./iterations/neb0_image02_iter17_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 01:47:55
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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.399 0.261- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.272 0.525 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.65
19 0.183 0.563 0.135- 40 0.97 8 1.68
20 0.123 0.598 0.256- 41 0.97 8 1.67
21 0.613 0.582 0.345- 54 0.98 12 1.65
22 0.635 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.765 0.474- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.462 0.554- 49 1.02 48 1.02 11 1.73
27 0.462 0.556 0.351- 50 1.02 51 1.02 10 1.73
28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.76
29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.72
30 0.616 0.257 0.344- 72 1.02 71 1.02 15 1.73
31 0.193 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.376 0.327- 2 1.10
35 0.289 0.380 0.234- 2 1.10
36 0.230 0.381 0.216- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.187- 3 1.10
40 0.164 0.586 0.091- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.254- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.50
45 0.442 0.459 0.248- 10 1.49
46 0.333 0.375 0.428- 11 1.49
47 0.404 0.390 0.508- 11 1.49
48 0.304 0.478 0.543- 26 1.02
49 0.352 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.411- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.618 0.490- 4 1.10
54 0.626 0.624 0.323- 21 0.98
55 0.559 0.570 0.576- 5 1.10
56 0.537 0.542 0.472- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.656 0.750 0.310- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.287 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.415 0.582- 16 1.49
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.433 0.678- 29 1.02
70 0.638 0.355 0.676- 29 1.02
71 0.641 0.268 0.299- 30 1.02
72 0.626 0.219 0.385- 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)
0.205069070 0.528752000 0.309818890
0.257053430 0.398590460 0.261033400
0.126842180 0.457467440 0.211103310
0.655100310 0.637089220 0.502798930
0.558545780 0.579417270 0.504162460
0.605164160 0.774243760 0.502745500
0.259003880 0.491765710 0.268099120
0.158361890 0.537200740 0.228858670
0.350510830 0.540948730 0.344114180
0.439640960 0.476395780 0.344781030
0.364894630 0.423847200 0.468524300
0.615615260 0.573250520 0.454974480
0.652726060 0.723745350 0.457993430
0.645948680 0.420682470 0.451353570
0.581095640 0.319257130 0.380909840
0.575919690 0.365129480 0.575799100
0.271603680 0.524791320 0.170262820
0.299054630 0.511975940 0.338953210
0.182857690 0.562953030 0.134541980
0.123052800 0.598369870 0.255834040
0.613256500 0.581582160 0.345330090
0.635367360 0.498548290 0.479212780
0.648422220 0.713001800 0.347497630
0.700331410 0.765169510 0.473571850
0.385252440 0.478053370 0.385728180
0.335709850 0.461570050 0.553935760
0.461622200 0.556086040 0.350944020
0.600632650 0.368442130 0.469374920
0.611129420 0.383914060 0.662664470
0.616030090 0.256509670 0.343527450
0.193487570 0.500101610 0.368281940
0.212958300 0.579571490 0.333968900
0.246116390 0.544949550 0.139438800
0.251900340 0.375530380 0.326814140
0.288763100 0.379503770 0.234292840
0.230286460 0.381467360 0.216340350
0.100337090 0.463704470 0.161027910
0.111303750 0.439746970 0.273298080
0.149266530 0.417677480 0.187484850
0.164382480 0.586130600 0.091385030
0.094672590 0.585971100 0.281878790
0.366879390 0.560924700 0.254269060
0.349358400 0.599770740 0.405135070
0.463661670 0.424043450 0.397383360
0.441772250 0.459096340 0.248052370
0.333413770 0.374698140 0.428256840
0.404342670 0.389547250 0.507798020
0.304098810 0.478089760 0.542953690
0.351685750 0.492030800 0.597885760
0.484515830 0.571104810 0.305084870
0.467433300 0.578363380 0.410804460
0.650990230 0.638647060 0.575883320
0.689185180 0.618391490 0.490360590
0.625627570 0.623900170 0.323447690
0.558642520 0.569507880 0.576305240
0.536543910 0.542423080 0.472315430
0.544082710 0.629348860 0.493180740
0.604402060 0.824653740 0.473289740
0.607204390 0.779763390 0.575692900
0.573100100 0.750083240 0.487526760
0.656477030 0.750380990 0.309539290
0.700702300 0.800179460 0.518252270
0.657455020 0.415594930 0.354559510
0.685113520 0.400293390 0.506145140
0.539295800 0.287338380 0.413771210
0.572879460 0.362121830 0.301375900
0.538702160 0.414506780 0.582238640
0.558750100 0.295655310 0.587683380
0.617690430 0.432516760 0.677818420
0.638167220 0.354824830 0.676048700
0.640647270 0.267631490 0.299312800
0.625567050 0.218765240 0.384775910
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)
0.20506907 0.52875200 0.30981889
0.25705343 0.39859046 0.26103340
0.12684218 0.45746744 0.21110331
0.65510031 0.63708922 0.50279893
0.55854578 0.57941727 0.50416246
0.60516416 0.77424376 0.50274550
0.25900388 0.49176571 0.26809912
0.15836189 0.53720074 0.22885867
0.35051083 0.54094873 0.34411418
0.43964096 0.47639578 0.34478103
0.36489463 0.42384720 0.46852430
0.61561526 0.57325052 0.45497448
0.65272606 0.72374535 0.45799343
0.64594868 0.42068247 0.45135357
0.58109564 0.31925713 0.38090984
0.57591969 0.36512948 0.57579910
0.27160368 0.52479132 0.17026282
0.29905463 0.51197594 0.33895321
0.18285769 0.56295303 0.13454198
0.12305280 0.59836987 0.25583404
0.61325650 0.58158216 0.34533009
0.63536736 0.49854829 0.47921278
0.64842222 0.71300180 0.34749763
0.70033141 0.76516951 0.47357185
0.38525244 0.47805337 0.38572818
0.33570985 0.46157005 0.55393576
0.46162220 0.55608604 0.35094402
0.60063265 0.36844213 0.46937492
0.61112942 0.38391406 0.66266447
0.61603009 0.25650967 0.34352745
0.19348757 0.50010161 0.36828194
0.21295830 0.57957149 0.33396890
0.24611639 0.54494955 0.13943880
0.25190034 0.37553038 0.32681414
0.28876310 0.37950377 0.23429284
0.23028646 0.38146736 0.21634035
0.10033709 0.46370447 0.16102791
0.11130375 0.43974697 0.27329808
0.14926653 0.41767748 0.18748485
0.16438248 0.58613060 0.09138503
0.09467259 0.58597110 0.28187879
0.36687939 0.56092470 0.25426906
0.34935840 0.59977074 0.40513507
0.46366167 0.42404345 0.39738336
0.44177225 0.45909634 0.24805237
0.33341377 0.37469814 0.42825684
0.40434267 0.38954725 0.50779802
0.30409881 0.47808976 0.54295369
0.35168575 0.49203080 0.59788576
0.48451583 0.57110481 0.30508487
0.46743330 0.57836338 0.41080446
0.65099023 0.63864706 0.57588332
0.68918518 0.61839149 0.49036059
0.62562757 0.62390017 0.32344769
0.55864252 0.56950788 0.57630524
0.53654391 0.54242308 0.47231543
