vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.11 23:51:24
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32 0.99
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density 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
POTCAR: PAW_PBE O 08Apr2002
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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density 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
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 5 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
POSCAR: No title
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 0.010 0.460 0.072- 3 2.32 18 2.39 12 2.39 22 2.42
2 0.006 0.537 0.445- 43 1.67 4 2.33 11 2.34 23 2.36
3 0.246 0.462 0.205- 1 2.32 20 2.32 10 2.34 4 2.37
4 0.251 0.542 0.319- 44 1.66 2 2.33 21 2.33 3 2.37
5 0.996 0.234 0.438- 6 2.29 25 2.29 16 2.33
6 0.246 0.234 0.323- 5 2.29 24 2.29 8 2.33
7 0.996 0.307 0.068- 8 2.34 27 2.34 18 2.37
8 0.246 0.307 0.192- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.996 0.384 0.442- 10 2.34 29 2.34 11 2.34 16 2.37
10 0.246 0.384 0.319- 9 2.34 28 2.34 3 2.34 8 2.37
11 0.007 0.460 0.564- 32 2.32 9 2.34 2 2.34 13 2.37
12 0.002 0.539 0.952- 45 1.65 14 2.31 33 2.36 1 2.39
13 0.251 0.465 0.698- 11 2.37 30 2.38 19 2.44 14 2.44
14 0.240 0.545 0.822- 41 1.71 12 2.31 31 2.34 13 2.44
15 0.246 0.234 0.823- 34 2.29 17 2.33
16 0.996 0.307 0.568- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.246 0.307 0.692- 15 2.33 16 2.34 19 2.37
18 0.996 0.384 0.942- 19 2.34 38 2.34 7 2.37 1 2.39
19 0.246 0.384 0.819- 18 2.34 37 2.34 17 2.37 13 2.44
20 0.483 0.461 0.071- 3 2.32 37 2.41 22 2.43 31 2.44
21 0.505 0.542 0.437- 42 1.68 4 2.33 23 2.34 30 2.39
22 0.746 0.460 0.195- 23 2.34 29 2.34 1 2.42 20 2.43
23 0.757 0.536 0.317- 46 1.73 21 2.34 22 2.34 2 2.36
24 0.496 0.234 0.438- 6 2.29 25 2.29
25 0.746 0.234 0.323- 5 2.29 24 2.29 27 2.33
26 0.496 0.307 0.068- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.746 0.307 0.192- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.496 0.384 0.442- 10 2.34 29 2.34 30 2.38
29 0.746 0.384 0.319- 9 2.34 28 2.34 22 2.34 27 2.37
30 0.492 0.463 0.559- 32 2.32 13 2.38 28 2.38 21 2.39
31 0.485 0.543 0.951- 47 1.68 14 2.34 33 2.38 20 2.44
32 0.747 0.459 0.674- 30 2.32 11 2.32 33 2.40 38 2.46
33 0.744 0.522 0.840- 48 1.74 12 2.36 31 2.38 32 2.40
34 0.496 0.234 0.938- 15 2.29 35 2.29 26 2.33
35 0.746 0.234 0.823- 34 2.29 36 2.33
36 0.746 0.307 0.692- 35 2.33 16 2.34 38 2.37
37 0.496 0.384 0.942- 19 2.34 38 2.34 26 2.37 20 2.41
38 0.746 0.384 0.819- 48 2.18 37 2.34 18 2.34 36 2.37 32 2.46
39 0.210 0.669 0.772- 41 1.65 49 1.83 65 2.04 63 2.04
40 0.581 0.660 0.524- 42 1.59 66 1.91 64 1.98
41 0.212 0.604 0.750- 39 1.65 14 1.71
42 0.512 0.602 0.504- 40 1.59 21 1.68
43 0.988 0.588 0.542- 57 0.98 2 1.67
44 0.234 0.598 0.240- 58 0.99 4 1.66
45 0.009 0.594 0.034- 59 0.99 12 1.65
46 0.755 0.588 0.215- 60 0.99 23 1.73
47 0.482 0.594 0.049- 61 1.00 31 1.68
48 0.731 0.460 0.911- 62 1.00 33 1.74 38 2.18
49 0.185 0.701 0.622- 52 1.07 54 1.09 39 1.83
50 0.516 0.760 0.522- 56 0.99 55 1.03 53 1.06
51 0.242 0.738 0.527-
52 0.050 0.696 0.598- 49 1.07
53 0.601 0.792 0.507- 50 1.06
54 0.212 0.743 0.630- 49 1.09
55 0.467 0.753 0.435- 50 1.03
56 0.469 0.760 0.607- 50 0.99
57 0.073 0.591 0.610- 43 0.98
58 0.302 0.602 0.163- 44 0.99
59 0.929 0.596 0.106- 45 0.99
60 0.754 0.622 0.259- 46 0.99
61 0.583 0.594 0.106- 47 1.00
62 0.757 0.461 0.001- 48 1.00
63 0.428 0.693 0.863- 39 2.04
64 0.716 0.678 0.374- 40 1.98
65 0.012 0.696 0.881- 39 2.04
66 0.729 0.660 0.666- 40 1.91
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.009642140 0.459860770 0.072380330
0.005770270 0.537142190 0.445068340
0.246450170 0.462275140 0.205256740
0.250760290 0.542313910 0.318897210
0.996326490 0.234352720 0.437842210
0.246326490 0.234352720 0.322856810
0.996326490 0.307270080 0.068459350
0.246326490 0.307270080 0.192239670
