./iterations/neb0_image02_iter15_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:22:55
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.399 0.261- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.76
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 0.470- 14 1.74 15 1.76 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 0.569 0.576- 5 1.10
56 0.537 0.542 0.472- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.656 0.750 0.310- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.287 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.415 0.582- 16 1.49
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.433 0.678- 29 1.02
70 0.638 0.355 0.676- 29 1.02
71 0.641 0.268 0.299- 30 1.02
72 0.626 0.219 0.385- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.205072690 0.528732960 0.309831850
0.257054360 0.398579710 0.261011280
0.126847900 0.457473960 0.211098920
0.655097940 0.637080960 0.502814990
0.558530460 0.579414100 0.504087120
0.605164680 0.774229240 0.502732210
0.259008160 0.491760130 0.268077330
0.158369900 0.537210280 0.228861870
0.350508910 0.540950940 0.344099450
0.439645120 0.476424510 0.344802960
0.364879160 0.423845120 0.468523230
0.615610030 0.573254940 0.454950790
0.652740550 0.723748500 0.458012610
0.645916810 0.420662520 0.451307750
0.581091470 0.319208190 0.380890350
0.575887010 0.365124990 0.575651220
0.271620880 0.524848770 0.170266260
0.299028740 0.511980940 0.338974870
0.182870720 0.562975340 0.134559300
0.123049310 0.598376710 0.255783950
0.613294290 0.581568560 0.345307040
0.635343240 0.498529600 0.479212710
0.648418750 0.713000680 0.347502280
0.700344190 0.765142970 0.473613070
0.385246020 0.478036200 0.385704530
0.335714870 0.461596100 0.553921330
0.461624860 0.556119180 0.350988830
0.600620610 0.368478410 0.469512460
0.611148450 0.383920120 0.662801850
0.616044600 0.256546890 0.343583600
0.193485040 0.500100400 0.368301990
0.212940910 0.579552110 0.333997920
0.246101600 0.544943490 0.139467400
0.251903590 0.375558040 0.326825670
0.288771320 0.379519440 0.234255080
0.230287300 0.381452380 0.216320070
0.100336910 0.463687240 0.161034340
0.111313450 0.439739970 0.273291370
0.149269820 0.417682690 0.187478320
0.164395990 0.586126730 0.091368300
0.094670630 0.585987170 0.281852310
0.366872060 0.560906860 0.254233770
0.349352960 0.599763640 0.405124200
0.463668330 0.424051930 0.397420340
0.441773630 0.459123770 0.248073370
0.333386380 0.374674510 0.428251350
0.404325870 0.389557450 0.507804380
0.304102960 0.478100820 0.542968830
0.351706570 0.492019910 0.597897680
0.484507870 0.571117900 0.305071520
0.467449960 0.578354660 0.410869390
0.650980490 0.638649340 0.575901890
0.689174670 0.618352560 0.490378620
0.625635760 0.623906390 0.323452910
0.558660510 0.569480810 0.576214080
0.536503040 0.542447130 0.472257370
0.544085650 0.629362130 0.493161060
0.604405990 0.824646410 0.473302620
0.607212700 0.779744150 0.575674240
0.573099390 0.750061560 0.487515580
0.656473990 0.750388580 0.309551210
0.700706500 0.800164150 0.518258340
0.657463300 0.415592130 0.354562090
0.685112930 0.400280150 0.506133750
0.539279920 0.287293430 0.413780550
0.572874090 0.362120630 0.301348630
0.538724770 0.414526040 0.582197170
0.558736520 0.295696070 0.587676280
0.617703360 0.432538490 0.677837870
0.638171720 0.354800680 0.676029020
0.640661970 0.267623360 0.299362820
0.625592780 0.218786140 0.384818390
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)
0.20507269 0.52873296 0.30983185
0.25705436 0.39857971 0.26101128
0.12684790 0.45747396 0.21109892
0.65509794 0.63708096 0.50281499
0.55853046 0.57941410 0.50408712
0.60516468 0.77422924 0.50273221
0.25900816 0.49176013 0.26807733
0.15836990 0.53721028 0.22886187
0.35050891 0.54095094 0.34409945
0.43964512 0.47642451 0.34480296
0.36487916 0.42384512 0.46852323
0.61561003 0.57325494 0.45495079
0.65274055 0.72374850 0.45801261
0.64591681 0.42066252 0.45130775
0.58109147 0.31920819 0.38089035
0.57588701 0.36512499 0.57565122
0.27162088 0.52484877 0.17026626
0.29902874 0.51198094 0.33897487
0.18287072 0.56297534 0.13455930
0.12304931 0.59837671 0.25578395
0.61329429 0.58156856 0.34530704
0.63534324 0.49852960 0.47921271
0.64841875 0.71300068 0.34750228
0.70034419 0.76514297 0.47361307
0.38524602 0.47803620 0.38570453
0.33571487 0.46159610 0.55392133
0.46162486 0.55611918 0.35098883
0.60062061 0.36847841 0.46951246
0.61114845 0.38392012 0.66280185
0.61604460 0.25654689 0.34358360
0.19348504 0.50010040 0.36830199
0.21294091 0.57955211 0.33399792
0.24610160 0.54494349 0.13946740
0.25190359 0.37555804 0.32682567
0.28877132 0.37951944 0.23425508
0.23028730 0.38145238 0.21632007
0.10033691 0.46368724 0.16103434
0.11131345 0.43973997 0.27329137
0.14926982 0.41768269 0.18747832
0.16439599 0.58612673 0.09136830
0.09467063 0.58598717 0.28185231
0.36687206 0.56090686 0.25423377
0.34935296 0.59976364 0.40512420
0.46366833 0.42405193 0.39742034
0.44177363 0.45912377 0.24807337
0.33338638 0.37467451 0.42825135
0.40432587 0.38955745 0.50780438
0.30410296 0.47810082 0.54296883
0.35170657 0.49201991 0.59789768
0.48450787 0.57111790 0.30507152
0.46744996 0.57835466 0.41086939
0.65098049 0.63864934 0.57590189
0.68917467 0.61835256 0.49037862
0.62563576 0.62390639 0.32345291
0.55866051 0.56948081 0.57621408
0.53650304 0.54244713 0.47225737
0.54408565 0.62936213 0.49316106
0.60440599 0.82464641 0.47330262
0.60721270 0.77974415 0.57567424
0.57309939 0.75006156 0.48751558
0.65647399 0.75038858 0.30955121
0.70070650 0.80016415 0.51825834
0.65746330 0.41559213 0.35456209
0.68511293 0.40028015 0.50613375
0.53927992 0.28729343 0.41378055
0.57287409 0.36212063 0.30134863
0.53872477 0.41452604 0.58219717
0.55873652 0.29569607 0.58767628
0.61770336 0.43253849 0.67783787
0.63817172 0.35480068 0.67602902
0.64066197 0.26762336 0.29936282
0.62559278 0.21878614 0.38481839
position of ions in cartesian coordinates (Angst):
6.15218070 10.57465920 4.64747775
7.71163080 7.97159420 3.91516920
3.80543700 9.14947920 3.16648380
19.65293820 12.74161920 7.54222485
16.75591380 11.58828200 7.56130680
18.15494040 15.48458480 7.54098315
7.77024480 9.83520260 4.02115995
4.75109700 10.74420560 3.43292805
10.51526730 10.81901880 5.16149175
13.18935360 9.52849020 5.17204440
10.94637480 8.47690240 7.02784845
18.46830090 11.46509880 6.82426185
19.58221650 14.47497000 6.87018915