0.54408271 0.62934886 0.49318074
0.60440206 0.82465374 0.47328974
0.60720439 0.77976339 0.57569290
0.57310010 0.75008324 0.48752676
0.65647703 0.75038099 0.30953929
0.70070230 0.80017946 0.51825227
0.65745502 0.41559493 0.35455951
0.68511352 0.40029339 0.50614514
0.53929580 0.28733838 0.41377121
0.57287946 0.36212183 0.30137590
0.53870216 0.41450678 0.58223864
0.55875010 0.29565531 0.58768338
0.61769043 0.43251676 0.67781842
0.63816722 0.35482483 0.67604870
0.64064727 0.26763149 0.29931280
0.62556705 0.21876524 0.38477591
position of ions in cartesian coordinates (Angst):
6.15207210 10.57504000 4.64728335
7.71160290 7.97180920 3.91550100
3.80526540 9.14934880 3.16654965
19.65300930 12.74178440 7.54198395
16.75637340 11.58834540 7.56243690
18.15492480 15.48487520 7.54118250
7.77011640 9.83531420 4.02148680
4.75085670 10.74401480 3.43288005
10.51532490 10.81897460 5.16171270
13.18922880 9.52791560 5.17171545
10.94683890 8.47694400 7.02786450
18.46845780 11.46501040 6.82461720
19.58178180 14.47490700 6.86990145
19.37846040 8.41364940 6.77030355
17.43286920 6.38514260 5.71364760
17.27759070 7.30258960 8.63698650
8.14811040 10.49582640 2.55394230
8.97163890 10.23951880 5.08429815
5.48573070 11.25906060 2.01812970
3.69158400 11.96739740 3.83751060
18.39769500 11.63164320 5.17995135
19.06102080 9.97096580 7.18819170
19.45266660 14.26003600 5.21246445
21.00994230 15.30339020 7.10357775
11.55757320 9.56106740 5.78592270
10.07129550 9.23140100 8.30903640
13.84866600 11.12172080 5.26416030
18.01897950 7.36884260 7.04062380
18.33388260 7.67828120 9.93996705
18.48090270 5.13019340 5.15291175
5.80462710 10.00203220 5.52422910
6.38874900 11.59142980 5.00953350
7.38349170 10.89899100 2.09158200
7.55701020 7.51060760 4.90221210
8.66289300 7.59007540 3.51439260
6.90859380 7.62934720 3.24510525
3.01011270 9.27408940 2.41541865
3.33911250 8.79493940 4.09947120
4.47799590 8.35354960 2.81227275
4.93147440 11.72261200 1.37077545
2.84017770 11.71942200 4.22818185
11.00638170 11.21849400 3.81403590
10.48075200 11.99541480 6.07702605
13.90985010 8.48086900 5.96075040
13.25316750 9.18192680 3.72078555
10.00241310 7.49396280 6.42385260
12.13028010 7.79094500 7.61697030
9.12296430 9.56179520 8.14430535
10.55057250 9.84061600 8.96828640
14.53547490 11.42209620 4.57627305
14.02299900 11.56726760 6.16206690
19.52970690 12.77294120 8.63824980
20.67555540 12.36782980 7.35540885
18.76882710 12.47800340 4.85171535
16.75927560 11.39015760 8.64457860
16.09631730 10.84846160 7.08473145
16.32248130 12.58697720 7.39771110
18.13206180 16.49307480 7.09934610
18.21613170 15.59526780 8.63539350
17.19300300 15.00166480 7.31290140
19.69431090 15.00761980 4.64308935
21.02106900 16.00358920 7.77378405
19.72365060 8.31189860 5.31839265
20.55340560 8.00586780 7.59217710
16.17887400 5.74676760 6.20656815
17.18638380 7.24243660 4.52063850
16.16106480 8.29013560 8.73357960
16.76250300 5.91310620 8.81525070
18.53071290 8.65033520 10.16727630
19.14501660 7.09649660 10.14073050
19.21941810 5.35262980 4.48969200
18.76701150 4.37530480 5.77163865
--------------------------------------------------------------------------------------------------------
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 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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 2392
Maximum index for augmentation-charges 1426 (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) : 0.1448132E+04 (-0.4419398E+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 = 13993.89915288
-Hartree energ DENC = -19512.18913900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78702622
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00824147
eigenvalues EBANDS = -1103.22307001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.13216375 eV
energy without entropy = 1448.12392228 energy(sigma->0) = 1448.12941659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223647E+04 (-0.1147012E+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 = 13993.89915288
-Hartree energ DENC = -19512.18913900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78702622
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05651298
eigenvalues EBANDS = -2326.91820473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.48530054 eV
energy without entropy = 224.42878756 energy(sigma->0) = 224.46646288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5873478E+03 (-0.5842099E+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 = 13993.89915288
-Hartree energ DENC = -19512.18913900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78702622
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03499385
eigenvalues EBANDS = -2914.24448029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.86249416 eV
energy without entropy = -362.89748800 energy(sigma->0) = -362.87415877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7060677E+02 (-0.7036958E+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 = 13993.89915288
-Hartree energ DENC = -19512.18913900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78702622
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03924128
eigenvalues EBANDS = -2984.85549413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46926057 eV
energy without entropy = -433.50850185 energy(sigma->0) = -433.48234100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1583895E+01 (-0.1581297E+01)
number of electron 184.0000039 magnetization
augmentation part 8.2862215 magnetization
Broyden mixing:
rms(total) = 0.42616E+01 rms(broyden)= 0.42592E+01
rms(prec ) = 0.44217E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -19512.18913900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78702622
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03945508
eigenvalues EBANDS = -2986.43960277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.05315541 eV
energy without entropy = -435.09261048 energy(sigma->0) = -435.06630710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596481E+02 (-0.1480254E+02)
number of electron 184.0000034 magnetization
augmentation part 6.3921214 magnetization
Broyden mixing:
rms(total) = 0.20795E+01 rms(broyden)= 0.20788E+01
rms(prec ) = 0.21180E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -19940.95386554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.09700546
PAW double counting = 10124.27860188 -9978.78835848
entropy T*S EENTRO = 0.04913252
