iterations/neb0_image06_iter67_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 2024.09.29 12:00:41
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 200
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 = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 N 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
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 = 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 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.217 0.526 0.329- 31 1.10 32 1.11 8 1.85 7 1.87
2 0.270 0.396 0.282- 34 1.10 36 1.10 35 1.10 7 1.86
3 0.139 0.455 0.231- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.651 0.643 0.483- 53 1.10 52 1.10 13 1.86 12 1.89
5 0.558 0.582 0.510- 55 1.08 57 1.09 56 1.09 12 1.86
6 0.593 0.775 0.481- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.270 0.489 0.288- 18 1.65 17 1.65 2 1.86 1 1.87
8 0.171 0.535 0.249- 20 1.67 19 1.68 1 1.85 3 1.87
9 0.360 0.538 0.363- 42 1.49 43 1.50 18 1.64 25 1.75
10 0.445 0.470 0.349- 45 1.47 44 1.49 25 1.74 27 1.74
11 0.376 0.420 0.489- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.610 0.577 0.443- 22 1.64 21 1.66 5 1.86 4 1.89
13 0.642 0.728 0.436- 24 1.66 23 1.67 4 1.86 6 1.87
14 0.635 0.422 0.432- 64 1.48 63 1.51 22 1.63 28 1.74
15 0.569 0.322 0.362- 65 1.50 66 1.51 28 1.72 30 1.73
16 0.564 0.368 0.557- 67 1.48 68 1.50 29 1.72 28 1.79
17 0.284 0.520 0.189- 33 0.98 7 1.65
18 0.308 0.512 0.361- 9 1.64 7 1.65
19 0.195 0.562 0.155- 40 0.97 8 1.68
20 0.135 0.595 0.278- 41 0.96 8 1.67
21 0.596 0.586 0.337- 54 0.98 12 1.66
22 0.629 0.501 0.459- 14 1.63 12 1.64
23 0.638 0.715 0.327- 61 0.97 13 1.67
24 0.688 0.773 0.450- 62 0.97 13 1.66
25 0.393 0.472 0.401- 10 1.74 9 1.75 11 1.76
26 0.348 0.460 0.574- 49 1.01 48 1.02 11 1.72
27 0.457 0.554 0.335- 50 1.00 51 1.01 10 1.74
28 0.588 0.372 0.448- 15 1.72 14 1.74 16 1.79
29 0.599 0.386 0.643- 69 1.00 70 1.01 16 1.72
30 0.603 0.259 0.323- 72 1.02 71 1.02 15 1.73
31 0.206 0.498 0.388- 1 1.10
32 0.226 0.577 0.353- 1 1.11
33 0.259 0.542 0.159- 17 0.98
34 0.265 0.373 0.348- 2 1.10
35 0.301 0.377 0.256- 2 1.10
36 0.243 0.379 0.238- 2 1.10
37 0.113 0.462 0.181- 3 1.10
38 0.124 0.438 0.294- 3 1.10
39 0.162 0.415 0.208- 3 1.10
40 0.177 0.584 0.112- 19 0.97
41 0.107 0.582 0.304- 20 0.96
42 0.376 0.559 0.273- 9 1.49
43 0.363 0.596 0.426- 9 1.50
44 0.477 0.434 0.407- 10 1.49
45 0.448 0.440 0.260- 10 1.47
46 0.345 0.369 0.453- 11 1.49
47 0.417 0.388 0.527- 11 1.49
48 0.316 0.475 0.564- 26 1.02
49 0.364 0.490 0.618- 26 1.01
50 0.488 0.570 0.315- 27 1.00
51 0.447 0.585 0.385- 27 1.01
52 0.645 0.644 0.556- 4 1.10
53 0.686 0.629 0.474- 4 1.10
54 0.610 0.625 0.307- 21 0.98
55 0.563 0.584 0.581- 5 1.08
56 0.542 0.534 0.495- 5 1.09
57 0.536 0.622 0.488- 5 1.09
58 0.592 0.826 0.452- 6 1.10
59 0.595 0.782 0.554- 6 1.10
60 0.561 0.752 0.466- 6 1.10
61 0.644 0.753 0.287- 23 0.97
62 0.688 0.806 0.499- 24 0.97
63 0.645 0.417 0.334- 14 1.51
64 0.674 0.400 0.485- 14 1.48
65 0.527 0.290 0.394- 15 1.50
66 0.560 0.365 0.281- 15 1.51
67 0.526 0.416 0.565- 16 1.48
68 0.546 0.297 0.567- 16 1.50
69 0.605 0.434 0.658- 29 1.00
70 0.626 0.358 0.656- 29 1.01
71 0.627 0.270 0.278- 30 1.02
72 0.612 0.220 0.362- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 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 .
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 : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.217399760 0.526305450 0.329482260
0.269783920 0.395772260 0.282388800
0.139426600 0.455115280 0.230988540
0.650596470 0.642940450 0.482982880
0.558225270 0.581563570 0.509609460
0.593372050 0.775487880 0.481264580
0.270461250 0.488747310 0.287555210
0.170767210 0.535028460 0.249166820
0.360222120 0.537974830 0.363305590
0.445035070 0.470105820 0.348982510
0.376130260 0.420252480 0.489022000
0.610489140 0.576766680 0.443091380
0.642394490 0.728159280 0.436300840
0.634906860 0.421792070 0.431966050
0.568912100 0.322379840 0.362034530
0.563664160 0.367689550 0.556718050
0.283659990 0.519753930 0.188940710
0.308156300 0.512344220 0.360947430
0.195248790 0.562159700 0.155417110
0.135001730 0.595138360 0.277719570
0.596478640 0.586207170 0.336797420
0.629476640 0.500558710 0.458912290
0.637904880 0.715289460 0.326765750
0.688064290 0.773413700 0.450432400
0.393302460 0.472002050 0.400985040
0.348075650 0.459558360 0.573912820
0.457373250 0.554369550 0.334933190
0.587978090 0.371696250 0.447973350
0.599246170 0.386034920 0.643102220
0.602855000 0.259219610 0.322675370
0.206158320 0.498020200 0.388435850
0.225867140 0.577070410 0.353120830
0.258871130 0.542290780 0.158956530
0.264500180 0.372748730 0.348039630
0.301460730 0.376711470 0.255663020
0.243136680 0.378811700 0.237515180
0.112863810 0.461512350 0.180987270
0.123872810 0.437945520 0.293554350
0.161620440 0.414847460 0.207705710
0.176635090 0.584398390 0.111888940
0.107024840 0.581723130 0.303717710
0.375868860 0.558646790 0.272865700
0.362696170 0.596314770 0.425538950
0.477337940 0.434285920 0.407136680
0.447735410 0.439846970 0.259639060
0.344909870 0.369455150 0.452518900
0.416561690 0.388103450 0.527049070
0.316279760 0.475435330 0.563607450
0.364118080 0.489515020 0.618056130
0.487537790 0.569669420 0.314726510
0.447429860 0.584852010 0.384655680
0.644982930 0.643710300 0.555679160
0.685569090 0.628637860 0.473796430
0.610045520 0.624743630 0.306797420
0.562820980 0.584140320 0.581249790
0.541766460 0.533950900 0.495373130
0.536401610 0.621794080 0.488300940
0.592231380 0.825931790 0.451912730
0.595055380 0.781826510 0.554072570
0.561168450 0.751792470 0.466374620
0.643820430 0.752769960 0.287426410
0.688352950 0.805705010 0.499042050
0.644936990 0.416732760 0.333767930
0.673508930 0.399503460 0.485364480
0.526712560 0.289819850 0.393796180
0.560100720 0.364996420 0.280902890
0.526377190 0.415983640 0.564537080
0.546417000 0.297470870 0.567140550
0.604758950 0.434135390 0.658359330
0.626065220 0.357568470 0.656263820
0.627432970 0.269927790 0.277562640
0.612057010 0.220129390 0.362334290
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
67 67
68 68
69 69
70 70
71 71
72 72
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568
dimension x,y,z NGX = 150 NGY = 98 NGZ = 80
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160
