vasp.6.4.1 05Apr23 (build Apr 16 2023 22:46:45) complex
MD_VERSION_INFO: Compiled 2023-04-16T21:16:58-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/ncl from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.01.04 09:41:27
running 4 mpi-ranks, on 1 nodes
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = QuasiParticle G0W0 (SiO2)2 (P4_2/mnm) ~ (COD
PREC = Normal
ENCUT = 414.635
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1e-08
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
LORBIT = 10
LSORBIT = .TRUE.
INIWAV = 1
ISTART = 0
NBANDS = 240
ICHARG = 2
LWAVE = .TRUE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.02
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73
NPAR = 4
POTCAR: PAW_PBE Si_GW 04May2012
POTCAR: PAW_PBE O_GW 28Sep2005
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si_GW 04May2012
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O_GW 28Sep2005
local pseudopotential read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
PAW_PBE Si_GW 04May2012 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0011 (will be added to EATOM!!)
PAW_PBE O_GW 28Sep2005 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.0826 (will be added to EATOM!!)
POSCAR: QuasiParticle G0W0 (SiO2)2 (P4_2/mnm) ~
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.000 0.000 0.000- 4 1.75 5 1.75 4 1.75 5 1.75 3 1.81 6 1.81
2 0.500 0.500 0.500- 3 1.75 6 1.75 3 1.75 6 1.75 5 1.81 4 1.81
3 0.307 0.307 0.000- 2 1.75 2 1.75 1 1.81
4 0.807 0.193 0.500- 1 1.75 1 1.75 2 1.81
5 0.193 0.807 0.500- 1 1.75 1 1.75 2 1.81
6 0.693 0.693 0.000- 2 1.75 2 1.75 1 1.81
LATTYP: Found a simple tetragonal cell.
ALAT = 4.1738000000
C/A-ratio = 0.6388183430
Lattice vectors:
A1 = ( 4.1738000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.1738000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 2.6663000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 16 space group operations
(whereof 8 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry D_2h.
The point group associated with its full space group is D_4h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 16 space group operations
(whereof 8 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry D_2h.
The point group associated with its full space group is D_4h.
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry S_2 .
Subroutine INISYM returns: Found 2 space group operations
(whereof 2 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 46.4486
direct lattice vectors reciprocal lattice vectors
4.173800000 0.000000000 0.000000000 0.239589822 0.000000000 0.000000000
0.000000000 4.173800000 0.000000000 0.000000000 0.239589822 0.000000000
0.000000000 0.000000000 2.666300000 0.000000000 0.000000000 0.375051570
length of vectors
4.173800000 4.173800000 2.666300000 0.239589822 0.239589822 0.375051570
position of ions in fractional coordinates (direct lattice)
0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.500000000
0.306700000 0.306700000 0.000000000
0.806700000 0.193300000 0.500000000
0.193300000 0.806700000 0.500000000
0.693300000 0.693300000 0.000000000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 6 6 8
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.039931637 0.000000000 0.000000000 0.166666667 0.000000000 0.000000000
0.000000000 0.039931637 0.000000000 0.000000000 0.166666667 0.000000000
0.000000000 0.000000000 0.046881446 0.000000000 0.000000000 0.125000000
Length of vectors
0.039931637 0.039931637 0.046881446
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 148 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.166667 0.000000 0.000000 2.000000
0.000000 0.166667 0.000000 2.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.166667 0.166667 0.000000 2.000000
-0.166667 0.166667 0.000000 2.000000
0.333333 0.166667 0.000000 2.000000
-0.166667 0.333333 0.000000 2.000000
-0.333333 0.166667 0.000000 2.000000
0.166667 0.333333 0.000000 2.000000
0.500000 0.166667 0.000000 2.000000
-0.166667 0.500000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
0.500000 0.333333 0.000000 2.000000
-0.333333 0.500000 0.000000 2.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.000000 0.125000 2.000000
0.166667 0.000000 0.125000 2.000000
0.000000 0.166667 0.125000 2.000000
-0.166667 0.000000 0.125000 2.000000
0.000000 -0.166667 0.125000 2.000000
0.333333 0.000000 0.125000 2.000000
0.000000 0.333333 0.125000 2.000000
-0.333333 0.000000 0.125000 2.000000
0.000000 -0.333333 0.125000 2.000000
0.500000 0.000000 0.125000 2.000000
0.000000 0.500000 0.125000 2.000000
0.166667 0.166667 0.125000 2.000000
-0.166667 0.166667 0.125000 2.000000
-0.166667 -0.166667 0.125000 2.000000
0.166667 -0.166667 0.125000 2.000000
0.333333 0.166667 0.125000 2.000000