eigenvalues EBANDS = -2531.91171716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08834285 eV
energy without entropy = -389.13747537 energy(sigma->0) = -389.10472036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3469117E+01 (-0.1341774E+01)
number of electron 184.0000034 magnetization
augmentation part 6.1008325 magnetization
Broyden mixing:
rms(total) = 0.10400E+01 rms(broyden)= 0.10398E+01
rms(prec ) = 0.10652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
1.2893 1.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -20083.79495772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.30960941
PAW double counting = 15018.99557414 -14874.22733485
entropy T*S EENTRO = 0.02917950
eigenvalues EBANDS = -2393.07215487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61922590 eV
energy without entropy = -385.64840541 energy(sigma->0) = -385.62895241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477744E+01 (-0.2037915E+00)
number of electron 184.0000035 magnetization
augmentation part 6.1965648 magnetization
Broyden mixing:
rms(total) = 0.43014E+00 rms(broyden)= 0.43006E+00
rms(prec ) = 0.44954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
2.2741 1.0752 1.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -20157.23991847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.31150107
PAW double counting = 17247.92047132 -17103.36358782
entropy T*S EENTRO = 0.04446990
eigenvalues EBANDS = -2321.95527605
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14148156 eV
energy without entropy = -384.18595146 energy(sigma->0) = -384.15630486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5437576E+00 (-0.1449658E+00)
number of electron 184.0000034 magnetization
augmentation part 6.1677005 magnetization
Broyden mixing:
rms(total) = 0.12987E+00 rms(broyden)= 0.12972E+00
rms(prec ) = 0.14885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3183
2.2884 1.1101 0.9374 0.9374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -20239.98178353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.50432279
PAW double counting = 18929.80938209 -18785.56062477
entropy T*S EENTRO = 0.02762048
eigenvalues EBANDS = -2242.53749954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59772401 eV
energy without entropy = -383.62534449 energy(sigma->0) = -383.60693083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5439999E-01 (-0.3830780E-01)
number of electron 184.0000033 magnetization
augmentation part 6.1601918 magnetization
Broyden mixing:
rms(total) = 0.99591E-01 rms(broyden)= 0.99432E-01
rms(prec ) = 0.11626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2059
2.3100 1.1135 1.0126 0.7966 0.7966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -20256.83168078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.93333113
PAW double counting = 18986.26726412 -18841.98615077
entropy T*S EENTRO = 0.02919776
eigenvalues EBANDS = -2226.09614394
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54332401 eV
energy without entropy = -383.57252177 energy(sigma->0) = -383.55305660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3709795E-01 (-0.1223189E-01)
number of electron 184.0000034 magnetization
augmentation part 6.1560251 magnetization
Broyden mixing:
rms(total) = 0.83179E-01 rms(broyden)= 0.83054E-01
rms(prec ) = 0.99979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2005
2.2474 1.3537 1.1208 1.1208 0.9074 0.4527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -20266.25663806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14566299
PAW double counting = 19012.84226812 -18868.53606055
entropy T*S EENTRO = 0.04412319
eigenvalues EBANDS = -2216.88644023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50622607 eV
energy without entropy = -383.55034926 energy(sigma->0) = -383.52093380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1248911E-01 (-0.1541686E-01)
number of electron 184.0000034 magnetization
augmentation part 6.1584993 magnetization
Broyden mixing:
rms(total) = 0.97184E-01 rms(broyden)= 0.96930E-01
rms(prec ) = 0.11024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1378
2.0264 1.9491 1.0637 1.0637 0.7506 0.7506 0.3607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -20282.02947076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39179846
PAW double counting = 18997.83596690 -18853.47009143
entropy T*S EENTRO = 0.04478679
eigenvalues EBANDS = -2201.40758538
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49373695 eV
energy without entropy = -383.53852374 energy(sigma->0) = -383.50866588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1847906E-01 (-0.1731336E-01)
number of electron 184.0000033 magnetization
augmentation part 6.1546034 magnetization
Broyden mixing:
rms(total) = 0.70489E-01 rms(broyden)= 0.70180E-01
rms(prec ) = 0.83459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1096
2.1272 2.1272 1.0680 1.0680 0.8483 0.8483 0.3950 0.3950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -20290.59327700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54598528
PAW double counting = 18987.01107921 -18842.62506453
entropy T*S EENTRO = 0.04747513
eigenvalues EBANDS = -2193.00231445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47525789 eV
energy without entropy = -383.52273302 energy(sigma->0) = -383.49108293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1276669E-01 (-0.6681652E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1529418 magnetization
Broyden mixing:
rms(total) = 0.39261E-01 rms(broyden)= 0.39083E-01
rms(prec ) = 0.49771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1989
2.5491 2.5491 1.0844 1.0844 0.9616 0.9616 0.8267 0.3864 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -20301.25959334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72167990
PAW double counting = 18979.05433069 -18834.64493588
entropy T*S EENTRO = 0.04662661
eigenvalues EBANDS = -2182.52145766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46249120 eV
energy without entropy = -383.50911781 energy(sigma->0) = -383.47803341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2525495E-02 (-0.3642093E-02)
number of electron 184.0000033 magnetization
augmentation part 6.1503872 magnetization
Broyden mixing:
rms(total) = 0.42668E-01 rms(broyden)= 0.42506E-01
rms(prec ) = 0.49898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1761