0.996326490 0.383774210 0.442071800
0.246326490 0.383774210 0.318627220
0.006787510 0.459932670 0.564216430
0.002239310 0.539047920 0.951703610
0.251387870 0.464820150 0.697520650
0.240280760 0.544850100 0.822082810
0.246326490 0.234352720 0.822856810
0.996326490 0.307270080 0.568459350
0.246326490 0.307270080 0.692239670
0.996326490 0.383774210 0.942071800
0.246326490 0.383774210 0.818627220
0.482560420 0.461074240 0.070934550
0.504584440 0.541668220 0.437229190
0.746185050 0.459743520 0.195148010
0.757226850 0.535875000 0.317220600
0.496326490 0.234352720 0.437842210
0.746326490 0.234352720 0.322856810
0.496326490 0.307270080 0.068459350
0.746326490 0.307270080 0.192239670
0.496326490 0.383774210 0.442071800
0.746326490 0.383774210 0.318627220
0.492309350 0.463352430 0.559383330
0.485018980 0.542524970 0.951110520
0.746785350 0.458668590 0.674301360
0.743947000 0.521718030 0.840042260
0.496326490 0.234352720 0.937842210
0.746326490 0.234352720 0.822856810
0.746326490 0.307270080 0.692239670
0.496326490 0.383774210 0.942071800
0.746326490 0.383774210 0.818627220
0.209923780 0.668874850 0.772135600
0.580897310 0.659931910 0.523851620
0.212122400 0.604347040 0.750138890
0.511570680 0.601569250 0.504018820
0.988404210 0.587867230 0.542245580
0.234401790 0.598207060 0.240431540
0.008742490 0.593570240 0.034320690
0.754997870 0.588136140 0.214757010
0.481606820 0.593661010 0.049420710
0.730727370 0.460241590 0.910882020
0.185092870 0.700962780 0.621693300
0.515641540 0.759879070 0.521859820
0.241619710 0.737503460 0.527140430
0.049961180 0.696183170 0.598396800
0.600516070 0.792484430 0.507027630
0.212117750 0.742913020 0.629598280
0.466654420 0.752534820 0.434722400
0.468945430 0.759743970 0.607221960
0.072557890 0.590858530 0.610403940
0.302351000 0.601614370 0.163474360
0.929217770 0.595554250 0.105659930
0.753662000 0.622373660 0.258772170
0.583468690 0.594314870 0.106439150
0.757180970 0.460686320 0.001314210
0.427942260 0.693350960 0.863056790
0.716428510 0.678379430 0.373934430
0.012174490 0.695676320 0.880869230
0.728765120 0.660029230 0.666166210
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 162
number of dos NEDOS = 301 number of ions NIONS = 66
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 1476 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 40 8 2 12 4
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
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 = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T 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 = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
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= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00 35.45
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 256.0000 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
ISMEAR = 1; SIGMA = 0.20 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 = 0.15E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 31.87 215.05
Fermi-wavevector in a.u.,A,eV,Ry = 0.811316 1.533165 8.955817 0.658234
Thomas-Fermi vector in A = 1.920653
Write flags
LWAVE = F 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 = 0 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
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
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser 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
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
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-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 34
real space projection 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)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.04349850 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.04613712 0.167
0.04349850 0.00000000 0.04613712 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.50000000 0.167
