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 23:51:28
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 0.006 0.458 0.077- 3 2.32 18 2.41 22 2.42 12 2.42
2 0.997 0.534 0.453- 43 1.67 4 2.33 11 2.35 23 2.35
3 0.241 0.459 0.212- 1 2.32 20 2.32 10 2.34 4 2.37
4 0.242 0.538 0.327- 44 1.66 2 2.33 21 2.34 3 2.37
5 0.991 0.231 0.445- 6 2.29 25 2.29 16 2.33
6 0.241 0.231 0.330- 5 2.29 24 2.29 8 2.33
7 0.991 0.304 0.076- 8 2.34 27 2.34 18 2.37
8 0.241 0.304 0.199- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.991 0.380 0.449- 10 2.34 29 2.34 11 2.34 16 2.37
10 0.241 0.380 0.326- 3 2.34 9 2.34 28 2.34 8 2.37
11 0.000 0.456 0.571- 32 2.32 9 2.34 2 2.35 13 2.37
12 0.996 0.538 0.956- 45 1.65 14 2.32 33 2.36 1 2.42
13 0.245 0.460 0.704- 11 2.37 30 2.38 14 2.42 19 2.42
14 0.237 0.540 0.827- 41 1.70 12 2.32 31 2.34 13 2.42
15 0.241 0.231 0.830- 34 2.29 17 2.33
16 0.991 0.304 0.576- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.241 0.304 0.699- 15 2.33 16 2.34 19 2.37
18 0.991 0.380 0.949- 19 2.34 38 2.34 7 2.37 1 2.41
19 0.241 0.380 0.826- 18 2.34 37 2.34 17 2.37 13 2.42
20 0.478 0.457 0.079- 3 2.32 37 2.40 31 2.43 22 2.43
21 0.498 0.538 0.445- 42 1.68 4 2.34 23 2.34 30 2.38
22 0.743 0.457 0.202- 23 2.34 29 2.35 1 2.42 20 2.43
23 0.750 0.533 0.324- 46 1.73 21 2.34 22 2.34 2 2.35
24 0.491 0.231 0.445- 6 2.29 25 2.29
25 0.741 0.231 0.330- 5 2.29 24 2.29 27 2.33
26 0.491 0.304 0.076- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.741 0.304 0.199- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.491 0.380 0.449- 10 2.34 29 2.34 30 2.37
29 0.741 0.380 0.326- 9 2.34 28 2.34 22 2.35 27 2.37
30 0.486 0.459 0.566- 32 2.32 28 2.37 13 2.38 21 2.38
31 0.479 0.538 0.959- 47 1.68 14 2.34 33 2.38 20 2.43
32 0.740 0.455 0.681- 30 2.32 11 2.32 33 2.40 38 2.46
33 0.738 0.518 0.847- 48 1.74 12 2.36 31 2.38 32 2.40
34 0.491 0.231 0.945- 15 2.29 35 2.29 26 2.33
35 0.741 0.231 0.830- 34 2.29 36 2.33
36 0.741 0.304 0.699- 35 2.33 16 2.34 38 2.37
37 0.491 0.380 0.949- 19 2.34 38 2.34 26 2.37 20 2.40
38 0.741 0.380 0.826- 48 2.18 37 2.34 18 2.34 36 2.37 32 2.46
39 0.243 0.662 0.757- 41 1.65 49 1.83 65 2.03 63 2.04
40 0.526 0.658 0.520- 42 1.59 66 1.94 64 2.01
41 0.223 0.597 0.745- 39 1.65 14 1.70
42 0.511 0.596 0.520- 40 1.59 21 1.68
43 0.977 0.585 0.549- 57 0.98 2 1.67
44 0.220 0.593 0.244- 58 0.99 4 1.66
45 0.999 0.594 0.032- 59 0.98 12 1.65
46 0.752 0.586 0.223- 60 0.98 23 1.73
47 0.475 0.588 0.059- 61 0.99 31 1.68
48 0.732 0.457 0.917- 62 1.00 33 1.74 38 2.18
49 0.265 0.689 0.601- 52 1.09 54 1.10 39 1.83
50 0.503 0.807 0.497- 56 1.03 55 1.04 53 1.08
51 0.328 0.801 0.487-
52 0.142 0.679 0.554- 49 1.09
53 0.578 0.843 0.479- 50 1.08
54 0.275 0.732 0.605- 49 1.10
55 0.536 0.782 0.424- 50 1.04
56 0.513 0.798 0.589- 50 1.03
57 0.062 0.588 0.616- 43 0.98
58 0.296 0.597 0.171- 44 0.99
59 0.929 0.596 0.108- 45 0.98
60 0.733 0.620 0.265- 46 0.98
61 0.579 0.589 0.114- 47 0.99
62 0.750 0.457 0.009- 48 1.00
63 0.452 0.682 0.863- 39 2.04
64 0.581 0.680 0.346- 40 2.01
65 0.033 0.695 0.842- 39 2.03
66 0.725 0.680 0.619- 40 1.94
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)
0.005786190 0.457852540 0.077450730
0.996641620 0.533965290 0.453055780
0.241027370 0.458512700 0.212427640
0.242324470 0.538277230 0.326855280
0.991428490 0.230672990 0.444974900
0.241428490 0.230672990 0.329989500
0.991428490 0.303590350 0.075592040
0.241428490 0.303590350 0.199372360
0.991428490 0.380094480 0.449204490
0.241428490 0.380094480 0.325759910
0.000090730 0.456410220 0.571331600
0.995874920 0.537986310 0.955522070
0.245450780 0.460141720 0.703925120
0.237169470 0.539798400 0.826927980
0.241428490 0.230672990 0.829989500
0.991428490 0.303590350 0.575592040
0.241428490 0.303590350 0.699372360
0.991428490 0.380094480 0.949204490
0.241428490 0.380094480 0.825759910
0.478482050 0.456901170 0.079340350
0.497723330 0.537755730 0.444703110
0.743474330 0.456517320 0.202183060
0.750265190 0.532831410 0.324109980
