iterations/neb0_image02_iter23_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 03:00:21
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 35 1.10 36 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 0.348- 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- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.351- 51 1.02 50 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- 71 1.02 72 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 0.414 0.582- 16 1.49
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.432 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)
0.205084880 0.528739400 0.309825430
0.257051020 0.398560510 0.261039700
0.126844760 0.457476810 0.211105770
0.655110590 0.637112780 0.502809690
0.558545180 0.579411110 0.504143060
0.605161300 0.774235780 0.502735320
0.259021740 0.491742530 0.268065870
0.158371040 0.537203650 0.228870550
0.350505450 0.540928000 0.344110490
0.439653990 0.476423430 0.344801370
0.364881260 0.423840180 0.468524080
0.615618290 0.573275310 0.454970650
0.652721550 0.723760710 0.457977530
0.645954910 0.420674130 0.451318540
0.581070620 0.319252460 0.380868870
0.575905610 0.365107940 0.575810840
0.271618300 0.524811100 0.170239200
0.299021660 0.511976470 0.338959490
0.182858200 0.562959530 0.134540290
0.123050460 0.598370830 0.255824830
0.613258370 0.581579550 0.345334400
0.635359440 0.498541420 0.479215240
0.648419470 0.713003550 0.347508660
0.700341280 0.765167200 0.473578950
0.385247340 0.478038720 0.385745920
0.335709800 0.461582750 0.553936130
0.461630980 0.556125220 0.350953770
0.600629380 0.368459120 0.469416750
0.611189330 0.383940540 0.662738650
0.616020850 0.256527590 0.343520700
0.193482590 0.500110410 0.368302670
0.212946650 0.579573560 0.333980550
0.246110740 0.544942790 0.139453080
0.251895140 0.375533750 0.326850910
0.288768760 0.379519780 0.234276710
0.230281960 0.381470970 0.216325570
0.100338640 0.463694350 0.161035350
0.111303830 0.439743410 0.273286970
0.149260690 0.417681000 0.187487180
0.164380210 0.586135120 0.091372520
0.094668920 0.585972780 0.281879210
0.366889250 0.560934380 0.254225900
0.349357270 0.599795860 0.405166420
0.463666940 0.424021520 0.397400070
0.441769580 0.459088270 0.248016070
0.333409730 0.374687950 0.428247410
0.404342460 0.389555720 0.507799730
0.304096890 0.478079550 0.542938800
0.351697830 0.492035610 0.597904560
0.484523400 0.571093140 0.305025880
0.467422250 0.578351780 0.410852450
0.650987300 0.638647100 0.575894470
0.689186560 0.618379690 0.490354580
0.625624560 0.623893100 0.323461020
0.558650810 0.569504950 0.576293810
0.536528690 0.542415650 0.472313340
0.544084140 0.629352500 0.493178980
0.604406180 0.824650880 0.473302280
0.607207500 0.779765130 0.575675660
0.573096240 0.750077570 0.487528380
0.656476380 0.750378250 0.309548190
0.700700500 0.800175050 0.518250600
0.657457220 0.415597030 0.354578030
0.685117240 0.400291350 0.506144890
0.539289950 0.287329200 0.413786180
0.572883370 0.362127140 0.301370830
0.538709040 0.414497620 0.582218800
0.558752470 0.295680240 0.587669050
0.617677780 0.432480760 0.677806620
0.638131750 0.354845360 0.676018590
0.640660670 0.267624930 0.299302020
0.625578750 0.218739450 0.384793040
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)
0.20508488 0.52873940 0.30982543
0.25705102 0.39856051 0.26103970
0.12684476 0.45747681 0.21110577
0.65511059 0.63711278 0.50280969
0.55854518 0.57941111 0.50414306
0.60516130 0.77423578 0.50273532
0.25902174 0.49174253 0.26806587
0.15837104 0.53720365 0.22887055
0.35050545 0.54092800 0.34411049
0.43965399 0.47642343 0.34480137
0.36488126 0.42384018 0.46852408
0.61561829 0.57327531 0.45497065
0.65272155 0.72376071 0.45797753
0.64595491 0.42067413 0.45131854
0.58107062 0.31925246 0.38086887
0.57590561 0.36510794 0.57581084
0.27161830 0.52481110 0.17023920
0.29902166 0.51197647 0.33895949
0.18285820 0.56295953 0.13454029
0.12305046 0.59837083 0.25582483
0.61325837 0.58157955 0.34533440
0.63535944 0.49854142 0.47921524
0.64841947 0.71300355 0.34750866
0.70034128 0.76516720 0.47357895
0.38524734 0.47803872 0.38574592
0.33570980 0.46158275 0.55393613
0.46163098 0.55612522 0.35095377
0.60062938 0.36845912 0.46941675
0.61118933 0.38394054 0.66273865
0.61602085 0.25652759 0.34352070
0.19348259 0.50011041 0.36830267
0.21294665 0.57957356 0.33398055
0.24611074 0.54494279 0.13945308
0.25189514 0.37553375 0.32685091
0.28876876 0.37951978 0.23427671
0.23028196 0.38147097 0.21632557
0.10033864 0.46369435 0.16103535
0.11130383 0.43974341 0.27328697
0.14926069 0.41768100 0.18748718
0.16438021 0.58613512 0.09137252
0.09466892 0.58597278 0.28187921
0.36688925 0.56093438 0.25422590
0.34935727 0.59979586 0.40516642
0.46366694 0.42402152 0.39740007
0.44176958 0.45908827 0.24801607
0.33340973 0.37468795 0.42824741
0.40434246 0.38955572 0.50779973
0.30409689 0.47807955 0.54293880
0.35169783 0.49203561 0.59790456
0.48452340 0.57109314 0.30502588
0.46742225 0.57835178 0.41085245
0.65098730 0.63864710 0.57589447
0.68918656 0.61837969 0.49035458
0.62562456 0.62389310 0.32346102
0.55865081 0.56950495 0.57629381
0.53652869 0.54241565 0.47231334
0.54408414 0.62935250 0.49317898
0.60440618 0.82465088 0.47330228
0.60720750 0.77976513 0.57567566
0.57309624 0.75007757 0.48752838
0.65647638 0.75037825 0.30954819
0.70070050 0.80017505 0.51825060
0.65745722 0.41559703 0.35457803
0.68511724 0.40029135 0.50614489
0.53928995 0.28732920 0.41378618
0.57288337 0.36212714 0.30137083
0.53870904 0.41449762 0.58221880
0.55875247 0.29568024 0.58766905
0.61767778 0.43248076 0.67780662
0.63813175 0.35484536 0.67601859
0.64066067 0.26762493 0.29930202
0.62557875 0.21873945 0.38479304
position of ions in cartesian coordinates (Angst):
6.15254640 10.57478800 4.64738145
7.71153060 7.97121020 3.91559550
3.80534280 9.14953620 3.16658655
19.65331770 12.74225560 7.54214535
16.75635540 11.58822220 7.56214590
18.15483900 15.48471560 7.54102980
7.77065220 9.83485060 4.02098805
4.75113120 10.74407300 3.43305825
10.51516350 10.81856000 5.16165735
13.18961970 9.52846860 5.17202055
10.94643780 8.47680360 7.02786120
18.46854870 11.46550620 6.82455975
19.58164650 14.47521420 6.86966295
19.37864730 8.41348260 6.76977810
17.43211860 6.38504920 5.71303305
17.27716830 7.30215880 8.63716260
8.14854900 10.49622200 2.55358800
8.97064980 10.23952940 5.08439235
5.48574600 11.25919060 2.01810435
3.69151380 11.96741660 3.83737245
18.39775110 11.63159100 5.18001600
19.06078320 9.97082840 7.18822860
19.45258410 14.26007100 5.21262990
21.01023840 15.30334400 7.10368425
11.55742020 9.56077440 5.78618880
10.07129400 9.23165500 8.30904195
13.84892940 11.12250440 5.26430655
