3.787500
> 3.787500 8.837500 3.787500
> 6.312500 1.262500 3.787500
> 6.312500 3.787500 3.787500
> 6.312500 6.312500 3.787500
> 6.312500 8.837500 3.787500
> 8.837500 1.262500 3.787500
> 8.837500 3.787500 3.787500
> 8.837500 6.312500 3.787500
> 8.837500 8.837500 3.787500
> 1.262500 1.262500 6.312500
> 1.262500 3.787500 6.312500
> 1.262500 6.312500 6.312500
> 1.262500 8.837500 6.312500
> 3.787500 1.262500 6.312500
> 3.787500 3.787500 6.312500
> 3.787500 6.312500 6.312500
> 3.787500 8.837500 6.312500
> 6.312500 1.262500 6.312500
> 6.312500 3.787500 6.312500
> 6.312500 6.312500 6.312500
> 6.312500 8.837500 6.312500
> 8.837500 1.262500 6.312500
> 8.837500 3.787500 6.312500
> 8.837500 6.312500 6.312500
> 8.837500 8.837500 6.312500
> 1.262500 3.787500 8.837500
> 1.262500 8.837500 8.837500
> 3.787500 1.262500 8.837500
> 6.312500 3.787500 8.837500
> 6.312500 8.837500 8.837500
> 8.837500 1.262500 8.837500
> 8.837500 6.312500 8.837500
>
> #Definition of the planewave basis set
> ecut 15
> nband 384
> #ngfft 72 72 72
> #ngfftdg 96 96 96
> npband 4
> npfft 2
> pawecutdg 35
>
> nkpt 1
> kpt 0.0 0.0 0.0
>
> #istwfk 1
> fftalg 401
> wfoptalg 4
> fft_opt_lob 2
> intxc 0
>
> #Definition of the SCF procedure
> nstep 1000
> toldfe 1.0d-8
>
> diemac 3.0
> diemix 0.3
>
> iscf 17
>
> #optcell 0
> #ionmov 2
> #dtion 200
> #ntime 200
> #gtwfk -1
> #tolmxf 1.0d-4
>
> ***Atompaw input file for O***:
>
> O 8
> GGA-PBE loggrid 2001
> 2 2 0 0 0 0
> 2 1 4
> 0 0 0
> c
> v
> v
> 1
> 1.4
> n
> y
> 2
> n
> VNCTV
> 2 0
> 1.4
> 1.4
> 1.4
> 1
> 2 1 4
> 0 0 0
> 0
>
> ***Atompaw input file for Y***:
>
> Y 39
> GGA-PBE scalarrelativistic loggrid 2001
> 5 4 4 0 0 0
> 4 2 2
> 4 3 0
> 0 0 0
> c
> c
> c
> v
> v
> c
> c
> v
> c
> v
> v
> 2
> 2
> n
> n
> y
> 3
> n
> n
> VNCTV
> 2 0
> 2
> 2
> 2
> 2
> 2
> 2
> 1
> 4 2 2
> 4 3 0
> 0 0 0
> 0
>
> ***Atompaw input file for Zr***:
>
> Zr 40
> GGA-PBE scalarrelativistic loggrid 2001
> 5 4 4 0 0 0
> 4 2 2
> 5 0 2
> 0 0 0
> c
> c
> c
> v
> v
> c
> c
> v
> c
> v
> 2
> 2
> n
> n
> y
> 2
> n
> VNCTV
> 2 0
> 2
> 2
> 2
> 2
> 2
> 1
> 4 2 2
> 5 0 2
> 0 0 0
> 0
>
> ***Abinip output file***:
>
> .Version 5.3.4 of ABINIT
> .(MPI version, prepared for a ia64_linux_intel computer)
>
> .Copyright (C) 1998-2007 ABINIT group .
> ABINIT comes with ABSOLUTELY NO WARRANTY.
> It is free software, and you are welcome to redistribute it
> under certain conditions (GNU General Public License,
> see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
>
> ABINIT is a project of the Universite Catholique de Louvain,
> Corning Inc. and other collaborators, see
> ~abinit/doc/developers/contributors.txt .
> Please read ~abinit/doc/users/acknowledgments.html for suggested
> acknowledgments of the ABINIT effort.
> For more information, see http://www.abinit.org .
>
> .Starting date : Tue 26 Jun 2007.