19.37750430 8.41325040 6.76961625
17.43274410 6.38416380 5.71335525
17.27661030 7.30249980 8.63476830
8.14862640 10.49697540 2.55399390
8.97086220 10.23961880 5.08462305
5.48612160 11.25950680 2.01838950
3.69147930 11.96753420 3.83675925
18.39882870 11.63137120 5.17960560
19.06029720 9.97059200 7.18819065
19.45256250 14.26001360 5.21253420
21.01032570 15.30285940 7.10419605
11.55738060 9.56072400 5.78556795
10.07144610 9.23192200 8.30881995
13.84874580 11.12238360 5.26483245
18.01861830 7.36956820 7.04268690
18.33445350 7.67840240 9.94202775
18.48133800 5.13093780 5.15375400
5.80455120 10.00200800 5.52452985
6.38822730 11.59104220 5.00996880
7.38304800 10.89886980 2.09201100
7.55710770 7.51116080 4.90238505
8.66313960 7.59038880 3.51382620
6.90861900 7.62904760 3.24480105
3.01010730 9.27374480 2.41551510
3.33940350 8.79479940 4.09937055
4.47809460 8.35365380 2.81217480
4.93187970 11.72253460 1.37052450
2.84011890 11.71974340 4.22778465
11.00616180 11.21813720 3.81350655
10.48058880 11.99527280 6.07686300
13.91004990 8.48103860 5.96130510
13.25320890 9.18247540 3.72110055
10.00159140 7.49349020 6.42377025
12.12977610 7.79114900 7.61706570
9.12308880 9.56201640 8.14453245
10.55119710 9.84039820 8.96846520
14.53523610 11.42235800 4.57607280
14.02349880 11.56709320 6.16304085
19.52941470 12.77298680 8.63852835
20.67524010 12.36705120 7.35567930
18.76907280 12.47812780 4.85179365
16.75981530 11.38961620 8.64321120
16.09509120 10.84894260 7.08386055
16.32256950 12.58724260 7.39741590
18.13217970 16.49292820 7.09953930
18.21638100 15.59488300 8.63511360
17.19298170 15.00123120 7.31273370
19.69421970 15.00777160 4.64326815
21.02119500 16.00328300 7.77387510
19.72389900 8.31184260 5.31843135
20.55338790 8.00560300 7.59200625
16.17839760 5.74586860 6.20670825
17.18622270 7.24241260 4.52022945
16.16174310 8.29052080 8.73295755
16.76209560 5.91392140 8.81514420
18.53110080 8.65076980 10.16756805
19.14515160 7.09601360 10.14043530
19.21985910 5.35246720 4.49044230
18.76778340 4.37572280 5.77227585
--------------------------------------------------------------------------------------------------------
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) : 0.1448082E+04 (-0.4419349E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -19512.18749858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78285955
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00867294
eigenvalues EBANDS = -1103.17237519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.08203098 eV
energy without entropy = 1448.07335803 energy(sigma->0) = 1448.07913999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223611E+04 (-0.1146971E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -19512.18749858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78285955
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05708897
eigenvalues EBANDS = -2326.83136716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.47145503 eV
energy without entropy = 224.41436606 energy(sigma->0) = 224.45242538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5873309E+03 (-0.5842000E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -19512.18749858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78285955
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03529007
eigenvalues EBANDS = -2914.14046146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.85943816 eV
energy without entropy = -362.89472824 energy(sigma->0) = -362.87120152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7060371E+02 (-0.7036661E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -19512.18749858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78285955
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03933590
eigenvalues EBANDS = -2984.74822185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46315273 eV
energy without entropy = -433.50248863 energy(sigma->0) = -433.47626469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1584050E+01 (-0.1581460E+01)
number of electron 184.0000036 magnetization
augmentation part 8.2860494 magnetization
Broyden mixing:
rms(total) = 0.42612E+01 rms(broyden)= 0.42587E+01
rms(prec ) = 0.44213E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -19512.18749858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78285955
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03954440
eigenvalues EBANDS = -2986.33248069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.04720306 eV
energy without entropy = -435.08674746 energy(sigma->0) = -435.06038453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596127E+02 (-0.1480097E+02)
number of electron 184.0000032 magnetization
augmentation part 6.3919046 magnetization
Broyden mixing:
rms(total) = 0.20792E+01 rms(broyden)= 0.20785E+01
rms(prec ) = 0.21176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -19940.90953911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.09177950
PAW double counting = 10122.93931857 -9977.44803744
entropy T*S EENTRO = 0.05023037
eigenvalues EBANDS = -2531.85180635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08592878 eV
energy without entropy = -389.13615915 energy(sigma->0) = -389.10267224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3468757E+01 (-0.1335068E+01)
number of electron 184.0000031 magnetization
augmentation part 6.1007117 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
1.2893 1.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -20083.69990329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.30236858
PAW double counting = 15015.63308060 -14870.86323843
entropy T*S EENTRO = 0.03248239
eigenvalues EBANDS = -2393.06408742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61717189 eV
energy without entropy = -385.64965428 energy(sigma->0) = -385.62799935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1478312E+01 (-0.2014593E+00)
number of electron 184.0000032 magnetization
augmentation part 6.1958660 magnetization
Broyden mixing:
rms(total) = 0.42865E+00 rms(broyden)= 0.42858E+00
rms(prec ) = 0.44788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.2697 1.0738 1.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -20157.11234203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.30631314
PAW double counting = 17243.97164141 -17099.41317016
entropy T*S EENTRO = 0.04934548