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0.166667 -0.333333 0.125000 2.000000
-0.333333 0.166667 -0.125000 2.000000
0.166667 0.333333 -0.125000 2.000000
0.333333 -0.166667 -0.125000 2.000000
-0.166667 -0.333333 -0.125000 2.000000
0.500000 0.166667 0.125000 2.000000
-0.166667 0.500000 0.125000 2.000000
0.500000 -0.166667 0.125000 2.000000
0.166667 0.500000 0.125000 2.000000
0.333333 0.333333 0.125000 2.000000
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0.333333 -0.333333 0.125000 2.000000
0.500000 0.333333 0.125000 2.000000
-0.333333 0.500000 0.125000 2.000000
0.500000 -0.333333 0.125000 2.000000
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0.500000 0.500000 0.125000 2.000000
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0.500000 0.000000 0.250000 2.000000
0.000000 0.500000 0.250000 2.000000
0.166667 0.166667 0.250000 2.000000
-0.166667 0.166667 0.250000 2.000000
-0.166667 -0.166667 0.250000 2.000000
0.166667 -0.166667 0.250000 2.000000
0.333333 0.166667 0.250000 2.000000
-0.166667 0.333333 0.250000 2.000000
-0.333333 -0.166667 0.250000 2.000000
0.166667 -0.333333 0.250000 2.000000
-0.333333 0.166667 -0.250000 2.000000
0.166667 0.333333 -0.250000 2.000000
0.333333 -0.166667 -0.250000 2.000000
-0.166667 -0.333333 -0.250000 2.000000
0.500000 0.166667 0.250000 2.000000
-0.166667 0.500000 0.250000 2.000000
0.500000 -0.166667 0.250000 2.000000
0.166667 0.500000 0.250000 2.000000
0.333333 0.333333 0.250000 2.000000
-0.333333 0.333333 0.250000 2.000000
-0.333333 -0.333333 0.250000 2.000000
0.333333 -0.333333 0.250000 2.000000
0.500000 0.333333 0.250000 2.000000
-0.333333 0.500000 0.250000 2.000000
0.500000 -0.333333 0.250000 2.000000
0.333333 0.500000 0.250000 2.000000
0.500000 0.500000 0.250000 2.000000
0.000000 0.000000 0.375000 2.000000
0.166667 0.000000 0.375000 2.000000
0.000000 0.166667 0.375000 2.000000
-0.166667 0.000000 0.375000 2.000000
0.000000 -0.166667 0.375000 2.000000
0.333333 0.000000 0.375000 2.000000
0.000000 0.333333 0.375000 2.000000
-0.333333 0.000000 0.375000 2.000000
0.000000 -0.333333 0.375000 2.000000
0.500000 0.000000 0.375000 2.000000
0.000000 0.500000 0.375000 2.000000
0.166667 0.166667 0.375000 2.000000
-0.166667 0.166667 0.375000 2.000000
-0.166667 -0.166667 0.375000 2.000000
0.166667 -0.166667 0.375000 2.000000
0.333333 0.166667 0.375000 2.000000
-0.166667 0.333333 0.375000 2.000000
-0.333333 -0.166667 0.375000 2.000000
0.166667 -0.333333 0.375000 2.000000
-0.333333 0.166667 -0.375000 2.000000
0.166667 0.333333 -0.375000 2.000000
0.333333 -0.166667 -0.375000 2.000000
-0.166667 -0.333333 -0.375000 2.000000
0.500000 0.166667 0.375000 2.000000
-0.166667 0.500000 0.375000 2.000000
0.500000 -0.166667 0.375000 2.000000
0.166667 0.500000 0.375000 2.000000
0.333333 0.333333 0.375000 2.000000
-0.333333 0.333333 0.375000 2.000000
-0.333333 -0.333333 0.375000 2.000000
0.333333 -0.333333 0.375000 2.000000
0.500000 0.333333 0.375000 2.000000
-0.333333 0.500000 0.375000 2.000000
0.500000 -0.333333 0.375000 2.000000
0.333333 0.500000 0.375000 2.000000
0.500000 0.500000 0.375000 2.000000
0.000000 0.000000 0.500000 1.000000
0.166667 0.000000 0.500000 2.000000
0.000000 0.166667 0.500000 2.000000
0.333333 0.000000 0.500000 2.000000
0.000000 0.333333 0.500000 2.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.166667 0.166667 0.500000 2.000000
-0.166667 0.166667 0.500000 2.000000
0.333333 0.166667 0.500000 2.000000
-0.166667 0.333333 0.500000 2.000000
-0.333333 0.166667 0.500000 2.000000
0.166667 0.333333 0.500000 2.000000
0.500000 0.166667 0.500000 2.000000
-0.166667 0.500000 0.500000 2.000000
0.333333 0.333333 0.500000 2.000000
-0.333333 0.333333 0.500000 2.000000
0.500000 0.333333 0.500000 2.000000
-0.333333 0.500000 0.500000 2.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.039932 0.000000 0.000000 2.000000
0.000000 0.039932 0.000000 2.000000
0.079863 0.000000 0.000000 2.000000
0.000000 0.079863 0.000000 2.000000
0.119795 0.000000 0.000000 1.000000
0.000000 0.119795 0.000000 1.000000
0.039932 0.039932 0.000000 2.000000
-0.039932 0.039932 0.000000 2.000000
0.079863 0.039932 0.000000 2.000000
-0.039932 0.079863 0.000000 2.000000
-0.079863 0.039932 0.000000 2.000000
0.039932 0.079863 0.000000 2.000000
0.119795 0.039932 0.000000 2.000000
-0.039932 0.119795 0.000000 2.000000
0.079863 0.079863 0.000000 2.000000
-0.079863 0.079863 0.000000 2.000000
0.119795 0.079863 0.000000 2.000000
-0.079863 0.119795 0.000000 2.000000
0.119795 0.119795 0.000000 1.000000
0.000000 0.000000 0.046881 2.000000
0.039932 0.000000 0.046881 2.000000
0.000000 0.039932 0.046881 2.000000
-0.039932 0.000000 0.046881 2.000000
0.000000 -0.039932 0.046881 2.000000
0.079863 0.000000 0.046881 2.000000