0.491428490 0.230672990 0.444974900
0.741428490 0.230672990 0.329989500
0.491428490 0.303590350 0.075592040
0.741428490 0.303590350 0.199372360
0.491428490 0.380094480 0.449204490
0.741428490 0.380094480 0.325759910
0.486115280 0.459323580 0.565690500
0.479018950 0.537688170 0.958880500
0.739953940 0.454864850 0.681092160
0.737746090 0.518081250 0.846556600
0.491428490 0.230672990 0.944974900
0.741428490 0.230672990 0.829989500
0.741428490 0.303590350 0.699372360
0.491428490 0.380094480 0.949204490
0.741428490 0.380094480 0.825759910
0.243291910 0.661652580 0.757072250
0.526331670 0.658030960 0.520488450
0.223073680 0.597021420 0.744742360
0.511289500 0.595570270 0.519827140
0.976714990 0.585371020 0.548678540
0.220077060 0.592845640 0.243911560
0.998990080 0.594291450 0.032136980
0.751681130 0.585825980 0.223451460
0.475178770 0.588310660 0.058890730
0.731749720 0.456652980 0.917400740
0.264818560 0.688663100 0.601449520
0.502666890 0.806963980 0.496839150
0.327944750 0.800527080 0.487138490
0.142475690 0.679440960 0.554219550
0.577603370 0.842524650 0.479301330
0.274896770 0.731784490 0.604719770
0.535725940 0.782243070 0.424335340
0.512935550 0.797608580 0.589418480
0.062145790 0.587718830 0.616264450
0.295644920 0.596902850 0.170635710
0.929246810 0.595931060 0.108246400
0.733344810 0.619831270 0.265259620
0.578770530 0.589370470 0.114135580
0.749685150 0.457458960 0.008908070
0.452463730 0.681540290 0.863494700
0.581360060 0.679960670 0.346324080
0.033306810 0.694757930 0.841718380
0.725241260 0.680422820 0.618693390
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)
0.00578619 0.45785254 0.07745073
0.99664162 0.53396529 0.45305578
0.24102737 0.45851270 0.21242764
0.24232447 0.53827723 0.32685528
0.99142849 0.23067299 0.44497490
0.24142849 0.23067299 0.32998950
0.99142849 0.30359035 0.07559204
0.24142849 0.30359035 0.19937236
0.99142849 0.38009448 0.44920449
0.24142849 0.38009448 0.32575991
0.00009073 0.45641022 0.57133160
0.99587492 0.53798631 0.95552207
0.24545078 0.46014172 0.70392512
0.23716947 0.53979840 0.82692798
0.24142849 0.23067299 0.82998950
0.99142849 0.30359035 0.57559204
0.24142849 0.30359035 0.69937236
0.99142849 0.38009448 0.94920449
0.24142849 0.38009448 0.82575991
0.47848205 0.45690117 0.07934035
0.49772333 0.53775573 0.44470311
0.74347433 0.45651732 0.20218306
0.75026519 0.53283141 0.32410998
0.49142849 0.23067299 0.44497490
0.74142849 0.23067299 0.32998950
0.49142849 0.30359035 0.07559204
0.74142849 0.30359035 0.19937236
0.49142849 0.38009448 0.44920449
0.74142849 0.38009448 0.32575991
0.48611528 0.45932358 0.56569050
0.47901895 0.53768817 0.95888050
0.73995394 0.45486485 0.68109216
0.73774609 0.51808125 0.84655660
0.49142849 0.23067299 0.94497490
0.74142849 0.23067299 0.82998950
0.74142849 0.30359035 0.69937236
0.49142849 0.38009448 0.94920449
0.74142849 0.38009448 0.82575991
0.24329191 0.66165258 0.75707225
0.52633167 0.65803096 0.52048845
0.22307368 0.59702142 0.74474236
0.51128950 0.59557027 0.51982714
0.97671499 0.58537102 0.54867854
0.22007706 0.59284564 0.24391156
0.99899008 0.59429145 0.03213698
0.75168113 0.58582598 0.22345146
0.47517877 0.58831066 0.05889073
0.73174972 0.45665298 0.91740074
0.26481856 0.68866310 0.60144952
0.50266689 0.80696398 0.49683915
0.32794475 0.80052708 0.48713849
0.14247569 0.67944096 0.55421955
0.57760337 0.84252465 0.47930133
0.27489677 0.73178449 0.60471977
0.53572594 0.78224307 0.42433534
0.51293555 0.79760858 0.58941848
0.06214579 0.58771883 0.61626445
0.29564492 0.59690285 0.17063571
0.92924681 0.59593106 0.10824640
0.73334481 0.61983127 0.26525962
0.57877053 0.58937047 0.11413558
0.74968515 0.45745896 0.00890807
0.45246373 0.68154029 0.86349470
0.58136006 0.67996067 0.34632408
0.03330681 0.69475793 0.84171838
0.72524126 0.68042282 0.61869339
position of ions in cartesian coordinates (Angst):
0.04434015 11.59566500 0.83935370
7.63736440 13.52331173 4.90988328
1.84701684 11.61238434 2.30213357
1.85695665 13.63251678 3.54221565