0.33333333 0.00000000 0.50000000 0.333
position of ions in fractional coordinates (direct lattice)
0.00964214 0.45986077 0.07238033
0.00577027 0.53714219 0.44506834
0.24645017 0.46227514 0.20525674
0.25076029 0.54231391 0.31889721
0.99632649 0.23435272 0.43784221
0.24632649 0.23435272 0.32285681
0.99632649 0.30727008 0.06845935
0.24632649 0.30727008 0.19223967
0.99632649 0.38377421 0.44207180
0.24632649 0.38377421 0.31862722
0.00678751 0.45993267 0.56421643
0.00223931 0.53904792 0.95170361
0.25138787 0.46482015 0.69752065
0.24028076 0.54485010 0.82208281
0.24632649 0.23435272 0.82285681
0.99632649 0.30727008 0.56845935
0.24632649 0.30727008 0.69223967
0.99632649 0.38377421 0.94207180
0.24632649 0.38377421 0.81862722
0.48256042 0.46107424 0.07093455
0.50458444 0.54166822 0.43722919
0.74618505 0.45974352 0.19514801
0.75722685 0.53587500 0.31722060
0.49632649 0.23435272 0.43784221
0.74632649 0.23435272 0.32285681
0.49632649 0.30727008 0.06845935
0.74632649 0.30727008 0.19223967
0.49632649 0.38377421 0.44207180
0.74632649 0.38377421 0.31862722
0.49230935 0.46335243 0.55938333
0.48501898 0.54252497 0.95111052
0.74678535 0.45866859 0.67430136
0.74394700 0.52171803 0.84004226
0.49632649 0.23435272 0.93784221
0.74632649 0.23435272 0.82285681
0.74632649 0.30727008 0.69223967
0.49632649 0.38377421 0.94207180
0.74632649 0.38377421 0.81862722
0.20992378 0.66887485 0.77213560
0.58089731 0.65993191 0.52385162
0.21212240 0.60434704 0.75013889
0.51157068 0.60156925 0.50401882
0.98840421 0.58786723 0.54224558
0.23440179 0.59820706 0.24043154
0.00874249 0.59357024 0.03432069
0.75499787 0.58813614 0.21475701
0.48160682 0.59366101 0.04942071
0.73072737 0.46024159 0.91088202
0.18509287 0.70096278 0.62169330
0.51564154 0.75987907 0.52185982
0.24161971 0.73750346 0.52714043
0.04996118 0.69618317 0.59839680
0.60051607 0.79248443 0.50702763
0.21211775 0.74291302 0.62959828
0.46665442 0.75253482 0.43472240
0.46894543 0.75974397 0.60722196
0.07255789 0.59085853 0.61040394
0.30235100 0.60161437 0.16347436
0.92921777 0.59555425 0.10565993
0.75366200 0.62237366 0.25877217
0.58346869 0.59431487 0.10643915
0.75718097 0.46068632 0.00131421
0.42794226 0.69335096 0.86305679
0.71642851 0.67837943 0.37393443
0.01217449 0.69567632 0.88086923
0.72876512 0.66002923 0.66616621
position of ions in cartesian coordinates (Angst):
0.07388868 11.64652583 0.78440446
0.04421816 13.60377053 4.82332132
1.88857230 11.70767265 2.22442066
1.92160118 13.73475055 3.45597198
7.63494953 5.93526386 4.74500987
1.88762453 5.93526386 3.49888319
7.63494953 7.78198350 0.74191178
1.88762453 7.78198350 2.08335129
7.63494953 9.71954240 4.79084704
1.88762453 9.71954240 3.45304603
0.05201337 11.64834679 6.11456015
0.01716006 13.65203543 10.31385946
1.92641039 11.77212808 7.55921264
1.84129549 13.79898260 8.90912515
1.88762453 5.93526386 8.91751319
7.63494953 7.78198350 6.16054178
1.88762453 7.78198350 7.50198129
7.63494953 9.71954240 10.20947704
1.88762453 9.71954240 8.87167603
3.69790875 11.67725842 0.76873616
3.86668102 13.71839767 4.73836641
5.71809066 11.64355634 2.11486972
5.80270507 13.57167742 3.43780212
3.80339953 5.93526386 4.74500987
5.71917453 5.93526386 3.49888319
3.80339953 7.78198350 0.74191178
5.71917453 7.78198350 2.08335129
3.80339953 9.71954240 4.79084704
5.71917453 9.71954240 3.45304603
3.77261578 11.73495631 6.06218259
3.71674895 13.74009590 10.30743199
5.72269082 11.61633244 7.30757916
5.70094026 13.21313517 9.10375638
3.80339953 5.93526386 10.16363987
5.71917453 5.93526386 8.91751319
5.71917453 7.78198350 7.50198129
3.80339953 9.71954240 10.20947704
5.71917453 9.71954240 8.87167603
1.60866692 16.94005823 8.36783425
4.45147418 16.71356754 5.67711621
1.62551516 15.30581400 8.12945019
3.92021728 15.23546314 5.46218300
7.57424030 14.88844304 5.87645633
1.79624436 15.15031164 2.60561911
0.06699458 15.03287861 0.37194224
5.78562418 14.89525351 2.32737755
3.69060122 15.03517747 0.53558508