eigenvalues EBANDS = -2321.98277331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13885980 eV
energy without entropy = -384.18820528 energy(sigma->0) = -384.15530829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5508088E+00 (-0.9476660E-01)
number of electron 184.0000030 magnetization
augmentation part 6.1680767 magnetization
Broyden mixing:
rms(total) = 0.11946E+00 rms(broyden)= 0.11928E+00
rms(prec ) = 0.13924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3131
2.3227 1.0575 1.0575 0.8146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -20239.70402869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47951942
PAW double counting = 18918.26696069 -18774.01423843
entropy T*S EENTRO = 0.04042266
eigenvalues EBANDS = -2242.69881226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58805095 eV
energy without entropy = -383.62847361 energy(sigma->0) = -383.60152517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5529223E-01 (-0.3172738E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1565459 magnetization
Broyden mixing:
rms(total) = 0.12000E+00 rms(broyden)= 0.11980E+00
rms(prec ) = 0.13822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
2.2884 1.1886 0.9268 0.9268 0.4226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -20257.37901173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.98959737
PAW double counting = 19008.04001495 -18863.76567246
entropy T*S EENTRO = 0.04978174
eigenvalues EBANDS = -2225.50959427
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53275873 eV
energy without entropy = -383.58254046 energy(sigma->0) = -383.54935264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2947674E-01 (-0.8726402E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1575983 magnetization
Broyden mixing:
rms(total) = 0.78773E-01 rms(broyden)= 0.78510E-01
rms(prec ) = 0.94981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1407
2.2382 1.3950 1.0470 1.0470 0.8136 0.3034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -20263.80904403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07032006
PAW double counting = 18989.40282086 -18845.09676047
entropy T*S EENTRO = 0.05222771
eigenvalues EBANDS = -2219.16497178
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50328198 eV
energy without entropy = -383.55550969 energy(sigma->0) = -383.52069122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1981296E-01 (-0.3101675E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1577283 magnetization
Broyden mixing:
rms(total) = 0.86828E-01 rms(broyden)= 0.86649E-01
rms(prec ) = 0.10090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0861
2.1386 1.7591 1.0629 1.0629 0.6237 0.6237 0.3318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -20278.37282698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32350480
PAW double counting = 18984.17922436 -18839.81994352
entropy T*S EENTRO = 0.05348563
eigenvalues EBANDS = -2204.88903899
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48346903 eV
energy without entropy = -383.53695466 energy(sigma->0) = -383.50129757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1157827E-01 (-0.9674635E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1541133 magnetization
Broyden mixing:
rms(total) = 0.59378E-01 rms(broyden)= 0.59092E-01
rms(prec ) = 0.72426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1460
2.3147 2.3147 1.1141 1.1141 0.8885 0.5574 0.5574 0.3070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -20286.58966183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47621590
PAW double counting = 18978.16071840 -18833.78213872
entropy T*S EENTRO = 0.05052173
eigenvalues EBANDS = -2196.82967190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47189076 eV
energy without entropy = -383.52241248 energy(sigma->0) = -383.48873133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1614850E-01 (-0.1361351E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1522801 magnetization
Broyden mixing:
rms(total) = 0.23728E-01 rms(broyden)= 0.23612E-01
rms(prec ) = 0.35325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1706
2.6185 2.6185 1.1055 1.1055 0.9478 0.7635 0.5339 0.5339 0.3081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -20305.33660671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78769548
PAW double counting = 18967.73499979 -18823.31181808
entropy T*S EENTRO = 0.05066828
eigenvalues EBANDS = -2178.42280669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45574226 eV
energy without entropy = -383.50641054 energy(sigma->0) = -383.47263168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9399335E-03 (-0.1101812E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1500114 magnetization
Broyden mixing:
rms(total) = 0.21653E-01 rms(broyden)= 0.21587E-01
rms(prec ) = 0.29190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
2.9748 2.5494 1.1413 1.1413 0.9751 0.9751 0.5252 0.5252 0.5463 0.3082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -20318.49546398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98642227
PAW double counting = 18956.64216850 -18812.19709309
entropy T*S EENTRO = 0.04925270
eigenvalues EBANDS = -2165.48221440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45480233 eV
energy without entropy = -383.50405503 energy(sigma->0) = -383.47121989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4953988E-02 (-0.4425776E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1487663 magnetization
Broyden mixing:
rms(total) = 0.14774E-01 rms(broyden)= 0.14730E-01
rms(prec ) = 0.21263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1844
3.3510 2.5153 1.2130 1.2130 1.0364 0.9481 0.9481 0.5197 0.5197 0.3085
0.4554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -20326.12330136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06709611
PAW double counting = 18942.70969102 -18798.25673209
entropy T*S EENTRO = 0.04994670
eigenvalues EBANDS = -2157.94858237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45975631 eV
energy without entropy = -383.50970301 energy(sigma->0) = -383.47640521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9225775E-02 (-0.2105913E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1491885 magnetization
Broyden mixing:
rms(total) = 0.15681E-01 rms(broyden)= 0.15642E-01