7.59741566 5.84207028 4.82230868
1.85009066 5.84207028 3.57618201
7.59741566 7.68878992 0.81921059
1.85009066 7.68878992 2.16065010
7.59741566 9.62634882 4.86814585
1.85009066 9.62634882 3.53034484
0.00069527 11.55913651 6.19166910
7.63148910 13.62514888 10.35524111
1.88091387 11.65364123 7.62861955
1.81745337 13.67104224 8.96163352
1.85009066 5.84207028 8.99481201
7.59741566 7.68878992 6.23784059
1.85009066 7.68878992 7.57928010
7.59741566 9.62634882 10.28677585
1.85009066 9.62634882 8.94897484
3.66665580 11.57157041 0.85983200
3.81410365 13.61930917 4.81936323
5.69731814 11.56184895 2.19111039
5.74935718 13.49459486 3.51246412
3.76586566 5.84207028 4.82230868
5.68164066 5.84207028 3.57618201
3.76586566 7.68878992 0.81921059
5.68164066 7.68878992 2.16065010
3.76586566 9.62634882 4.86814585
5.68164066 9.62634882 3.53034484
3.72515000 11.63292085 6.13053503
3.67077012 13.61759813 10.39163729
5.67034104 11.51999816 7.38117282
5.65342206 13.12102935 9.17435398
3.76586566 5.84207028 10.24093868
5.68164066 5.84207028 8.99481201
5.68164066 7.68878992 7.57928010
3.76586566 9.62634882 10.28677585
5.68164066 9.62634882 8.94897484
1.86437024 16.75714557 8.20458881
4.03333222 16.66542370 5.64066866
1.70943592 15.12028389 8.07096659
3.91806257 15.08353177 5.63350187
7.48466464 14.82522353 5.94617199
1.68647252 15.01452725 2.64333299
7.65536088 15.05114412 0.34827681
5.76020767 14.83674593 2.42160157
3.64134243 14.89967344 0.63821415
5.60747128 11.56528470 9.94211034
2.02933111 17.44121940 6.51806483
3.85198664 20.43733115 5.38437505
2.51307341 20.27430893 5.27924647
1.09180546 17.20765764 6.00622136
4.42623238 21.33794779 5.19431313
2.10656144 18.53332035 6.55350537
4.10532145 19.81124444 4.59863241
3.93067641 20.20039442 6.38768132
0.47622940 14.88468463 6.67861807
2.26555659 15.11728096 1.84922355
7.12091123 15.09266921 1.17309438
5.61969461 15.69797071 2.87468747
4.43517645 14.92651440 1.23691696
5.74491227 11.58569711 0.09653907
3.46727481 17.26082569 9.35791657
4.45502028 17.22081992 3.75320410
0.25523342 17.59557829 9.12192093
5.55759630 17.23252442 6.70494113
--------------------------------------------------------------------------------------------------------
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 701517. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 6112. 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 1389
Maximum index for augmentation-charges 4215 (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) : 0.1425203E+04 (-0.8341928E+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 = 26142.45224461
-Hartree energ DENC = -34822.44082976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.27576154
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.00221422
eigenvalues EBANDS = -314.54361936
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1425.20337987 eV
energy without entropy = 1425.20559409 energy(sigma->0) = 1425.20411795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1718
total energy-change (2. order) :-0.1539552E+04 (-0.1474535E+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 = 26142.45224461
-Hartree energ DENC = -34822.44082976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.27576154
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.02824676
eigenvalues EBANDS = -1854.07005852
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.34909183 eV
energy without entropy = -114.32084507 energy(sigma->0) = -114.33967624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.2350630E+03 (-0.2319337E+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 = 26142.45224461
-Hartree energ DENC = -34822.44082976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.27576154
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.00852139
eigenvalues EBANDS = -2089.15280233
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -349.41211028 eV