2.6697 2.6697 1.1295 1.1295 1.0312 0.8984 0.8984 0.4834 0.4255 0.4255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -20318.40955023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97384766
PAW double counting = 18958.74921816 -18814.30606787
entropy T*S EENTRO = 0.05007435
eigenvalues EBANDS = -2165.65834625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45996571 eV
energy without entropy = -383.51004006 energy(sigma->0) = -383.47665716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1730817E-02 (-0.2292280E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1499886 magnetization
Broyden mixing:
rms(total) = 0.23856E-01 rms(broyden)= 0.23748E-01
rms(prec ) = 0.30149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1706
2.9109 2.6882 1.1373 1.1373 0.9352 0.9352 0.9193 0.9193 0.4363 0.4363
0.4213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -20324.45234721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04294305
PAW double counting = 18949.40758819 -18804.95846163
entropy T*S EENTRO = 0.05113883
eigenvalues EBANDS = -2159.69341622
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46169652 eV
energy without entropy = -383.51283535 energy(sigma->0) = -383.47874280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5482068E-02 (-0.4698653E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1491386 magnetization
Broyden mixing:
rms(total) = 0.15143E-01 rms(broyden)= 0.15107E-01
rms(prec ) = 0.19928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1728
3.3289 2.5432 1.1857 1.1857 0.9771 0.9771 1.0297 0.8055 0.8055 0.4200
0.4200 0.3954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -20330.57585261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09503927
PAW double counting = 18936.26296988 -18791.80797086
entropy T*S EENTRO = 0.04987418
eigenvalues EBANDS = -2153.63209693
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46717859 eV
energy without entropy = -383.51705277 energy(sigma->0) = -383.48380332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5249596E-02 (-0.1745960E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1488818 magnetization
Broyden mixing:
rms(total) = 0.11005E-01 rms(broyden)= 0.11002E-01
rms(prec ) = 0.15008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2248
3.6921 2.5224 1.4516 1.4516 1.0239 1.0239 0.8637 0.8637 0.8933 0.8933
0.4234 0.4234 0.3967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -20335.35641048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13748062
PAW double counting = 18930.45239949 -18785.99355105
entropy T*S EENTRO = 0.04985653
eigenvalues EBANDS = -2148.90306178
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47242819 eV
energy without entropy = -383.52228472 energy(sigma->0) = -383.48904703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1004645E-01 (-0.1919310E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1487631 magnetization
Broyden mixing:
rms(total) = 0.11058E-01 rms(broyden)= 0.11033E-01
rms(prec ) = 0.13541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2695
4.2678 2.4666 1.9942 1.2973 0.9393 0.9393 1.0198 1.0198 0.9847 0.7956
0.7956 0.4255 0.4255 0.4015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -20341.30062993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17140282
PAW double counting = 18925.61065700 -18781.15001552
entropy T*S EENTRO = 0.05008972
eigenvalues EBANDS = -2143.00483720
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48247464 eV
energy without entropy = -383.53256436 energy(sigma->0) = -383.49917121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7179969E-02 (-0.1163183E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1485986 magnetization
Broyden mixing:
rms(total) = 0.61217E-02 rms(broyden)= 0.60998E-02
rms(prec ) = 0.78384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3156
4.8494 2.4850 2.0113 1.3033 1.3033 0.9348 0.9348 1.1049 1.1049 1.0432
0.7034 0.7034 0.4255 0.4255 0.4014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -20345.15957374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18993397
PAW double counting = 18923.57784379 -18779.11659106
entropy T*S EENTRO = 0.04961455
eigenvalues EBANDS = -2139.17174059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48965461 eV
energy without entropy = -383.53926916 energy(sigma->0) = -383.50619279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6824937E-02 (-0.8603148E-04)
number of electron 184.0000033 magnetization
augmentation part 6.1483969 magnetization
Broyden mixing:
rms(total) = 0.45391E-02 rms(broyden)= 0.45222E-02
rms(prec ) = 0.56170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4081
5.9039 2.6795 2.4987 1.4503 1.4503 0.9473 0.9473 1.0748 1.0748 1.0687
0.7963 0.6928 0.6928 0.4254 0.4254 0.4018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -20347.62657108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19502840
PAW double counting = 18923.93786912 -18779.47547264
entropy T*S EENTRO = 0.05020874
eigenvalues EBANDS = -2136.71840055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49647955 eV
energy without entropy = -383.54668828 energy(sigma->0) = -383.51321579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5498070E-02 (-0.4731779E-04)
number of electron 184.0000033 magnetization
augmentation part 6.1481160 magnetization
Broyden mixing:
rms(total) = 0.49529E-02 rms(broyden)= 0.49464E-02
rms(prec ) = 0.55879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4334
6.4804 2.9936 2.4235 1.6947 1.2790 1.2790 0.9885 0.9885 1.0160 1.0160
0.8075 0.8075 0.6707 0.6707 0.4255 0.4255 0.4018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -20349.57757030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19783819
PAW double counting = 18926.02723705 -18781.56482597
entropy T*S EENTRO = 0.04987918
eigenvalues EBANDS = -2134.77539425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50197762 eV
energy without entropy = -383.55185680 energy(sigma->0) = -383.51860401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3303383E-02 (-0.2470550E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1483630 magnetization
Broyden mixing:
rms(total) = 0.30660E-02 rms(broyden)= 0.30409E-02
rms(prec ) = 0.35368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4619
6.9847 3.1339 2.2806 1.9241 1.3507 1.3507 1.1612 1.1612 0.9469 0.9469
0.8943 0.8943 0.7156 0.7156 0.4254 0.4254 0.4020 0.6014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -20350.10420878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19202293