5.59963691 11.65617056 9.87146528
1.41838517 17.75272356 6.73745193
3.95141269 19.24484930 5.65553055
1.85155600 18.67816013 5.71275790
0.38285752 17.63167420 6.48498170
4.60181470 20.07061917 5.49479025
1.62547953 18.81516373 6.82312026
3.57601949 19.05884736 4.71119968
3.59357572 19.24142773 6.58062226
0.55601837 14.96420130 6.61510620
2.31694595 15.23660586 1.77161414
7.12068869 15.08312605 1.14506413
5.77538727 15.76235979 2.80438129
4.47117892 15.05173726 1.15350874
5.80235349 11.66743388 0.01424244
3.27936433 17.55994508 9.35317083
5.49006331 17.18077312 4.05242464
0.09329433 17.61883762 9.54620887
5.58459999 16.71603228 7.21941642
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178
maximum and minimum number of plane-waves per node : 38281 38169
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 701540. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6135. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 202. kBytes
wavefun : 401998. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 256.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1391
Maximum index for augmentation-charges 4206 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.1438497E+04 (-0.8348933E+04)
number of electron 256.0000000 magnetization
augmentation part 256.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27380.85576212
-Hartree energ DENC = -36054.51044481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.52437412
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.00932659
eigenvalues EBANDS = -308.32867491
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1438.49650184 eV
energy without entropy = 1438.50582843 energy(sigma->0) = 1438.49961070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1544377E+04 (-0.1477196E+04)
number of electron 256.0000000 magnetization
augmentation part 256.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27380.85576212
-Hartree energ DENC = -36054.51044481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.52437412
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.00632659
eigenvalues EBANDS = -1852.70866201
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.88048526 eV
energy without entropy = -105.87415867 energy(sigma->0) = -105.87837640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.2390893E+03 (-0.2356234E+03)
number of electron 256.0000000 magnetization
augmentation part 256.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27380.85576212
-Hartree energ DENC = -36054.51044481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.52437412
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.00279970
eigenvalues EBANDS = -2091.80152787
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -344.96982424 eV
energy without entropy = -344.96702454 energy(sigma->0) = -344.96889101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1116487E+02 (-0.1110385E+02)
number of electron 256.0000000 magnetization
augmentation part 256.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27380.85576212
-Hartree energ DENC = -36054.51044481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.52437412
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.01106931
eigenvalues EBANDS = -2102.95812529
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.13469127 eV
energy without entropy = -356.12362195 energy(sigma->0) = -356.13100150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.4154721E+00 (-0.4150650E+00)
number of electron 255.9999955 magnetization
augmentation part -6.2791605 magnetization
Broyden mixing:
rms(total) = 0.36956E+01 rms(broyden)= 0.36940E+01
rms(prec ) = 0.38440E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27380.85576212
-Hartree energ DENC = -36054.51044481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.52437412
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.01106725
eigenvalues EBANDS = -2103.37359946