energy without entropy = -349.40358888 energy(sigma->0) = -349.40926981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.1078031E+02 (-0.1072219E+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 = 26142.45224461
-Hartree energ DENC = -34822.44082976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.27576154
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.00958836
eigenvalues EBANDS = -2099.93204315
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.19241805 eV
energy without entropy = -360.18282969 energy(sigma->0) = -360.18922193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.4428472E+00 (-0.4423719E+00)
number of electron 255.9999919 magnetization
augmentation part -6.3114473 magnetization
Broyden mixing:
rms(total) = 0.36361E+01 rms(broyden)= 0.36344E+01
rms(prec ) = 0.37786E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26142.45224461
-Hartree energ DENC = -34822.44082976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.27576154
PAW double counting = 7841.10245098 -7153.46082637
entropy T*S EENTRO = -0.00902955
eigenvalues EBANDS = -2100.37544911
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.63526521 eV
energy without entropy = -360.62623566 energy(sigma->0) = -360.63225536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.2190215E+02 (-0.7623137E+01)
number of electron 255.9999929 magnetization
augmentation part -7.1410690 magnetization
Broyden mixing:
rms(total) = 0.20821E+01 rms(broyden)= 0.20817E+01
rms(prec ) = 0.21199E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2206
1.2206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26142.45224461
-Hartree energ DENC = -35111.82381080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2.24246961
PAW double counting = 13337.63973855 -12654.83219848
entropy T*S EENTRO = -0.01286022
eigenvalues EBANDS = -1800.28569637
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.73311678 eV
energy without entropy = -338.72025657 energy(sigma->0) = -338.72883004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.8797322E-01 (-0.2186972E+01)
number of electron 255.9999928 magnetization
augmentation part -7.6199439 magnetization
Broyden mixing:
rms(total) = 0.10674E+01 rms(broyden)= 0.10671E+01
rms(prec ) = 0.11168E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
1.1242 1.3352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26142.45224461
-Hartree energ DENC = -35149.34733380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3.76376658
PAW double counting = 19981.67669743 -19300.31056013
entropy T*S EENTRO = 0.00384493
eigenvalues EBANDS = -1767.43168516
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.82109001 eV
energy without entropy = -338.82493494 energy(sigma->0) = -338.82237165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.5965754E+00 (-0.3990347E+00)
number of electron 255.9999929 magnetization
augmentation part -7.4831942 magnetization
Broyden mixing:
rms(total) = 0.55952E+00 rms(broyden)= 0.55948E+00
rms(prec ) = 0.62231E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2131
1.8337 0.9028 0.9028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26142.45224461
-Hartree energ DENC = -35200.25365583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5.07686008
PAW double counting = 22824.25419164 -22142.97651791
entropy T*S EENTRO = -0.02994098
eigenvalues EBANDS = -1717.11963174
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -338.22451459 eV
energy without entropy = -338.19457361 energy(sigma->0) = -338.21453426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.2806736E+00 (-0.2399359E+00)
number of electron 255.9999928 magnetization
augmentation part -7.3772106 magnetization
Broyden mixing:
rms(total) = 0.31450E+00 rms(broyden)= 0.31448E+00
rms(prec ) = 0.34621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
2.4878 1.0563 1.0563 0.5448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26142.45224461
-Hartree energ DENC = -35193.36158586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6.67420264
PAW double counting = 24114.34533989 -23433.28214286