0.000000 0.079863 0.046881 2.000000
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0.039932 0.039932 0.046881 2.000000
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0.039932 -0.039932 0.046881 2.000000
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0.039932 0.079863 -0.046881 2.000000
0.079863 -0.039932 -0.046881 2.000000
-0.039932 -0.079863 -0.046881 2.000000
0.119795 0.039932 0.046881 2.000000
-0.039932 0.119795 0.046881 2.000000
0.119795 -0.039932 0.046881 2.000000
0.039932 0.119795 0.046881 2.000000
0.079863 0.079863 0.046881 2.000000
-0.079863 0.079863 0.046881 2.000000
-0.079863 -0.079863 0.046881 2.000000
0.079863 -0.079863 0.046881 2.000000
0.119795 0.079863 0.046881 2.000000
-0.079863 0.119795 0.046881 2.000000
0.119795 -0.079863 0.046881 2.000000
0.079863 0.119795 0.046881 2.000000
0.119795 0.119795 0.046881 2.000000
0.000000 0.000000 0.093763 2.000000
0.039932 0.000000 0.093763 2.000000
0.000000 0.039932 0.093763 2.000000
-0.039932 0.000000 0.093763 2.000000
0.000000 -0.039932 0.093763 2.000000
0.079863 0.000000 0.093763 2.000000
0.000000 0.079863 0.093763 2.000000
-0.079863 0.000000 0.093763 2.000000
0.000000 -0.079863 0.093763 2.000000
0.119795 0.000000 0.093763 2.000000
0.000000 0.119795 0.093763 2.000000
0.039932 0.039932 0.093763 2.000000
-0.039932 0.039932 0.093763 2.000000
-0.039932 -0.039932 0.093763 2.000000
0.039932 -0.039932 0.093763 2.000000
0.079863 0.039932 0.093763 2.000000
-0.039932 0.079863 0.093763 2.000000
-0.079863 -0.039932 0.093763 2.000000
0.039932 -0.079863 0.093763 2.000000
-0.079863 0.039932 -0.093763 2.000000
0.039932 0.079863 -0.093763 2.000000
0.079863 -0.039932 -0.093763 2.000000
-0.039932 -0.079863 -0.093763 2.000000
0.119795 0.039932 0.093763 2.000000
-0.039932 0.119795 0.093763 2.000000
0.119795 -0.039932 0.093763 2.000000
0.039932 0.119795 0.093763 2.000000
0.079863 0.079863 0.093763 2.000000
-0.079863 0.079863 0.093763 2.000000
-0.079863 -0.079863 0.093763 2.000000
0.079863 -0.079863 0.093763 2.000000
0.119795 0.079863 0.093763 2.000000
-0.079863 0.119795 0.093763 2.000000
0.119795 -0.079863 0.093763 2.000000
0.079863 0.119795 0.093763 2.000000
0.119795 0.119795 0.093763 2.000000
0.000000 0.000000 0.140644 2.000000
0.039932 0.000000 0.140644 2.000000
0.000000 0.039932 0.140644 2.000000
-0.039932 0.000000 0.140644 2.000000
0.000000 -0.039932 0.140644 2.000000
0.079863 0.000000 0.140644 2.000000
0.000000 0.079863 0.140644 2.000000
-0.079863 0.000000 0.140644 2.000000
0.000000 -0.079863 0.140644 2.000000
0.119795 0.000000 0.140644 2.000000
0.000000 0.119795 0.140644 2.000000
0.039932 0.039932 0.140644 2.000000
-0.039932 0.039932 0.140644 2.000000
-0.039932 -0.039932 0.140644 2.000000
0.039932 -0.039932 0.140644 2.000000
0.079863 0.039932 0.140644 2.000000
-0.039932 0.079863 0.140644 2.000000
-0.079863 -0.039932 0.140644 2.000000
0.039932 -0.079863 0.140644 2.000000
-0.079863 0.039932 -0.140644 2.000000
0.039932 0.079863 -0.140644 2.000000
0.079863 -0.039932 -0.140644 2.000000
-0.039932 -0.079863 -0.140644 2.000000
0.119795 0.039932 0.140644 2.000000
-0.039932 0.119795 0.140644 2.000000
0.119795 -0.039932 0.140644 2.000000
0.039932 0.119795 0.140644 2.000000
0.079863 0.079863 0.140644 2.000000
-0.079863 0.079863 0.140644 2.000000
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0.079863 -0.079863 0.140644 2.000000
0.119795 0.079863 0.140644 2.000000
-0.079863 0.119795 0.140644 2.000000
0.119795 -0.079863 0.140644 2.000000
0.079863 0.119795 0.140644 2.000000
0.119795 0.119795 0.140644 2.000000
0.000000 0.000000 0.187526 1.000000
0.039932 0.000000 0.187526 2.000000
0.000000 0.039932 0.187526 2.000000
0.079863 0.000000 0.187526 2.000000
0.000000 0.079863 0.187526 2.000000
0.119795 0.000000 0.187526 1.000000
0.000000 0.119795 0.187526 1.000000
0.039932 0.039932 0.187526 2.000000
-0.039932 0.039932 0.187526 2.000000
0.079863 0.039932 0.187526 2.000000
-0.039932 0.079863 0.187526 2.000000
-0.079863 0.039932 0.187526 2.000000
0.039932 0.079863 0.187526 2.000000
0.119795 0.039932 0.187526 2.000000
-0.039932 0.119795 0.187526 2.000000
0.079863 0.079863 0.187526 2.000000
-0.079863 0.079863 0.187526 2.000000
0.119795 0.079863 0.187526 2.000000
-0.079863 0.119795 0.187526 2.000000
0.119795 0.119795 0.187526 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 148 k-points in BZ NKDIM = 148 number of bands NBANDS= 240
number of dos NEDOS = 301 number of ions NIONS = 6
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 8064
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 8721
dimension x,y,z NGX = 24 NGY = 24 NGZ = 14
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 28
support grid NGXF= 48 NGYF= 48 NGZF= 28
ions per type = 2 4
NGX,Y,Z is equivalent to a cutoff of 9.56, 9.56, 8.73 a.u.