rms(prec ) = 0.19495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3216
4.3153 2.4744 2.1669 1.1312 1.1312 0.9973 0.9973 0.8474 0.5245 0.5245
0.3088 0.4406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -20334.36163785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12422362
PAW double counting = 18923.44397885 -18778.98114890
entropy T*S EENTRO = 0.04960166
eigenvalues EBANDS = -2149.78612514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46898209 eV
energy without entropy = -383.51858375 energy(sigma->0) = -383.48551597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1241747E-01 (-0.3950747E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1487513 magnetization
Broyden mixing:
rms(total) = 0.75078E-02 rms(broyden)= 0.75003E-02
rms(prec ) = 0.94647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3829
5.2212 2.5805 2.3194 1.1839 1.1036 1.1036 0.9165 0.8761 0.8761 0.5221
0.5221 0.3087 0.4436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -20344.11098614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19007529
PAW double counting = 18912.10653236 -18767.64153661
entropy T*S EENTRO = 0.04983028
eigenvalues EBANDS = -2140.11744040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48139956 eV
energy without entropy = -383.53122984 energy(sigma->0) = -383.49800965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7140291E-02 (-0.1644320E-03)
number of electron 184.0000031 magnetization
augmentation part 6.1487331 magnetization
Broyden mixing:
rms(total) = 0.55538E-02 rms(broyden)= 0.55463E-02
rms(prec ) = 0.67716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3412
5.3134 2.5396 2.4008 1.2049 1.1186 1.1186 0.9533 0.9533 0.8566 0.5230
0.5230 0.3088 0.4379 0.5256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -20347.20532791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19821304
PAW double counting = 18908.90626416 -18764.44089756
entropy T*S EENTRO = 0.04973378
eigenvalues EBANDS = -2137.03865104
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48853985 eV
energy without entropy = -383.53827364 energy(sigma->0) = -383.50511778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5053405E-02 (-0.3534087E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1481405 magnetization
Broyden mixing:
rms(total) = 0.48569E-02 rms(broyden)= 0.48470E-02
rms(prec ) = 0.58443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4227
5.8363 2.8513 2.4629 1.4494 1.2547 1.2547 0.9875 0.9875 0.8492 0.8492
0.7616 0.5228 0.5228 0.3087 0.4420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -20347.90897131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19572982
PAW double counting = 18915.06843108 -18770.60436523
entropy T*S EENTRO = 0.04969373
eigenvalues EBANDS = -2136.33623701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49359326 eV
energy without entropy = -383.54328698 energy(sigma->0) = -383.51015783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7857778E-02 (-0.4678039E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1480310 magnetization
Broyden mixing:
rms(total) = 0.49582E-02 rms(broyden)= 0.49530E-02
rms(prec ) = 0.55843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
6.4408 3.1291 2.2937 2.1916 1.1773 1.1773 0.9240 0.9240 0.9367 0.9367
0.8235 0.7558 0.5228 0.5228 0.3087 0.4428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -20349.49665564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18938912
PAW double counting = 18922.95574758 -18778.49211911
entropy T*S EENTRO = 0.04984376
eigenvalues EBANDS = -2134.74978242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50145103 eV
energy without entropy = -383.55129479 energy(sigma->0) = -383.51806562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.3795300E-02 (-0.2100501E-04)
number of electron 184.0000031 magnetization
augmentation part 6.1482433 magnetization
Broyden mixing:
rms(total) = 0.16019E-02 rms(broyden)= 0.15774E-02
rms(prec ) = 0.20371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5172
7.2447 3.4455 2.3237 2.3237 1.1575 1.1575 0.9795 0.9795 0.9474 0.9474
0.8471 0.8471 0.7944 0.5229 0.5229 0.3087 0.4427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -20350.08542892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18252711
PAW double counting = 18924.92240900 -18780.45743291
entropy T*S EENTRO = 0.04979075
eigenvalues EBANDS = -2134.15923703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50524633 eV
energy without entropy = -383.55503709 energy(sigma->0) = -383.52184325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1845363E-02 (-0.6639799E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1481108 magnetization
Broyden mixing:
rms(total) = 0.11824E-02 rms(broyden)= 0.11820E-02
rms(prec ) = 0.14928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5346
7.4240 3.6624 2.3013 2.3013 1.1099 1.1099 1.3039 1.1442 0.9184 0.9184
1.0022 1.0022 0.8141 0.8141 0.5229 0.5229 0.3087 0.4427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -20350.40143634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18078525
PAW double counting = 18925.81374282 -18781.34870689
entropy T*S EENTRO = 0.04979775
eigenvalues EBANDS = -2133.84339995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50709170 eV
energy without entropy = -383.55688945 energy(sigma->0) = -383.52369095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1461297E-02 (-0.5907986E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1479854 magnetization
Broyden mixing:
rms(total) = 0.80884E-03 rms(broyden)= 0.80808E-03
rms(prec ) = 0.10283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6313
7.9531 4.5163 2.5724 2.5724 1.7955 1.2019 1.2019 0.9895 0.9895 0.9945
0.9945 0.8319 0.8319 0.8763 0.8763 0.5229 0.5229 0.3087 0.4427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -20350.49220195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17858044
PAW double counting = 18925.58210297 -18781.11707747
entropy T*S EENTRO = 0.04976989
eigenvalues EBANDS = -2133.75185256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50855299 eV
energy without entropy = -383.55832289 energy(sigma->0) = -383.52514296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1288659E-02 (-0.7112757E-05)
number of electron 184.0000031 magnetization
augmentation part 6.1479664 magnetization