support grid NGXF= 300 NGYF= 196 NGZF= 160
ions per type = 6 10 8 6 42
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 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. 48.92 32.61 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; 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= -0.206E-25a.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 = 12.01 28.09 16.00 14.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 184.0000 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 = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
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 37
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 : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.21739976 0.52630545 0.32948226
0.26978392 0.39577226 0.28238880
0.13942660 0.45511528 0.23098854
0.65059647 0.64294045 0.48298288
0.55822527 0.58156357 0.50960946
0.59337205 0.77548788 0.48126458
0.27046125 0.48874731 0.28755521
0.17076721 0.53502846 0.24916682
0.36022212 0.53797483 0.36330559
0.44503507 0.47010582 0.34898251
0.37613026 0.42025248 0.48902200
0.61048914 0.57676668 0.44309138
0.64239449 0.72815928 0.43630084
0.63490686 0.42179207 0.43196605
0.56891210 0.32237984 0.36203453
0.56366416 0.36768955 0.55671805
0.28365999 0.51975393 0.18894071
0.30815630 0.51234422 0.36094743
0.19524879 0.56215970 0.15541711
0.13500173 0.59513836 0.27771957
0.59647864 0.58620717 0.33679742
0.62947664 0.50055871 0.45891229
0.63790488 0.71528946 0.32676575
0.68806429 0.77341370 0.45043240
0.39330246 0.47200205 0.40098504
0.34807565 0.45955836 0.57391282
0.45737325 0.55436955 0.33493319
0.58797809 0.37169625 0.44797335
0.59924617 0.38603492 0.64310222
0.60285500 0.25921961 0.32267537
0.20615832 0.49802020 0.38843585
0.22586714 0.57707041 0.35312083
0.25887113 0.54229078 0.15895653
0.26450018 0.37274873 0.34803963
0.30146073 0.37671147 0.25566302
0.24313668 0.37881170 0.23751518
0.11286381 0.46151235 0.18098727
0.12387281 0.43794552 0.29355435
0.16162044 0.41484746 0.20770571
0.17663509 0.58439839 0.11188894
0.10702484 0.58172313 0.30371771
0.37586886 0.55864679 0.27286570
0.36269617 0.59631477 0.42553895
0.47733794 0.43428592 0.40713668
0.44773541 0.43984697 0.25963906
0.34490987 0.36945515 0.45251890
0.41656169 0.38810345 0.52704907
0.31627976 0.47543533 0.56360745
0.36411808 0.48951502 0.61805613
0.48753779 0.56966942 0.31472651
0.44742986 0.58485201 0.38465568
0.64498293 0.64371030 0.55567916
0.68556909 0.62863786 0.47379643
0.61004552 0.62474363 0.30679742
0.56282098 0.58414032 0.58124979
0.54176646 0.53395090 0.49537313
0.53640161 0.62179408 0.48830094
0.59223138 0.82593179 0.45191273
0.59505538 0.78182651 0.55407257
0.56116845 0.75179247 0.46637462
0.64382043 0.75276996 0.28742641
0.68835295 0.80570501 0.49904205
0.64493699 0.41673276 0.33376793
0.67350893 0.39950346 0.48536448
0.52671256 0.28981985 0.39379618
0.56010072 0.36499642 0.28090289
0.52637719 0.41598364 0.56453708
0.54641700 0.29747087 0.56714055
0.60475895 0.43413539 0.65835933
0.62606522 0.35756847 0.65626382
0.62743297 0.26992779 0.27756264
0.61205701 0.22012939 0.36233429
position of ions in cartesian coordinates (Angst):
6.52199280 10.52610900 4.94223390
8.09351760 7.91544520 4.23583200
4.18279800 9.10230560 3.46482810
19.51789410 12.85880900 7.24474320
16.74675810 11.63127140 7.64414190
17.80116150 15.50975760 7.21896870
8.11383750 9.77494620 4.31332815
5.12301630 10.70056920 3.73750230
10.80666360 10.75949660 5.44958385
13.35105210 9.40211640 5.23473765
11.28390780 8.40504960 7.33533000
18.31467420 11.53533360 6.64637070
19.27183470 14.56318560 6.54451260
19.04720580 8.43584140 6.47949075
17.06736300 6.44759680 5.43051795
16.90992480 7.35379100 8.35077075
8.50979970 10.39507860 2.83411065
9.24468900 10.24688440 5.41421145
5.85746370 11.24319400 2.33125665
4.05005190 11.90276720 4.16579355
17.89435920 11.72414340 5.05196130
18.88429920 10.01117420 6.88368435
19.13714640 14.30578920 4.90148625
20.64192870 15.46827400 6.75648600
11.79907380 9.44004100 6.01477560
10.44226950 9.19116720 8.60869230
13.72119750 11.08739100 5.02399785
17.63934270 7.43392500 6.71960025
17.97738510 7.72069840 9.64653330
18.08565000 5.18439220 4.84013055
6.18474960 9.96040400 5.82653775
6.77601420 11.54140820 5.29681245
7.76613390 10.84581560 2.38434795
7.93500540 7.45497460 5.22059445
9.04382190 7.53422940 3.83494530
7.29410040 7.57623400 3.56272770
3.38591430 9.23024700 2.71480905
3.71618430 8.75891040 4.40331525
4.84861320 8.29694920 3.11558565
5.29905270 11.68796780 1.67833410
3.21074520 11.63446260 4.55576565
11.27606580 11.17293580 4.09298550
10.88088510 11.92629540 6.38308425
14.32013820 8.68571840 6.10705020
13.43206230 8.79693940 3.89458590
10.34729610 7.38910300 6.78778350
12.49685070 7.76206900 7.90573605
9.48839280 9.50870660 8.45411175
10.92354240 9.79030040 9.27084195
14.62613370 11.39338840 4.72089765
13.42289580 11.69704020 5.76983520
19.34948790 12.87420600 8.33518740
20.56707270 12.57275720 7.10694645
18.30136560 12.49487260 4.60196130
16.88462940 11.68280640 8.71874685
16.25299380 10.67901800 7.43059695
16.09204830 12.43588160 7.32451410
17.76694140 16.51863580 6.77869095
17.85166140 15.63653020 8.31108855
16.83505350 15.03584940 6.99561930
19.31461290 15.05539920 4.31139615
20.65058850 16.11410020 7.48563075
19.34810970 8.33465520 5.00651895
20.20526790 7.99006920 7.28046720
15.80137680 5.79639700 5.90694270
16.80302160 7.29992840 4.21354335
15.79131570 8.31967280 8.46805620
16.39251000 5.94941740 8.50710825
18.14276850 8.68270780 9.87538995
18.78195660 7.15136940 9.84395730
18.82298910 5.39855580 4.16343960
18.36171030 4.40258780 5.43501435
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
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 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 563028. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2396
Maximum index for augmentation-charges 1427 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1451570E+04 (-0.4425296E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -20319.42496819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.31227889
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04547844
eigenvalues EBANDS = -1107.76656803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.57031081 eV