18.01888140 7.36918240 7.04125125
18.33567990 7.67881080 9.94107975
18.48062550 5.13055180 5.15281050
5.80447770 10.00220820 5.52454005
6.38839950 11.59147120 5.00970825
7.38332220 10.89885580 2.09179620
7.55685420 7.51067500 4.90276365
8.66306280 7.59039560 3.51415065
6.90845880 7.62941940 3.24488355
3.01015920 9.27388700 2.41553025
3.33911490 8.79486820 4.09930455
4.47782070 8.35362000 2.81230770
4.93140630 11.72270240 1.37058780
2.84006760 11.71945560 4.22818815
11.00667750 11.21868760 3.81338850
10.48071810 11.99591720 6.07749630
13.91000820 8.48043040 5.96100105
13.25308740 9.18176540 3.72024105
10.00229190 7.49375900 6.42371115
12.13027380 7.79111440 7.61699595
9.12290670 9.56159100 8.14408200
10.55093490 9.84071220 8.96856840
14.53570200 11.42186280 4.57538820
14.02266750 11.56703560 6.16278675
19.52961900 12.77294200 8.63841705
20.67559680 12.36759380 7.35531870
18.76873680 12.47786200 4.85191530
16.75952430 11.39009900 8.64440715
16.09586070 10.84831300 7.08470010
16.32252420 12.58705000 7.39768470
18.13218540 16.49301760 7.09953420
18.21622500 15.59530260 8.63513490
17.19288720 15.00155140 7.31292570
19.69429140 15.00756500 4.64322285
21.02101500 16.00350100 7.77375900
19.72371660 8.31194060 5.31867045
20.55351720 8.00582700 7.59217335
16.17869850 5.74658400 6.20679270
17.18650110 7.24254280 4.52056245
16.16127120 8.28995240 8.73328200
16.76257410 5.91360480 8.81503575
18.53033340 8.64961520 10.16709930
19.14395250 7.09690720 10.14027885
19.21982010 5.35249860 4.48953030
18.76736250 4.37478900 5.77189560
--------------------------------------------------------------------------------------------------------
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) : 0.1448076E+04 (-0.4419334E+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 = 13992.94136499
-Hartree energ DENC = -19511.33818231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77999964
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00775606
eigenvalues EBANDS = -1103.16494891
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.07594165 eV
energy without entropy = 1448.06818559 energy(sigma->0) = 1448.07335630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223613E+04 (-0.1146996E+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 = 13992.94136499
-Hartree energ DENC = -19511.33818231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77999964
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05662341
eigenvalues EBANDS = -2326.82653024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.46322767 eV
energy without entropy = 224.40660426 energy(sigma->0) = 224.44435320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5873201E+03 (-0.5841846E+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 = 13992.94136499
-Hartree energ DENC = -19511.33818231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77999964
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03485103
eigenvalues EBANDS = -2914.12487346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.85688793 eV
energy without entropy = -362.89173896 energy(sigma->0) = -362.86850494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7060843E+02 (-0.7037074E+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 = 13992.94136499
-Hartree energ DENC = -19511.33818231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77999964
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03926910
eigenvalues EBANDS = -2984.73772152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46531792 eV
energy without entropy = -433.50458702 energy(sigma->0) = -433.47840762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1583897E+01 (-0.1581298E+01)
number of electron 184.0000035 magnetization
augmentation part 8.2862891 magnetization
Broyden mixing:
rms(total) = 0.42611E+01 rms(broyden)= 0.42586E+01
rms(prec ) = 0.44212E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -19511.33818231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77999964
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03945221
eigenvalues EBANDS = -2986.32180131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.04921460 eV
energy without entropy = -435.08866681 energy(sigma->0) = -435.06236533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596090E+02 (-0.1480215E+02)
number of electron 184.0000031 magnetization
augmentation part 6.3922244 magnetization
Broyden mixing:
rms(total) = 0.20798E+01 rms(broyden)= 0.20790E+01
rms(prec ) = 0.21182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -19940.05863351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.08968635
PAW double counting = 10122.42076145 -9976.92957078
entropy T*S EENTRO = 0.05015757
eigenvalues EBANDS = -2531.84379015
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08831850 eV
energy without entropy = -389.13847606 energy(sigma->0) = -389.10503769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3465905E+01 (-0.1351615E+01)
number of electron 184.0000031 magnetization
augmentation part 6.1007630 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= 1.2883
1.2883 1.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20082.87552845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.29893491
PAW double counting = 15014.76102830 -14869.99105311
entropy T*S EENTRO = 0.02895314
eigenvalues EBANDS = -2393.02781863
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62241325 eV
energy without entropy = -385.65136639 energy(sigma->0) = -385.63206430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1478609E+01 (-0.2060684E+00)
number of electron 184.0000032 magnetization
augmentation part 6.1960912 magnetization
Broyden mixing:
rms(total) = 0.43195E+00 rms(broyden)= 0.43187E+00
rms(prec ) = 0.45142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
2.2712 1.0746 1.0746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20156.24407730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.29611114
PAW double counting = 17238.08745333 -17093.52861359
entropy T*S EENTRO = 0.04474303
eigenvalues EBANDS = -2321.98249167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14380446 eV
energy without entropy = -384.18854750 energy(sigma->0) = -384.15871881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5400562E+00 (-0.1582703E+00)
number of electron 184.0000031 magnetization
augmentation part 6.1683035 magnetization
Broyden mixing:
rms(total) = 0.13795E+00 rms(broyden)= 0.13779E+00
rms(prec ) = 0.15696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3103
2.2847 1.1020 0.9272 0.9272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20238.82471592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48375707