entropy T*S EENTRO = -0.01321085
eigenvalues EBANDS = -1725.13062411
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.94384101 eV
energy without entropy = -337.93063016 energy(sigma->0) = -337.93943739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.1318652E+00 (-0.4010067E-01)
number of electron 255.9999928 magnetization
augmentation part -7.3610269 magnetization
Broyden mixing:
rms(total) = 0.11547E+00 rms(broyden)= 0.11546E+00
rms(prec ) = 0.12979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2556
2.5254 1.1798 1.1798 0.8529 0.5399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26142.45224461
-Hartree energ DENC = -35231.85269834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.70526784
PAW double counting = 25508.21294974 -24827.44291572
entropy T*S EENTRO = -0.04423684
eigenvalues EBANDS = -1688.21452263
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.81197580 eV
energy without entropy = -337.76773896 energy(sigma->0) = -337.79723019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1618988E-01 (-0.3447141E-01)
number of electron 255.9999928 magnetization
augmentation part -7.4217851 magnetization
Broyden mixing:
rms(total) = 0.12018E+00 rms(broyden)= 0.12014E+00
rms(prec ) = 0.13281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1330
2.5014 1.1817 1.1817 0.9669 0.5372 0.4288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26142.45224461
-Hartree energ DENC = -35243.79287950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.03986620
PAW double counting = 25501.56636592 -24820.81019935
entropy T*S EENTRO = -0.02902209
eigenvalues EBANDS = -1676.62647699
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.82816567 eV
energy without entropy = -337.79914358 energy(sigma->0) = -337.81849164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.1140448E-01 (-0.4690636E-02)
number of electron 255.9999928 magnetization
augmentation part -7.4345271 magnetization
Broyden mixing:
rms(total) = 0.89472E-01 rms(broyden)= 0.89469E-01
rms(prec ) = 0.92856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
2.5092 1.7893 1.0773 0.9012 0.9012 0.5431 0.4482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26142.45224461
-Hartree energ DENC = -35243.68718480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.02109191
PAW double counting = 25326.10091321 -24645.28875787
entropy T*S EENTRO = -0.04071593
eigenvalues EBANDS = -1676.74628787
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.81676119 eV
energy without entropy = -337.77604526 energy(sigma->0) = -337.80318922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.6504996E-02 (-0.3403184E-02)
number of electron 255.9999928 magnetization
augmentation part -7.4178929 magnetization
Broyden mixing:
rms(total) = 0.41664E-01 rms(broyden)= 0.41649E-01
rms(prec ) = 0.43595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2101
2.4434 2.4434 0.9740 0.9740 1.0815 0.7782 0.5479 0.4385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26142.45224461
-Hartree energ DENC = -35245.16877279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.92568728
PAW double counting = 25112.10309705 -24431.21533252
entropy T*S EENTRO = -0.03989988
eigenvalues EBANDS = -1675.23921548
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.81025620 eV
energy without entropy = -337.77035632 energy(sigma->0) = -337.79695624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.1222101E-02 (-0.1437196E-02)
number of electron 255.9999928 magnetization
augmentation part -7.4028786 magnetization
Broyden mixing:
rms(total) = 0.14699E-01 rms(broyden)= 0.14683E-01
rms(prec ) = 0.17230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2123
2.5877 2.5877 0.8819 0.8819 1.0125 0.9862 0.9862 0.5438 0.4423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26142.45224461
-Hartree energ DENC = -35248.41950491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.91295098
PAW double counting = 24919.32166612 -24238.40270070