>
> - input file -> cellYSZ100p.in
> - output file -> cellYSZ100p.out
> - root for input files -> cellYSZ100pi
> - root for output files -> cellYSZ100po
>
>
> Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic)
> ================================================================================
> Values of the parameters that define the memory need of the present run
> intxc = 0 ionmov = 0 iscf = 17 ixc =
> 7
> lmnmax = 15 lnmax = 5 mband = 384 mffmem =
> 1
> P mgfft = 72 mkmem = 1 mpssoang= 3 mpw =
> 9655
> mqgrid = 3001 natom = 93 nfft = 373248 nkpt =
> 1
> nloalg = 4 nspden = 1 nspinor = 1 nsppol =
> 1
> nsym = 1 n1xccc = 1 ntypat = 3 occopt =
> 1
> PAW method is used; the additional fine FFT grid is defined by:
> mgfftf= 108 nfftf = 1259712
> ================================================================================
> P This job should need less than 675.469 Mbytes of
> memory.
> Rough estimation (10% accuracy) of disk space for files :
> WF disk file : 56.574 Mbytes ; DEN or POT disk file : 9.613
> Mbytes.
> ================================================================================
>
> -outvars: echo values of preprocessed input variables --------
> acell 1.9086233862E+01 1.9086233862E+01 1.9086233862E+01 Bohr
> amu 1.59994000E+01 9.12240000E+01 8.89058500E+01
> diemac 3.00000000E+00
> diemix 3.00000000E-01
> ecut 1.50000000E+01 Hartree
> fftalg 401
> fft_opt_l 2
> istwfk 2
> ixc 7
> P mkmem 1
> natom 93
> npfft 2
> npband 4
> nband 384
> ngfft 72 72 72
> ngfftdg 108 108 108
> nkpt 1
> nstep 1000
> nsym 1
> ntypat 3
> occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
> pawecutdg 3.50000000E+01 Hartree
> pawsphmix 3.0000000000E-01
> spgroup 1
> toldfe 1.00000000E-08 Hartree
> typat 2 2 2 2 3 2 2 3 3 2 2 2 2 2 2 2 2 3 2 2
> 2 2 2 3 2 2 2 2 2 2 3 2 1 1 1 1 1 1 1 1
> 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
> 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
> 1 1 1 1 1 1 1 1 1 1 1 1 1
> useylm 1
> wfoptalg 4
> xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
> 0.0000000000E+00 5.0500000000E+00 0.0000000000E+00
> 5.0500000000E+00 0.0000000000E+00 0.0000000000E+00
> 5.0500000000E+00 5.0500000000E+00 0.0000000000E+00
> 2.5250000000E+00 2.5250000000E+00 0.0000000000E+00
> 2.5250000000E+00 7.5750000000E+00 0.0000000000E+00
> 7.5750000000E+00 2.5250000000E+00 0.0000000000E+00
> 7.5750000000E+00 7.5750000000E+00 0.0000000000E+00
> 2.5250000000E+00 0.0000000000E+00 2.5250000000E+00
> 2.5250000000E+00 5.0500000000E+00 2.5250000000E+00
> 7.5750000000E+00 0.0000000000E+00 2.5250000000E+00
> 7.5750000000E+00 5.0500000000E+00 2.5250000000E+00
> 0.0000000000E+00 2.5250000000E+00 2.5250000000E+00
> 0.0000000000E+00 7.5750000000E+00 2.5250000000E+00
> 5.0500000000E+00 2.5250000000E+00 2.5250000000E+00
> 5.0500000000E+00 7.5750000000E+00 2.5250000000E+00
> 0.0000000000E+00 0.0000000000E+00 5.0500000000E+00
> 0.0000000000E+00 5.0500000000E+00 5.0500000000E+00
> 5.0500000000E+00 0.0000000000E+00 5.0500000000E+00
> 5.0500000000E+00 5.0500000000E+00 5.0500000000E+00
> 2.5250000000E+00 2.5250000000E+00 5.0500000000E+00
> 2.5250000000E+00 7.5750000000E+00 5.0500000000E+00
> 7.5750000000E+00 2.5250000000E+00 5.0500000000E+00
> 7.5750000000E+00 7.5750000000E+00 5.0500000000E+00
> 2.5250000000E+00 0.0000000000E+00 7.5750000000E+00