PAW double counting = 18928.28479705 -18783.82140606
entropy T*S EENTRO = 0.05010889
eigenvalues EBANDS = -2134.24745349
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50528100 eV
energy without entropy = -383.55538989 energy(sigma->0) = -383.52198396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2046463E-02 (-0.1341792E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1483803 magnetization
Broyden mixing:
rms(total) = 0.24993E-02 rms(broyden)= 0.24976E-02
rms(prec ) = 0.28280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4844
7.2423 3.3537 2.3165 1.9137 1.9137 1.3134 1.1240 1.1240 0.9835 0.9835
0.9151 0.9151 0.8245 0.7123 0.7123 0.4254 0.4254 0.4019 0.6023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -20350.41609845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18881962
PAW double counting = 18928.58746827 -18784.12378024
entropy T*S EENTRO = 0.04999868
eigenvalues EBANDS = -2133.93459382
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50732746 eV
energy without entropy = -383.55732614 energy(sigma->0) = -383.52399369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1605253E-02 (-0.8323165E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1482147 magnetization
Broyden mixing:
rms(total) = 0.20784E-02 rms(broyden)= 0.20646E-02
rms(prec ) = 0.23412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5157
7.5904 3.9162 2.1683 2.1683 1.6680 1.6680 0.9662 0.9662 1.0137 1.0137
1.0543 1.0543 0.8726 0.7770 0.7770 0.6938 0.6938 0.4255 0.4255 0.4019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -20350.55836674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18668586
PAW double counting = 18929.50424053 -18785.04084681
entropy T*S EENTRO = 0.04987404
eigenvalues EBANDS = -2133.79137806
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50893271 eV
energy without entropy = -383.55880676 energy(sigma->0) = -383.52555739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8932251E-03 (-0.4388298E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1481988 magnetization
Broyden mixing:
rms(total) = 0.10222E-02 rms(broyden)= 0.10197E-02
rms(prec ) = 0.11634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5500
7.9331 4.2425 2.4905 2.4905 1.5261 1.5261 1.1695 1.1695 0.9948 0.9948
0.9073 0.9073 1.0722 1.0034 0.7110 0.7110 0.7235 0.7235 0.4255 0.4255
0.4019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -20350.62923928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18424644
PAW double counting = 18930.33831497 -18785.87498798
entropy T*S EENTRO = 0.04998570
eigenvalues EBANDS = -2133.71900427
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50982594 eV
energy without entropy = -383.55981164 energy(sigma->0) = -383.52648784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4762510E-03 (-0.1697372E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1481885 magnetization
Broyden mixing:
rms(total) = 0.95656E-03 rms(broyden)= 0.95617E-03
rms(prec ) = 0.10814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5943
8.1882 4.8544 2.5752 2.5752 1.6834 1.6834 1.0210 1.0210 0.9473 0.9473
1.1633 1.1633 1.0642 1.0642 1.0258 0.7430 0.7430 0.6793 0.6793 0.4255
0.4255 0.4019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -20350.67802113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18353430
PAW double counting = 18929.99818334 -18785.53477976
entropy T*S EENTRO = 0.04996097
eigenvalues EBANDS = -2133.67003838
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51030219 eV
energy without entropy = -383.56026316 energy(sigma->0) = -383.52695585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2946270E-03 (-0.1166677E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1482052 magnetization
Broyden mixing:
rms(total) = 0.39160E-03 rms(broyden)= 0.38480E-03
rms(prec ) = 0.45981E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6254
8.3677 5.2650 2.7643 2.6089 1.8740 1.5413 1.5413 1.0400 1.0400 1.1130
1.1130 1.1398 1.1398 0.9545 0.9545 0.8331 0.7448 0.7448 0.6759 0.6759
0.4255 0.4255 0.4019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -20350.70623287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18327939
PAW double counting = 18930.01570064 -18785.55234239
entropy T*S EENTRO = 0.04999709
eigenvalues EBANDS = -2133.64185716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51059682 eV
energy without entropy = -383.56059391 energy(sigma->0) = -383.52726252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1606601E-03 (-0.6387968E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1482105 magnetization
Broyden mixing:
rms(total) = 0.43190E-03 rms(broyden)= 0.43105E-03
rms(prec ) = 0.48059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6271
8.5022 5.5584 2.9104 2.5683 1.7174 1.7174 1.3507 1.3507 1.0800 1.0800
1.1086 1.1086 0.9677 0.9677 1.0949 0.9204 0.9204 0.7562 0.7562 0.6805
0.6805 0.4255 0.4255 0.4019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -20350.72953524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18338636
PAW double counting = 18929.59975557 -18785.13645021
entropy T*S EENTRO = 0.04997767
eigenvalues EBANDS = -2133.61875011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51075748 eV
energy without entropy = -383.56073515 energy(sigma->0) = -383.52741670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5630884E-04 (-0.2062048E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1482044 magnetization
Broyden mixing:
rms(total) = 0.16035E-03 rms(broyden)= 0.15970E-03
rms(prec ) = 0.18843E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6805
8.5965 5.9024 3.5293 2.5168 2.4285 1.6256 1.6256 1.2305 1.2305 1.1750
1.1750 1.0450 1.0450 0.9774 0.9774 1.0486 0.8867 0.8867 0.7505 0.7505
0.4255 0.4255 0.4019 0.6778 0.6778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -20350.73499159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18324475
PAW double counting = 18929.52247644 -18785.05919601
entropy T*S EENTRO = 0.04997861
eigenvalues EBANDS = -2133.61318446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51081379 eV
energy without entropy = -383.56079239 energy(sigma->0) = -383.52747332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.5410402E-04 (-0.2430581E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1482035 magnetization
Broyden mixing:
rms(total) = 0.16445E-03 rms(broyden)= 0.16351E-03
rms(prec ) = 0.18297E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6843