entropy T*S EENTRO = -0.04029905
eigenvalues EBANDS = -1672.00777088
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.81147830 eV
energy without entropy = -337.77117925 energy(sigma->0) = -337.79804528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.5363154E-03 (-0.1830788E-03)
number of electron 255.9999928 magnetization
augmentation part -7.3993242 magnetization
Broyden mixing:
rms(total) = 0.12215E-01 rms(broyden)= 0.12212E-01
rms(prec ) = 0.14281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2168
2.5217 2.5217 1.4143 0.9458 0.9458 1.0598 1.0598 0.7084 0.5479 0.4430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26142.45224461
-Hartree energ DENC = -35250.83452090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.93242186
PAW double counting = 24878.36859022 -24197.44009206
entropy T*S EENTRO = -0.04023831
eigenvalues EBANDS = -1669.62235558
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.81201462 eV
energy without entropy = -337.77177631 energy(sigma->0) = -337.79860185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.4311624E-03 (-0.6818309E-04)
number of electron 255.9999928 magnetization
augmentation part -7.3996633 magnetization
Broyden mixing:
rms(total) = 0.67506E-02 rms(broyden)= 0.67500E-02
rms(prec ) = 0.89241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2426
2.5920 2.5920 1.8796 0.9577 0.9577 1.1338 0.9355 0.9355 0.6947 0.5470
0.4432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26142.45224461
-Hartree energ DENC = -35253.12494488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.97763091
PAW double counting = 24896.52444934 -24215.60510101
entropy T*S EENTRO = -0.04044753
eigenvalues EBANDS = -1667.36821276
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.81244578 eV
energy without entropy = -337.77199825 energy(sigma->0) = -337.79896327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.6674041E-03 (-0.9968314E-04)
number of electron 255.9999928 magnetization
augmentation part -7.4034213 magnetization
Broyden mixing:
rms(total) = 0.37020E-02 rms(broyden)= 0.36980E-02
rms(prec ) = 0.54727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2571
2.7174 2.7174 1.9850 1.4033 0.9411 0.9411 0.9561 0.9561 0.8038 0.4430
0.5466 0.6744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26142.45224461
-Hartree energ DENC = -35256.20398020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.03460215
PAW double counting = 24909.45740290 -24228.54522320
entropy T*S EENTRO = -0.04031157
eigenvalues EBANDS = -1664.33978341
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.81311318 eV
energy without entropy = -337.77280161 energy(sigma->0) = -337.79967599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.6550763E-03 (-0.4748748E-04)
number of electron 255.9999928 magnetization
augmentation part -7.4041863 magnetization
Broyden mixing:
rms(total) = 0.41501E-02 rms(broyden)= 0.41488E-02
rms(prec ) = 0.51489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2233
2.7021 2.7021 2.1626 1.2599 0.9952 0.9952 1.0115 1.0115 0.4431 0.7100
0.7100 0.5473 0.6520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26142.45224461
-Hartree energ DENC = -35257.74225363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.04128571
PAW double counting = 24908.32293234 -24227.40831099
entropy T*S EENTRO = -0.04040552
eigenvalues EBANDS = -1662.81119631
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.81376826 eV
energy without entropy = -337.77336274 energy(sigma->0) = -337.80029975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.4684109E-03 (-0.1657526E-04)
number of electron 255.9999928 magnetization
augmentation part -7.4024987 magnetization
Broyden mixing:
rms(total) = 0.35170E-02 rms(broyden)= 0.35166E-02
rms(prec ) = 0.43032E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2347
3.1617 2.3581 1.6261 1.6261 1.4322 0.9942 0.9942 1.0938 0.7656 0.7656
0.7920 0.4430 0.5466 0.6863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26142.45224461