Broyden mixing:
rms(total) = 0.69607E-03 rms(broyden)= 0.69582E-03
rms(prec ) = 0.79173E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6339
8.0727 4.7929 2.5997 2.5997 1.6124 1.6124 1.0495 1.0495 1.1880 1.0416
1.0416 0.8376 0.8594 0.8594 0.8323 0.8323 0.5229 0.5229 0.3087 0.4427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -20350.55603662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17566014
PAW double counting = 18924.83804508 -18780.37287017
entropy T*S EENTRO = 0.04978052
eigenvalues EBANDS = -2133.68654628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50984165 eV
energy without entropy = -383.55962218 energy(sigma->0) = -383.52643516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2316880E-03 (-0.6535248E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1479990 magnetization
Broyden mixing:
rms(total) = 0.34609E-03 rms(broyden)= 0.34540E-03
rms(prec ) = 0.42977E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6694
8.3262 5.0816 2.6666 2.6666 1.7726 1.7726 1.2900 1.2900 1.0344 1.0344
1.0090 1.0090 0.8687 0.8475 0.8475 0.8720 0.8720 0.5229 0.5229 0.3087
0.4427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -20350.59478084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17575617
PAW double counting = 18924.38692593 -18779.92175439
entropy T*S EENTRO = 0.04978030
eigenvalues EBANDS = -2133.64812619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51007334 eV
energy without entropy = -383.55985364 energy(sigma->0) = -383.52666677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2357176E-03 (-0.9165154E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1480448 magnetization
Broyden mixing:
rms(total) = 0.27012E-03 rms(broyden)= 0.26966E-03
rms(prec ) = 0.31098E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6753
8.4516 5.3882 2.8309 2.5092 1.9369 1.6715 1.6715 1.0574 1.0574 1.2242
1.0755 1.0755 0.8911 0.8911 0.8422 0.8422 0.8215 0.8215 0.5229 0.5229
0.3087 0.4427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -20350.62717259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17539531
PAW double counting = 18923.70623344 -18779.24113882
entropy T*S EENTRO = 0.04978222
eigenvalues EBANDS = -2133.61553429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51030906 eV
energy without entropy = -383.56009128 energy(sigma->0) = -383.52690313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6727404E-04 (-0.2863535E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1480546 magnetization
Broyden mixing:
rms(total) = 0.28930E-03 rms(broyden)= 0.28907E-03
rms(prec ) = 0.32408E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7030
8.5301 5.7194 3.0747 2.4293 2.0798 2.0798 1.4760 1.2449 1.2449 1.2827
1.0355 1.0355 0.9159 0.9159 0.8465 0.8465 0.8846 0.8846 0.8438 0.5229
0.5229 0.3087 0.4427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -20350.64032928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17559807
PAW double counting = 18923.95707253 -18779.49200202
entropy T*S EENTRO = 0.04978314
eigenvalues EBANDS = -2133.60262443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51037633 eV
energy without entropy = -383.56015947 energy(sigma->0) = -383.52697071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6584094E-04 (-0.3016637E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1480288 magnetization
Broyden mixing:
rms(total) = 0.16325E-03 rms(broyden)= 0.16315E-03
rms(prec ) = 0.18664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7106
8.6265 5.9718 3.4999 2.4960 2.2752 1.8123 1.4201 1.4201 1.2316 1.2316
1.0416 1.0416 0.9998 0.9998 0.8476 0.8476 0.8774 0.8774 0.8691 0.8691
0.5229 0.5229 0.3087 0.4427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -20350.64818277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17570198
PAW double counting = 18924.19008382 -18779.72505261
entropy T*S EENTRO = 0.04977906
eigenvalues EBANDS = -2133.59489732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51044217 eV
energy without entropy = -383.56022123 energy(sigma->0) = -383.52703519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2438840E-04 (-0.1280471E-06)
number of electron 184.0000031 magnetization
augmentation part 6.1480242 magnetization
Broyden mixing:
rms(total) = 0.82402E-04 rms(broyden)= 0.82228E-04
rms(prec ) = 0.10027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7150
8.6906 6.1192 3.6801 2.4366 2.4366 1.5922 1.5922 1.5348 1.5348 1.0348
1.0348 1.1154 1.1154 0.3087 0.5229 0.5229 0.4427 0.8937 0.8937 0.8487
0.8487 0.9591 0.9591 0.9208 0.8377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -20350.65717464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17576973
PAW double counting = 18923.91983366 -18779.45478381
entropy T*S EENTRO = 0.04978169
eigenvalues EBANDS = -2133.58601887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51046656 eV
energy without entropy = -383.56024825 energy(sigma->0) = -383.52706046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1740157E-04 (-0.7157841E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1480212 magnetization
Broyden mixing:
rms(total) = 0.86437E-04 rms(broyden)= 0.86155E-04
rms(prec ) = 0.98982E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7384
8.7077 6.4357 4.1782 2.5644 2.5644 1.7749 1.7749 1.3782 1.3782 1.0485
1.0485 1.1233 1.1233 0.3087 0.5229 0.5229 0.4427 1.1605 0.8513 0.8513
0.9920 0.9920 0.8727 0.8727 0.8538 0.8538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -20350.66272846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17583751
PAW double counting = 18923.96704665 -18779.50197635
entropy T*S EENTRO = 0.04978080
eigenvalues EBANDS = -2133.58056978
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51048396 eV
energy without entropy = -383.56026477 energy(sigma->0) = -383.52707756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1382293E-04 (-0.4843360E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1480244 magnetization
Broyden mixing:
rms(total) = 0.58323E-04 rms(broyden)= 0.58272E-04
rms(prec ) = 0.65441E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7518
8.7356 6.7297 4.3377 2.7656 2.4839 1.9353 1.4246 1.4246 1.5536 1.5536
1.0579 1.0579 1.2170 1.0794 1.0794 0.3087 0.5229 0.5229 0.4427 0.8447
0.8447 0.9146 0.9146 0.9126 0.9126 0.8894 0.8319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -20350.66607432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17578494