energy without entropy = 1451.52483237 energy(sigma->0) = 1451.55515133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1220687E+04 (-0.1143731E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -20319.42496819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.31227889
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03722601
eigenvalues EBANDS = -2328.44511653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.88350988 eV
energy without entropy = 230.84628387 energy(sigma->0) = 230.87110121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5954975E+03 (-0.5921640E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -20319.42496819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.31227889
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02330723
eigenvalues EBANDS = -2923.92869094
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.61398331 eV
energy without entropy = -364.63729054 energy(sigma->0) = -364.62175239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6890233E+02 (-0.6863638E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -20319.42496819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.31227889
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02149594
eigenvalues EBANDS = -2992.82920690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51631056 eV
energy without entropy = -433.53780650 energy(sigma->0) = -433.52347587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1543893E+01 (-0.1541144E+01)
number of electron 183.9999961 magnetization
augmentation part 8.3095258 magnetization
Broyden mixing:
rms(total) = 0.42883E+01 rms(broyden)= 0.42858E+01
rms(prec ) = 0.44487E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -20319.42496819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.31227889
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02141457
eigenvalues EBANDS = -2994.37301863
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.06020366 eV
energy without entropy = -435.08161823 energy(sigma->0) = -435.06734185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4636313E+02 (-0.1505063E+02)
number of electron 183.9999966 magnetization
augmentation part 6.4062875 magnetization
Broyden mixing:
rms(total) = 0.20988E+01 rms(broyden)= 0.20980E+01
rms(prec ) = 0.21373E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -20749.98314962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.71409995
PAW double counting = 10170.80027175 -10025.34774510
entropy T*S EENTRO = 0.04516381
eigenvalues EBANDS = -2537.72156238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.69707847 eV
energy without entropy = -388.74224229 energy(sigma->0) = -388.71213308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3508734E+01 (-0.1382891E+01)
number of electron 183.9999965 magnetization
augmentation part 6.1139143 magnetization
Broyden mixing:
rms(total) = 0.10461E+01 rms(broyden)= 0.10458E+01
rms(prec ) = 0.10712E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
1.2835 1.2835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -20893.98270232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.96009008
PAW double counting = 15139.98714394 -14995.27109171
entropy T*S EENTRO = 0.02551294
eigenvalues EBANDS = -2397.70314028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.18834423 eV
energy without entropy = -385.21385717 energy(sigma->0) = -385.19684854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1471069E+01 (-0.2146414E+00)
number of electron 183.9999966 magnetization
augmentation part 6.2054643 magnetization
Broyden mixing:
rms(total) = 0.44342E+00 rms(broyden)= 0.44333E+00
rms(prec ) = 0.46343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4622
2.2436 1.0716 1.0716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -20967.25748499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.93215083
PAW double counting = 17382.97919271 -17238.47826270
entropy T*S EENTRO = 0.03934007
eigenvalues EBANDS = -2326.72805397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71727494 eV
energy without entropy = -383.75661501 energy(sigma->0) = -383.73038829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5449584E+00 (-0.1965244E+00)
number of electron 183.9999965 magnetization
augmentation part 6.1839896 magnetization
Broyden mixing:
rms(total) = 0.14053E+00 rms(broyden)= 0.14036E+00
rms(prec ) = 0.15939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3054
2.2908 1.0700 0.9304 0.9304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -21049.53076331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.03241777
PAW double counting = 19059.02673642 -18914.82900194
entropy T*S EENTRO = 0.02444204
eigenvalues EBANDS = -2247.69199060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17231651 eV
energy without entropy = -383.19675855 energy(sigma->0) = -383.18046385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6711218E-01 (-0.4108155E-01)
number of electron 183.9999965 magnetization
augmentation part 6.1756251 magnetization
Broyden mixing:
rms(total) = 0.88462E-01 rms(broyden)= 0.88388E-01
rms(prec ) = 0.10523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2432
2.2925 1.1602 0.9678 0.8977 0.8977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -21068.15767300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55566146
PAW double counting = 19167.00341194 -19022.78793442
entropy T*S EENTRO = 0.01622899
eigenvalues EBANDS = -2229.53074242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10520433 eV
energy without entropy = -383.12143332 energy(sigma->0) = -383.11061399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3602507E-01 (-0.6478244E-02)
number of electron 183.9999965 magnetization
augmentation part 6.1704817 magnetization
Broyden mixing:
rms(total) = 0.65138E-01 rms(broyden)= 0.65090E-01
rms(prec ) = 0.81425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
2.2617 1.3352 0.9586 0.9586 1.0929 1.0929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -21081.63125978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83511474
PAW double counting = 19187.53048882 -19043.27977037
entropy T*S EENTRO = 0.02908677
eigenvalues EBANDS = -2216.34868256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06917926 eV