> 2.5250000000E+00 5.0500000000E+00 7.5750000000E+00
> 7.5750000000E+00 0.0000000000E+00 7.5750000000E+00
> 7.5750000000E+00 5.0500000000E+00 7.5750000000E+00
> 0.0000000000E+00 2.5250000000E+00 7.5750000000E+00
> 0.0000000000E+00 7.5750000000E+00 7.5750000000E+00
> 5.0500000000E+00 2.5250000000E+00 7.5750000000E+00
> 5.0500000000E+00 7.5750000000E+00 7.5750000000E+00
> 1.2625000000E+00 1.2625000000E+00 -1.2625000000E+00
> 1.2625000000E+00 6.3125000000E+00 -1.2625000000E+00
> 3.7875000000E+00 3.7875000000E+00 -1.2625000000E+00
> 3.7875000000E+00 8.8375000000E+00 -1.2625000000E+00
> 6.3125000000E+00 1.2625000000E+00 -1.2625000000E+00
> 6.3125000000E+00 6.3125000000E+00 -1.2625000000E+00
> 8.8375000000E+00 8.8375000000E+00 -1.2625000000E+00
> 1.2625000000E+00 1.2625000000E+00 1.2625000000E+00
> 1.2625000000E+00 3.7875000000E+00 1.2625000000E+00
> 1.2625000000E+00 6.3125000000E+00 1.2625000000E+00
> 1.2625000000E+00 8.8375000000E+00 1.2625000000E+00
> 3.7875000000E+00 1.2625000000E+00 1.2625000000E+00
> 3.7875000000E+00 3.7875000000E+00 1.2625000000E+00
> 3.7875000000E+00 6.3125000000E+00 1.2625000000E+00
> 3.7875000000E+00 8.8375000000E+00 1.2625000000E+00
> 6.3125000000E+00 1.2625000000E+00 1.2625000000E+00
> 6.3125000000E+00 3.7875000000E+00 1.2625000000E+00
> 6.3125000000E+00 6.3125000000E+00 1.2625000000E+00
> 6.3125000000E+00 8.8375000000E+00 1.2625000000E+00
> 8.8375000000E+00 1.2625000000E+00 1.2625000000E+00
> 8.8375000000E+00 3.7875000000E+00 1.2625000000E+00
> 8.8375000000E+00 6.3125000000E+00 1.2625000000E+00
> 8.8375000000E+00 8.8375000000E+00 1.2625000000E+00
> 1.2625000000E+00 1.2625000000E+00 3.7875000000E+00
> 1.2625000000E+00 3.7875000000E+00 3.7875000000E+00
> 1.2625000000E+00 6.3125000000E+00 3.7875000000E+00
> 1.2625000000E+00 8.8375000000E+00 3.7875000000E+00
> 3.7875000000E+00 1.2625000000E+00 3.7875000000E+00
> 3.7875000000E+00 6.3125000000E+00 3.7875000000E+00
> 3.7875000000E+00 8.8375000000E+00 3.7875000000E+00
> 6.3125000000E+00 1.2625000000E+00 3.7875000000E+00
> 6.3125000000E+00 3.7875000000E+00 3.7875000000E+00
> 6.3125000000E+00 6.3125000000E+00 3.7875000000E+00
> 6.3125000000E+00 8.8375000000E+00 3.7875000000E+00
> 8.8375000000E+00 1.2625000000E+00 3.7875000000E+00
> 8.8375000000E+00 3.7875000000E+00 3.7875000000E+00
> 8.8375000000E+00 6.3125000000E+00 3.7875000000E+00
> 8.8375000000E+00 8.8375000000E+00 3.7875000000E+00
> 1.2625000000E+00 1.2625000000E+00 6.3125000000E+00
> 1.2625000000E+00 3.7875000000E+00 6.3125000000E+00
> 1.2625000000E+00 6.3125000000E+00 6.3125000000E+00
> 1.2625000000E+00 8.8375000000E+00 6.3125000000E+00
> 3.7875000000E+00 1.2625000000E+00 6.3125000000E+00
> 3.7875000000E+00 3.7875000000E+00 6.3125000000E+00
> 3.7875000000E+00 6.3125000000E+00 6.3125000000E+00
> 3.7875000000E+00 8.8375000000E+00 6.3125000000E+00
> 6.3125000000E+00 1.2625000000E+00 6.3125000000E+00
> 6.3125000000E+00 3.7875000000E+00 6.3125000000E+00
> 6.3125000000E+00 6.3125000000E+00 6.3125000000E+00
> 6.3125000000E+00 8.8375000000E+00 6.3125000000E+00
> 8.8375000000E+00 1.2625000000E+00 6.3125000000E+00
> 8.8375000000E+00 3.7875000000E+00 6.3125000000E+00
> 8.8375000000E+00 6.3125000000E+00 6.3125000000E+00
> 8.8375000000E+00 8.8375000000E+00 6.3125000000E+00
> 1.2625000000E+00 3.7875000000E+00 8.8375000000E+00
> 1.2625000000E+00 8.8375000000E+00 8.8375000000E+00