PAW double counting = 18924.03903026 -18779.57396010
entropy T*S EENTRO = 0.04978180
eigenvalues EBANDS = -2133.57718603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51049779 eV
energy without entropy = -383.56027958 energy(sigma->0) = -383.52709172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6423892E-05 (-0.2568459E-07)
number of electron 184.0000031 magnetization
augmentation part 6.1480244 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.80042007
-Hartree energ DENC = -20350.66713378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17574221
PAW double counting = 18924.12328120 -18779.65822217
entropy T*S EENTRO = 0.04978097
eigenvalues EBANDS = -2133.57607831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51050421 eV
energy without entropy = -383.56028519 energy(sigma->0) = -383.52709787
--------------------------------------------------------------------------------------------------------
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 -57.5898 2 -57.4253 3 -57.9706 4 -57.6514 5 -57.5685
6 -58.0256 7 -93.0715 8 -93.5263 9 -93.0562 10 -92.7912
11 -92.7785 12 -93.1766 13 -93.5791 14 -93.1361 15 -92.8287
16 -92.7982 17 -79.3719 18 -79.7154 19 -80.4339 20 -80.2506
21 -79.5028 22 -79.8117 23 -80.4994 24 -80.3002 25 -71.9825
26 -72.2310 27 -72.2540 28 -71.9456 29 -72.1621 30 -72.3321
31 -41.7071 32 -41.6134 33 -43.4154 34 -41.2220 35 -41.1761
36 -41.2824 37 -41.7674 38 -41.8016 39 -41.7374 40 -44.7571
41 -44.6923 42 -39.7643 43 -39.7408 44 -39.7016 45 -39.7727
46 -39.7212 47 -39.8094 48 -42.9242 49 -42.9416 50 -42.9189
51 -42.9689 52 -41.7682 53 -41.6814 54 -43.5382 55 -41.3803
56 -41.3178 57 -41.4597 58 -41.8200 59 -41.8501 60 -41.7987
61 -44.8224 62 -44.7422 63 -39.9198 64 -39.8385 65 -39.8464
66 -39.8309 67 -39.7450 68 -39.8038 69 -42.9076 70 -42.9123
71 -43.0426 72 -43.0598
E-fermi : -5.1905 XC(G=0): -1.0366 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0624 2.00000
2 -25.0105 2.00000
3 -24.5163 2.00000
4 -24.4548 2.00000
5 -24.1571 2.00000
6 -24.0653 2.00000
7 -23.6480 2.00000
8 -23.5330 2.00000
9 -20.5247 2.00000
10 -20.5131 2.00000
11 -20.3304 2.00000
12 -20.3248 2.00000
13 -19.5619 2.00000
14 -19.5422 2.00000
15 -17.2977 2.00000
16 -17.2316 2.00000
17 -16.8048 2.00000
18 -16.7034 2.00000
19 -16.3992 2.00000
20 -16.2789 2.00000
21 -13.7142 2.00000
22 -13.5967 2.00000
23 -13.3724 2.00000
24 -13.2344 2.00000
25 -12.8120 2.00000
26 -12.7696 2.00000
27 -12.5650 2.00000
28 -12.5142 2.00000
29 -12.2679 2.00000
30 -12.1408 2.00000
31 -11.7051 2.00000
32 -11.6275 2.00000
33 -11.4509 2.00000
34 -11.3572 2.00000
35 -11.3091 2.00000
36 -11.3078 2.00000
37 -10.5644 2.00000
38 -10.5206 2.00000
39 -10.2458 2.00000
40 -10.1794 2.00000
41 -10.0104 2.00000
42 -9.9273 2.00000
43 -9.8550 2.00000
44 -9.7873 2.00000
45 -9.6622 2.00000
46 -9.6343 2.00000
47 -9.5561 2.00000
48 -9.4947 2.00000
49 -9.4563 2.00000
50 -9.3905 2.00000
51 -9.2762 2.00000
52 -9.1769 2.00000
53 -9.1576 2.00000
54 -9.0998 2.00000
55 -9.0843 2.00000
56 -8.9491 2.00000
57 -8.8030 2.00000
58 -8.7228 2.00000
59 -8.6458 2.00000
60 -8.6352 2.00000
61 -8.4759 2.00000
62 -8.4479 2.00000
63 -8.2271 2.00000
64 -8.1922 2.00000
65 -8.1069 2.00000
66 -8.0769 2.00000
67 -7.9313 2.00000
68 -7.9293 2.00000
69 -7.8603 2.00000
70 -7.7948 2.00000
71 -7.5352 2.00000
72 -7.4714 2.00000
73 -7.4307 2.00000
74 -7.3544 2.00000
75 -7.1969 2.00000
76 -7.1054 2.00000
77 -7.0747 2.00000
78 -7.0432 2.00000
79 -6.8763 2.00000
80 -6.8588 2.00000
81 -6.7692 2.00000
82 -6.7351 2.00000
83 -6.7090 2.00000
84 -6.5694 2.00000
85 -6.0991 2.00000
86 -6.0459 2.00000
87 -5.9582 2.00000
88 -5.8991 2.00001
89 -5.3996 2.05844
90 -5.3921 2.05179
91 -5.3512 1.98189
92 -5.3272 1.90787
93 -0.8343 -0.00000
94 -0.7668 -0.00000
95 -0.3733 -0.00000
96 -0.3362 -0.00000
97 -0.2048 -0.00000
98 -0.1084 -0.00000
99 -0.0583 -0.00000
100 -0.0375 -0.00000
101 0.1426 0.00000
102 0.2416 0.00000
103 0.2852 0.00000
104 0.3368 0.00000
105 0.3764 0.00000
106 0.4072 0.00000
107 0.5144 0.00000
108 0.5237 0.00000
109 0.5458 0.00000
110 0.6039 0.00000
111 0.6378 0.00000
112 0.6623 0.00000
113 0.6755 0.00000
114 0.7002 0.00000
115 0.7517 0.00000
116 0.7670 0.00000
117 0.8005 0.00000
118 0.8181 0.00000
119 0.8317 0.00000
120 0.8477 0.00000
121 0.9067 0.00000
122 0.9207 0.00000
123 0.9230 0.00000
124 1.0397 0.00000
125 1.0511 0.00000
126 1.0828 0.00000
127 1.0968 0.00000
128 1.1124 0.00000
129 1.1477 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.248 -3.070 0.101 0.203 -0.035 0.015 0.032 -0.006
-3.070 1.328 -0.076 -0.160 0.034 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.035 0.034 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -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 5045.18499 3707.01565 5241.58687 607.15353 -453.65104 1366.44453
Hartree 7036.52609 5836.92229 7477.22115 508.42691 -380.75558 1321.87779
E(xc) -723.82829 -724.06519 -723.87800 0.28218 -0.29705 -0.09427
Local -14073.52369-11532.99653-14685.80188 -1107.53131 812.69808 -2690.26264
n-local -65.30608 -62.99208 -64.62847 -0.07546 -0.29998 -1.39012
augment 10.97010 10.21061 10.07028 -0.36299 1.46823 -0.04760
Kinetic 2746.08666 2742.10587 2721.51980 -7.71866 20.76658 3.38802
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1274618 -11.0366240 -11.1475116 0.1742158 -0.0707611 -0.0842778
in kB -1.9809074 -1.9647365 -1.9844767 0.0310139 -0.0125969 -0.0150031
external PRESSURE = -1.9767069 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 -.309E+02 -.107E+03 -.938E+02 0.296E+02 0.103E+03 -.114E+01 0.136E+01 0.330E+01 -.232E-04 -.207E-04 0.528E-04
0.536E+02 0.182E+03 0.275E+02 -.533E+02 -.179E+03 -.272E+02 -.312E+00 -.304E+01 -.261E+00 0.970E-05 -.240E-04 0.568E-05
0.151E+03 0.112E+03 0.248E+02 -.149E+03 -.109E+03 -.245E+02 -.165E+01 -.258E+01 -.245E+00 -.201E-04 0.982E-05 0.135E-04
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0.832E+02 -.549E+02 -.884E+02 -.804E+02 0.543E+02 0.871E+02 -.284E+01 0.578E+00 0.125E+01 0.122E-03 -.450E-04 0.635E-04
0.551E+02 -.148E+03 -.632E+02 -.529E+02 0.147E+03 0.620E+02 -.222E+01 0.166E+01 0.125E+01 0.220E-04 -.507E-04 0.703E-04
0.802E+02 0.546E+02 -.169E+01 -.823E+02 -.564E+02 0.828E-01 0.218E+01 0.182E+01 0.160E+01 0.355E-04 -.956E-05 0.505E-04