NGXF,Y,Z is equivalent to a cutoff of 19.12, 19.12, 17.46 a.u.
SYSTEM = QuasiParticle G0W0 (SiO2)2 (P4_2/mnm) ~
POSCAR = QuasiParticle G0W0 (SiO2)2 (P4_2/mnm) ~
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = T non collinear calculations
LSORBIT = T spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 414.6 eV 30.47 Ry 5.52 a.u. 6.93 6.93 4.43*2*pi/ulx,y,z
ENINI = 414.6 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-07 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.398E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00
Ionic Valenz
ZVAL = 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00
NELECT = 32.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 0; SIGMA = 0.02 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.10E-10 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 7.74 52.24
Fermi-wavevector in a.u.,A,eV,Ry = 1.445886 2.732328 28.444155 2.090586
Thomas-Fermi vector in A = 2.564017
Write flags
LWAVE = T write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 10 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non collinear spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 224
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.02
--------------------------------------------------------------------------------------------------------
energy-cutoff : 414.63
volume of cell : 46.45
direct lattice vectors reciprocal lattice vectors
4.173800000 0.000000000 0.000000000 0.239589822 0.000000000 0.000000000
0.000000000 4.173800000 0.000000000 0.000000000 0.239589822 0.000000000
0.000000000 0.000000000 2.666300000 0.000000000 0.000000000 0.375051570
length of vectors
4.173800000 4.173800000 2.666300000 0.239589822 0.239589822 0.375051570
k-points in units of 2pi/SCALE and weight: Automatic mesh
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k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.003
0.16666667 0.00000000 0.00000000 0.007
0.00000000 0.16666667 0.00000000 0.007
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position of ions in fractional coordinates (direct lattice)
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0.50000000 0.50000000 0.50000000
0.30670000 0.30670000 0.00000000
0.80670000 0.19330000 0.50000000
0.19330000 0.80670000 0.50000000
0.69330000 0.69330000 0.00000000
position of ions in cartesian coordinates (Angst):
0.00000000 0.00000000 0.00000000
2.08690000 2.08690000 1.33315000
1.28010446 1.28010446 0.00000000
3.36700446 0.80679554 1.33315000
0.80679554 3.36700446 1.33315000
2.89369554 2.89369554 0.00000000
Euler angles ALPHA= 0.0000000 BETA= 0.0000000
transformation matrix from SAXIS to cartesian coordinates
---------------------------------------------------------
1.0000000 m_x 0.0000000 m_y 0.0000000 m_z
0.0000000 m_x 1.0000000 m_y 0.0000000 m_z
0.0000000 m_x 0.0000000 m_y 1.0000000 m_z
transformation matrix from cartesian coordinates to SAXIS
---------------------------------------------------------
1.0000000 m_x 0.0000000 m_y 0.0000000 m_z
0.0000000 m_x 1.0000000 m_y 0.0000000 m_z
0.0000000 m_x 0.0000000 m_y 1.0000000 m_z
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 1778
k-point 2 : 0.1667 0.0000 0.0000 plane waves: 1768
k-point 3 : 0.0000 0.1667 0.0000 plane waves: 1768
k-point 4 : 0.3333 0.0000 0.0000 plane waves: 1792
k-point 5 : 0.0000 0.3333 0.0000 plane waves: 1792
k-point 6 : 0.5000 0.0000 0.0000 plane waves: 1780
k-point 7 : 0.0000 0.5000 0.0000 plane waves: 1780
k-point 8 : 0.1667 0.1667 0.0000 plane waves: 1780
k-point 9 : -0.1667 0.1667 0.0000 plane waves: 1780
k-point 10 : 0.3333 0.1667 0.0000 plane waves: 1798
k-point 11 : -0.1667 0.3333 0.0000 plane waves: 1798
k-point 12 : -0.3333 0.1667 0.0000 plane waves: 1798
k-point 13 : 0.1667 0.3333 0.0000 plane waves: 1798
k-point 14 : 0.5000 0.1667 0.0000 plane waves: 1788
k-point 15 : -0.1667 0.5000 0.0000 plane waves: 1788
k-point 16 : 0.3333 0.3333 0.0000 plane waves: 1812
k-point 17 : -0.3333 0.3333 0.0000 plane waves: 1812
k-point 18 : 0.5000 0.3333 0.0000 plane waves: 1808
k-point 19 : -0.3333 0.5000 0.0000 plane waves: 1808
k-point 20 : 0.5000 0.5000 0.0000 plane waves: 1816
k-point 21 : 0.0000 0.0000 0.1250 plane waves: 1754
k-point 22 : 0.1667 0.0000 0.1250 plane waves: 1796
k-point 23 : 0.0000 0.1667 0.1250 plane waves: 1796
k-point 24 : -0.1667 0.0000 0.1250 plane waves: 1796
k-point 25 : 0.0000-0.1667 0.1250 plane waves: 1796
k-point 26 : 0.3333 0.0000 0.1250 plane waves: 1788
k-point 27 : 0.0000 0.3333 0.1250 plane waves: 1788
k-point 28 : -0.3333 0.0000 0.1250 plane waves: 1788
k-point 29 : 0.0000-0.3333 0.1250 plane waves: 1788
k-point 30 : 0.5000 0.0000 0.1250 plane waves: 1780
k-point 31 : 0.0000 0.5000 0.1250 plane waves: 1780
k-point 32 : 0.1667 0.1667 0.1250 plane waves: 1788
k-point 33 : -0.1667 0.1667 0.1250 plane waves: 1788
k-point 34 : -0.1667-0.1667 0.1250 plane waves: 1788
k-point 35 : 0.1667-0.1667 0.1250 plane waves: 1788
k-point 36 : 0.3333 0.1667 0.1250 plane waves: 1792
k-point 37 : -0.1667 0.3333 0.1250 plane waves: 1792
k-point 38 : -0.3333-0.1667 0.1250 plane waves: 1792
k-point 39 : 0.1667-0.3333 0.1250 plane waves: 1792
k-point 40 : -0.3333 0.1667-0.1250 plane waves: 1792
k-point 41 : 0.1667 0.3333-0.1250 plane waves: 1792
k-point 42 : 0.3333-0.1667-0.1250 plane waves: 1792
k-point 43 : -0.1667-0.3333-0.1250 plane waves: 1792