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.55016338 eV
energy without entropy = -356.53909613 energy(sigma->0) = -356.54647430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.2304085E+02 (-0.7844965E+01)
number of electron 255.9999966 magnetization
augmentation part -7.1525405 magnetization
Broyden mixing:
rms(total) = 0.21315E+01 rms(broyden)= 0.21309E+01
rms(prec ) = 0.21671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
1.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27380.85576212
-Hartree energ DENC = -36339.91358477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1.45171426
PAW double counting = 13365.76400194 -12682.97739609
entropy T*S EENTRO = -0.01201686
eigenvalues EBANDS = -1806.14629930
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.50931169 eV
energy without entropy = -333.49729483 energy(sigma->0) = -333.50530607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.2484602E+00 (-0.2279108E+01)
number of electron 255.9999967 magnetization
augmentation part -7.6311574 magnetization
Broyden mixing:
rms(total) = 0.10736E+01 rms(broyden)= 0.10733E+01
rms(prec ) = 0.11176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2173
1.1493 1.2853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27380.85576212
-Hartree energ DENC = -36382.98801413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4.14095479
PAW double counting = 19861.31489234 -19179.95704787
entropy T*S EENTRO = 0.00106516
eigenvalues EBANDS = -1767.49731988
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.75777193 eV
energy without entropy = -333.75883709 energy(sigma->0) = -333.75812698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.5503926E+00 (-0.3604712E+00)
number of electron 255.9999968 magnetization
augmentation part -7.4897798 magnetization
Broyden mixing:
rms(total) = 0.57415E+00 rms(broyden)= 0.57412E+00
rms(prec ) = 0.63415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2249
1.8703 0.9022 0.9022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27380.85576212
-Hartree energ DENC = -36433.79697906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5.47334013
PAW double counting = 22765.20000659 -22083.97309416
entropy T*S EENTRO = -0.02871642
eigenvalues EBANDS = -1717.30963404
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.20737932 eV
energy without entropy = -333.17866290 energy(sigma->0) = -333.19780718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.2514997E+00 (-0.2571197E+00)
number of electron 255.9999966 magnetization
augmentation part -7.3794157 magnetization
Broyden mixing:
rms(total) = 0.32081E+00 rms(broyden)= 0.32078E+00
rms(prec ) = 0.35554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
2.4694 1.0173 1.0173 0.5530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27380.85576212
-Hartree energ DENC = -36429.79308039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.11906062
PAW double counting = 24157.55366461 -23476.56684173
entropy T*S EENTRO = -0.01366156
eigenvalues EBANDS = -1722.48271884
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.95587964 eV
energy without entropy = -332.94221808 energy(sigma->0) = -332.95132578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.1493468E+00 (-0.3791032E-01)
number of electron 255.9999966 magnetization
augmentation part -7.3584536 magnetization
Broyden mixing:
rms(total) = 0.11593E+00 rms(broyden)= 0.11591E+00
rms(prec ) = 0.12772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2560
2.4925 1.1663 1.1663 0.9187 0.5362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27380.85576212
-Hartree energ DENC = -36470.40476860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.97010274
PAW double counting = 25513.92807563 -24833.22030271
entropy T*S EENTRO = -0.04390819
eigenvalues EBANDS = -1683.26342933
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.80653281 eV