energy without entropy = -383.09826603 energy(sigma->0) = -383.07887485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.7167801E-02 (-0.2960701E-01)
number of electron 183.9999965 magnetization
augmentation part 6.1654327 magnetization
Broyden mixing:
rms(total) = 0.89575E-01 rms(broyden)= 0.89439E-01
rms(prec ) = 0.10270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2302
2.1334 2.1334 1.0892 1.0892 0.7636 0.7636 0.6391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -21097.71831641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11365241
PAW double counting = 19173.53472757 -19029.23870597
entropy T*S EENTRO = 0.02504189
eigenvalues EBANDS = -2200.57425406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06201146 eV
energy without entropy = -383.08705334 energy(sigma->0) = -383.07035875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3213065E-01 (-0.5751979E-02)
number of electron 183.9999965 magnetization
augmentation part 6.1667604 magnetization
Broyden mixing:
rms(total) = 0.43341E-01 rms(broyden)= 0.43304E-01
rms(prec ) = 0.54021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2228
2.2672 2.2672 1.1237 1.1237 0.7666 0.7666 0.8515 0.6156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -21111.16066228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30427254
PAW double counting = 19147.33851886 -19002.99777998
entropy T*S EENTRO = 0.03569134
eigenvalues EBANDS = -2187.34576441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02988080 eV
energy without entropy = -383.06557214 energy(sigma->0) = -383.04177792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7300887E-03 (-0.4642199E-02)
number of electron 183.9999965 magnetization
augmentation part 6.1664812 magnetization
Broyden mixing:
rms(total) = 0.45462E-01 rms(broyden)= 0.45326E-01
rms(prec ) = 0.53901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3242
2.6315 2.6315 1.1633 1.1633 1.0866 1.0866 0.8880 0.6337 0.6337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -21121.68047100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46670674
PAW double counting = 19147.15750900 -19002.80275678
entropy T*S EENTRO = 0.04021961
eigenvalues EBANDS = -2177.00766158
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03061089 eV
energy without entropy = -383.07083050 energy(sigma->0) = -383.04401743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6672094E-03 (-0.1590500E-02)
number of electron 183.9999965 magnetization
augmentation part 6.1627628 magnetization
Broyden mixing:
rms(total) = 0.14206E-01 rms(broyden)= 0.14161E-01
rms(prec ) = 0.21255E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3226
3.0380 2.5619 1.2460 1.2460 1.0566 1.0566 0.9413 0.8025 0.6386 0.6386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -21137.85836255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67833270
PAW double counting = 19128.78899931 -18984.41042375
entropy T*S EENTRO = 0.03785458
eigenvalues EBANDS = -2161.06218709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02994368 eV
energy without entropy = -383.06779826 energy(sigma->0) = -383.04256188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6107025E-02 (-0.5527918E-03)
number of electron 183.9999965 magnetization
augmentation part 6.1624308 magnetization
Broyden mixing:
rms(total) = 0.11403E-01 rms(broyden)= 0.11396E-01
rms(prec ) = 0.16614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3290
3.4369 2.5033 1.3161 1.3161 1.0077 1.0077 0.9890 0.9890 0.7893 0.6320
0.6320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -21144.95601822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75070446
PAW double counting = 19121.07349141 -18976.68819115
entropy T*S EENTRO = 0.03840932
eigenvalues EBANDS = -2154.05028964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03605071 eV
energy without entropy = -383.07446003 energy(sigma->0) = -383.04885381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8317386E-02 (-0.3473850E-03)
number of electron 183.9999965 magnetization
augmentation part 6.1617824 magnetization
Broyden mixing:
rms(total) = 0.19535E-01 rms(broyden)= 0.19500E-01
rms(prec ) = 0.22991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4334
4.1756 2.4897 2.0447 1.3068 1.0712 1.0712 1.0394 1.0394 0.8363 0.8363
0.6451 0.6451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -21151.34571065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79355915
PAW double counting = 19110.17111993 -18965.78034894
entropy T*S EENTRO = 0.03735696
eigenvalues EBANDS = -2147.71618765
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04436809 eV
energy without entropy = -383.08172505 energy(sigma->0) = -383.05682041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1283836E-01 (-0.8936675E-03)
number of electron 183.9999965 magnetization
augmentation part 6.1627468 magnetization
Broyden mixing:
rms(total) = 0.19365E-01 rms(broyden)= 0.19271E-01
rms(prec ) = 0.21706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3772
4.3556 2.4817 1.6925 1.6925 1.0034 1.0034 1.1013 1.1013 0.6420 0.6420
0.8467 0.8467 0.4942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -21159.13725431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83216608
PAW double counting = 19105.26251546 -18960.86984546
entropy T*S EENTRO = 0.04041072
eigenvalues EBANDS = -2139.98104207
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05720645 eV
energy without entropy = -383.09761717 energy(sigma->0) = -383.07067669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1238903E-02 (-0.1005967E-03)
number of electron 183.9999965 magnetization
augmentation part 6.1627415 magnetization
Broyden mixing:
rms(total) = 0.13061E-01 rms(broyden)= 0.13060E-01
rms(prec ) = 0.14838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
4.9504 2.4241 2.1194 1.4510 1.0074 1.0074 1.1958 1.1958 0.6503 0.6503
0.8519 0.8519 0.6449 0.6449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -21159.91615395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83793227
PAW double counting = 19105.21121154 -18960.81746498
entropy T*S EENTRO = 0.03961909
eigenvalues EBANDS = -2139.20943244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05844535 eV