k-point 44 : 0.5000 0.1667 0.1250 plane waves: 1796
k-point 45 : -0.1667 0.5000 0.1250 plane waves: 1796
k-point 46 : 0.5000-0.1667 0.1250 plane waves: 1796
k-point 47 : 0.1667 0.5000 0.1250 plane waves: 1796
k-point 48 : 0.3333 0.3333 0.1250 plane waves: 1790
k-point 49 : -0.3333 0.3333 0.1250 plane waves: 1790
k-point 50 : -0.3333-0.3333 0.1250 plane waves: 1790
k-point 51 : 0.3333-0.3333 0.1250 plane waves: 1790
k-point 52 : 0.5000 0.3333 0.1250 plane waves: 1788
k-point 53 : -0.3333 0.5000 0.1250 plane waves: 1788
k-point 54 : 0.5000-0.3333 0.1250 plane waves: 1788
k-point 55 : 0.3333 0.5000 0.1250 plane waves: 1788
k-point 56 : 0.5000 0.5000 0.1250 plane waves: 1792
k-point 57 : 0.0000 0.0000 0.2500 plane waves: 1770
k-point 58 : 0.1667 0.0000 0.2500 plane waves: 1768
k-point 59 : 0.0000 0.1667 0.2500 plane waves: 1768
k-point 60 : -0.1667 0.0000 0.2500 plane waves: 1768
k-point 61 : 0.0000-0.1667 0.2500 plane waves: 1768
k-point 62 : 0.3333 0.0000 0.2500 plane waves: 1762
k-point 63 : 0.0000 0.3333 0.2500 plane waves: 1762
k-point 64 : -0.3333 0.0000 0.2500 plane waves: 1762
k-point 65 : 0.0000-0.3333 0.2500 plane waves: 1762
k-point 66 : 0.5000 0.0000 0.2500 plane waves: 1788
k-point 67 : 0.0000 0.5000 0.2500 plane waves: 1788
k-point 68 : 0.1667 0.1667 0.2500 plane waves: 1778
k-point 69 : -0.1667 0.1667 0.2500 plane waves: 1778
k-point 70 : -0.1667-0.1667 0.2500 plane waves: 1778
k-point 71 : 0.1667-0.1667 0.2500 plane waves: 1778
k-point 72 : 0.3333 0.1667 0.2500 plane waves: 1784
k-point 73 : -0.1667 0.3333 0.2500 plane waves: 1784
k-point 74 : -0.3333-0.1667 0.2500 plane waves: 1784
k-point 75 : 0.1667-0.3333 0.2500 plane waves: 1784
k-point 76 : -0.3333 0.1667-0.2500 plane waves: 1784
k-point 77 : 0.1667 0.3333-0.2500 plane waves: 1784
k-point 78 : 0.3333-0.1667-0.2500 plane waves: 1784
k-point 79 : -0.1667-0.3333-0.2500 plane waves: 1784
k-point 80 : 0.5000 0.1667 0.2500 plane waves: 1796
k-point 81 : -0.1667 0.5000 0.2500 plane waves: 1796
k-point 82 : 0.5000-0.1667 0.2500 plane waves: 1796
k-point 83 : 0.1667 0.5000 0.2500 plane waves: 1796
k-point 84 : 0.3333 0.3333 0.2500 plane waves: 1798
k-point 85 : -0.3333 0.3333 0.2500 plane waves: 1798
k-point 86 : -0.3333-0.3333 0.2500 plane waves: 1798
k-point 87 : 0.3333-0.3333 0.2500 plane waves: 1798
k-point 88 : 0.5000 0.3333 0.2500 plane waves: 1792
k-point 89 : -0.3333 0.5000 0.2500 plane waves: 1792
k-point 90 : 0.5000-0.3333 0.2500 plane waves: 1792
k-point 91 : 0.3333 0.5000 0.2500 plane waves: 1792
k-point 92 : 0.5000 0.5000 0.2500 plane waves: 1768
k-point 93 : 0.0000 0.0000 0.3750 plane waves: 1778
k-point 94 : 0.1667 0.0000 0.3750 plane waves: 1768
k-point 95 : 0.0000 0.1667 0.3750 plane waves: 1768
k-point 96 : -0.1667 0.0000 0.3750 plane waves: 1768
k-point 97 : 0.0000-0.1667 0.3750 plane waves: 1768
k-point 98 : 0.3333 0.0000 0.3750 plane waves: 1764
k-point 99 : 0.0000 0.3333 0.3750 plane waves: 1764
k-point 100 : -0.3333 0.0000 0.3750 plane waves: 1764
k-point 101 : 0.0000-0.3333 0.3750 plane waves: 1764
k-point 102 : 0.5000 0.0000 0.3750 plane waves: 1752
k-point 103 : 0.0000 0.5000 0.3750 plane waves: 1752
k-point 104 : 0.1667 0.1667 0.3750 plane waves: 1766
k-point 105 : -0.1667 0.1667 0.3750 plane waves: 1766
k-point 106 : -0.1667-0.1667 0.3750 plane waves: 1766
k-point 107 : 0.1667-0.1667 0.3750 plane waves: 1766
k-point 108 : 0.3333 0.1667 0.3750 plane waves: 1774
k-point 109 : -0.1667 0.3333 0.3750 plane waves: 1774
k-point 110 : -0.3333-0.1667 0.3750 plane waves: 1774
k-point 111 : 0.1667-0.3333 0.3750 plane waves: 1774
k-point 112 : -0.3333 0.1667-0.3750 plane waves: 1774
k-point 113 : 0.1667 0.3333-0.3750 plane waves: 1774
k-point 114 : 0.3333-0.1667-0.3750 plane waves: 1774
k-point 115 : -0.1667-0.3333-0.3750 plane waves: 1774
k-point 116 : 0.5000 0.1667 0.3750 plane waves: 1780
k-point 117 : -0.1667 0.5000 0.3750 plane waves: 1780
k-point 118 : 0.5000-0.1667 0.3750 plane waves: 1780
k-point 119 : 0.1667 0.5000 0.3750 plane waves: 1780
k-point 120 : 0.3333 0.3333 0.3750 plane waves: 1780
k-point 121 : -0.3333 0.3333 0.3750 plane waves: 1780
k-point 122 : -0.3333-0.3333 0.3750 plane waves: 1780
k-point 123 : 0.3333-0.3333 0.3750 plane waves: 1780
k-point 124 : 0.5000 0.3333 0.3750 plane waves: 1780
k-point 125 : -0.3333 0.5000 0.3750 plane waves: 1780
k-point 126 : 0.5000-0.3333 0.3750 plane waves: 1780
k-point 127 : 0.3333 0.5000 0.3750 plane waves: 1780
k-point 128 : 0.5000 0.5000 0.3750 plane waves: 1768
k-point 129 : 0.0000 0.0000 0.5000 plane waves: 1776
k-point 130 : 0.1667 0.0000 0.5000 plane waves: 1756
k-point 131 : 0.0000 0.1667 0.5000 plane waves: 1756
k-point 132 : 0.3333 0.0000 0.5000 plane waves: 1772
k-point 133 : 0.0000 0.3333 0.5000 plane waves: 1772
k-point 134 : 0.5000 0.0000 0.5000 plane waves: 1776
k-point 135 : 0.0000 0.5000 0.5000 plane waves: 1776
k-point 136 : 0.1667 0.1667 0.5000 plane waves: 1756
k-point 137 : -0.1667 0.1667 0.5000 plane waves: 1756
k-point 138 : 0.3333 0.1667 0.5000 plane waves: 1768
k-point 139 : -0.1667 0.3333 0.5000 plane waves: 1768
k-point 140 : -0.3333 0.1667 0.5000 plane waves: 1768
k-point 141 : 0.1667 0.3333 0.5000 plane waves: 1768
k-point 142 : 0.5000 0.1667 0.5000 plane waves: 1776
k-point 143 : -0.1667 0.5000 0.5000 plane waves: 1776