energy without entropy = -332.76262461 energy(sigma->0) = -332.79189674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.1895918E-01 (-0.4027164E-01)
number of electron 255.9999967 magnetization
augmentation part -7.4268626 magnetization
Broyden mixing:
rms(total) = 0.11798E+00 rms(broyden)= 0.11793E+00
rms(prec ) = 0.13370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1302
2.4828 1.1709 1.0792 1.0792 0.5323 0.4365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27380.85576212
-Hartree energ DENC = -36485.05566876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.40605067
PAW double counting = 25545.30545770 -24864.62205692
entropy T*S EENTRO = -0.02889726
eigenvalues EBANDS = -1669.05807507
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.82549199 eV
energy without entropy = -332.79659472 energy(sigma->0) = -332.81585957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.1525331E-01 (-0.5899796E-02)
number of electron 255.9999967 magnetization
augmentation part -7.4431027 magnetization
Broyden mixing:
rms(total) = 0.90371E-01 rms(broyden)= 0.90366E-01
rms(prec ) = 0.94186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1585
2.5345 1.8531 0.9626 0.8696 0.8696 0.5522 0.4680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27380.85576212
-Hartree energ DENC = -36484.76606969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.39547271
PAW double counting = 25422.52452322 -24741.78695331
entropy T*S EENTRO = -0.04164563
eigenvalues EBANDS = -1669.36326362
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.81023867 eV
energy without entropy = -332.76859304 energy(sigma->0) = -332.79635680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.7822487E-02 (-0.3678311E-02)
number of electron 255.9999967 magnetization
augmentation part -7.4261047 magnetization
Broyden mixing:
rms(total) = 0.43432E-01 rms(broyden)= 0.43417E-01
rms(prec ) = 0.45737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1871
2.4258 2.4258 0.9257 0.9257 0.9675 0.8519 0.5387 0.4359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27380.85576212
-Hartree energ DENC = -36487.74605799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.31785460
PAW double counting = 25228.67019803 -24547.85313109
entropy T*S EENTRO = -0.04044815
eigenvalues EBANDS = -1666.37852923
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.80241619 eV
energy without entropy = -332.76196804 energy(sigma->0) = -332.78893347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1907591E-03 (-0.1127042E-02)
number of electron 255.9999967 magnetization
augmentation part -7.4131793 magnetization
Broyden mixing:
rms(total) = 0.15010E-01 rms(broyden)= 0.14999E-01
rms(prec ) = 0.18241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
2.5317 2.5317 0.8971 0.8971 1.0151 0.9516 0.9516 0.5395 0.4439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27380.85576212
-Hartree energ DENC = -36491.46590911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.31486777
PAW double counting = 25058.32732962 -24377.48238958
entropy T*S EENTRO = -0.04105995
eigenvalues EBANDS = -1662.68314335
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.80260695 eV
energy without entropy = -332.76154700 energy(sigma->0) = -332.78892030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.5152370E-04 (-0.2517264E-03)
number of electron 255.9999967 magnetization
augmentation part -7.4083695 magnetization
Broyden mixing:
rms(total) = 0.94441E-02 rms(broyden)= 0.94389E-02
rms(prec ) = 0.12539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2060
2.5518 2.5518 1.4306 0.8983 0.8983 1.0213 1.0213 0.6980 0.5439 0.4444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27380.85576212
-Hartree energ DENC = -36494.10468951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.31856589
PAW double counting = 25005.80184563 -24324.94335138
entropy T*S EENTRO = -0.04098344
eigenvalues EBANDS = -1660.06174331