> 3.7875000000E+00 1.2625000000E+00 8.8375000000E+00
> 6.3125000000E+00 3.7875000000E+00 8.8375000000E+00
> 6.3125000000E+00 8.8375000000E+00 8.8375000000E+00
> 8.8375000000E+00 1.2625000000E+00 8.8375000000E+00
> 8.8375000000E+00 6.3125000000E+00 8.8375000000E+00
> xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
> 0.0000000000E+00 9.5431169312E+00 0.0000000000E+00
> 9.5431169312E+00 0.0000000000E+00 0.0000000000E+00
> 9.5431169312E+00 9.5431169312E+00 0.0000000000E+00
> 4.7715584656E+00 4.7715584656E+00 0.0000000000E+00
> 4.7715584656E+00 1.4314675397E+01 0.0000000000E+00
> 1.4314675397E+01 4.7715584656E+00 0.0000000000E+00
> 1.4314675397E+01 1.4314675397E+01 0.0000000000E+00
> 4.7715584656E+00 0.0000000000E+00 4.7715584656E+00
> 4.7715584656E+00 9.5431169312E+00 4.7715584656E+00
> 1.4314675397E+01 0.0000000000E+00 4.7715584656E+00
> 1.4314675397E+01 9.5431169312E+00 4.7715584656E+00
> 0.0000000000E+00 4.7715584656E+00 4.7715584656E+00
> 0.0000000000E+00 1.4314675397E+01 4.7715584656E+00
> 9.5431169312E+00 4.7715584656E+00 4.7715584656E+00
> 9.5431169312E+00 1.4314675397E+01 4.7715584656E+00
> 0.0000000000E+00 0.0000000000E+00 9.5431169312E+00
> 0.0000000000E+00 9.5431169312E+00 9.5431169312E+00
> 9.5431169312E+00 0.0000000000E+00 9.5431169312E+00
> 9.5431169312E+00 9.5431169312E+00 9.5431169312E+00
> 4.7715584656E+00 4.7715584656E+00 9.5431169312E+00
> 4.7715584656E+00 1.4314675397E+01 9.5431169312E+00
> 1.4314675397E+01 4.7715584656E+00 9.5431169312E+00
> 1.4314675397E+01 1.4314675397E+01 9.5431169312E+00
> 4.7715584656E+00 0.0000000000E+00 1.4314675397E+01
> 4.7715584656E+00 9.5431169312E+00 1.4314675397E+01
> 1.4314675397E+01 0.0000000000E+00 1.4314675397E+01
> 1.4314675397E+01 9.5431169312E+00 1.4314675397E+01
> 0.0000000000E+00 4.7715584656E+00 1.4314675397E+01
> 0.0000000000E+00 1.4314675397E+01 1.4314675397E+01
> 9.5431169312E+00 4.7715584656E+00 1.4314675397E+01
> 9.5431169312E+00 1.4314675397E+01 1.4314675397E+01
> 2.3857792328E+00 2.3857792328E+00 -2.3857792328E+00
> 2.3857792328E+00 1.1928896164E+01 -2.3857792328E+00
> 7.1573376984E+00 7.1573376984E+00 -2.3857792328E+00
> 7.1573376984E+00 1.6700454630E+01 -2.3857792328E+00
> 1.1928896164E+01 2.3857792328E+00 -2.3857792328E+00
> 1.1928896164E+01 1.1928896164E+01 -2.3857792328E+00
> 1.6700454630E+01 1.6700454630E+01 -2.3857792328E+00
> 2.3857792328E+00 2.3857792328E+00 2.3857792328E+00
> 2.3857792328E+00 7.1573376984E+00 2.3857792328E+00
> 2.3857792328E+00 1.1928896164E+01 2.3857792328E+00
> 2.3857792328E+00 1.6700454630E+01 2.3857792328E+00
> 7.1573376984E+00 2.3857792328E+00 2.3857792328E+00
> 7.1573376984E+00 7.1573376984E+00 2.3857792328E+00
> 7.1573376984E+00 1.1928896164E+01 2.3857792328E+00
> 7.1573376984E+00 1.6700454630E+01 2.3857792328E+00
> 1.1928896164E+01 2.3857792328E+00 2.3857792328E+00
> 1.1928896164E+01 7.1573376984E+00 2.3857792328E+00
> 1.1928896164E+01 1.1928896164E+01 2.3857792328E+00
> 1.1928896164E+01 1.6700454630E+01 2.3857792328E+00
> 1.6700454630E+01 2.3857792328E+00 2.3857792328E+00
> 1.6700454630E+01 7.1573376984E+00 2.3857792328E+00
> 1.6700454630E+01 1.1928896164E+01 2.3857792328E+00
> 1.6700454630E+01 1.6700454630E+01 2.3857792328E+00
> 2.3857792328E+00 2.3857792328E+00 7.1573376984E+00
> 2.3857792328E+00 7.1573376984E+00 7.1573376984E+00
> 2.3857792328E+00 1.1928896164E+01 7.1573376984E+00