k-point 144 : 0.3333 0.3333 0.5000 plane waves: 1780
k-point 145 : -0.3333 0.3333 0.5000 plane waves: 1780
k-point 146 : 0.5000 0.3333 0.5000 plane waves: 1776
k-point 147 : -0.3333 0.5000 0.5000 plane waves: 1776
k-point 148 : 0.5000 0.5000 0.5000 plane waves: 1808
maximum and minimum number of plane-waves per node : 1816 1752
maximum number of plane-waves: 1816
maximum index in each direction:
IXMAX= 7 IYMAX= 7 IZMAX= 4
IXMIN= -7 IYMIN= -7 IZMIN= -4
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 30 to avoid them
WARNING: aliasing errors must be expected set NGY to 30 to avoid them
WARNING: aliasing errors must be expected set NGZ to 18 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 352548. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 38789. kBytes
fftplans : 1144. kBytes
grid : 4902. kBytes
one-center: 373. kBytes
wavefun : 277340. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 13 NGY = 13 NGZ = 9
(NGX = 48 NGY = 48 NGZ = 28)
gives a total of 1521 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 32.0000000 magnetization 6.0000000 6.0000000 6.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 2081 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.493
Maximum number of real-space cells 2x 2x 4
Maximum number of reciprocal cells 3x 3x 2
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 74376
total energy-change (2. order) : 0.3603230E+03 (-0.7702824E+03)
number of electron 32.0000000 magnetization 6.0000000 6.0000000 6.0000000
augmentation part 32.0000000 magnetization 6.0000000 6.0000000 6.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 84.79776660
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -374.46425240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.22580130
PAW double counting = 1560.49081899 -1532.07685870
entropy T*S EENTRO = -0.00026386
eigenvalues EBANDS = 326.36086945
atomic energy EATOM = 1935.31642597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 360.32296230 eV
energy without entropy = 360.32322616 energy(sigma->0) = 360.32309423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 81840
total energy-change (2. order) :-0.3813187E+03 (-0.2696805E+03)
number of electron 32.0000000 magnetization 6.0000000 6.0000000 6.0000000
augmentation part 32.0000000 magnetization 6.0000000 6.0000000 6.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 84.79776660
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -374.46425240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.22580130
PAW double counting = 1560.49081899 -1532.07685870
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -54.95814088
atomic energy EATOM = 1935.31642597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.99578417 eV
energy without entropy = -20.99578417 energy(sigma->0) = -20.99578417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 91992
total energy-change (2. order) :-0.2260838E+02 (-0.2218872E+02)
number of electron 32.0000000 magnetization 6.0000000 6.0000000 6.0000000
augmentation part 32.0000000 magnetization 6.0000000 6.0000000 6.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 84.79776660
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -374.46425240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.22580130
PAW double counting = 1560.49081899 -1532.07685870
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -77.56651808
atomic energy EATOM = 1935.31642597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.60416137 eV
energy without entropy = -43.60416137 energy(sigma->0) = -43.60416137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 97936
total energy-change (2. order) :-0.4049988E+00 (-0.4044808E+00)
number of electron 32.0000000 magnetization 6.0000000 6.0000000 6.0000000
augmentation part 32.0000000 magnetization 6.0000000 6.0000000 6.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 84.79776660
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -374.46425240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.22580130
PAW double counting = 1560.49081899 -1532.07685870
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -77.97151686
atomic energy EATOM = 1935.31642597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.00916016 eV
energy without entropy = -44.00916016 energy(sigma->0) = -44.00916016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.470 0.693 0.367 1.530
2 0.470 0.693 0.367 1.530
3 1.576 3.974 0.000 5.550
4 1.576 3.974 0.000 5.550
5 1.576 3.974 0.000 5.550
6 1.576 3.974 0.000 5.550
--------------------------------------------------
tot 7.243 17.283 0.734 25.260
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.008 -0.011 -0.005 -0.024
2 -0.008 -0.011 -0.005 -0.024
3 0.006 0.033 0.000 0.039
4 0.006 0.033 0.000 0.039
5 0.006 0.033 0.000 0.039
6 0.006 0.033 0.000 0.039
--------------------------------------------------
tot 0.009 0.111 -0.010 0.110
magnetization (y)
# of ion s p d tot
------------------------------------------
1 -0.008 -0.011 -0.005 -0.024
2 -0.008 -0.011 -0.005 -0.024
3 0.006 0.033 0.000 0.039
4 0.006 0.033 0.000 0.039
5 0.006 0.033 0.000 0.039
6 0.006 0.033 0.000 0.039
--------------------------------------------------
tot 0.009 0.111 -0.010 0.110
magnetization (z)
# of ion s p d tot
------------------------------------------
1 -0.008 -0.011 -0.005 -0.024
2 -0.008 -0.011 -0.005 -0.024