8.7038 6.2009 3.6712 2.6208 2.4266 1.7948 1.7948 1.1154 1.1154 1.2322
1.2322 0.9899 0.9899 0.9851 0.9851 0.9869 0.9869 1.0275 0.4255 0.4255
0.4019 0.8356 0.7458 0.7458 0.6768 0.6768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -20350.74793308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18330981
PAW double counting = 18929.39561661 -18784.93235245
entropy T*S EENTRO = 0.04996677
eigenvalues EBANDS = -2133.60033403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51086789 eV
energy without entropy = -383.56083467 energy(sigma->0) = -383.52752348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1121184E-04 (-0.7727792E-07)
number of electron 184.0000034 magnetization
augmentation part 6.1482006 magnetization
Broyden mixing:
rms(total) = 0.16813E-03 rms(broyden)= 0.16803E-03
rms(prec ) = 0.18549E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6750
8.7490 6.3506 3.8823 2.5282 2.5282 1.6653 1.6653 1.1737 1.1737 1.4629
1.0048 1.0048 1.1093 1.1093 1.1221 1.1221 0.9566 0.9566 0.4255 0.4255
0.4019 0.7465 0.7465 0.6764 0.6764 0.7809 0.7809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -20350.75006144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18328263
PAW double counting = 18929.45347195 -18784.99021181
entropy T*S EENTRO = 0.04996907
eigenvalues EBANDS = -2133.59818798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51087910 eV
energy without entropy = -383.56084817 energy(sigma->0) = -383.52753546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7167862E-05 (-0.3877799E-07)
number of electron 184.0000034 magnetization
augmentation part 6.1482006 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89915288
-Hartree energ DENC = -20350.75245514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18332319
PAW double counting = 18929.47308995 -18785.00981667
entropy T*S EENTRO = 0.04997303
eigenvalues EBANDS = -2133.59585910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51088627 eV
energy without entropy = -383.56085930 energy(sigma->0) = -383.52754395
--------------------------------------------------------------------------------------------------------
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 -57.5906 2 -57.4240 3 -57.9719 4 -57.6515 5 -57.5693
6 -58.0252 7 -93.0720 8 -93.5269 9 -93.0543 10 -92.7903
11 -92.7773 12 -93.1775 13 -93.5787 14 -93.1367 15 -92.8206
16 -92.7978 17 -79.3724 18 -79.7169 19 -80.4339 20 -80.2513
21 -79.5032 22 -79.8158 23 -80.5005 24 -80.2973 25 -71.9819
26 -72.2294 27 -72.2535 28 -71.9430 29 -72.1626 30 -72.3329
31 -41.7076 32 -41.6141 33 -43.4169 34 -41.2217 35 -41.1759
36 -41.2817 37 -41.7686 38 -41.8029 39 -41.7384 40 -44.7581
41 -44.6937 42 -39.7627 43 -39.7386 44 -39.7030 45 -39.7722
46 -39.7222 47 -39.8084 48 -42.9214 49 -42.9401 50 -42.9205
51 -42.9677 52 -41.7692 53 -41.6818 54 -43.5373 55 -41.3797
56 -41.3178 57 -41.4597 58 -41.8193 59 -41.8494 60 -41.7987
61 -44.8242 62 -44.7372 63 -39.9143 64 -39.8485 65 -39.8417
66 -39.8267 67 -39.7435 68 -39.7969 69 -42.9104 70 -42.9119
71 -43.0403 72 -43.0611
E-fermi : -5.1900 XC(G=0): -1.0369 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0623 2.00000
2 -25.0110 2.00000
3 -24.5135 2.00000
4 -24.4558 2.00000
5 -24.1590 2.00000
6 -24.0669 2.00000
7 -23.6501 2.00000
8 -23.5347 2.00000
9 -20.5237 2.00000
10 -20.5129 2.00000
11 -20.3360 2.00000
12 -20.3239 2.00000
13 -19.5569 2.00000
14 -19.5423 2.00000
15 -17.2977 2.00000
16 -17.2325 2.00000
17 -16.8049 2.00000
18 -16.7041 2.00000
19 -16.3995 2.00000
20 -16.2792 2.00000
21 -13.7153 2.00000
22 -13.5974 2.00000
23 -13.3732 2.00000
24 -13.2357 2.00000
25 -12.8120 2.00000
26 -12.7675 2.00000
27 -12.5639 2.00000
28 -12.5145 2.00000
29 -12.2665 2.00000
30 -12.1428 2.00000
31 -11.7067 2.00000
32 -11.6284 2.00000
33 -11.4516 2.00000
34 -11.3543 2.00000
35 -11.3091 2.00000
36 -11.3056 2.00000
37 -10.5661 2.00000
38 -10.5208 2.00000
39 -10.2454 2.00000
40 -10.1808 2.00000
41 -10.0098 2.00000
42 -9.9286 2.00000
43 -9.8552 2.00000
44 -9.7887 2.00000
45 -9.6601 2.00000
46 -9.6333 2.00000
47 -9.5567 2.00000
48 -9.4949 2.00000
49 -9.4563 2.00000
50 -9.3907 2.00000
51 -9.2778 2.00000
52 -9.1786 2.00000
53 -9.1577 2.00000
54 -9.1001 2.00000
55 -9.0843 2.00000
56 -8.9485 2.00000
57 -8.8036 2.00000
58 -8.7232 2.00000
59 -8.6456 2.00000
60 -8.6383 2.00000
61 -8.4755 2.00000
62 -8.4480 2.00000
63 -8.2271 2.00000
64 -8.1926 2.00000
65 -8.1061 2.00000
66 -8.0778 2.00000
67 -7.9323 2.00000
68 -7.9282 2.00000
69 -7.8600 2.00000
70 -7.7956 2.00000
71 -7.5305 2.00000
72 -7.4717 2.00000
73 -7.4291 2.00000
74 -7.3546 2.00000
75 -7.1954 2.00000
76 -7.1025 2.00000
77 -7.0742 2.00000
78 -7.0417 2.00000
79 -6.8773 2.00000
80 -6.8586 2.00000
81 -6.7696 2.00000
82 -6.7352 2.00000
83 -6.7087 2.00000
84 -6.5703 2.00000
85 -6.0995 2.00000
86 -6.0472 2.00000
87 -5.9587 2.00000
88 -5.8988 2.00001
89 -5.3990 2.05838
90 -5.3962 2.05614
91 -5.3491 1.97780
92 -5.3266 1.90768
93 -0.8341 -0.00000
94 -0.7672 -0.00000
95 -0.3727 -0.00000
96 -0.3350 -0.00000
97 -0.2041 -0.00000
98 -0.1087 -0.00000
99 -0.0584 -0.00000
100 -0.0373 -0.00000
101 0.1432 0.00000
102 0.2415 0.00000
103 0.2859 0.00000
104 0.3371 0.00000
105 0.3769 0.00000
106 0.4065 0.00000
107 0.5146 0.00000
108 0.5239 0.00000
109 0.5469 0.00000
110 0.6039 0.00000
111 0.6393 0.00000
112 0.6623 0.00000
113 0.6735 0.00000
114 0.6997 0.00000
115 0.7498 0.00000
116 0.7651 0.00000
117 0.8017 0.00000
118 0.8174 0.00000
119 0.8318 0.00000
120 0.8471 0.00000
121 0.9062 0.00000
122 0.9215 0.00000
123 0.9221 0.00000
124 1.0402 0.00000
125 1.0511 0.00000
126 1.0806 0.00000
127 1.0985 0.00000
128 1.1117 0.00000
129 1.1475 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.248 -3.070 0.101 0.202 -0.035 0.015 0.031 -0.006
-3.070 1.328 -0.076 -0.160 0.034 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.006
0.202 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.035 0.034 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 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 5044.80918 3707.29864 5241.77847 607.41938 -453.12945 1367.24178
Hartree 7036.27742 5837.19378 7477.29351 508.48021 -380.43839 1321.75276
E(xc) -723.83926 -724.07430 -723.88814 0.28088 -0.29887 -0.10028
Local -14072.92923-11533.52370-14686.08802 -1107.82840 811.86623 -2690.81375
n-local -65.28776 -62.97003 -64.61279 -0.04590 -0.25416 -1.25130
augment 10.97136 10.20976 10.07118 -0.36516 1.46654 -0.05631