0.114E+03 0.230E+02 -.219E+02 -.114E+03 -.259E+02 0.236E+02 0.139E+00 0.286E+01 -.161E+01 0.566E-06 -.404E-04 0.320E-04
-.291E+02 -.159E+03 0.262E+02 0.307E+02 0.162E+03 -.274E+02 -.164E+01 -.247E+01 0.120E+01 -.180E-03 -.599E-05 0.599E-05
-.564E+02 0.946E+02 0.744E+02 0.580E+02 -.955E+02 -.753E+02 -.162E+01 0.975E+00 0.879E+00 -.341E-04 -.261E-03 -.418E-04
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-.388E+02 -.874E+02 -.565E+02 0.368E+02 0.870E+02 0.591E+02 0.206E+01 0.401E+00 -.263E+01 0.159E-04 -.680E-04 0.163E-04
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0.576E+02 0.972E+02 0.867E+02 -.594E+02 -.976E+02 -.883E+02 0.180E+01 0.441E+00 0.165E+01 0.173E-03 -.754E-04 0.464E-04
0.806E+02 0.108E+03 -.993E+02 -.819E+02 -.108E+03 0.101E+03 0.143E+01 0.213E+00 -.176E+01 0.144E-03 -.959E-05 -.751E-04
-.911E+02 -.652E+02 0.260E+03 0.127E+03 0.626E+02 -.270E+03 -.360E+02 0.265E+01 0.104E+02 0.281E-05 -.583E-04 -.200E-04
0.690E+02 -.557E+02 -.104E+03 -.759E+02 0.527E+02 0.121E+03 0.688E+01 0.292E+01 -.176E+02 -.850E-04 -.514E-04 0.501E-04
0.600E+02 -.111E+03 0.243E+03 -.262E+02 0.102E+03 -.241E+03 -.338E+02 0.881E+01 -.166E+01 -.138E-04 -.857E-04 -.197E-04
0.229E+03 -.228E+03 -.517E+02 -.213E+03 0.261E+03 0.431E+02 -.158E+02 -.332E+02 0.859E+01 -.400E-04 -.134E-03 0.130E-03
-.246E+02 0.248E+02 0.290E+03 0.940E+01 -.535E+02 -.308E+03 0.152E+02 0.288E+02 0.186E+02 0.164E-03 -.910E-04 -.452E-04
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-.305E+03 -.171E+03 -.279E+02 0.332E+03 0.157E+03 0.454E+01 -.263E+02 0.139E+02 0.234E+02 -.618E-04 -.111E-03 0.436E-04
-.143E+02 0.489E+02 -.585E+01 0.141E+02 -.505E+02 0.621E+01 0.121E+00 0.164E+01 -.351E+00 -.152E-03 -.115E-03 0.311E-04
0.924E+02 0.409E+02 -.201E+03 -.913E+02 -.562E+02 0.204E+03 -.113E+01 0.153E+02 -.311E+01 -.406E-04 0.327E-04 0.546E-04
-.471E+01 -.120E+03 0.631E+02 -.898E+01 0.120E+03 -.677E+02 0.137E+02 -.135E+00 0.464E+01 0.150E-03 -.305E-04 0.349E-04
-.323E+02 0.126E+03 0.279E+00 0.312E+02 -.126E+03 0.574E-01 0.103E+01 0.661E+00 -.410E+00 0.123E-03 -.829E-04 0.335E-05
-.627E+02 0.773E+02 -.209E+03 0.493E+02 -.826E+02 0.214E+03 0.133E+02 0.530E+01 -.591E+01 0.388E-04 -.275E-04 -.149E-03
-.695E+02 0.181E+03 0.992E+02 0.556E+02 -.182E+03 -.105E+03 0.139E+02 0.124E+01 0.597E+01 0.310E-05 0.111E-03 0.789E-04
0.431E+02 0.278E+02 -.719E+02 -.447E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.109E-04 0.240E-06 0.186E-04
0.825E+01 -.737E+02 -.428E+02 -.712E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.612E-05 -.507E-05 0.175E-04
0.446E+02 -.463E+02 0.774E+02 -.507E+02 0.496E+02 -.813E+02 0.614E+01 -.335E+01 0.395E+01 0.792E-05 -.139E-04 0.633E-07
0.256E+02 0.631E+02 -.495E+02 -.263E+02 -.654E+02 0.543E+02 0.716E+00 0.230E+01 -.482E+01 0.472E-05 -.617E-05 0.128E-05
-.372E+02 0.598E+02 0.337E+02 0.418E+02 -.617E+02 -.357E+02 -.465E+01 0.190E+01 0.197E+01 0.280E-05 -.140E-04 0.929E-06
0.485E+02 0.582E+02 0.411E+02 -.524E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.380E-05 -.834E-05 -.271E-05
0.710E+02 0.143E+02 0.468E+02 -.749E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 -.130E-04 0.384E-05 -.111E-04
0.558E+02 0.406E+02 -.475E+02 -.581E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.102E-04 0.194E-05 0.254E-04
0.216E+01 0.677E+02 0.277E+02 0.109E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.908E-05 -.668E-05 -.445E-05
0.635E+02 -.602E+02 0.932E+02 -.680E+02 0.643E+02 -.989E+02 0.457E+01 -.402E+01 0.566E+01 -.408E-05 -.118E-04 -.114E-04
0.112E+03 0.349E+00 -.450E+02 -.120E+03 -.222E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 -.249E-04 -.211E-04 0.328E-04
-.135E+02 -.343E+02 0.483E+02 0.145E+02 0.352E+02 -.512E+02 -.102E+01 -.864E+00 0.286E+01 -.206E-04 -.216E-06 -.132E-04
0.699E+01 -.626E+02 -.270E+02 -.705E+01 0.650E+02 0.289E+02 0.627E-01 -.245E+01 -.190E+01 -.221E-04 0.232E-05 0.148E-04
-.154E+02 0.411E+02 -.854E+01 0.169E+02 -.432E+02 0.101E+02 -.149E+01 0.214E+01 -.160E+01 0.157E-04 -.531E-04 0.133E-04
-.811E+01 0.226E+02 0.557E+02 0.823E+01 -.233E+02 -.587E+02 -.120E+00 0.728E+00 0.299E+01 0.177E-06 -.391E-04 -.328E-04
0.251E+02 0.597E+02 -.151E+01 -.271E+02 -.617E+02 0.262E+00 0.194E+01 0.205E+01 0.124E+01 -.371E-05 -.152E-04 -.427E-05
-.179E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.146E+01 -.124E+01 0.178E-05 -.177E-04 0.480E-05
0.853E+02 -.192E+02 -.260E+02 -.921E+02 0.215E+02 0.249E+02 0.674E+01 -.225E+01 0.112E+01 0.360E-05 0.106E-06 0.994E-05
-.193E+02 -.433E+02 -.782E+02 0.226E+02 0.475E+02 0.830E+02 -.338E+01 -.421E+01 -.473E+01 -.117E-04 -.330E-05 0.110E-05
-.436E+02 -.387E+02 0.678E+02 0.484E+02 0.408E+02 -.728E+02 -.479E+01 -.217E+01 0.492E+01 0.113E-03 0.465E-04 -.108E-03
-.338E+01 -.540E+02 -.596E+02 0.454E+01 0.572E+02 0.659E+02 -.116E+01 -.320E+01 -.633E+01 0.325E-04 0.658E-04 0.134E-03
-.199E+02 -.102E+02 -.856E+02 0.193E+02 0.103E+02 0.909E+02 0.548E+00 -.105E+00 -.523E+01 -.645E-06 -.767E-05 0.112E-04
-.931E+02 0.162E+02 -.781E+01 0.980E+02 -.180E+02 0.696E+01 -.489E+01 0.181E+01 0.843E+00 -.233E-05 -.197E-04 -.650E-05
-.356E+02 -.624E+02 0.743E+02 0.386E+02 0.692E+02 -.772E+02 -.298E+01 -.687E+01 0.289E+01 0.204E-04 -.994E-05 -.147E-04
0.154E+02 -.369E+01 -.806E+02 -.154E+02 0.269E+01 0.859E+02 0.315E-01 0.997E+00 -.529E+01 0.178E-04 -.102E-04 0.211E-04
0.442E+02 0.251E+02 0.648E+01 -.474E+02 -.288E+02 -.881E+01 0.325E+01 0.365E+01 0.234E+01 0.393E-04 -.188E-04 0.231E-04
0.414E+02 -.642E+02 -.977E+01 -.435E+02 0.690E+02 0.900E+01 0.213E+01 -.482E+01 0.781E+00 0.188E-04 0.416E-05 0.185E-04
0.113E+02 -.817E+02 0.139E+02 -.114E+02 0.867E+02 -.161E+02 0.168E+00 -.493E+01 0.214E+01 0.369E-05 -.149E-04 0.126E-04
0.448E+01 -.351E+02 -.734E+02 -.425E+01 0.357E+02 0.788E+02 -.230E+00 -.556E+00 -.532E+01 0.340E-05 -.106E-04 0.367E-04
0.623E+02 -.143E+02 -.398E+00 -.671E+02 0.120E+02 -.706E+00 0.474E+01 0.232E+01 0.111E+01 0.236E-05 -.151E-04 0.129E-04
-.353E+02 -.887E+02 0.866E+02 0.374E+02 0.950E+02 -.917E+02 -.206E+01 -.627E+01 0.504E+01 0.118E-04 -.111E-04 -.299E-04
-.369E+02 -.901E+02 -.711E+02 0.373E+02 0.962E+02 0.768E+02 -.342E+00 -.605E+01 -.568E+01 -.893E-05 -.166E-04 0.207E-04
-.459E+02 0.149E+02 0.511E+02 0.466E+02 -.151E+02 -.541E+02 -.727E+00 0.157E+00 0.298E+01 0.116E-05 -.154E-04 0.146E-04