energy without entropy = -383.09806444 energy(sigma->0) = -383.07165171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5364794E-02 (-0.1004340E-03)
number of electron 183.9999965 magnetization
augmentation part 6.1616440 magnetization
Broyden mixing:
rms(total) = 0.38944E-02 rms(broyden)= 0.38555E-02
rms(prec ) = 0.49704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
5.8882 2.6020 2.4308 1.3040 1.3040 1.0589 1.0589 1.1767 0.6495 0.6495
0.8975 0.8052 0.8052 0.7824 0.6112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -21162.17380182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84648200
PAW double counting = 19108.43461213 -18964.04065462
entropy T*S EENTRO = 0.03857454
eigenvalues EBANDS = -2136.96486548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06381014 eV
energy without entropy = -383.10238468 energy(sigma->0) = -383.07666832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4340865E-02 (-0.3346554E-04)
number of electron 183.9999965 magnetization
augmentation part 6.1616994 magnetization
Broyden mixing:
rms(total) = 0.33647E-02 rms(broyden)= 0.33480E-02
rms(prec ) = 0.40164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5028
6.1727 2.8626 2.4956 1.5743 1.5743 0.9958 0.9958 0.6497 0.6497 1.0249
1.0249 0.9330 0.9330 0.9007 0.6285 0.6285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -21163.45309430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.84355673
PAW double counting = 19108.78207617 -18964.38738851
entropy T*S EENTRO = 0.03817855
eigenvalues EBANDS = -2135.68732277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06815101 eV
energy without entropy = -383.10632956 energy(sigma->0) = -383.08087719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4544148E-02 (-0.2173743E-04)
number of electron 183.9999965 magnetization
augmentation part 6.1615585 magnetization
Broyden mixing:
rms(total) = 0.30040E-02 rms(broyden)= 0.30021E-02
rms(prec ) = 0.34530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5684
6.8982 3.3414 2.1570 2.1570 1.4954 1.0427 1.0427 1.2697 0.6491 0.6491
1.0368 1.0368 0.8974 0.8974 0.7727 0.6593 0.6593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -21164.11454523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83923510
PAW double counting = 19112.94942400 -18968.55536818
entropy T*S EENTRO = 0.03806150
eigenvalues EBANDS = -2135.02534547
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07269516 eV
energy without entropy = -383.11075666 energy(sigma->0) = -383.08538232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3174891E-02 (-0.1707441E-04)
number of electron 183.9999965 magnetization
augmentation part 6.1616129 magnetization
Broyden mixing:
rms(total) = 0.10084E-02 rms(broyden)= 0.10034E-02
rms(prec ) = 0.13026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6267
7.4923 3.7438 2.3595 2.3595 1.4476 1.4476 1.0380 1.0380 0.6493 0.6493
1.0378 1.0378 1.0090 0.9322 0.9322 0.8296 0.6385 0.6385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -21164.57498254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83253934
PAW double counting = 19113.53897858 -18969.14436302
entropy T*S EENTRO = 0.03820238
eigenvalues EBANDS = -2134.56208791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07587005 eV
energy without entropy = -383.11407243 energy(sigma->0) = -383.08860418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1366661E-02 (-0.7114873E-05)
number of electron 183.9999965 magnetization
augmentation part 6.1617019 magnetization
Broyden mixing:
rms(total) = 0.15727E-02 rms(broyden)= 0.15693E-02
rms(prec ) = 0.17887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6408
7.7302 3.9852 2.4346 2.4346 1.4997 1.4997 1.0490 1.0490 0.6492 0.6492
1.0375 1.0375 1.0937 1.0937 0.9742 0.8386 0.8386 0.6411 0.6411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -21164.75094482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83030117
PAW double counting = 19113.30371130 -18968.90896279
entropy T*S EENTRO = 0.03827823
eigenvalues EBANDS = -2134.38546291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07723671 eV
energy without entropy = -383.11551494 energy(sigma->0) = -383.08999612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6623456E-03 (-0.2150334E-05)
number of electron 183.9999965 magnetization
augmentation part 6.1616519 magnetization
Broyden mixing:
rms(total) = 0.59803E-03 rms(broyden)= 0.59579E-03
rms(prec ) = 0.71058E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6972
8.1627 4.3670 2.5513 2.5513 1.6098 1.6098 1.3716 1.3716 1.0476 1.0476
0.6492 0.6492 1.0253 1.0253 0.9919 0.9919 0.8149 0.8149 0.6456 0.6456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -21164.78387844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82865475
PAW double counting = 19112.80372812 -18968.40896898
entropy T*S EENTRO = 0.03816378
eigenvalues EBANDS = -2134.35144141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07789905 eV
energy without entropy = -383.11606284 energy(sigma->0) = -383.09062032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5038749E-03 (-0.2922577E-05)
number of electron 183.9999965 magnetization
augmentation part 6.1616273 magnetization
Broyden mixing:
rms(total) = 0.90837E-03 rms(broyden)= 0.90515E-03
rms(prec ) = 0.10184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7446
8.2656 5.3033 2.6679 2.6679 2.0876 1.4095 1.4095 1.0486 1.0486 1.2793
1.2793 0.6492 0.6492 1.0171 1.0171 0.8677 0.8677 0.9081 0.9081 0.6428
0.6428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -21164.83070325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82823798
PAW double counting = 19112.55898211 -18968.16427484
entropy T*S EENTRO = 0.03806401
eigenvalues EBANDS = -2134.30455206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07840293 eV
energy without entropy = -383.11646694 energy(sigma->0) = -383.09109093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1962395E-03 (-0.9387661E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1616372 magnetization
Broyden mixing:
rms(total) = 0.21216E-03 rms(broyden)= 0.20733E-03
rms(prec ) = 0.25668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7284
8.4408 5.3548 2.8029 2.5113 1.6544 1.6544 1.5502 1.5502 1.0463 1.0463