> 2.3857792328E+00 1.6700454630E+01 7.1573376984E+00
> 7.1573376984E+00 2.3857792328E+00 7.1573376984E+00
> 7.1573376984E+00 1.1928896164E+01 7.1573376984E+00
> 7.1573376984E+00 1.6700454630E+01 7.1573376984E+00
> 1.1928896164E+01 2.3857792328E+00 7.1573376984E+00
> 1.1928896164E+01 7.1573376984E+00 7.1573376984E+00
> 1.1928896164E+01 1.1928896164E+01 7.1573376984E+00
> 1.1928896164E+01 1.6700454630E+01 7.1573376984E+00
> 1.6700454630E+01 2.3857792328E+00 7.1573376984E+00
> 1.6700454630E+01 7.1573376984E+00 7.1573376984E+00
> 1.6700454630E+01 1.1928896164E+01 7.1573376984E+00
> 1.6700454630E+01 1.6700454630E+01 7.1573376984E+00
> 2.3857792328E+00 2.3857792328E+00 1.1928896164E+01
> 2.3857792328E+00 7.1573376984E+00 1.1928896164E+01
> 2.3857792328E+00 1.1928896164E+01 1.1928896164E+01
> 2.3857792328E+00 1.6700454630E+01 1.1928896164E+01
> 7.1573376984E+00 2.3857792328E+00 1.1928896164E+01
> 7.1573376984E+00 7.1573376984E+00 1.1928896164E+01
> 7.1573376984E+00 1.1928896164E+01 1.1928896164E+01
> 7.1573376984E+00 1.6700454630E+01 1.1928896164E+01
> 1.1928896164E+01 2.3857792328E+00 1.1928896164E+01
> 1.1928896164E+01 7.1573376984E+00 1.1928896164E+01
> 1.1928896164E+01 1.1928896164E+01 1.1928896164E+01
> 1.1928896164E+01 1.6700454630E+01 1.1928896164E+01
> 1.6700454630E+01 2.3857792328E+00 1.1928896164E+01
> 1.6700454630E+01 7.1573376984E+00 1.1928896164E+01
> 1.6700454630E+01 1.1928896164E+01 1.1928896164E+01
> 1.6700454630E+01 1.6700454630E+01 1.1928896164E+01
> 2.3857792328E+00 7.1573376984E+00 1.6700454630E+01
> 2.3857792328E+00 1.6700454630E+01 1.6700454630E+01
> 7.1573376984E+00 2.3857792328E+00 1.6700454630E+01
> 1.1928896164E+01 7.1573376984E+00 1.6700454630E+01
> 1.1928896164E+01 1.6700454630E+01 1.6700454630E+01
> 1.6700454630E+01 2.3857792328E+00 1.6700454630E+01
> 1.6700454630E+01 1.1928896164E+01 1.6700454630E+01
> xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
> 0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
> 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
> 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
> 2.5000000000E-01 2.5000000000E-01 0.0000000000E+00
> 2.5000000000E-01 7.5000000000E-01 0.0000000000E+00
> 7.5000000000E-01 2.5000000000E-01 0.0000000000E+00
> 7.5000000000E-01 7.5000000000E-01 0.0000000000E+00
> 2.5000000000E-01 0.0000000000E+00 2.5000000000E-01
> 2.5000000000E-01 5.0000000000E-01 2.5000000000E-01
> 7.5000000000E-01 0.0000000000E+00 2.5000000000E-01
> 7.5000000000E-01 5.0000000000E-01 2.5000000000E-01
> 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01
> 0.0000000000E+00 7.5000000000E-01 2.5000000000E-01
> 5.0000000000E-01 2.5000000000E-01 2.5000000000E-01
> 5.0000000000E-01 7.5000000000E-01 2.5000000000E-01
> 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
> 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
> 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
> 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
> 2.5000000000E-01 2.5000000000E-01 5.0000000000E-01
> 2.5000000000E-01 7.5000000000E-01 5.0000000000E-01
> 7.5000000000E-01 2.5000000000E-01 5.0000000000E-01
> 7.5000000000E-01 7.5000000000E-01 5.0000000000E-01
> 2.5000000000E-01 0.0000000000E+00 7.5000000000E-01
> 2.5000000000E-01 5.0000000000E-01 7.5000000000E-01
> 7.5000000000E-01 0.0000000000E+00 7.5000000000E-01