-.707E+02 0.255E+02 -.192E+02 0.731E+02 -.263E+02 0.209E+02 -.243E+01 0.841E+00 -.171E+01 -.187E-04 -.109E-04 -.826E-05
0.379E+02 0.429E+02 -.414E+00 -.405E+02 -.443E+02 0.140E+01 0.263E+01 0.134E+01 -.981E+00 0.353E-04 -.303E-06 0.407E-05
0.764E+01 0.882E+00 0.518E+02 -.818E+01 0.904E+00 -.542E+02 0.543E+00 -.179E+01 0.249E+01 0.328E-04 -.219E-04 0.231E-04
0.385E+02 -.322E+01 -.270E+02 -.408E+02 0.523E+01 0.272E+02 0.231E+01 -.201E+01 -.207E+00 0.385E-04 -.159E-04 -.530E-05
0.191E+02 0.565E+02 -.248E+02 -.202E+02 -.594E+02 0.252E+02 0.110E+01 0.286E+01 -.403E+00 0.313E-04 0.137E-04 -.307E-04
-.276E+02 -.580E+02 -.549E+02 0.289E+02 0.648E+02 0.565E+02 -.132E+01 -.685E+01 -.168E+01 0.118E-05 -.295E-04 -.328E-04
-.752E+02 0.571E+02 -.447E+02 0.808E+02 -.612E+02 0.462E+02 -.566E+01 0.413E+01 -.148E+01 -.168E-04 0.167E-04 -.437E-04
-.699E+02 0.114E+02 0.647E+02 0.750E+02 -.990E+01 -.694E+02 -.516E+01 -.154E+01 0.478E+01 -.580E-04 0.652E-05 0.764E-04
-.347E+02 0.830E+02 -.331E+02 0.367E+02 -.884E+02 0.375E+02 -.195E+01 0.539E+01 -.432E+01 -.242E-04 0.979E-04 -.379E-04
-----------------------------------------------------------------------------------------------
0.393E+02 -.588E+02 -.322E+02 0.114E-12 -.242E-12 -.561E-12 -.393E+02 0.588E+02 0.322E+02 0.723E-03 -.202E-02 0.664E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15218 10.57466 4.64748 0.005009 0.000002 -0.001864
7.71163 7.97159 3.91517 -0.000223 -0.006580 0.004038
3.80544 9.14948 3.16648 -0.000573 0.001699 0.001073
19.65294 12.74162 7.54222 0.005042 0.010684 0.001436
16.75591 11.58828 7.56131 0.004744 0.000726 0.004890
18.15494 15.48458 7.54098 -0.000963 -0.000401 0.000309
7.77024 9.83520 4.02116 0.004627 -0.005007 -0.007294
4.75110 10.74421 3.43293 -0.000917 -0.001579 0.001102
10.51527 10.81902 5.16149 -0.011329 -0.009308 -0.001822
13.18935 9.52849 5.17204 0.007890 -0.001773 0.001655
10.94637 8.47690 7.02785 -0.003388 -0.008924 -0.003523
18.46830 11.46510 6.82426 0.005790 0.001251 0.005194
19.58222 14.47497 6.87019 -0.010471 -0.001128 -0.009704
19.37750 8.41325 6.76962 0.027964 0.006719 0.017792
17.43274 6.38416 5.71336 -0.024562 0.042673 0.010675
17.27661 7.30250 8.63477 0.053078 0.011750 0.124558
8.14863 10.49698 2.55399 0.000754 -0.005590 -0.003775
8.97086 10.23962 5.08462 -0.000688 0.001096 -0.000329
5.48612 11.25951 2.01839 -0.003241 -0.002400 -0.003676
3.69148 11.96753 3.83676 -0.000198 -0.000878 0.004545
18.39883 11.63137 5.17961 -0.009880 0.001952 0.003168
19.06030 9.97059 7.18819 0.001140 0.003777 -0.004444
19.45256 14.26001 5.21253 0.001541 0.002830 0.004527
21.01033 15.30286 7.10420 0.004359 0.004484 -0.004649
11.55738 9.56072 5.78557 -0.003654 0.000035 0.007669
10.07145 9.23192 8.30882 -0.001665 0.000369 0.001348
13.84875 11.12238 5.26483 0.004106 0.005951 -0.004053
18.01862 7.36957 7.04269 -0.004963 -0.024622 -0.073239
18.33445 7.67840 9.94203 -0.018381 -0.004321 -0.033641
18.48134 5.13094 5.15375 0.003560 -0.013676 -0.009932
5.80455 10.00201 5.52453 -0.002781 0.001802 0.001802
6.38823 11.59104 5.00997 -0.000457 0.005489 -0.001806
7.38305 10.89887 2.09201 0.000754 -0.000214 -0.001990
7.55711 7.51116 4.90239 -0.003762 -0.004229 0.005228
8.66314 7.59039 3.51383 -0.001611 0.002149 0.001682
6.90862 7.62905 3.24480 -0.003093 0.004030 -0.001016
3.01011 9.27374 2.41552 0.000028 0.000493 0.000084
3.33940 8.79480 4.09937 -0.003115 0.000568 -0.002348
4.47809 8.35365 2.81217 -0.004232 0.000259 0.000823
4.93188 11.72253 1.37052 -0.005362 0.002074 -0.000889
2.84012 11.71974 4.22778 -0.001846 -0.002367 0.003185
11.00616 11.21814 3.81351 0.006866 0.006491 -0.006247
10.48059 11.99527 6.07686 0.001213 0.010750 0.009536
13.91005 8.48104 5.96131 -0.000694 -0.005808 -0.002857
13.25321 9.18248 3.72110 -0.002984 -0.007529 -0.013032
10.00159 7.49349 6.42377 0.007389 0.004481 -0.001036
12.12978 7.79115 7.61707 0.004149 0.000932 -0.000915
9.12309 9.56202 8.14453 -0.004637 -0.004395 -0.005857
10.55120 9.84040 8.96847 -0.000449 0.004343 0.003450
14.53524 11.42236 4.57607 0.003874 -0.005328 -0.011274
14.02350 11.56709 6.16304 -0.010227 -0.001381 0.000827
19.52941 12.77299 8.63853 0.002132 -0.001334 -0.000499
20.67524 12.36705 7.35568 0.004849 0.003023 -0.003189
18.76907 12.47813 4.85179 -0.002492 -0.003061 0.002610
16.75982 11.38962 8.64321 -0.001132 0.003093 0.012993
16.09509 10.84894 7.08386 0.005398 -0.007833 0.007819
16.32257 12.58724 7.39742 0.000321 -0.000648 0.002843
18.13218 16.49293 7.09954 0.001336 0.000750 0.001302
18.21638 15.59488 8.63511 -0.000581 0.004113 -0.000042
17.19298 15.00123 7.31273 0.000744 0.002718 0.002636
19.69422 15.00777 4.64327 0.000900 -0.003662 0.001817
21.02120 16.00328 7.77388 -0.000817 0.003384 0.001233
19.72390 8.31184 5.31843 -0.003096 -0.000067 0.001432
20.55339 8.00560 7.59201 -0.002017 0.002242 -0.003869
16.17840 5.74587 6.20671 0.006020 0.004848 -0.000291
17.18622 7.24241 4.52023 0.005193 -0.002429 0.006482
16.16174 8.29052 8.73296 -0.009717 -0.003634 -0.004779
16.76210 5.91392 8.81514 0.001655 -0.003967 -0.008806
18.53110 8.65077 10.16757 -0.006861 -0.023493 -0.010455
19.14515 7.09601 10.14044 -0.020054 0.016649 -0.007483
19.21986 5.35247 4.49044 0.005307 0.000835 -0.012513
18.76778 4.37572 5.77228 -0.000619 -0.013950 0.001377
-----------------------------------------------------------------------------------
total drift: -0.017086 -0.015382 0.022920
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5105042108 eV
energy without entropy= -383.5602851857 energy(sigma->0) = -383.52709787
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.905
10 0.678 0.984 0.239 1.901
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.962
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.237 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 2.952 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 3.212
27 0.964 2.235 0.014 3.213
28 0.975 2.196 0.006 3.177
29 0.961 2.239 0.014 3.214
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
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 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
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): 725.343
User time (sec): 654.483
System time (sec): 70.861
Elapsed time (sec): 728.532
Maximum memory used (kb): 1305356.
Average memory used (kb): N/A
Minor page faults: 375673
Major page faults: 0
Voluntary context switches: 12769