0.6492 0.6492 1.1477 1.1477 1.0077 1.0077 1.0309 0.8240 0.8240 0.8389
0.6426 0.6426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -21164.84719161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82825059
PAW double counting = 19112.61302499 -18968.21846821
entropy T*S EENTRO = 0.03813826
eigenvalues EBANDS = -2134.28819631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07859917 eV
energy without entropy = -383.11673743 energy(sigma->0) = -383.09131192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5168073E-04 (-0.2094100E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1616356 magnetization
Broyden mixing:
rms(total) = 0.25364E-03 rms(broyden)= 0.25315E-03
rms(prec ) = 0.29445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7474
8.4860 5.6323 2.9457 2.6730 1.9503 1.9503 1.4507 1.4507 1.0480 1.0480
0.6492 0.6492 1.1933 1.1933 1.0007 1.0007 1.0208 1.0208 0.8408 0.8408
0.8612 0.6427 0.6427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -21164.85846500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82822786
PAW double counting = 19112.74268096 -18968.34809233
entropy T*S EENTRO = 0.03815484
eigenvalues EBANDS = -2134.27700030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07865085 eV
energy without entropy = -383.11680569 energy(sigma->0) = -383.09136913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7558917E-04 (-0.2280328E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1616290 magnetization
Broyden mixing:
rms(total) = 0.69999E-04 rms(broyden)= 0.69211E-04
rms(prec ) = 0.96065E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7777
8.6785 5.9829 3.4016 2.4622 2.4106 1.5953 1.5953 1.5611 1.5611 1.0460
1.0460 0.6492 0.6492 1.2138 1.0231 1.0231 0.9858 0.9858 0.8527 0.8527
0.9378 0.8659 0.6426 0.6426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -21164.86621972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82818532
PAW double counting = 19112.61458779 -18968.22000967
entropy T*S EENTRO = 0.03814081
eigenvalues EBANDS = -2134.26925408
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07872644 eV
energy without entropy = -383.11686724 energy(sigma->0) = -383.09144004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2778866E-04 (-0.1364408E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1616247 magnetization
Broyden mixing:
rms(total) = 0.20925E-03 rms(broyden)= 0.20885E-03
rms(prec ) = 0.23203E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8013
8.6963 6.2841 3.8267 2.6185 2.5224 1.8123 1.8123 1.4788 1.4788 1.0480
1.0480 0.6492 0.6492 1.0916 1.0916 1.0205 1.0205 1.0887 1.0887 0.9317
0.8282 0.8282 0.8320 0.6427 0.6427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -21164.87137893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82813968
PAW double counting = 19112.60147050 -18968.20689333
entropy T*S EENTRO = 0.03812643
eigenvalues EBANDS = -2134.26406171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07875423 eV
energy without entropy = -383.11688066 energy(sigma->0) = -383.09146304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1919616E-04 (-0.8276737E-07)
number of electron 183.9999965 magnetization
augmentation part 6.1616292 magnetization
Broyden mixing:
rms(total) = 0.81577E-04 rms(broyden)= 0.81403E-04
rms(prec ) = 0.90316E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8193
8.7880 6.6724 4.3519 2.8008 2.4080 1.9614 1.4623 1.4623 1.3626 1.3626
1.0473 1.0473 0.6492 0.6492 1.3303 1.0536 1.0536 1.1523 1.0101 1.0101
0.8360 0.8360 0.8543 0.8543 0.6427 0.6427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -21164.87909769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82820357
PAW double counting = 19112.66086765 -18968.26629029
entropy T*S EENTRO = 0.03814187
eigenvalues EBANDS = -2134.25644166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07877342 eV
energy without entropy = -383.11691529 energy(sigma->0) = -383.09148738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6129347E-05 (-0.4152570E-07)
number of electron 183.9999965 magnetization
augmentation part 6.1616292 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14808.55413752
-Hartree energ DENC = -21164.88217353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82823439
PAW double counting = 19112.66001156 -18968.26543884
entropy T*S EENTRO = 0.03815295
eigenvalues EBANDS = -2134.25340921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07877955 eV
energy without entropy = -383.11693250 energy(sigma->0) = -383.09149720
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.5086 2 -57.3970 3 -57.9399 4 -57.6816 5 -57.3913
6 -58.0199 7 -92.9802 8 -93.4631 9 -92.9923 10 -92.7702
11 -92.7083 12 -93.2001 13 -93.5754 14 -93.1666 15 -92.6836
16 -92.9767 17 -79.3645 18 -79.6526 19 -80.4003 20 -80.2019
21 -79.6104 22 -79.9111 23 -80.5069 24 -80.3087 25 -71.9051
26 -72.1228 27 -72.1874 28 -71.9940 29 -72.5115 30 -72.1133
31 -41.6806 32 -41.5675 33 -43.4304 34 -41.2085 35 -41.1715
36 -41.2800 37 -41.7266 38 -41.7669 39 -41.6932 40 -44.7577
41 -44.7201 42 -39.6127 43 -39.8141 44 -39.7169 45 -39.8546
46 -39.6396 47 -39.7971 48 -42.8495 49 -42.8977 50 -42.9953
51 -43.0521 52 -41.8201 53 -41.7446 54 -43.6514 55 -41.4605
56 -41.2772 57 -41.4269 58 -41.8149 59 -41.8456 60 -41.7740
61 -44.8323 62 -44.7015 63 -39.7874 64 -39.9486 65 -39.6614
66 -39.5483 67 -39.9243 68 -39.8447 69 -43.3605 70 -43.3377
71 -42.7912 72 -42.8435
E-fermi : -5.0662 XC(G=0): -1.0267 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0876 2.00000
2 -24.9836 2.00000
3 -24.5328 2.00000
4 -24.4430 2.00000
5 -24.2458 2.00000
6 -24.0673 2.00000
7 -23.7460 2.00000
8 -23.5372 2.00000
9 -20.7617 2.00000
10 -20.6328 2.00000
11 -20.2896 2.00000
12 -20.2727 2.00000
13 -19.5962 2.00000
14 -19.4850 2.00000
15 -17.3140 2.00000
16 -17.2045 2.00000
17 -16.8476 2.00000
18 -16.6847 2.00000
19 -16.3985 2.00000
20 -16.2735 2.00000
21 -13.7673 2.00000
22 -13.5693 2.00000
23 -13.4604 2.00000
24 -13.1612 2.00000
25 -12.8607 2.00000
26 -12.8248 2.00000
27 -12.5712 2.00000
28 -12.4781 2.00000
29 -12.2905 2.00000
30 -12.1365 2.00000
31 -11.7842 2.00000
32 -11.7298 2.00000
33 -11.5890 2.00000
34 -11.3415 2.00000
35 -11.2916 2.00000
36 -11.2366 2.00000
37 -10.5882 2.00000
38 -10.4375 2.00000
39 -10.2878 2.00000
40 -10.1526 2.00000