> 7.5000000000E-01 5.0000000000E-01 7.5000000000E-01
> 0.0000000000E+00 2.5000000000E-01 7.5000000000E-01
> 0.0000000000E+00 7.5000000000E-01 7.5000000000E-01
> 5.0000000000E-01 2.5000000000E-01 7.5000000000E-01
> 5.0000000000E-01 7.5000000000E-01 7.5000000000E-01
> 1.2500000000E-01 1.2500000000E-01 -1.2500000000E-01
> 1.2500000000E-01 6.2500000000E-01 -1.2500000000E-01
> 3.7500000000E-01 3.7500000000E-01 -1.2500000000E-01
> 3.7500000000E-01 8.7500000000E-01 -1.2500000000E-01
> 6.2500000000E-01 1.2500000000E-01 -1.2500000000E-01
> 6.2500000000E-01 6.2500000000E-01 -1.2500000000E-01
> 8.7500000000E-01 8.7500000000E-01 -1.2500000000E-01
> 1.2500000000E-01 1.2500000000E-01 1.2500000000E-01
> 1.2500000000E-01 3.7500000000E-01 1.2500000000E-01
> 1.2500000000E-01 6.2500000000E-01 1.2500000000E-01
> 1.2500000000E-01 8.7500000000E-01 1.2500000000E-01
> 3.7500000000E-01 1.2500000000E-01 1.2500000000E-01
> 3.7500000000E-01 3.7500000000E-01 1.2500000000E-01
> 3.7500000000E-01 6.2500000000E-01 1.2500000000E-01
> 3.7500000000E-01 8.7500000000E-01 1.2500000000E-01
> 6.2500000000E-01 1.2500000000E-01 1.2500000000E-01
> 6.2500000000E-01 3.7500000000E-01 1.2500000000E-01
> 6.2500000000E-01 6.2500000000E-01 1.2500000000E-01
> 6.2500000000E-01 8.7500000000E-01 1.2500000000E-01
> 8.7500000000E-01 1.2500000000E-01 1.2500000000E-01
> 8.7500000000E-01 3.7500000000E-01 1.2500000000E-01
> 8.7500000000E-01 6.2500000000E-01 1.2500000000E-01
> 8.7500000000E-01 8.7500000000E-01 1.2500000000E-01
> 1.2500000000E-01 1.2500000000E-01 3.7500000000E-01
> 1.2500000000E-01 3.7500000000E-01 3.7500000000E-01
> 1.2500000000E-01 6.2500000000E-01 3.7500000000E-01
> 1.2500000000E-01 8.7500000000E-01 3.7500000000E-01
> 3.7500000000E-01 1.2500000000E-01 3.7500000000E-01
> 3.7500000000E-01 6.2500000000E-01 3.7500000000E-01
> 3.7500000000E-01 8.7500000000E-01 3.7500000000E-01
> 6.2500000000E-01 1.2500000000E-01 3.7500000000E-01
> 6.2500000000E-01 3.7500000000E-01 3.7500000000E-01
> 6.2500000000E-01 6.2500000000E-01 3.7500000000E-01
> 6.2500000000E-01 8.7500000000E-01 3.7500000000E-01
> 8.7500000000E-01 1.2500000000E-01 3.7500000000E-01
> 8.7500000000E-01 3.7500000000E-01 3.7500000000E-01
> 8.7500000000E-01 6.2500000000E-01 3.7500000000E-01
> 8.7500000000E-01 8.7500000000E-01 3.7500000000E-01
> 1.2500000000E-01 1.2500000000E-01 6.2500000000E-01
> 1.2500000000E-01 3.7500000000E-01 6.2500000000E-01
> 1.2500000000E-01 6.2500000000E-01 6.2500000000E-01
> 1.2500000000E-01 8.7500000000E-01 6.2500000000E-01
> 3.7500000000E-01 1.2500000000E-01 6.2500000000E-01
> 3.7500000000E-01 3.7500000000E-01 6.2500000000E-01
> 3.7500000000E-01 6.2500000000E-01 6.2500000000E-01
> 3.7500000000E-01 8.7500000000E-01 6.2500000000E-01
> 6.2500000000E-01 1.2500000000E-01 6.2500000000E-01
> 6.2500000000E-01 3.7500000000E-01 6.2500000000E-01
> 6.2500000000E-01 6.2500000000E-01 6.2500000000E-01
> 6.2500000000E-01 8.7500000000E-01 6.2500000000E-01
> 8.7500000000E-01 1.2500000000E-01 6.2500000000E-01
> 8.7500000000E-01 3.7500000000E-01 6.2500000000E-01
> 8.7500000000E-01 6.2500000000E-01 6.2500000000E-01
> 8.7500000000E-01 8.7500000000E-01 6.2500000000E-01
> 1.2500000000E-01 3.7500000000E-01 8.7500000000E-01
> 1.2500000000E-01 8.7500000000E-01 8.7500000000E-01
> 3.7500000000E-01 1.2500000000E-01 8.7500000000E-01
> 6.2500000000E-01 3.7500000000E-01 8.7500000000E-01