Kinetic 2746.15748 2742.07598 2721.61545 -7.71886 20.72977 3.28215
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0780668 -11.0271162 -11.0675850 0.2221618 -0.0583267 0.0550559
in kB -1.9721142 -1.9630440 -1.9702482 0.0395492 -0.0103833 0.0098010
external PRESSURE = -1.9684688 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
-----------------------------------------------------------------------------------------------
0.949E+02 -.310E+02 -.107E+03 -.938E+02 0.297E+02 0.103E+03 -.112E+01 0.135E+01 0.330E+01 -.107E-03 -.661E-04 0.128E-03
0.536E+02 0.182E+03 0.275E+02 -.533E+02 -.179E+03 -.272E+02 -.316E+00 -.305E+01 -.262E+00 -.735E-04 -.148E-03 0.104E-04
0.151E+03 0.112E+03 0.248E+02 -.149E+03 -.109E+03 -.245E+02 -.165E+01 -.257E+01 -.245E+00 -.549E-04 0.196E-04 0.579E-05
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0.832E+02 -.549E+02 -.885E+02 -.803E+02 0.543E+02 0.873E+02 -.285E+01 0.573E+00 0.124E+01 0.499E-03 -.802E-04 0.432E-03
0.550E+02 -.148E+03 -.633E+02 -.528E+02 0.147E+03 0.620E+02 -.222E+01 0.166E+01 0.124E+01 0.127E-03 -.102E-04 0.152E-03
0.802E+02 0.545E+02 -.189E+01 -.823E+02 -.563E+02 0.262E+00 0.219E+01 0.183E+01 0.162E+01 -.123E-03 -.908E-04 0.552E-04
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0.575E+02 0.974E+02 0.869E+02 -.594E+02 -.978E+02 -.885E+02 0.181E+01 0.344E+00 0.158E+01 0.813E-03 -.361E-03 0.291E-03
0.807E+02 0.108E+03 -.986E+02 -.820E+02 -.108E+03 0.101E+03 0.136E+01 0.181E+00 -.199E+01 0.532E-03 -.156E-03 -.383E-03
-.910E+02 -.650E+02 0.260E+03 0.127E+03 0.623E+02 -.270E+03 -.360E+02 0.274E+01 0.104E+02 -.174E-03 -.163E-03 -.189E-03
0.691E+02 -.556E+02 -.103E+03 -.760E+02 0.527E+02 0.121E+03 0.687E+01 0.295E+01 -.176E+02 -.436E-03 -.186E-03 0.331E-03
0.600E+02 -.111E+03 0.243E+03 -.262E+02 0.102E+03 -.241E+03 -.338E+02 0.884E+01 -.164E+01 -.103E-03 -.154E-03 -.828E-04
0.229E+03 -.228E+03 -.518E+02 -.213E+03 0.261E+03 0.432E+02 -.159E+02 -.332E+02 0.855E+01 -.838E-04 -.146E-03 0.149E-03
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-.143E+02 0.488E+02 -.595E+01 0.142E+02 -.504E+02 0.632E+01 0.119E+00 0.162E+01 -.363E+00 -.134E-02 -.722E-03 0.660E-03
0.924E+02 0.410E+02 -.201E+03 -.913E+02 -.564E+02 0.204E+03 -.113E+01 0.153E+02 -.313E+01 -.299E-03 -.308E-03 0.509E-03
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-.323E+02 0.126E+03 0.992E-01 0.312E+02 -.126E+03 0.337E+00 0.105E+01 0.662E+00 -.416E+00 0.527E-03 -.638E-03 0.649E-04
-.629E+02 0.773E+02 -.209E+03 0.497E+02 -.826E+02 0.215E+03 0.133E+02 0.529E+01 -.585E+01 -.318E-04 -.236E-03 -.497E-03
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0.431E+02 0.278E+02 -.719E+02 -.447E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.271E-04 -.104E-04 0.558E-04
0.822E+01 -.737E+02 -.427E+02 -.708E+01 0.786E+02 0.445E+02 -.114E+01 -.485E+01 -.178E+01 -.292E-04 -.567E-05 0.462E-04
0.445E+02 -.464E+02 0.774E+02 -.506E+02 0.498E+02 -.813E+02 0.613E+01 -.336E+01 0.395E+01 -.189E-04 -.155E-04 -.398E-04
0.256E+02 0.631E+02 -.495E+02 -.264E+02 -.654E+02 0.543E+02 0.716E+00 0.230E+01 -.482E+01 -.118E-04 -.370E-04 0.374E-04
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0.485E+02 0.582E+02 0.411E+02 -.524E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 -.131E-04 -.389E-04 -.214E-04
0.710E+02 0.143E+02 0.469E+02 -.749E+02 -.138E+02 -.505E+02 0.388E+01 -.555E+00 0.367E+01 0.222E-05 -.286E-06 0.598E-05
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0.216E+01 0.677E+02 0.277E+02 0.109E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 -.201E-04 0.117E-04 -.210E-05
0.635E+02 -.603E+02 0.932E+02 -.680E+02 0.643E+02 -.988E+02 0.457E+01 -.403E+01 0.565E+01 -.218E-04 -.107E-04 -.412E-04
0.112E+03 0.367E+00 -.449E+02 -.120E+03 -.224E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 -.245E-04 -.162E-04 0.385E-04
-.135E+02 -.343E+02 0.483E+02 0.145E+02 0.352E+02 -.512E+02 -.102E+01 -.866E+00 0.286E+01 -.161E-03 0.257E-05 -.101E-03
0.699E+01 -.626E+02 -.270E+02 -.705E+01 0.650E+02 0.289E+02 0.622E-01 -.245E+01 -.190E+01 -.152E-03 0.996E-05 0.108E-03
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-.811E+01 0.226E+02 0.557E+02 0.822E+01 -.233E+02 -.587E+02 -.120E+00 0.728E+00 0.299E+01 -.383E-04 -.231E-03 -.233E-03
0.251E+02 0.597E+02 -.150E+01 -.271E+02 -.618E+02 0.247E+00 0.195E+01 0.205E+01 0.125E+01 -.403E-04 -.986E-05 0.102E-03
-.179E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.146E+01 -.124E+01 -.104E-03 -.455E-04 0.122E-03
0.853E+02 -.192E+02 -.260E+02 -.920E+02 0.215E+02 0.248E+02 0.674E+01 -.225E+01 0.112E+01 0.279E-03 -.131E-03 0.120E-03
-.192E+02 -.433E+02 -.782E+02 0.226E+02 0.475E+02 0.830E+02 -.337E+01 -.422E+01 -.473E+01 -.205E-03 -.232E-03 -.155E-03
-.436E+02 -.387E+02 0.678E+02 0.484E+02 0.409E+02 -.727E+02 -.480E+01 -.217E+01 0.492E+01 0.616E-03 0.231E-03 -.546E-03
-.338E+01 -.541E+02 -.595E+02 0.452E+01 0.573E+02 0.659E+02 -.116E+01 -.321E+01 -.633E+01 0.182E-03 0.342E-03 0.752E-03
-.199E+02 -.102E+02 -.857E+02 0.193E+02 0.103E+02 0.909E+02 0.547E+00 -.104E+00 -.523E+01 0.205E-04 -.166E-04 0.233E-04
-.931E+02 0.162E+02 -.780E+01 0.980E+02 -.180E+02 0.695E+01 -.489E+01 0.181E+01 0.843E+00 0.577E-06 -.326E-04 0.224E-05
-.357E+02 -.623E+02 0.743E+02 0.386E+02 0.692E+02 -.772E+02 -.298E+01 -.687E+01 0.289E+01 0.802E-04 -.229E-04 -.280E-04
0.154E+02 -.371E+01 -.806E+02 -.155E+02 0.272E+01 0.859E+02 0.368E-01 0.994E+00 -.529E+01 0.696E-04 -.399E-04 0.138E-03
0.442E+02 0.251E+02 0.648E+01 -.474E+02 -.288E+02 -.881E+01 0.325E+01 0.365E+01 0.234E+01 0.180E-03 -.903E-04 0.150E-03
0.414E+02 -.642E+02 -.975E+01 -.436E+02 0.690E+02 0.896E+01 0.214E+01 -.481E+01 0.785E+00 0.864E-04 0.752E-04 0.105E-03
0.113E+02 -.817E+02 0.140E+02 -.114E+02 0.866E+02 -.161E+02 0.169E+00 -.493E+01 0.214E+01 0.226E-04 -.267E-04 0.377E-04
0.448E+01 -.351E+02 -.734E+02 -.425E+01 0.357E+02 0.788E+02 -.228E+00 -.557E+00 -.532E+01 0.197E-04 -.430E-05 0.400E-04
0.623E+02 -.143E+02 -.397E+00 -.671E+02 0.120E+02 -.708E+00 0.474E+01 0.232E+01 0.111E+01 0.558E-04 0.234E-04 0.471E-04
-.353E+02 -.887E+02 0.867E+02 0.374E+02 0.950E+02 -.917E+02 -.206E+01 -.627E+01 0.504E+01 0.388E-04 0.182E-05 -.478E-04
-.369E+02 -.901E+02 -.711E+02 0.373E+02 0.961E+02 0.768E+02 -.344E+00 -.604E+01 -.568E+01 -.361E-05 -.283E-04 0.180E-04
-.458E+02 0.149E+02 0.511E+02 0.466E+02 -.151E+02 -.541E+02 -.722E+00 0.158E+00 0.298E+01 -.178E-04 -.123E-03 0.782E-04