41 -10.0204 2.00000
42 -9.9061 2.00000
43 -9.8553 2.00000
44 -9.7522 2.00000
45 -9.6752 2.00000
46 -9.6296 2.00000
47 -9.5347 2.00000
48 -9.4919 2.00000
49 -9.3997 2.00000
50 -9.3230 2.00000
51 -9.2973 2.00000
52 -9.2446 2.00000
53 -9.1036 2.00000
54 -9.0681 2.00000
55 -9.0594 2.00000
56 -8.9218 2.00000
57 -8.8398 2.00000
58 -8.7320 2.00000
59 -8.6973 2.00000
60 -8.6156 2.00000
61 -8.4825 2.00000
62 -8.3658 2.00000
63 -8.2237 2.00000
64 -8.1856 2.00000
65 -8.1515 2.00000
66 -8.0623 2.00000
67 -7.9720 2.00000
68 -7.8889 2.00000
69 -7.8830 2.00000
70 -7.7599 2.00000
71 -7.5838 2.00000
72 -7.5566 2.00000
73 -7.4919 2.00000
74 -7.3541 2.00000
75 -7.2347 2.00000
76 -7.1819 2.00000
77 -7.0188 2.00000
78 -7.0013 2.00000
79 -6.8842 2.00000
80 -6.8087 2.00000
81 -6.7936 2.00000
82 -6.6913 2.00000
83 -6.6283 2.00000
84 -6.5318 2.00000
85 -6.1502 2.00000
86 -6.0474 2.00000
87 -5.9236 2.00000
88 -5.7083 2.00005
89 -5.6200 2.00064
90 -5.3486 2.06264
91 -5.2560 2.03796
92 -5.2004 1.89871
93 -0.8466 -0.00000
94 -0.7337 -0.00000
95 -0.4221 -0.00000
96 -0.2862 -0.00000
97 -0.1850 -0.00000
98 -0.1288 -0.00000
99 -0.0509 -0.00000
100 -0.0123 -0.00000
101 0.1686 -0.00000
102 0.2331 -0.00000
103 0.2446 -0.00000
104 0.3382 0.00000
105 0.3846 0.00000
106 0.4114 0.00000
107 0.5120 0.00000
108 0.5225 0.00000
109 0.5475 0.00000
110 0.6102 0.00000
111 0.6268 0.00000
112 0.6839 0.00000
113 0.6975 0.00000
114 0.7080 0.00000
115 0.7622 0.00000
116 0.7944 0.00000
117 0.8154 0.00000
118 0.8268 0.00000
119 0.8582 0.00000
120 0.8799 0.00000
121 0.9039 0.00000
122 0.9225 0.00000
123 0.9801 0.00000
124 1.0339 0.00000
125 1.0606 0.00000
126 1.0910 0.00000
127 1.1000 0.00000
128 1.1214 0.00000
129 1.1569 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.176 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.531 17.992 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.312 0.001 -0.003 8.437 -0.003 0.005
0.003 0.004 0.001 -4.310 0.001 -0.003 8.433 -0.002
-0.001 -0.001 -0.003 0.001 -4.305 0.005 -0.002 8.425
-0.004 -0.005 8.437 -0.003 0.005 -18.644 0.005 -0.010
-0.010 -0.013 -0.003 8.433 -0.002 0.005 -18.636 0.003
0.003 0.004 0.005 -0.002 8.425 -0.010 0.003 -18.620
total augmentation occupancy for first ion, spin component: 1
7.331 -3.118 0.092 0.193 -0.020 0.014 0.030 -0.004
-3.118 1.354 -0.071 -0.153 0.027 -0.008 -0.017 0.003
0.092 -0.071 1.593 -0.002 -0.009 0.138 -0.003 0.005
0.193 -0.153 -0.002 1.592 0.003 -0.003 0.132 -0.002
-0.020 0.027 -0.009 0.003 1.621 0.005 -0.002 0.126
0.014 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001
0.030 -0.017 -0.003 0.132 -0.002 -0.000 0.011 -0.000
-0.004 0.003 0.005 -0.002 0.126 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4767.17693 4341.10386 5700.26094 603.66954 -482.24700 1216.67190
Hartree 6747.02454 6452.86090 7964.99104 539.96903 -416.14836 1189.83516
E(xc) -724.40631 -724.75520 -724.73064 0.17074 -0.36219 -0.22858
Local -13497.71634-12781.01475-15641.67395 -1142.83466 878.40858 -2412.55698
n-local -66.11922 -62.77655 -64.85828 -1.43873 1.68972 -0.68307
augment 10.85425 10.24268 10.02468 -0.18862 1.35617 -0.04406
Kinetic 2745.79878 2742.74222 2733.10915 0.52894 18.28430 8.25880
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6246194 -8.8341006 -10.1143137 -0.1237540 0.9812238 1.2531674
in kB -0.8232734 -1.5726440 -1.8005471 -0.0220307 0.1746772 0.2230885
external PRESSURE = -1.3988215 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.607E+02 0.186E+03 0.263E+02 -.603E+02 -.183E+03 -.259E+02 -.441E+00 -.300E+01 -.388E+00 0.130E-03 0.835E-04 0.333E-04
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-.360E+02 -.586E+02 0.831E+02 0.392E+02 0.648E+02 -.868E+02 -.322E+01 -.627E+01 0.385E+01 -.251E-04 0.250E-04 -.323E-04
0.304E+01 -.163E+02 -.859E+02 -.226E+01 0.166E+02 0.919E+02 -.639E+00 -.245E+00 -.554E+01 -.473E-04 0.215E-04 -.668E-05
0.384E+02 0.326E+02 -.135E+02 -.413E+02 -.376E+02 0.124E+02 0.248E+01 0.478E+01 0.105E+01 -.928E-04 0.413E-04 -.391E-04
0.495E+02 -.576E+02 -.657E+01 -.532E+02 0.620E+02 0.483E+01 0.340E+01 -.410E+01 0.165E+01 -.692E-04 -.143E-04 -.317E-04
0.123E+02 -.821E+02 0.143E+02 -.126E+02 0.870E+02 -.164E+02 0.233E+00 -.492E+01 0.212E+01 -.199E-04 -.525E-04 0.126E-04
0.490E+01 -.365E+02 -.731E+02 -.469E+01 0.371E+02 0.785E+02 -.163E+00 -.641E+00 -.533E+01 -.195E-04 -.297E-04 0.208E-04
0.625E+02 -.148E+02 0.456E+00 -.672E+02 0.124E+02 -.158E+01 0.480E+01 0.228E+01 0.109E+01 -.262E-04 -.409E-04 0.584E-06
-.298E+02 -.882E+02 0.893E+02 0.313E+02 0.945E+02 -.945E+02 -.152E+01 -.627E+01 0.522E+01 -.154E-04 -.305E-04 -.278E-04
-.369E+02 -.861E+02 -.755E+02 0.372E+02 0.914E+02 0.814E+02 -.313E+00 -.547E+01 -.604E+01 -.132E-04 -.488E-04 -.145E-05
-.460E+02 0.148E+02 0.526E+02 0.467E+02 -.150E+02 -.553E+02 -.597E+00 0.149E+00 0.294E+01 0.437E-04 0.107E-03 -.353E-04
-.721E+02 0.282E+02 -.187E+02 0.747E+02 -.293E+02 0.205E+02 -.250E+01 0.923E+00 -.171E+01 0.514E-04 0.412E-04 0.329E-04
0.358E+02 0.454E+02 0.664E+00 -.383E+02 -.467E+02 0.264E+00 0.258E+01 0.134E+01 -.891E+00 -.198E-03 0.438E-04 0.545E-04
0.549E+01 0.189E+01 0.532E+02 -.599E+01 -.340E+00 -.554E+02 0.554E+00 -.167E+01 0.242E+01 -.127E-03 0.174E-03 -.641E-04
0.343E+02 -.181E+01 -.292E+02 -.368E+02 0.395E+01 0.294E+02 0.242E+01 -.201E+01 -.244E+00 -.814E-04 0.626E-04 -.527E-05
0.167E+02 0.582E+02 -.249E+02 -.176E+02 -.608E+02 0.252E+02 0.108E+01 0.281E+01 -.322E+00 -.564E-04 0.124E-05 0.461E-04
-.276E+02 -.582E+02 -.565E+02 0.289E+02 0.661E+02 0.585E+02 -.117E+01 -.724E+01 -.179E+01 -.115E-04 0.253E-04 0.177E-04
-.778E+02 0.580E+02 -.454E+02 0.841E+02 -.626E+02 0.471E+02 -.594E+01 0.429E+01 -.155E+01 -.225E-06 0.229E-04 0.215E-04
-.700E+02 0.125E+02 0.655E+02 0.748E+02 -.111E+02 -.701E+02 -.500E+01 -.144E+01 0.474E+01 0.313E-03 0.116E-03 -.276E-03
-.345E+02 0.848E+02 -.308E+02 0.363E+02 -.902E+02 0.348E+02 -.184E+01 0.549E+01 -.408E+01 0.112E-03 -.305E-03 0.260E-03
-----------------------------------------------------------------------------------------------
0.350E+02 -.521E+02 -.311E+02 0.483E-12 0.568E-13 0.369E-12 -.350E+02 0.521E+02 0.311E+02 -.388E-03 0.388E-02 -.246E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.52199 10.52611 4.94223 -0.262161 0.053881 -0.039013
8.09352 7.91545 4.23583 -0.042794 -0.046921 -0.018405