PAW double counting = 18919.37868520 -18775.12703561
entropy T*S EENTRO = 0.02823683
eigenvalues EBANDS = -2242.72574646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60374830 eV
energy without entropy = -383.63198514 energy(sigma->0) = -383.61316058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5701663E-01 (-0.4601561E-01)
number of electron 184.0000030 magnetization
augmentation part 6.1606711 magnetization
Broyden mixing:
rms(total) = 0.98791E-01 rms(broyden)= 0.98630E-01
rms(prec ) = 0.11541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2056
2.3093 1.1167 1.0084 0.7968 0.7968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20255.20399812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.90204289
PAW double counting = 18976.92605429 -18832.64344296
entropy T*S EENTRO = 0.02645564
eigenvalues EBANDS = -2226.73691399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54673167 eV
energy without entropy = -383.57318731 energy(sigma->0) = -383.55555022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4087870E-01 (-0.9743597E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1562755 magnetization
Broyden mixing:
rms(total) = 0.76776E-01 rms(broyden)= 0.76696E-01
rms(prec ) = 0.93383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2103
2.2466 1.3565 1.1176 1.1176 0.8996 0.5241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20265.30959629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13483058
PAW double counting = 19007.05183222 -18862.74368103
entropy T*S EENTRO = 0.04403354
eigenvalues EBANDS = -2216.86634256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50585297 eV
energy without entropy = -383.54988651 energy(sigma->0) = -383.52053082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1274527E-01 (-0.9318801E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1587465 magnetization
Broyden mixing:
rms(total) = 0.10305E+00 rms(broyden)= 0.10278E+00
rms(prec ) = 0.11638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1449
1.9958 1.9958 1.0639 1.0639 0.7542 0.7542 0.3862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20281.49546202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38960930
PAW double counting = 18990.79438728 -18846.42617227
entropy T*S EENTRO = 0.04805601
eigenvalues EBANDS = -2200.98659659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49310770 eV
energy without entropy = -383.54116371 energy(sigma->0) = -383.50912637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1981097E-01 (-0.1879177E-01)
number of electron 184.0000030 magnetization
augmentation part 6.1544721 magnetization
Broyden mixing:
rms(total) = 0.69665E-01 rms(broyden)= 0.69321E-01
rms(prec ) = 0.82756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1095
2.1134 2.1134 1.0565 1.0565 0.8748 0.8748 0.3932 0.3932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20290.02743720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54414363
PAW double counting = 18980.65606013 -18836.26744484
entropy T*S EENTRO = 0.04988681
eigenvalues EBANDS = -2192.61157584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47329673 eV
energy without entropy = -383.52318354 energy(sigma->0) = -383.48992567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1143560E-01 (-0.5782925E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1519767 magnetization
Broyden mixing:
rms(total) = 0.33960E-01 rms(broyden)= 0.33669E-01
rms(prec ) = 0.45034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1984
2.5574 2.5574 1.1059 1.1059 0.9248 0.9006 0.9006 0.3667 0.3667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20299.87661741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70838187
PAW double counting = 18972.92690576 -18828.51760205
entropy T*S EENTRO = 0.04911214
eigenvalues EBANDS = -2182.93511202
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46186113 eV
energy without entropy = -383.51097327 energy(sigma->0) = -383.47823184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4393862E-02 (-0.1307116E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1502658 magnetization
Broyden mixing:
rms(total) = 0.17213E-01 rms(broyden)= 0.17203E-01
rms(prec ) = 0.26078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2434
2.8322 2.6730 1.2113 1.2113 0.9362 0.9362 0.9737 0.9271 0.3668 0.3668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20317.30759733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96172936
PAW double counting = 18948.80824491 -18804.36397969
entropy T*S EENTRO = 0.05052509
eigenvalues EBANDS = -2165.78946019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45746727 eV
energy without entropy = -383.50799236 energy(sigma->0) = -383.47430896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8109132E-02 (-0.1570064E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1491064 magnetization
Broyden mixing:
rms(total) = 0.35908E-01 rms(broyden)= 0.35833E-01
rms(prec ) = 0.40691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1586
3.0447 2.5752 1.1847 1.1847 0.9649 0.9649 1.0264 0.7716 0.3713 0.3713
0.2851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20327.73778981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07551565
PAW double counting = 18934.72338872 -18790.26926177
entropy T*S EENTRO = 0.04866190
eigenvalues EBANDS = -2155.48916167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46557640 eV
energy without entropy = -383.51423830 energy(sigma->0) = -383.48179703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1021228E-03 (-0.2827336E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1500526 magnetization
Broyden mixing:
rms(total) = 0.29267E-01 rms(broyden)= 0.29231E-01
rms(prec ) = 0.33647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
3.3638 2.5327 1.2300 1.2300 0.9518 0.9518 0.9398 0.9398 0.4787 0.4787
0.3582 0.3582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20329.09850508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08788979
PAW double counting = 18932.31439319 -18787.85733163
entropy T*S EENTRO = 0.05014418
eigenvalues EBANDS = -2154.14533956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46567852 eV
energy without entropy = -383.51582271 energy(sigma->0) = -383.48239325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7094549E-02 (-0.5023383E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1487427 magnetization
Broyden mixing:
rms(total) = 0.18974E-01 rms(broyden)= 0.18887E-01
rms(prec ) = 0.22901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2194
3.9042 2.4832 1.6987 1.1176 1.1176 1.0143 1.0143 0.8400 0.8012 0.8012