-.707E+02 0.255E+02 -.192E+02 0.731E+02 -.263E+02 0.209E+02 -.244E+01 0.844E+00 -.171E+01 -.988E-04 -.768E-04 -.366E-04
0.379E+02 0.429E+02 -.417E+00 -.405E+02 -.443E+02 0.140E+01 0.263E+01 0.134E+01 -.982E+00 0.203E-03 -.201E-04 0.516E-05
0.765E+01 0.878E+00 0.518E+02 -.819E+01 0.914E+00 -.543E+02 0.544E+00 -.179E+01 0.249E+01 0.153E-03 -.155E-03 0.110E-03
0.385E+02 -.319E+01 -.270E+02 -.408E+02 0.519E+01 0.272E+02 0.231E+01 -.201E+01 -.204E+00 0.161E-03 -.117E-03 0.194E-04
0.191E+02 0.565E+02 -.248E+02 -.202E+02 -.594E+02 0.252E+02 0.110E+01 0.285E+01 -.397E+00 0.124E-03 0.692E-04 -.895E-04
-.276E+02 -.579E+02 -.550E+02 0.290E+02 0.648E+02 0.566E+02 -.132E+01 -.685E+01 -.169E+01 -.283E-05 -.961E-04 -.790E-04
-.751E+02 0.570E+02 -.448E+02 0.808E+02 -.611E+02 0.463E+02 -.565E+01 0.412E+01 -.150E+01 -.524E-04 0.175E-04 -.119E-03
-.699E+02 0.114E+02 0.646E+02 0.750E+02 -.985E+01 -.694E+02 -.515E+01 -.154E+01 0.478E+01 -.237E-03 -.322E-04 0.282E-03
-.347E+02 0.830E+02 -.332E+02 0.366E+02 -.884E+02 0.375E+02 -.195E+01 0.539E+01 -.432E+01 -.911E-04 0.326E-03 -.165E-03
-----------------------------------------------------------------------------------------------
0.393E+02 -.588E+02 -.320E+02 -.412E-12 -.568E-12 0.291E-12 -.393E+02 0.588E+02 0.320E+02 0.131E-02 -.871E-02 0.458E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15207 10.57504 4.64728 0.010013 -0.003026 0.001722
7.71160 7.97181 3.91550 -0.002713 -0.010883 0.004416
3.80527 9.14935 3.16655 -0.000688 0.003035 0.000794
19.65301 12.74178 7.54198 0.008172 0.008754 0.001592
16.75637 11.58835 7.56244 0.002931 -0.001280 0.005339
18.15492 15.48488 7.54118 -0.001492 -0.000759 -0.000633
7.77012 9.83531 4.02149 0.007921 -0.009352 -0.006873
4.75086 10.74401 3.43288 0.001762 0.000622 0.001832
10.51532 10.81897 5.16171 0.000958 0.000219 -0.001026
13.18923 9.52792 5.17172 0.006720 0.005665 -0.000757
10.94684 8.47694 7.02786 -0.002734 -0.004707 0.004866
18.46846 11.46501 6.82462 0.002420 0.012374 0.002550
19.58178 14.47491 6.86990 -0.000947 0.009935 -0.001249
19.37846 8.41365 6.77030 0.002708 -0.005250 -0.013627
17.43287 6.38514 5.71365 -0.024062 0.006816 -0.016350
17.27759 7.30259 8.63699 0.004537 -0.017231 0.005615
8.14811 10.49583 2.55394 0.005552 -0.001597 -0.009704
8.97164 10.23952 5.08430 -0.021662 -0.003852 -0.002684
5.48573 11.25906 2.01813 -0.002705 -0.002881 -0.000212
3.69158 11.96740 3.83751 0.001791 -0.001212 0.002417
18.39769 11.63164 5.17995 -0.007201 0.006034 0.003602
19.06102 9.97097 7.18819 0.002259 -0.002720 0.000726
19.45267 14.26004 5.21246 -0.001814 -0.001459 0.000991
21.00994 15.30339 7.10358 0.001221 0.007583 0.001305
11.55757 9.56107 5.78592 -0.000759 -0.003121 0.006625
10.07130 9.23140 8.30904 -0.005526 0.001828 -0.002108
13.84867 11.12172 5.26416 0.003147 0.010679 0.005866
18.01898 7.36884 7.04062 -0.001330 0.011699 0.020281
18.33388 7.67828 9.93997 0.063297 0.015981 0.042740
18.48090 5.13019 5.15291 -0.011250 0.012183 -0.012265
5.80463 10.00203 5.52423 -0.002804 0.005178 0.002692
6.38875 11.59143 5.00953 -0.004136 0.003473 -0.001018
7.38349 10.89899 2.09158 -0.000716 -0.001798 0.000374
7.55701 7.51061 4.90221 -0.005294 -0.003588 0.010512
8.66289 7.59008 3.51439 0.001431 0.003798 -0.001189
6.90859 7.62935 3.24511 -0.003529 0.004569 -0.002386
3.01011 9.27409 2.41542 0.000491 -0.001228 0.001117
3.33911 8.79494 4.09947 -0.003604 -0.000413 -0.002995
4.47800 8.35355 2.81227 -0.005434 0.000466 0.001065
4.93147 11.72261 1.37078 -0.007542 0.004131 -0.004270
2.84018 11.71942 4.22818 -0.004733 -0.002613 0.004222
11.00638 11.21849 3.81404 0.008016 0.006508 -0.008471
10.48075 11.99541 6.07703 0.000559 0.009370 0.009430
13.90985 8.48087 5.96075 0.002146 -0.011038 0.000822
13.25317 9.18193 3.72079 -0.004245 -0.008317 -0.013142
10.00241 7.49396 6.42385 0.001827 -0.002017 -0.004902
12.13028 7.79094 7.61697 0.002877 0.002457 -0.001122
9.12296 9.56180 8.14431 -0.000234 -0.007734 -0.006599
10.55057 9.84062 8.96829 0.002557 0.005042 0.005353
14.53547 11.42210 4.57627 0.009853 -0.005480 -0.022306
14.02300 11.56727 6.16207 -0.013514 -0.004495 0.002548
19.52971 12.77294 8.63825 0.001537 -0.000311 0.001707
20.67556 12.36783 7.35541 0.003993 0.002406 -0.003862
18.76883 12.47800 4.85172 -0.005370 -0.008443 0.005962
16.75928 11.39016 8.64458 0.001648 0.003384 0.007486
16.09632 10.84846 7.08473 0.002772 -0.007539 0.008965
16.32248 12.58698 7.39771 0.001588 -0.001742 0.002688
18.13206 16.49307 7.09935 0.002425 0.000516 0.002815
18.21613 15.59527 8.63539 0.000811 0.004011 -0.003220
17.19300 15.00166 7.31290 -0.002697 0.001029 0.002608
19.69431 15.00762 4.64309 0.001844 -0.000870 0.000481
21.02107 16.00359 7.77378 -0.002097 -0.004508 -0.005617
19.72365 8.31190 5.31839 0.001845 0.002911 0.008583
20.55341 8.00587 7.59218 0.009380 -0.001325 0.005903
16.17887 5.74677 6.20657 -0.000578 0.000934 0.001316
17.18638 7.24244 4.52064 0.003377 0.002833 -0.004739
16.16106 8.29014 8.73358 0.002504 -0.010521 -0.007466
16.76250 5.91311 8.81525 0.007622 0.007888 -0.009206
18.53071 8.65034 10.16728 -0.014875 -0.027228 -0.013565
19.14502 7.09650 10.14073 -0.040714 0.021525 -0.014015
19.21942 5.35263 4.48969 0.004627 -0.004311 -0.008040
18.76701 4.37530 5.77164 0.005863 -0.020990 0.005692
-----------------------------------------------------------------------------------
total drift: -0.018183 -0.014605 0.019373
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5108862703 eV
energy without entropy= -383.5608593016 energy(sigma->0) = -383.52754395
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.960
8 0.672 0.958 0.317 1.948
9 0.677 0.962 0.266 1.905
10 0.679 0.984 0.239 1.901
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.336 1.962
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.982 0.236 1.897
16 0.679 0.979 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.964 2.236 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.961 2.240 0.014 3.215
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
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 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.03 91.91
total amount of memory used by VASP MPI-rank0 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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): 721.572
User time (sec): 648.938
System time (sec): 72.634
Elapsed time (sec): 723.182
Maximum memory used (kb): 1304836.
Average memory used (kb): N/A
Minor page faults: 385864
Major page faults: 0
Voluntary context switches: 13054