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.80265847 eV
energy without entropy = -332.76167503 energy(sigma->0) = -332.78899732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.1599297E-03 (-0.7418457E-04)
number of electron 255.9999967 magnetization
augmentation part -7.4056630 magnetization
Broyden mixing:
rms(total) = 0.78143E-02 rms(broyden)= 0.78129E-02
rms(prec ) = 0.10297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2457
2.5744 2.5744 2.0701 0.9365 0.9365 0.9852 0.9852 0.9182 0.7331 0.5438
0.4451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27380.85576212
-Hartree energ DENC = -36497.06512828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.35244225
PAW double counting = 24994.07290432 -24313.21622903
entropy T*S EENTRO = -0.04115888
eigenvalues EBANDS = -1657.13334644
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.80281840 eV
energy without entropy = -332.76165952 energy(sigma->0) = -332.78909877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.2696952E-03 (-0.8083315E-04)
number of electron 255.9999967 magnetization
augmentation part -7.4077127 magnetization
Broyden mixing:
rms(total) = 0.47599E-02 rms(broyden)= 0.47584E-02
rms(prec ) = 0.66230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2405
2.6853 2.6853 2.1510 1.2599 0.9712 0.9712 0.8202 0.8202 0.8525 0.6810
0.5428 0.4450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27380.85576212
-Hartree energ DENC = -36500.97832399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.41158937
PAW double counting = 25007.40720846 -24326.55713995
entropy T*S EENTRO = -0.04111539
eigenvalues EBANDS = -1653.27300424
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.80308809 eV
energy without entropy = -332.76197270 energy(sigma->0) = -332.78938296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.3868007E-03 (-0.5108951E-04)
number of electron 255.9999967 magnetization
augmentation part -7.4096317 magnetization
Broyden mixing:
rms(total) = 0.34889E-02 rms(broyden)= 0.34873E-02
rms(prec ) = 0.49286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2345
2.6524 2.6524 2.4017 1.1181 1.0497 1.0497 0.9248 0.9248 0.8255 0.8255
0.4449 0.5422 0.6362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27380.85576212
-Hartree energ DENC = -36502.73745386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.42299250
PAW double counting = 25011.23610960 -24330.38487409
entropy T*S EENTRO = -0.04122459
eigenvalues EBANDS = -1651.52672211
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.80347490 eV
energy without entropy = -332.76225030 energy(sigma->0) = -332.78973337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.5308604E-03 (-0.2925678E-04)
number of electron 255.9999967 magnetization
augmentation part -7.4088392 magnetization
Broyden mixing:
rms(total) = 0.36729E-02 rms(broyden)= 0.36715E-02
rms(prec ) = 0.45551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2514
3.1983 2.1303 2.1303 1.6433 1.3408 0.9581 0.9581 0.9436 0.9436 0.8077
0.8077 0.4449 0.5427 0.6707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27380.85576212
-Hartree energ DENC = -36504.40560618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.43317793
PAW double counting = 25014.48968923 -24333.63898226
entropy T*S EENTRO = -0.04115608
eigenvalues EBANDS = -1649.86882605
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.80400576 eV
energy without entropy = -332.76284967 energy(sigma->0) = -332.79028706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.4643496E-03 (-0.7062746E-05)
number of electron 255.9999967 magnetization
augmentation part -7.4087382 magnetization
Broyden mixing:
rms(total) = 0.26743E-02 rms(broyden)= 0.26740E-02
rms(prec ) = 0.33147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3595
3.8080 2.5418 2.5418 2.1876 1.2109 1.0057 1.0057 0.9110 0.9110 0.8696
0.8696 0.8727 0.4448 0.5426 0.6697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27380.85576212