0.3696 0.3696 0.3212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20335.07170096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13478649
PAW double counting = 18924.18524666 -18779.72459992
entropy T*S EENTRO = 0.04921884
eigenvalues EBANDS = -2148.22879477
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47277307 eV
energy without entropy = -383.52199191 energy(sigma->0) = -383.48917935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9723589E-02 (-0.3752582E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1480300 magnetization
Broyden mixing:
rms(total) = 0.15246E-01 rms(broyden)= 0.15200E-01
rms(prec ) = 0.17287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2188
4.1907 2.4795 1.7709 1.3319 1.0462 1.0462 0.9952 0.9952 0.6992 0.6992
0.7414 0.3695 0.3695 0.3290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20341.37554295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17904761
PAW double counting = 18919.98708807 -18775.52498700
entropy T*S EENTRO = 0.04971154
eigenvalues EBANDS = -2141.98088451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48249666 eV
energy without entropy = -383.53220820 energy(sigma->0) = -383.49906717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5339152E-02 (-0.8459572E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1482917 magnetization
Broyden mixing:
rms(total) = 0.11207E-01 rms(broyden)= 0.11199E-01
rms(prec ) = 0.12957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3059
4.6528 2.4294 2.0150 2.0150 1.0504 1.0504 1.0399 1.0399 0.8098 0.8098
0.8054 0.8054 0.3697 0.3697 0.3260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20343.59397691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18255747
PAW double counting = 18917.93590849 -18773.47256232
entropy T*S EENTRO = 0.04977199
eigenvalues EBANDS = -2139.77260511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48783581 eV
energy without entropy = -383.53760780 energy(sigma->0) = -383.50442648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1021479E-01 (-0.1149141E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1484198 magnetization
Broyden mixing:
rms(total) = 0.41926E-02 rms(broyden)= 0.41394E-02
rms(prec ) = 0.51227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3924
5.9224 2.8038 2.3316 1.6807 1.1775 1.1775 1.1055 1.1055 0.8392 0.8392
0.8193 0.7058 0.7058 0.3697 0.3697 0.3258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20346.83064713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18338631
PAW double counting = 18920.34348569 -18775.87950636
entropy T*S EENTRO = 0.05000264
eigenvalues EBANDS = -2136.54784234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49805060 eV
energy without entropy = -383.54805324 energy(sigma->0) = -383.51471815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3933103E-02 (-0.3490032E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1484054 magnetization
Broyden mixing:
rms(total) = 0.35156E-02 rms(broyden)= 0.35112E-02
rms(prec ) = 0.40632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3691
6.1423 2.8265 2.4082 1.3973 1.3973 1.1870 1.0579 1.0579 0.8809 0.8809
0.8632 0.7243 0.7243 0.6605 0.3697 0.3697 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20348.51152676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18481625
PAW double counting = 18918.57834552 -18774.11369007
entropy T*S EENTRO = 0.05000989
eigenvalues EBANDS = -2134.87300912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50198370 eV
energy without entropy = -383.55199359 energy(sigma->0) = -383.51865367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1615573E-02 (-0.8399233E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1483602 magnetization
Broyden mixing:
rms(total) = 0.27255E-02 rms(broyden)= 0.27225E-02
rms(prec ) = 0.32725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4385
6.6805 3.1330 2.4518 1.6179 1.6179 1.2499 1.0813 1.0813 1.0090 1.0090
0.8017 0.8017 0.7543 0.7695 0.7695 0.3697 0.3697 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20348.83902189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18473793
PAW double counting = 18918.94857928 -18774.48405061
entropy T*S EENTRO = 0.04994584
eigenvalues EBANDS = -2134.54686040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50359928 eV
energy without entropy = -383.55354511 energy(sigma->0) = -383.52024789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3589915E-02 (-0.1789688E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1483225 magnetization
Broyden mixing:
rms(total) = 0.17514E-02 rms(broyden)= 0.17498E-02
rms(prec ) = 0.20665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4484
7.0756 3.2457 2.3551 1.7502 1.7502 1.2801 1.0812 1.0812 1.0496 1.0496
0.7790 0.7790 0.8019 0.8019 0.7866 0.7866 0.3697 0.3697 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20349.39916317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18008726
PAW double counting = 18922.15043700 -18777.68580027
entropy T*S EENTRO = 0.04987694
eigenvalues EBANDS = -2133.98569752
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50718919 eV
energy without entropy = -383.55706613 energy(sigma->0) = -383.52381484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1059672E-02 (-0.2489761E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1483462 magnetization
Broyden mixing:
rms(total) = 0.20963E-02 rms(broyden)= 0.20919E-02
rms(prec ) = 0.23708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5284
7.6209 3.6080 2.3946 2.3946 1.6755 1.6755 1.1092 1.1092 1.1176 1.1176
0.8423 0.8423 0.7599 0.7599 0.8443 0.8443 0.7880 0.3697 0.3697 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20349.58128633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17843240
PAW double counting = 18921.85942280 -18777.39451317
entropy T*S EENTRO = 0.04989269
eigenvalues EBANDS = -2133.80326783
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50824886 eV
energy without entropy = -383.55814155 energy(sigma->0) = -383.52487976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1737297E-02 (-0.9955030E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1482569 magnetization
Broyden mixing:
rms(total) = 0.90149E-03 rms(broyden)= 0.89775E-03
rms(prec ) = 0.10295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5517
7.9431 4.2374 2.4770 2.4770 1.6392 1.6392 1.0662 1.0662 1.1470 1.1470
0.8477 0.8477 0.7658 0.7658 0.9833 0.8386 0.8386 0.7934 0.3697 0.3697
0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20349.74842316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17533886
PAW double counting = 18922.15498735 -18777.68992061
entropy T*S EENTRO = 0.04989126