4.18280 9.10231 3.46483 -0.011044 -0.001392 -0.008840
19.51789 12.85881 7.24474 -0.324517 -0.324986 0.062344
16.74676 11.63127 7.64414 0.148676 -0.389712 -0.328357
17.80116 15.50976 7.21897 -0.044826 0.071590 0.006163
8.11384 9.77495 4.31333 0.035461 0.016846 0.027566
5.12302 10.70057 3.73750 -0.053846 -0.012707 -0.023934
10.80666 10.75950 5.44958 -0.128091 -0.081879 -0.196561
13.35105 9.40212 5.23474 0.239373 0.464081 0.425105
11.28391 8.40505 7.33533 -0.046334 0.033494 -0.114348
18.31467 11.53533 6.64637 -0.302324 0.242309 0.031150
19.27183 14.56319 6.54451 -0.102801 -0.136908 0.108515
19.04721 8.43584 6.47949 -0.062464 -0.226243 -0.611235
17.06736 6.44760 5.43052 -0.486084 -0.344615 -0.928864
16.90992 7.35379 8.35077 -0.016480 -0.453360 -0.584133
8.50980 10.39508 2.83411 -0.016877 0.007931 -0.020198
9.24469 10.24688 5.41421 0.136174 0.070764 0.143996
5.85746 11.24319 2.33126 0.043881 -0.072761 0.120933
4.05005 11.90277 4.16579 0.220004 0.081758 -0.128718
17.89436 11.72414 5.05196 0.218519 0.072221 -0.068863
18.88430 10.01117 6.88368 0.066182 0.252905 0.143137
19.13715 14.30579 4.90149 0.017631 0.008160 -0.149217
20.64193 15.46827 6.75649 0.243684 0.430364 0.193584
11.79907 9.44004 6.01478 0.223737 0.035405 -0.189691
10.44227 9.19117 8.60869 -0.108519 -0.041052 -0.029951
13.72120 11.08739 5.02400 -0.138637 -0.333911 0.093162
17.63934 7.43392 6.71960 0.255530 0.623583 1.276380
17.97739 7.72070 9.64653 -0.444939 -0.250377 -0.289378
18.08565 5.18439 4.84013 0.258856 -0.059135 -0.068485
6.18475 9.96040 5.82654 -0.030631 -0.005290 0.012477
6.77601 11.54141 5.29681 0.010902 -0.031925 -0.014416
7.76613 10.84582 2.38435 -0.027124 0.013108 -0.032515
7.93501 7.45497 5.22059 -0.010385 -0.002357 0.045720
9.04382 7.53423 3.83495 0.032623 0.019533 -0.007508
7.29410 7.57623 3.56273 -0.051462 -0.078522 -0.044685
3.38591 9.23025 2.71481 0.013693 -0.024265 0.020380
3.71618 8.75891 4.40332 0.000363 -0.000460 -0.042475
4.84861 8.29695 3.11559 -0.023258 0.045622 0.008490
5.29905 11.68797 1.67833 -0.084897 0.067269 -0.093994
3.21075 11.63446 4.55577 -0.255346 -0.066952 0.112599
11.27607 11.17294 4.09299 -0.199950 -0.060529 0.096101
10.88089 11.92630 6.38308 -0.028179 -0.027481 0.011226
14.32014 8.68572 6.10705 0.049413 -0.222587 0.127467
13.43206 8.79694 3.89459 -0.139475 -0.225502 -0.330355
10.34730 7.38910 6.78778 -0.070974 -0.095004 0.016901
12.49685 7.76207 7.90574 0.084579 -0.006717 -0.014438
9.48839 9.50871 8.45411 0.000366 0.013729 0.030327
10.92354 9.79030 9.27084 0.047336 0.067055 0.052197
14.62613 11.39339 4.72090 0.736310 0.133008 -0.477251
13.42290 11.69704 5.76984 -0.116164 0.293500 0.454368
19.34949 12.87421 8.33519 0.067278 0.131137 0.055902
20.56707 12.57276 7.10695 0.169311 -0.043015 -0.172887
18.30137 12.49487 4.60196 -0.042592 -0.064031 0.117917
16.88463 11.68281 8.71875 0.140366 0.076767 0.468306
16.25299 10.67902 7.43060 -0.404260 -0.155175 0.011958
16.09205 12.43588 7.32451 -0.260587 0.341902 -0.090812
17.76694 16.51864 6.77869 0.027278 0.023649 -0.027484
17.85166 15.63653 8.31109 0.050282 -0.031302 0.037394
16.83505 15.03585 6.99562 0.023648 -0.113728 -0.038763
19.31461 15.05540 4.31140 -0.009274 0.002870 0.001139
20.65059 16.11410 7.48563 0.012914 -0.137516 -0.202933
19.34811 8.33466 5.00652 0.039699 -0.026045 0.185148
20.20527 7.99007 7.28047 0.153561 -0.194405 0.131482
15.80138 5.79640 5.90694 0.136454 0.105098 0.037008
16.80302 7.29993 4.21354 0.058550 -0.126913 0.243941
15.79132 8.31967 8.46806 -0.066221 0.127224 0.013288
16.39251 5.94942 8.50711 0.116711 0.198732 0.014372
18.14277 8.68271 9.87539 0.144285 0.608544 0.222058
18.78196 7.15137 9.84396 0.423642 -0.279722 0.114877
18.82299 5.39856 4.16344 -0.192852 -0.037798 0.185718
18.36171 4.40259 5.43501 -0.040901 0.099164 -0.072089
-----------------------------------------------------------------------------------
total drift: 0.024770 -0.040103 -0.002200
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0787795533 eV
energy without entropy= -383.1169325048 energy(sigma->0) = -383.09149720
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.500 0.013 2.185
2 0.672 1.509 0.017 2.198
3 0.671 1.502 0.017 2.190
4 0.672 1.495 0.013 2.181
5 0.675 1.525 0.018 2.218
6 0.672 1.504 0.017 2.193
7 0.670 0.971 0.340 1.982
8 0.673 0.960 0.318 1.952
9 0.679 0.967 0.272 1.917
10 0.683 0.991 0.239 1.912
11 0.679 0.986 0.239 1.904
12 0.666 0.962 0.336 1.963
13 0.673 0.966 0.326 1.964
14 0.673 0.966 0.278 1.917
15 0.678 0.985 0.246 1.908
16 0.679 0.972 0.228 1.880
17 1.244 2.951 0.010 4.205
18 1.238 2.974 0.005 4.217
19 1.242 2.954 0.010 4.206
20 1.245 2.947 0.011 4.203
21 1.243 2.946 0.010 4.200
22 1.234 2.983 0.004 4.222
23 1.242 2.954 0.010 4.206
24 1.245 2.946 0.010 4.202
25 0.972 2.203 0.006 3.181
26 0.961 2.243 0.014 3.218
27 0.970 2.240 0.015 3.226
28 0.975 2.194 0.006 3.175
29 0.964 2.252 0.014 3.230
30 0.963 2.230 0.014 3.207
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.165
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.157 0.006 0.000 0.163
42 0.150 0.001 0.000 0.151
43 0.152 0.001 0.000 0.153
44 0.153 0.001 0.000 0.153
45 0.154 0.001 0.000 0.154
46 0.153 0.001 0.000 0.154
47 0.152 0.001 0.000 0.153
48 0.161 0.004 0.000 0.165
49 0.162 0.004 0.000 0.166
50 0.165 0.004 0.000 0.169
51 0.164 0.004 0.000 0.169
52 0.160 0.002 0.000 0.162
53 0.160 0.002 0.000 0.162
54 0.148 0.006 0.000 0.155
55 0.165 0.002 0.000 0.167
56 0.163 0.002 0.000 0.165
57 0.165 0.002 0.000 0.167
58 0.161 0.002 0.000 0.164
59 0.162 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.153 0.006 0.000 0.159
63 0.151 0.001 0.000 0.151
64 0.154 0.001 0.000 0.155
65 0.151 0.001 0.000 0.151
66 0.150 0.001 0.000 0.150
67 0.153 0.001 0.000 0.153
68 0.150 0.001 0.000 0.151
69 0.165 0.004 0.000 0.169
70 0.164 0.004 0.000 0.168
71 0.159 0.004 0.000 0.163
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.14 55.89 3.06 92.10
total amount of memory used by VASP MPI-rank0 563028. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 687.491
User time (sec): 607.243
System time (sec): 80.248
Elapsed time (sec): 690.346
Maximum memory used (kb): 1304916.
Average memory used (kb): N/A
Minor page faults: 361350
Major page faults: 0
Voluntary context switches: 13542