-Hartree energ DENC = -36505.87041015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.44178997
PAW double counting = 25013.98694264 -24333.13562004
entropy T*S EENTRO = -0.04115451
eigenvalues EBANDS = -1648.41371567
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.80447011 eV
energy without entropy = -332.76331560 energy(sigma->0) = -332.79075194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.5340109E-03 (-0.1705629E-04)
number of electron 255.9999967 magnetization
augmentation part -7.4082950 magnetization
Broyden mixing:
rms(total) = 0.11598E-02 rms(broyden)= 0.11581E-02
rms(prec ) = 0.15485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3822
4.7514 2.4061 2.3207 2.3207 1.2190 0.9689 0.9689 0.8862 0.8862 0.9887
0.9887 0.8787 0.8787 0.4448 0.5427 0.6655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27380.85576212
-Hartree energ DENC = -36507.49639630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.44682372
PAW double counting = 25015.28851625 -24334.43693674
entropy T*S EENTRO = -0.04116318
eigenvalues EBANDS = -1646.79354553
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.80500412 eV
energy without entropy = -332.76384094 energy(sigma->0) = -332.79128306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.1899837E-03 (-0.5361317E-05)
number of electron 255.9999967 magnetization
augmentation part -7.4082444 magnetization
Broyden mixing:
rms(total) = 0.10528E-02 rms(broyden)= 0.10521E-02
rms(prec ) = 0.13267E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4247
5.5280 2.5738 2.5738 2.1733 1.3165 0.9841 0.9841 1.0261 1.0261 0.9143
0.9143 0.8550 0.8550 0.8466 0.4448 0.5427 0.6605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27380.85576212
-Hartree energ DENC = -36508.03630300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.44791692
PAW double counting = 25013.97698900 -24333.12496659
entropy T*S EENTRO = -0.04117263
eigenvalues EBANDS = -1646.25535545
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.80519410 eV
energy without entropy = -332.76402147 energy(sigma->0) = -332.79146989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1609412E-03 (-0.1003717E-05)
number of electron 255.9999967 magnetization
augmentation part -7.4083304 magnetization
Broyden mixing:
rms(total) = 0.71415E-03 rms(broyden)= 0.71404E-03
rms(prec ) = 0.92907E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
6.1757 2.6477 2.6477 2.0409 1.3491 1.3491 1.2167 1.0162 1.0162 0.9032
0.9032 0.8578 0.8578 0.4448 0.5427 0.9404 0.8423 0.6684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27380.85576212
-Hartree energ DENC = -36508.34801072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.44855406
PAW double counting = 25015.17647089 -24334.32443335
entropy T*S EENTRO = -0.04117703
eigenvalues EBANDS = -1645.94445655
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.80535504 eV
energy without entropy = -332.76417801 energy(sigma->0) = -332.79162936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1710544E-03 (-0.2332978E-05)
number of electron 255.9999967 magnetization
augmentation part -7.4083757 magnetization
Broyden mixing:
rms(total) = 0.77473E-03 rms(broyden)= 0.77416E-03
rms(prec ) = 0.90676E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5164
6.5720 3.0675 2.3630 2.1373 2.1373 1.4964 1.0851 1.0851 0.9762 0.9762
0.8978 0.8978 0.4448 0.5427 0.9431 0.8518 0.8518 0.8203 0.6647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 27380.85576212
-Hartree energ DENC = -36508.53193466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.44814657
PAW double counting = 25015.85445332 -24335.00225420
entropy T*S EENTRO = -0.04115556
eigenvalues EBANDS = -1645.76047922
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.80552610 eV
energy without entropy = -332.76437053 energy(sigma->0) = -332.79180757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------