eigenvalues EBANDS = -2133.63493044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50998616 eV
energy without entropy = -383.55987742 energy(sigma->0) = -383.52661658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.3835100E-03 (-0.1532852E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1481877 magnetization
Broyden mixing:
rms(total) = 0.72965E-03 rms(broyden)= 0.72501E-03
rms(prec ) = 0.82233E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5701
8.1916 4.5033 2.5599 2.5599 1.7408 1.7408 1.1069 1.1069 1.1006 1.1006
1.0334 0.8903 0.8903 0.9114 0.9114 0.7707 0.7707 0.7933 0.7933 0.3697
0.3697 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20349.78544847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17498187
PAW double counting = 18922.48695037 -18778.02205836
entropy T*S EENTRO = 0.04989228
eigenvalues EBANDS = -2133.59775794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51036967 eV
energy without entropy = -383.56026195 energy(sigma->0) = -383.52700043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2180892E-03 (-0.7017122E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1481907 magnetization
Broyden mixing:
rms(total) = 0.47121E-03 rms(broyden)= 0.46974E-03
rms(prec ) = 0.53860E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6051
8.3059 4.9695 2.6451 2.6451 1.9453 1.9453 1.2107 1.2107 1.0402 1.0402
1.1820 1.0656 1.0656 0.8608 0.8608 0.7692 0.7692 0.7861 0.7861 0.7487
0.3697 0.3697 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20349.79665790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17429851
PAW double counting = 18922.30452473 -18777.83956798
entropy T*S EENTRO = 0.04992120
eigenvalues EBANDS = -2133.58617691
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51058776 eV
energy without entropy = -383.56050896 energy(sigma->0) = -383.52722816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1826091E-03 (-0.6281478E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1481995 magnetization
Broyden mixing:
rms(total) = 0.40142E-03 rms(broyden)= 0.40125E-03
rms(prec ) = 0.45037E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6038
8.4445 5.1292 2.6743 2.6743 1.9827 1.9827 1.4419 1.0602 1.0602 1.1450
1.1450 1.0832 1.0832 0.8472 0.8472 0.8874 0.8874 0.7665 0.7665 0.7587
0.7587 0.3697 0.3697 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20349.80525535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17409722
PAW double counting = 18922.12694760 -18777.66196718
entropy T*S EENTRO = 0.04992765
eigenvalues EBANDS = -2133.57759090
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51077037 eV
energy without entropy = -383.56069802 energy(sigma->0) = -383.52741292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7548180E-04 (-0.2443339E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1482019 magnetization
Broyden mixing:
rms(total) = 0.25088E-03 rms(broyden)= 0.25043E-03
rms(prec ) = 0.28222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6538
8.5642 5.6390 2.8257 2.8257 2.2334 1.7628 1.7628 1.3307 1.3307 1.0754
1.0754 1.1363 1.1363 0.8642 0.8642 1.0392 0.7671 0.7671 0.8416 0.8416
0.7984 0.7984 0.3697 0.3697 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20349.81502645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17409947
PAW double counting = 18921.95751128 -18777.49256562
entropy T*S EENTRO = 0.04991867
eigenvalues EBANDS = -2133.56785378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51084585 eV
energy without entropy = -383.56076452 energy(sigma->0) = -383.52748541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6441436E-04 (-0.3269109E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1482036 magnetization
Broyden mixing:
rms(total) = 0.17158E-03 rms(broyden)= 0.17061E-03
rms(prec ) = 0.18761E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6393
8.5433 5.8593 2.8434 2.8434 2.1110 1.8622 1.8622 1.3222 1.1255 1.1255
1.1720 1.1720 1.0517 1.0517 0.9954 0.9954 0.8607 0.8607 0.7656 0.7656
0.8019 0.8019 0.7650 0.3697 0.3697 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20349.82440433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17415660
PAW double counting = 18921.92638596 -18777.46148979
entropy T*S EENTRO = 0.04990153
eigenvalues EBANDS = -2133.55853081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51091026 eV
energy without entropy = -383.56081179 energy(sigma->0) = -383.52754411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1523402E-04 (-0.9277681E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1482031 magnetization
Broyden mixing:
rms(total) = 0.13856E-03 rms(broyden)= 0.13842E-03
rms(prec ) = 0.15182E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6652
8.6324 6.1343 3.3414 2.5153 2.5153 1.8742 1.8742 1.3594 1.3594 1.0958
1.0958 1.1582 1.1582 1.2164 1.0799 1.0799 0.8620 0.8620 0.7668 0.7668
0.8081 0.8081 0.7658 0.7658 0.3697 0.3697 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20349.82803917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17413356
PAW double counting = 18921.99243377 -18777.52754740
entropy T*S EENTRO = 0.04990110
eigenvalues EBANDS = -2133.55487793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51092550 eV
energy without entropy = -383.56082660 energy(sigma->0) = -383.52755920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1282981E-04 (-0.6935863E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1482019 magnetization
Broyden mixing:
rms(total) = 0.10344E-03 rms(broyden)= 0.10333E-03
rms(prec ) = 0.11399E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6866
8.7102 6.4033 3.7060 2.4933 2.4933 2.0918 2.0918 1.5396 1.2408 1.2408
1.2215 1.2215 1.0574 1.0574 1.0881 1.0881 0.8621 0.8621 0.7671 0.7671
0.8698 0.8698 0.8159 0.8159 0.7850 0.3697 0.3697 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20349.83192637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17418224
PAW double counting = 18922.00260513 -18777.53771560
entropy T*S EENTRO = 0.04990258
eigenvalues EBANDS = -2133.55105690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51093833 eV
energy without entropy = -383.56084091 energy(sigma->0) = -383.52757252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1190872E-04 (-0.3479427E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1482024 magnetization
Broyden mixing:
rms(total) = 0.95170E-04 rms(broyden)= 0.95130E-04
rms(prec ) = 0.10482E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6869
8.7699 6.6193 3.9569 2.4241 2.4241 1.8371 1.8371 1.6485 1.6485 1.2758
1.2758 1.0771 1.0771 1.1876 1.1876 1.0747 1.0747 0.8622 0.8622 1.0015