-Hartree energ DENC = -35258.69366788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.04471255
PAW double counting = 24906.11258634 -24225.19774242
entropy T*S EENTRO = -0.04034860
eigenvalues EBANDS = -1661.86395681
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.81423667 eV
energy without entropy = -337.77388807 energy(sigma->0) = -337.80078713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.5551881E-03 (-0.7613456E-05)
number of electron 255.9999928 magnetization
augmentation part -7.4020515 magnetization
Broyden mixing:
rms(total) = 0.18392E-02 rms(broyden)= 0.18389E-02
rms(prec ) = 0.25027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3497
3.8192 2.4481 2.4481 2.2799 1.0014 1.0014 1.1182 1.1182 0.8547 0.8547
0.8131 0.8131 0.4430 0.5466 0.6857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26142.45224461
-Hartree energ DENC = -35260.02698709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.05631907
PAW double counting = 24902.06903107 -24221.15373596
entropy T*S EENTRO = -0.04037686
eigenvalues EBANDS = -1660.54322222
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.81479186 eV
energy without entropy = -337.77441499 energy(sigma->0) = -337.80133290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.5992467E-03 (-0.1330514E-04)
number of electron 255.9999928 magnetization
augmentation part -7.4015734 magnetization
Broyden mixing:
rms(total) = 0.26436E-02 rms(broyden)= 0.26430E-02
rms(prec ) = 0.28410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3768
4.7317 2.5441 2.2541 2.2541 1.0250 1.0250 1.1078 1.1078 0.8333 0.8333
0.9085 0.9085 0.8326 0.4430 0.5466 0.6728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26142.45224461
-Hartree energ DENC = -35261.50258433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.06228103
PAW double counting = 24905.07046247 -24224.15501232
entropy T*S EENTRO = -0.04038782
eigenvalues EBANDS = -1659.07433028
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.81539110 eV
energy without entropy = -337.77500328 energy(sigma->0) = -337.80192850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.1589766E-03 (-0.4179512E-05)
number of electron 255.9999928 magnetization
augmentation part -7.4017133 magnetization
Broyden mixing:
rms(total) = 0.14691E-02 rms(broyden)= 0.14690E-02
rms(prec ) = 0.16421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3763
4.9411 2.4830 2.4830 2.0168 1.1827 1.1827 1.0734 1.0734 0.9603 0.9603
0.8923 0.8923 0.8020 0.8020 0.4430 0.5466 0.6626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26142.45224461
-Hartree energ DENC = -35262.01200538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.06398179
PAW double counting = 24906.61808703 -24225.70265084
entropy T*S EENTRO = -0.04040015
eigenvalues EBANDS = -1658.56674267
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.81555008 eV
energy without entropy = -337.77514993 energy(sigma->0) = -337.80208336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.1240498E-03 (-0.4100143E-05)
number of electron 255.9999928 magnetization
augmentation part -7.4022008 magnetization
Broyden mixing:
rms(total) = 0.69626E-03 rms(broyden)= 0.69517E-03
rms(prec ) = 0.88433E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4262
5.5632 2.9634 2.3827 1.8050 1.3426 1.3426 1.2056 1.0280 1.0280 0.9379
0.9379 0.9228 0.9228 0.4430 0.5466 0.8138 0.8138 0.6713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 86.77061607
Ewald energy TEWEN = 26142.45224461
-Hartree energ DENC = -35262.20542865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.06439213
PAW double counting = 24909.11711307 -24228.20180688
entropy T*S EENTRO = -0.04038459
eigenvalues EBANDS = -1658.37373935
atomic energy EATOM = 9663.60131947
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -337.81567413 eV
energy without entropy = -337.77528954 energy(sigma->0) = -337.80221260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------