3 0.006 0.033 0.000 0.039
4 0.006 0.033 0.000 0.039
5 0.006 0.033 0.000 0.039
6 0.006 0.033 0.000 0.039
--------------------------------------------------
tot 0.009 0.111 -0.010 0.110
--------------------------------------------
eigenvalue-minimisations :102304
total energy-change (2. order) :-0.2633944E-01 (-0.2633736E-01)
number of electron 31.9999921 magnetization -0.6607920 -0.6607920 -0.6607922
augmentation part 2.7400906 magnetization -0.6023645 -0.6023698 -0.6023696
Broyden mixing:
rms(total) = 0.27480E+01 rms(broyden)= 0.27468E+01
rms(prec ) = 0.37991E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 84.79776660
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -374.46425240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.22580130
PAW double counting = 1560.49081899 -1532.07685870
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -77.99785631
atomic energy EATOM = 1935.31642597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.03549960 eV
energy without entropy = -44.03549960 energy(sigma->0) = -44.03549960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :125504
total energy-change (2. order) :-0.1806788E+01 (-0.5436150E-01)
number of electron 31.9999935 magnetization 0.0201107 0.0201108 0.0201107
augmentation part 2.1579609 magnetization -0.0290017 -0.0290007 -0.0289996
Broyden mixing:
rms(total) = 0.72754E+00 rms(broyden)= 0.72725E+00
rms(prec ) = 0.90094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8055
0.8055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 84.79776660
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -426.52721551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.57648671
PAW double counting = 1842.58506837 -1815.81180208
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -27.45167217
atomic energy EATOM = 1935.31642597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.84228718 eV
energy without entropy = -45.84228718 energy(sigma->0) = -45.84228718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 97960
total energy-change (2. order) :-0.3541578E+00 (-0.2893946E-01)
number of electron 31.9999936 magnetization 0.0083299 0.0083298 0.0083298
augmentation part 2.1279207 magnetization 0.0160421 0.0160648 0.0160551
Broyden mixing:
rms(total) = 0.28347E+00 rms(broyden)= 0.28344E+00
rms(prec ) = 0.43813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9111
0.9683 0.8540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 84.79776660
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -431.74695215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.84677208
PAW double counting = 1943.62750373 -1917.27300889
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -22.43760730
atomic energy EATOM = 1935.31642597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.19644501 eV
energy without entropy = -46.19644501 energy(sigma->0) = -46.19644501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :104888
total energy-change (2. order) :-0.1679109E-02 (-0.4135083E-02)
number of electron 31.9999936 magnetization -0.0143429 -0.0143430 -0.0143430
augmentation part 2.1237935 magnetization -0.0145101 -0.0145529 -0.0145418
Broyden mixing:
rms(total) = 0.15538E+00 rms(broyden)= 0.15537E+00
rms(prec ) = 0.24128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2373
1.9735 0.8882 0.8501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 84.79776660
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -433.87484602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.08124640
PAW double counting = 2020.28506297 -1994.24929068
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -20.22714431
atomic energy EATOM = 1935.31642597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.19812412 eV
energy without entropy = -46.19812412 energy(sigma->0) = -46.19812412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :108616
total energy-change (2. order) :-0.1079026E-01 (-0.1846743E-02)
number of electron 31.9999936 magnetization -0.0029448 -0.0029447 -0.0029446
augmentation part 2.1273715 magnetization -0.0059140 -0.0057697 -0.0058021
Broyden mixing:
rms(total) = 0.44431E-01 rms(broyden)= 0.44424E-01
rms(prec ) = 0.47875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2784
2.5952 0.9890 0.8522 0.6770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 84.79776660
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -435.88827613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.33499276
PAW double counting = 2105.03034770 -2079.33267813
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -18.14014808
atomic energy EATOM = 1935.31642597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.20891438 eV
energy without entropy = -46.20891438 energy(sigma->0) = -46.20891438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 0.565 0.849 0.439 1.852
2 0.565 0.849 0.439 1.852
3 1.529 3.659 0.000 5.188
4 1.529 3.659 0.000 5.188
5 1.529 3.659 0.000 5.188
6 1.529 3.659 0.000 5.188
--------------------------------------------------
tot 7.244 16.333 0.878 24.456
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.001
2 0.000 0.000 0.000 0.000
3 -0.000 -0.000 0.000 -0.000
4 -0.000 -0.000 0.000 -0.000
5 -0.000 -0.000 0.000 -0.000
6 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot -0.000 -0.000 0.000 -0.000
magnetization (y)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.000 0.000 0.000 0.000