0.7669 0.7669 0.8192 0.8192 0.7801 0.7801 0.3697 0.3697 0.3259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20349.83586182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17417405
PAW double counting = 18922.00639610 -18777.54149772
entropy T*S EENTRO = 0.04990071
eigenvalues EBANDS = -2133.54713214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51095024 eV
energy without entropy = -383.56085095 energy(sigma->0) = -383.52758381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4667767E-05 (-0.1943773E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1482024 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.94136499
-Hartree energ DENC = -20349.83740941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17416457
PAW double counting = 18922.00766076 -18777.54275398
entropy T*S EENTRO = 0.04990346
eigenvalues EBANDS = -2133.54559088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51095491 eV
energy without entropy = -383.56085836 energy(sigma->0) = -383.52758939
--------------------------------------------------------------------------------------------------------
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 -57.5886 2 -57.4253 3 -57.9695 4 -57.6518 5 -57.5693
6 -58.0262 7 -93.0708 8 -93.5251 9 -93.0576 10 -92.7924
11 -92.7773 12 -93.1774 13 -93.5789 14 -93.1355 15 -92.8251
16 -92.8008 17 -79.3723 18 -79.7176 19 -80.4319 20 -80.2491
21 -79.5048 22 -79.8111 23 -80.5031 24 -80.2968 25 -71.9823
26 -72.2302 27 -72.2530 28 -71.9423 29 -72.1600 30 -72.3355
31 -41.7040 32 -41.6103 33 -43.4165 34 -41.2220 35 -41.1770
36 -41.2822 37 -41.7669 38 -41.8012 39 -41.7369 40 -44.7547
41 -44.6904 42 -39.7603 43 -39.7338 44 -39.7009 45 -39.7677
46 -39.7241 47 -39.8067 48 -42.9224 49 -42.9385 50 -42.9172
51 -42.9684 52 -41.7689 53 -41.6814 54 -43.5410 55 -41.3785
56 -41.3163 57 -41.4584 58 -41.8210 59 -41.8511 60 -41.8005
61 -44.8271 62 -44.7381 63 -39.9206 64 -39.8460 65 -39.8479
66 -39.8349 67 -39.7472 68 -39.8081 69 -42.9276 70 -42.9354
71 -43.0381 72 -43.0526
E-fermi : -5.1896 XC(G=0): -1.0359 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0647 2.00000
2 -25.0080 2.00000
3 -24.5146 2.00000
4 -24.4528 2.00000
5 -24.1577 2.00000
6 -24.0671 2.00000
7 -23.6484 2.00000
8 -23.5347 2.00000
9 -20.5226 2.00000
10 -20.5115 2.00000
11 -20.3404 2.00000
12 -20.3228 2.00000
13 -19.5553 2.00000
14 -19.5416 2.00000
15 -17.2987 2.00000
16 -17.2302 2.00000
17 -16.8050 2.00000
18 -16.7023 2.00000
19 -16.3988 2.00000
20 -16.2779 2.00000
21 -13.7145 2.00000
22 -13.5952 2.00000
23 -13.3723 2.00000
24 -13.2338 2.00000
25 -12.8104 2.00000
26 -12.7687 2.00000
27 -12.5647 2.00000
28 -12.5122 2.00000
29 -12.2680 2.00000
30 -12.1403 2.00000
31 -11.7070 2.00000
32 -11.6272 2.00000
33 -11.4469 2.00000
34 -11.3571 2.00000
35 -11.3285 2.00000
36 -11.3086 2.00000
37 -10.5645 2.00000
38 -10.5191 2.00000
39 -10.2457 2.00000
40 -10.1780 2.00000
41 -10.0110 2.00000
42 -9.9264 2.00000
43 -9.8559 2.00000
44 -9.7864 2.00000
45 -9.6595 2.00000
46 -9.6338 2.00000
47 -9.5552 2.00000
48 -9.4934 2.00000
49 -9.4558 2.00000
50 -9.3885 2.00000
51 -9.2765 2.00000
52 -9.1775 2.00000
53 -9.1576 2.00000
54 -9.0994 2.00000
55 -9.0839 2.00000
56 -8.9478 2.00000
57 -8.8034 2.00000
58 -8.7218 2.00000
59 -8.6454 2.00000
60 -8.6361 2.00000
61 -8.4756 2.00000
62 -8.4472 2.00000
63 -8.2277 2.00000
64 -8.1927 2.00000
65 -8.1070 2.00000
66 -8.0755 2.00000
67 -7.9303 2.00000
68 -7.9287 2.00000
69 -7.8624 2.00000
70 -7.7933 2.00000
71 -7.5338 2.00000
72 -7.4700 2.00000
73 -7.4310 2.00000
74 -7.3531 2.00000
75 -7.1995 2.00000
76 -7.1051 2.00000
77 -7.0737 2.00000
78 -7.0420 2.00000
79 -6.8775 2.00000
80 -6.8579 2.00000
81 -6.7708 2.00000
82 -6.7336 2.00000
83 -6.7088 2.00000
84 -6.5696 2.00000
85 -6.0990 2.00000
86 -6.0465 2.00000
87 -5.9575 2.00000
88 -5.8979 2.00001
89 -5.3986 2.05841
90 -5.3944 2.05491
91 -5.3489 1.97835
92 -5.3264 1.90832
93 -0.8342 -0.00000
94 -0.7661 -0.00000
95 -0.3726 -0.00000
96 -0.3362 -0.00000
97 -0.2045 -0.00000
98 -0.1084 -0.00000
99 -0.0577 -0.00000
100 -0.0370 -0.00000
101 0.1433 0.00000
102 0.2418 0.00000
103 0.2855 0.00000
104 0.3373 0.00000
105 0.3765 0.00000
106 0.4074 0.00000
107 0.5141 0.00000
108 0.5240 0.00000
109 0.5462 0.00000
110 0.6048 0.00000
111 0.6382 0.00000
112 0.6625 0.00000
113 0.6756 0.00000
114 0.7007 0.00000
115 0.7522 0.00000
116 0.7675 0.00000
117 0.8011 0.00000
118 0.8183 0.00000
119 0.8321 0.00000
120 0.8481 0.00000
121 0.9072 0.00000
122 0.9210 0.00000
123 0.9239 0.00000
124 1.0399 0.00000
125 1.0517 0.00000
126 1.0828 0.00000
127 1.0970 0.00000
128 1.1126 0.00000
129 1.1478 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 0.004
13.537 18.000 0.002 0.004 -0.001 -0.006 -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 -0.006 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
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.246 -3.069 0.101 0.202 -0.036 0.015 0.031 -0.006
-3.069 1.328 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.035 -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 0.005 -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 5044.39610 3706.76460 5241.76780 607.19184 -453.30683 1367.10505
Hartree 7035.93155 5836.63469 7477.27501 508.50387 -380.54013 1321.86117
E(xc) -723.82670 -724.06338 -723.87504 0.27970 -0.29714 -0.09995
Local -14072.12316-11532.38771-14686.07882 -1107.72153 812.16985 -2690.83410
n-local -65.33070 -63.00740 -64.64253 -0.03159 -0.29648 -1.28346
augment 10.97143 10.21047 10.07202 -0.36374 1.46732 -0.05443
Kinetic 2746.09704 2742.07725 2721.51116 -7.67960 20.73897 3.35040
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1216968 -11.0087319 -11.2076557 0.1789616 -0.0644455 0.0446755
in kB -1.9798812 -1.9597712 -1.9951835 0.0318587 -0.0114726 0.0079531
external PRESSURE = -1.9782786 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 -.937E+02 0.296E+02 0.103E+03 -.114E+01 0.136E+01 0.330E+01 -.837E-04 -.180E-04 0.664E-05
0.537E+02 0.182E+03 0.274E+02 -.534E+02 -.179E+03 -.272E+02 -.311E+00 -.304E+01 -.267E+00 -.515E-04 -.535E-04 -.460E-04
0.151E+03 0.112E+03 0.248E+02 -.149E+03 -.109E+03 -.245E+02 -.165E+01 -.258E+01 -.245E+00 -.174E-04 0.266E-04 0.626E-05
-.125E+03 -.285E+02 -.105E+03 0.123E+03 0.287E+02 0.102E+03 0.267E+01 -.170E+00 0.258E+01 0.155E-04 -.658E-04 0.164E-04
0.832E+02 -.549E+02 -.885E+02 -.803E+02 0.543E+02 0.872E+02 -.285E+01 0.579E+00 0.125E+01 0.196E-03 -.853E-04 0.115E-03
0.551E+02 -.148E+03 -.633E+02 -.529E+02 0.147E+03 0.620E+02 -.222E+01 0.166E+01 0.124E+01 0.630E-04 -.772E-04 0.653E-04
0.802E+02 0.546E+02 -.161E+01 -.823E+02 -.564E+02 0.146E-01 0.216E+01 0.182E+01 0.159E+01 -.767E-04 -.198E-04 -.991E-05