> 6.2500000000E-01 8.7500000000E-01 8.7500000000E-01
> 8.7500000000E-01 1.2500000000E-01 8.7500000000E-01
> 8.7500000000E-01 6.2500000000E-01 8.7500000000E-01
> znucl 8.00000 40.00000 39.00000
>
> ================================================================================
>
> chkinp: Checking input parameters for consistency.
>
> ================================================================================
> == DATASET 1
> ==================================================================
>
> Real(R)+Recip(G) space primitive vectors, cartesian coordinates
> (Bohr,Bohr^-1):
> R(1)= 19.0862339 0.0000000 0.0000000 G(1)= 0.0523938 0.0000000
> 0.0000000
> R(2)= 0.0000000 19.0862339 0.0000000 G(2)= 0.0000000 0.0523938
> 0.0000000
> R(3)= 0.0000000 0.0000000 19.0862339 G(3)= 0.0000000 0.0000000
> 0.0523938
> Unit cell volume ucvol= 6.9528158E+03 bohr^3
> Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
>
> Coarse grid specifications (used for wave-functions):
>
> getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 72 72 72
> ecut(hartree)= 15.000 => boxcut(ratio)= 2.16372
>
> Fine grid specifications (used for densities):
>
> getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 108 108 108
> ecut(hartree)= 35.000 => boxcut(ratio)= 2.12473
>
> --- Pseudopotential description
> ------------------------------------------------
> - pspini: atom type 1 psp file is O.pawlda2
> - pspatm: opening atomic psp file O.pawlda2
> Paw atomic data for element O - Generated by AtomPAW (N. Holzwarth) +
> AtomPAW2Abinit v3.1.1
> 8.00000 6.00000 20070508 znucl, zion, pspdat
> 7 7 1 0 1310 0.00000
> pspcod,pspxc,lmax,lloc,mmax,r2well
> Pseudopotential format is: paw3
> basis_size (lnmax)= 3 (lmn_size= 7), orbitals= 0 1 1
> Spheres core radius: rc_sph= 1.40645950
> 4 radial meshes are used:
> - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1310 , AA= 0.72565E-03 BB=
> 0.58052E-02
> - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1305 , AA= 0.72565E-03 BB=
> 0.58052E-02
> - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1329 , AA= 0.72565E-03 BB=
> 0.58052E-02
> - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1642 , AA= 0.72565E-03 BB=
> 0.58052E-02
> Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
> Radius for shape functions = sphere core radius
> Radial grid used for partial waves is grid 1
> Radial grid used for projectors is grid 2
> Radial grid used for (t)core density is grid 3
> Radial grid used for Vloc is grid 4
> pspatm: atomic psp has been read and splines computed
>
> - pspini: atom type 2 psp file is Zr.pawlda2
> - pspatm: opening atomic psp file Zr.pawlda2
> Paw atomic data for element Zr - Generated by AtomPAW (N. Holzwarth) +
> AtomPAW2Abinit v3.1.1
> 40.00000 12.00000 20070601 znucl, zion, pspdat
> 7 7 2 0 1443 0.00000
> pspcod,pspxc,lmax,lloc,mmax,r2well
> Pseudopotential format is: paw3
> basis_size (lnmax)= 5 (lmn_size= 15), orbitals= 0 0 1 2 2
> Spheres core radius: rc_sph= 2.00272065
> 4 radial meshes are used:
> - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1443 , AA= 0.16374E-03 BB=
> 0.65496E-02
> - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1438 , AA= 0.16374E-03 BB=
> 0.65496E-02
> - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1504 , AA= 0.16374E-03 BB=
> 0.65496E-02
> - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1683 , AA= 0.16374E-03 BB=
> 0.65496E-02
> Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
> Radius for shape functions = sphere core radius
> Radial grid used for partial waves is grid 1
> Radial grid used for projectors is grid 2
> Radial grid used for (t)core density is grid 3
> Radial grid used for Vloc is grid 4
> pspatm: atomic psp has been read and splines computed
>
> - pspini: atom type 3 psp file is Y.pawlda2
> - pspatm: opening atomic psp file Y.pawlda2
> Paw atomic data for element Y - Generated by AtomPAW (N. Holzwarth) +
> AtomPAW2Abinit v3.1.1
> 39.00000 11.00000 20070601 znucl, zion, pspdat
> 7 7 2 0 1442 0.00000
> pspcod,pspxc,lmax,lloc,mmax,r2well
> Pseudopotential format is: paw3
> basis_size (lnmax)= 5 (lmn_size= 15), orbitals= 0 0 1 2 2
> Spheres core radius: rc_sph= 2.00288345
> 4 radial meshes are used:
> - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1442 , AA= 0.16764E-03 BB=
> 0.65379E-02
> - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1437 , AA= 0.16764E-03 BB=
> 0.65379E-02
> - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1513 , AA= 0.16764E-03 BB=
> 0.65379E-02
> - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1683 , AA= 0.16764E-03 BB=
> 0.65379E-02
> Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
> Radius for shape functions = sphere core radius
> Radial grid used for partial waves is grid 1
> Radial grid used for projectors is grid 2
> Radial grid used for (t)core density is grid 3
> Radial grid used for Vloc is grid 4
> pspatm: atomic psp has been read and splines computed
>
> 7.08632448E+05 ecore*ucvol(ha*bohr**3)
> --------------------------------------------------------------------------------
>
> P newkpt: treating 384 bands with npw= 9655 for ikpt= 1 by node 0
>
> setup2: Arith. and geom. avg. npw (full set) are 19309.000 19309.000
>
> ================================================================================
>
> iter Etot(hartree) deltaE(h) residm nres2 diffor
> maxfor
> ETOT 1 -2482.0151409895 -2.482E+03 1.569E-02 6.314E+03 3.432E-01
> 3.432E-01
> ETOT 2 -2470.8939569886 1.112E+01 1.991E-02 2.062E+03 4.536E-01
> 4.569E-01
> ETOT 3 -2465.4335638966 5.460E+00 3.747E-03 6.063E+02 3.550E-01
> 1.521E-01
> ETOT 4 -2463.6061046407 1.827E+00 5.236E-03 1.145E+02 7.867E-01
> 6.346E-01
> ETOT 5 -2463.3320903699 2.740E-01 6.653E-03 5.641E+01 1.046E+00
> 4.115E-01
> ETOT 6 -2463.8285662163 -4.965E-01 1.230E-03 1.878E+01 2.510E-01
> 1.717E-01
> ETOT 7 -2463.8514193452 -2.285E-02 3.194E-04 9.338E+00 7.262E-02
> 1.269E-01
> ETOT 8 -2463.8454765452 5.943E-03 6.530E-04 1.312E+00 1.071E-01
> 7.538E-02
> ETOT 9 -2463.8400780016 5.399E-03 2.016E-04 8.136E-01 5.424E-02
> 6.398E-02
> ETOT 10 -2463.8521477721 -1.207E-02 1.764E-04 2.423E-01 2.703E-02
> 8.558E-02
> ETOT 11 -2463.8481285339 4.019E-03 8.855E-05 1.396E-01 3.226E-02
> 9.455E-02
> ETOT 12 -2463.8504933995 -2.365E-03 8.274E-05 1.924E-01 2.836E-02
> 1.151E-01
> ETOT 13 -2463.8503504832 1.429E-04 3.765E-05 3.881E-02 4.785E-02
> 8.863E-02
> ETOT 14 -2463.8505512156 -2.007E-04 3.314E-05 1.123E-02 9.970E-03
> 9.533E-02
> ETOT 15 -2463.8506697430 -1.185E-04 2.256E-05 6.538E-03 1.733E-03
> 9.379E-02
> ETOT 16 -2463.8506631535 6.589E-06 2.777E-05 1.924E-03 2.575E-03
> 9.506E-02
>
>
>
>
>
>
>
>


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