3 -0.000 -0.000 0.000 -0.000
4 -0.000 -0.000 0.000 -0.000
5 -0.000 -0.000 0.000 -0.000
6 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot -0.000 -0.000 0.000 -0.000
magnetization (z)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.000 0.000
2 0.000 0.000 0.000 0.000
3 -0.000 -0.000 0.000 -0.000
4 -0.000 -0.000 0.000 -0.000
5 -0.000 -0.000 0.000 -0.000
6 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot -0.000 -0.000 0.000 -0.000
--------------------------------------------
eigenvalue-minimisations :108384
total energy-change (2. order) : 0.8587242E-02 (-0.2559252E-03)
number of electron 31.9999936 magnetization 0.0010594 0.0010594 0.0010594
augmentation part 2.1276234 magnetization 0.0007155 0.0007435 0.0007396
Broyden mixing:
rms(total) = 0.81985E-02 rms(broyden)= 0.81883E-02
rms(prec ) = 0.12070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1847
2.5677 0.9805 0.8661 0.8661 0.6429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 84.79776660
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -436.12742217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.35889557
PAW double counting = 2109.62414781 -2083.96327525
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -17.87952060
atomic energy EATOM = 1935.31642597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.20032713 eV
energy without entropy = -46.20032713 energy(sigma->0) = -46.20032713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations :105784
total energy-change (2. order) : 0.7203429E-04 (-0.9233903E-05)
number of electron 31.9999936 magnetization 0.0004578 0.0004578 0.0004578
augmentation part 2.1268317 magnetization 0.0004209 0.0004197 0.0004205
Broyden mixing:
rms(total) = 0.42706E-02 rms(broyden)= 0.42695E-02
rms(prec ) = 0.64226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1942
2.5576 1.3294 1.0139 0.8692 0.7627 0.6325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 84.79776660
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -436.23386034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.36636689
PAW double counting = 2107.56259904 -2081.90107289
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -17.78113531
atomic energy EATOM = 1935.31642597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.20025510 eV
energy without entropy = -46.20025510 energy(sigma->0) = -46.20025510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 88712
total energy-change (2. order) :-0.1246007E-04 (-0.3654265E-05)
number of electron 31.9999936 magnetization -0.0000158 -0.0000158 -0.0000158
augmentation part 2.1267340 magnetization 0.0000668 0.0000701 0.0000691
Broyden mixing:
rms(total) = 0.16596E-02 rms(broyden)= 0.16594E-02
rms(prec ) = 0.22281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3124
2.6443 2.4588 0.9543 0.8968 0.8968 0.6344 0.7012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 84.79776660
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -436.29874001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.37117692
PAW double counting = 2105.32898854 -2079.66600162
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -17.72253891
atomic energy EATOM = 1935.31642597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.20026756 eV
energy without entropy = -46.20026756 energy(sigma->0) = -46.20026756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 88128
total energy-change (2. order) :-0.9517958E-05 (-0.6013129E-06)
number of electron 31.9999936 magnetization -0.0000269 -0.0000269 -0.0000268
augmentation part 2.1269709 magnetization -0.0000077 -0.0000062 -0.0000065
Broyden mixing:
rms(total) = 0.46622E-03 rms(broyden)= 0.46587E-03
rms(prec ) = 0.74445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
2.7294 2.4552 1.0408 1.0408 0.8834 0.8332 0.6906 0.6281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 84.79776660
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -436.30010910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.37136400
PAW double counting = 2104.81359330 -2079.15005943
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -17.72191336
atomic energy EATOM = 1935.31642597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.20027708 eV
energy without entropy = -46.20027708 energy(sigma->0) = -46.20027708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 93208
total energy-change (2. order) :-0.3522741E-06 (-0.5672407E-07)
number of electron 31.9999936 magnetization 0.0000000 0.0000000 0.0000000
augmentation part 2.1270690 magnetization -0.0000257 -0.0000270 -0.0000268
Broyden mixing:
rms(total) = 0.27483E-03 rms(broyden)= 0.27473E-03
rms(prec ) = 0.35546E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2831
2.7810 2.4698 1.4570 0.9702 0.9132 0.9132 0.7499 0.6707 0.6234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 84.79776660
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -436.29734579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.37111943
PAW double counting = 2104.69273542 -2079.02901059
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -17.72462342
atomic energy EATOM = 1935.31642597
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.20027743 eV
energy without entropy = -46.20027743 energy(sigma->0) = -46.20027743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------