0.114E+03 0.230E+02 -.219E+02 -.114E+03 -.259E+02 0.236E+02 0.139E+00 0.287E+01 -.162E+01 -.375E-04 -.652E-04 0.763E-05
-.291E+02 -.159E+03 0.262E+02 0.307E+02 0.162E+03 -.274E+02 -.165E+01 -.244E+01 0.120E+01 -.255E-03 0.144E-03 -.589E-04
-.564E+02 0.945E+02 0.744E+02 0.580E+02 -.955E+02 -.753E+02 -.163E+01 0.971E+00 0.862E+00 0.204E-03 -.241E-03 -.746E-04
0.115E+02 0.162E+03 -.748E+02 -.117E+02 -.164E+03 0.762E+02 0.210E+00 0.218E+01 -.136E+01 -.297E-04 -.238E-03 0.130E-03
-.275E+02 -.486E+02 -.469E+02 0.258E+02 0.513E+02 0.473E+02 0.175E+01 -.278E+01 -.388E+00 0.148E-03 -.199E-03 0.612E-04
-.388E+02 -.875E+02 -.565E+02 0.367E+02 0.871E+02 0.591E+02 0.208E+01 0.415E+00 -.261E+01 -.144E-04 -.720E-04 0.306E-04
-.204E+03 0.101E+03 0.502E+02 0.206E+03 -.103E+03 -.517E+02 -.197E+01 0.222E+01 0.148E+01 -.100E-03 -.122E-03 0.186E-03
0.576E+02 0.973E+02 0.868E+02 -.594E+02 -.977E+02 -.884E+02 0.182E+01 0.369E+00 0.162E+01 0.214E-03 -.922E-05 0.155E-03
0.805E+02 0.108E+03 -.989E+02 -.819E+02 -.108E+03 0.101E+03 0.143E+01 0.216E+00 -.191E+01 0.413E-03 0.443E-04 0.132E-03
-.911E+02 -.651E+02 0.260E+03 0.127E+03 0.624E+02 -.270E+03 -.360E+02 0.269E+01 0.104E+02 -.105E-03 -.613E-04 -.710E-04
0.689E+02 -.557E+02 -.104E+03 -.758E+02 0.528E+02 0.121E+03 0.689E+01 0.290E+01 -.176E+02 -.315E-03 0.136E-04 -.622E-04
0.600E+02 -.111E+03 0.243E+03 -.263E+02 0.102E+03 -.241E+03 -.338E+02 0.883E+01 -.164E+01 -.374E-04 -.110E-03 -.140E-04
0.229E+03 -.228E+03 -.517E+02 -.213E+03 0.261E+03 0.432E+02 -.159E+02 -.332E+02 0.857E+01 -.748E-04 -.132E-03 0.110E-03
-.244E+02 0.247E+02 0.290E+03 0.912E+01 -.535E+02 -.308E+03 0.153E+02 0.288E+02 0.186E+02 0.200E-03 -.124E-03 0.957E-07
-.197E+03 0.455E+02 -.832E+02 0.203E+03 -.437E+02 0.980E+02 -.535E+01 -.179E+01 -.148E+02 0.415E-04 -.391E-03 0.165E-03
-.811E+02 -.117E+03 0.249E+03 0.703E+02 0.843E+02 -.255E+03 0.108E+02 0.327E+02 0.558E+01 0.739E-04 -.102E-03 -.101E-04
-.305E+03 -.171E+03 -.279E+02 0.332E+03 0.157E+03 0.447E+01 -.263E+02 0.139E+02 0.234E+02 -.120E-03 -.119E-03 0.695E-04
-.143E+02 0.488E+02 -.590E+01 0.142E+02 -.504E+02 0.627E+01 0.107E+00 0.163E+01 -.370E+00 -.180E-03 -.189E-03 0.838E-05
0.924E+02 0.410E+02 -.201E+03 -.913E+02 -.562E+02 0.204E+03 -.113E+01 0.153E+02 -.313E+01 -.764E-04 0.264E-04 0.210E-03
-.475E+01 -.120E+03 0.631E+02 -.893E+01 0.121E+03 -.678E+02 0.137E+02 -.158E+00 0.465E+01 0.409E-03 0.699E-04 0.594E-04
-.322E+02 0.126E+03 0.108E+00 0.312E+02 -.126E+03 0.305E+00 0.104E+01 0.651E+00 -.419E+00 0.189E-03 -.572E-04 0.325E-03
-.628E+02 0.773E+02 -.208E+03 0.495E+02 -.825E+02 0.214E+03 0.132E+02 0.526E+01 -.586E+01 -.915E-04 -.859E-04 -.805E-04
-.694E+02 0.181E+03 0.992E+02 0.556E+02 -.182E+03 -.105E+03 0.139E+02 0.123E+01 0.597E+01 0.596E-04 0.146E-03 0.157E-03
0.431E+02 0.278E+02 -.718E+02 -.447E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.257E-04 0.739E-06 0.129E-04
0.825E+01 -.737E+02 -.427E+02 -.712E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.205E-04 -.565E-06 0.117E-04
0.446E+02 -.464E+02 0.773E+02 -.507E+02 0.497E+02 -.813E+02 0.614E+01 -.335E+01 0.395E+01 -.161E-04 -.524E-05 -.154E-04
0.256E+02 0.631E+02 -.495E+02 -.264E+02 -.654E+02 0.543E+02 0.717E+00 0.230E+01 -.482E+01 -.136E-04 -.205E-04 -.965E-06
-.372E+02 0.598E+02 0.337E+02 0.418E+02 -.617E+02 -.357E+02 -.465E+01 0.190E+01 0.197E+01 -.248E-05 -.293E-04 -.184E-04
0.485E+02 0.582E+02 0.411E+02 -.524E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 -.975E-05 -.156E-04 -.149E-04
0.710E+02 0.143E+02 0.469E+02 -.749E+02 -.138E+02 -.505E+02 0.388E+01 -.553E+00 0.367E+01 -.795E-06 0.259E-05 0.201E-05
0.558E+02 0.406E+02 -.475E+02 -.581E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.604E-05 0.983E-05 0.504E-05
0.217E+01 0.677E+02 0.277E+02 0.109E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 -.106E-04 0.108E-04 -.271E-06
0.635E+02 -.603E+02 0.932E+02 -.680E+02 0.643E+02 -.988E+02 0.457E+01 -.402E+01 0.565E+01 -.622E-05 -.132E-04 -.110E-04
0.112E+03 0.364E+00 -.449E+02 -.120E+03 -.224E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 -.353E-04 -.207E-04 0.316E-04
-.135E+02 -.343E+02 0.483E+02 0.145E+02 0.352E+02 -.511E+02 -.102E+01 -.866E+00 0.286E+01 -.209E-04 0.283E-04 -.536E-04
0.699E+01 -.625E+02 -.270E+02 -.705E+01 0.650E+02 0.289E+02 0.615E-01 -.245E+01 -.189E+01 -.302E-04 0.469E-04 0.232E-04
-.154E+02 0.411E+02 -.853E+01 0.169E+02 -.432E+02 0.101E+02 -.148E+01 0.214E+01 -.160E+01 0.789E-04 -.852E-04 0.317E-04
-.809E+01 0.226E+02 0.556E+02 0.821E+01 -.233E+02 -.586E+02 -.119E+00 0.728E+00 0.299E+01 0.317E-04 -.518E-04 -.787E-04
0.251E+02 0.597E+02 -.149E+01 -.271E+02 -.618E+02 0.243E+00 0.195E+01 0.205E+01 0.125E+01 -.159E-04 -.541E-04 -.651E-05
-.180E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.146E+01 -.124E+01 0.313E-04 -.504E-04 0.329E-04
0.853E+02 -.192E+02 -.260E+02 -.920E+02 0.214E+02 0.248E+02 0.674E+01 -.224E+01 0.112E+01 -.808E-04 0.276E-04 0.178E-04
-.192E+02 -.433E+02 -.782E+02 0.226E+02 0.475E+02 0.829E+02 -.337E+01 -.421E+01 -.473E+01 0.271E-04 0.469E-04 0.745E-04
-.436E+02 -.386E+02 0.678E+02 0.484E+02 0.408E+02 -.727E+02 -.479E+01 -.216E+01 0.492E+01 0.123E-03 0.499E-04 -.904E-04
-.334E+01 -.540E+02 -.596E+02 0.449E+01 0.572E+02 0.659E+02 -.115E+01 -.320E+01 -.633E+01 0.609E-04 0.698E-04 0.115E-03
-.199E+02 -.101E+02 -.856E+02 0.193E+02 0.102E+02 0.909E+02 0.549E+00 -.101E+00 -.523E+01 0.512E-06 -.136E-04 0.116E-04
-.931E+02 0.162E+02 -.779E+01 0.980E+02 -.180E+02 0.694E+01 -.489E+01 0.181E+01 0.844E+00 -.746E-05 -.224E-04 -.137E-06
-.357E+02 -.623E+02 0.743E+02 0.386E+02 0.692E+02 -.772E+02 -.299E+01 -.687E+01 0.289E+01 0.229E-04 -.177E-04 -.710E-05
0.154E+02 -.371E+01 -.806E+02 -.155E+02 0.272E+01 0.859E+02 0.355E-01 0.994E+00 -.529E+01 0.353E-04 -.271E-04 0.363E-04
0.442E+02 0.251E+02 0.646E+01 -.474E+02 -.288E+02 -.879E+01 0.325E+01 0.365E+01 0.234E+01 0.673E-04 -.289E-04 0.411E-04
0.414E+02 -.641E+02 -.976E+01 -.435E+02 0.690E+02 0.898E+01 0.214E+01 -.481E+01 0.783E+00 0.340E-04 0.555E-05 0.291E-04
0.113E+02 -.817E+02 0.139E+02 -.114E+02 0.867E+02 -.161E+02 0.167E+00 -.493E+01 0.214E+01 0.108E-04 -.275E-04 0.177E-04
0.448E+01 -.351E+02 -.734E+02 -.425E+01 0.357E+02 0.788E+02 -.229E+00 -.558E+00 -.532E+01 0.100E-04 -.153E-04 0.214E-04
0.623E+02 -.143E+02 -.406E+00 -.671E+02 0.120E+02 -.699E+00 0.474E+01 0.232E+01 0.111E+01 0.262E-04 -.673E-05 0.185E-04
-.353E+02 -.887E+02 0.867E+02 0.374E+02 0.950E+02 -.917E+02 -.206E+01 -.627E+01 0.505E+01 0.102E-04 -.140E-04 -.201E-04
-.369E+02 -.901E+02 -.711E+02 0.372E+02 0.962E+02 0.768E+02 -.341E+00 -.604E+01 -.569E+01 -.130E-04 -.341E-06 0.363E-04
-.458E+02 0.149E+02 0.511E+02 0.466E+02 -.151E+02 -.541E+02 -.723E+00 0.158E+00 0.298E+01 -.450E-05 -.273E-04 0.344E-04
-.707E+02 0.255E+02 -.192E+02 0.731E+02 -.263E+02 0.209E+02 -.243E+01 0.843E+00 -.171E+01 -.541E-04 -.219E-04 0.166E-04
0.379E+02 0.429E+02 -.436E+00 -.405E+02 -.443E+02 0.142E+01 0.263E+01 0.134E+01 -.984E+00 0.569E-04 0.789E-05 0.171E-04
0.764E+01 0.866E+00 0.518E+02 -.818E+01 0.933E+00 -.543E+02 0.542E+00 -.179E+01 0.249E+01 0.438E-04 -.246E-04 0.388E-04
0.385E+02 -.319E+01 -.270E+02 -.408E+02 0.520E+01 0.272E+02 0.231E+01 -.201E+01 -.202E+00 0.118E-03 -.474E-04 0.265E-04
0.191E+02 0.565E+02 -.248E+02 -.202E+02 -.594E+02 0.252E+02 0.110E+01 0.286E+01 -.397E+00 0.836E-04 0.675E-04 -.954E-05
-.276E+02 -.581E+02 -.549E+02 0.289E+02 0.651E+02 0.566E+02 -.131E+01 -.689E+01 -.169E+01 -.300E-04 -.178E-03 -.660E-04
-.752E+02 0.572E+02 -.448E+02 0.810E+02 -.614E+02 0.463E+02 -.569E+01 0.417E+01 -.150E+01 -.140E-03 0.993E-04 -.753E-04
-.699E+02 0.114E+02 0.646E+02 0.750E+02 -.990E+01 -.694E+02 -.515E+01 -.154E+01 0.477E+01 -.390E-04 0.141E-04 0.739E-04
-.347E+02 0.829E+02 -.331E+02 0.366E+02 -.883E+02 0.374E+02 -.195E+01 0.538E+01 -.431E+01 -.124E-04 0.899E-04 -.128E-04
-----------------------------------------------------------------------------------------------
0.393E+02 -.587E+02 -.321E+02 -.135E-12 0.284E-13 -.711E-14 -.393E+02 0.587E+02 0.321E+02 0.836E-03 -.241E-02 0.189E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15255 10.57479 4.64738 0.004431 0.000755 0.000414
7.71153 7.97121 3.91560 -0.001529 -0.002292 0.002991
3.80534 9.14954 3.16659 -0.000916 0.001070 0.000908
19.65332 12.74226 7.54215 0.002548 0.004166 -0.000941
16.75636 11.58822 7.56215 -0.001548 0.000996 0.008909
18.15484 15.48472 7.54103 -0.001637 0.003011 0.000463
7.77065 9.83485 4.02099 -0.013258 -0.005201 -0.008605
4.75113 10.74407 3.43306 0.000261 0.002749 -0.000034
10.51516 10.81856 5.16166 -0.005096 0.015010 -0.000847
13.18962 9.52847 5.17202 0.001172 -0.005551 -0.010470
10.94644 8.47680 7.02786 0.005787 -0.005725 0.009670
18.46855 11.46551 6.82456 0.005773 -0.006406 0.010695
19.58165 14.47521 6.86966 0.010058 0.006338 0.010219
19.37865 8.41348 6.76978 -0.004028 0.002501 0.011303
17.43212 6.38505 5.71303 -0.006280 0.018215 0.012735
17.27717 7.30216 8.63716 0.049987 0.013686 0.036164
8.14855 10.49622 2.55359 0.004592 -0.007372 -0.003971
8.97065 10.23953 5.08439 0.011012 0.002978 0.005622
5.48575 11.25919 2.01810 -0.005052 -0.000774 -0.002810
3.69151 11.96742 3.83737 0.000426 -0.002981 0.004510
18.39775 11.63159 5.18002 -0.008711 0.002905 0.001568
19.06078 9.97083 7.18823 0.002549 0.004484 -0.004407
19.45258 14.26007 5.21263 -0.002372 -0.001855 -0.005989
21.01024 15.30334 7.10368 -0.005830 0.002185 -0.004674
11.55742 9.56077 5.78619 0.005365 0.003263 -0.002254
10.07129 9.23165 8.30904 0.000790 0.003297 0.002569
13.84893 11.12250 5.26431 0.001209 -0.001674 -0.007567
18.01888 7.36918 7.04125 -0.008046 -0.005244 -0.006099
18.33568 7.67881 9.94108 -0.083000 -0.019611 -0.044697
18.48063 5.13055 5.15281 0.017391 -0.022798 -0.000997
5.80448 10.00221 5.52454 0.000378 0.004851 -0.001744
6.38840 11.59147 5.00971 -0.000949 -0.000273 -0.003222
7.38332 10.89886 2.09180 -0.001648 -0.000391 -0.002129
7.55685 7.51068 4.90276 -0.003695 -0.003383 0.003618
8.66306 7.59040 3.51415 -0.000302 -0.001369 0.000899
6.90846 7.62942 3.24488 -0.001979 0.001951 0.000027
3.01016 9.27389 2.41553 -0.000896 0.001049 -0.000698
3.33911 8.79487 4.09930 -0.003922 -0.000078 -0.000341
4.47782 8.35362 2.81231 -0.002902 -0.000892 0.000453
4.93141 11.72270 1.37059 -0.004057 0.000575 0.001131
2.84007 11.71946 4.22819 -0.000368 -0.002179 0.002422
11.00668 11.21869 3.81339 0.001921 0.001028 0.004493
10.48072 11.99592 6.07750 -0.000094 -0.004760 -0.001527
13.91001 8.48043 5.96100 -0.001046 -0.003266 -0.003200
13.25309 9.18177 3.72024 -0.003863 -0.003236 0.002319
10.00229 7.49376 6.42371 0.000171 -0.002428 -0.004330
12.13027 7.79111 7.61700 -0.000107 0.002317 -0.001943
9.12291 9.56159 8.14408 -0.001689 -0.004493 -0.003671
10.55093 9.84071 8.96857 -0.005386 -0.000900 -0.002877
14.53570 11.42186 4.57539 0.001709 -0.004487 -0.003671
14.02267 11.56704 6.16279 -0.006034 0.001533 -0.001660
19.52962 12.77294 8.63842 0.003061 0.000762 -0.000019
20.67560 12.36759 7.35532 0.003149 0.004812 -0.002584
18.76874 12.47786 4.85192 -0.002618 -0.002152 0.001368
16.75952 11.39010 8.64441 0.001338 0.003837 0.004731
16.09586 10.84831 7.08470 0.007918 -0.003696 0.010161
16.32252 12.58705 7.39768 0.001622 -0.004986 0.003058
18.13219 16.49302 7.09953 0.000684 0.001645 0.000692
18.21623 15.59530 8.63513 0.000904 0.002648 -0.000397
17.19289 15.00155 7.31293 -0.003155 0.001259 0.001875
19.69429 15.00756 4.64322 0.002066 0.000064 -0.001522
21.02101 16.00350 7.77376 -0.001289 0.000682 -0.001105
19.72372 8.31194 5.31867 0.003539 0.001127 -0.004217
20.55352 8.00583 7.59217 0.007974 -0.001026 0.002573
16.17870 5.74658 6.20679 -0.003488 0.000504 0.000280
17.18650 7.24254 4.52056 0.000270 0.006719 -0.009824
16.16127 8.28995 8.73328 -0.002022 -0.008286 -0.003438
16.76257 5.91360 8.81504 0.001870 -0.008130 -0.004511
18.53033 8.64962 10.16710 0.008733 0.045159 0.008330
19.14395 7.09691 10.14028 0.047952 -0.030100 0.011898
19.21982 5.35250 4.48953 -0.010209 -0.005086 0.002922
18.76736 4.37479 5.77190 -0.009589 0.012949 -0.018999
-----------------------------------------------------------------------------------
total drift: -0.014810 -0.011602 0.017861
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5109549051 eV
energy without entropy= -383.5608583634 energy(sigma->0) = -383.52758939
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.491 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 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.904
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
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 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 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 2.977 0.005 4.216
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 2.235 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.961 2.242 0.014 3.217
30 0.964 2.232 0.014 3.210
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 0.164
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 0.153
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
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): 725.551
User time (sec): 649.936
System time (sec): 75.614
Elapsed time (sec): 727.939
Maximum memory used (kb): 1305256.
Average memory used (kb): N/A
Minor page faults: 405907
Major page faults: 0
Voluntary context switches: 13504