iterations/neb0_image02_iter70_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 13:09:14
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 0.309- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.257 0.398 0.262- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.655 0.638 0.503- 52 1.10 53 1.11 13 1.86 12 1.89
5 0.559 0.579 0.506- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.491 0.268- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.345- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.344- 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 1.72 25 1.76
12 0.616 0.573 0.456- 22 1.64 21 1.66 5 1.87 4 1.89
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.452- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.581 0.320 0.381- 65 1.49 66 1.49 30 1.73 28 1.74
16 0.576 0.365 0.576- 67 1.49 68 1.50 29 1.70 28 1.77
17 0.272 0.523 0.169- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.66
19 0.182 0.563 0.134- 40 0.97 8 1.68
20 0.123 0.598 0.258- 41 0.97 8 1.67
21 0.612 0.582 0.347- 54 0.98 12 1.66
22 0.636 0.499 0.479- 14 1.64 12 1.64
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.766 0.472- 62 0.97 13 1.67
25 0.386 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.461 0.554- 49 1.02 48 1.02 11 1.72
27 0.462 0.556 0.349- 50 1.02 51 1.02 10 1.73
28 0.601 0.368 0.469- 15 1.74 14 1.74 16 1.77
29 0.611 0.384 0.661- 69 1.02 70 1.02 16 1.70
30 0.615 0.256 0.342- 72 1.01 71 1.02 15 1.73
31 0.194 0.501 0.368- 1 1.10
32 0.213 0.580 0.333- 1 1.10
33 0.246 0.544 0.139- 17 0.98
34 0.252 0.375 0.327- 2 1.10
35 0.289 0.379 0.235- 2 1.10
36 0.230 0.382 0.217- 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 0.188- 3 1.10
40 0.164 0.586 0.092- 19 0.97
41 0.095 0.585 0.283- 20 0.97
42 0.367 0.562 0.255- 9 1.49
43 0.349 0.600 0.406- 9 1.49
44 0.464 0.423 0.396- 10 1.50
45 0.441 0.458 0.247- 10 1.49
46 0.334 0.375 0.428- 11 1.49
47 0.405 0.390 0.508- 11 1.49
48 0.304 0.477 0.542- 26 1.02
49 0.351 0.492 0.598- 26 1.02
50 0.485 0.570 0.304- 27 1.02
51 0.467 0.578 0.409- 27 1.02
52 0.652 0.639 0.576- 4 1.10
53 0.690 0.620 0.489- 4 1.11
54 0.625 0.624 0.324- 21 0.98
55 0.559 0.570 0.579- 5 1.10
56 0.537 0.541 0.475- 5 1.10
57 0.544 0.629 0.494- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.575- 6 1.10
60 0.573 0.751 0.488- 6 1.10
61 0.657 0.750 0.309- 23 0.97
62 0.700 0.801 0.518- 24 0.97
63 0.658 0.416 0.355- 14 1.50
64 0.685 0.401 0.506- 14 1.49
65 0.539 0.288 0.414- 15 1.49
66 0.573 0.363 0.301- 15 1.49
67 0.538 0.413 0.583- 16 1.49
68 0.560 0.295 0.587- 16 1.50
69 0.617 0.433 0.678- 29 1.02
70 0.638 0.355 0.677- 29 1.02
71 0.640 0.267 0.298- 30 1.02
72 0.624 0.218 0.382- 30 1.01
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)
0.205430450 0.528961510 0.309493790
0.256964030 0.398205400 0.261940450
0.126718920 0.457488370 0.211485370
0.655399030 0.637859060 0.502614990
0.558864480 0.579257610 0.506445440
0.604946520 0.774731740 0.502608340
0.259096830 0.491317880 0.268037710
0.158418000 0.537102080 0.229122100
0.350666200 0.541219610 0.344691280
0.439666610 0.475873990 0.343982910
0.365321250 0.423822940 0.469022450
0.615769050 0.573412040 0.456232740
0.652501600 0.724341560 0.457618600
0.646270710 0.421040890 0.451820000
0.581063120 0.319865300 0.380641100
0.576349590 0.364669590 0.576065260
0.271652530 0.523027970 0.169395820
0.299381310 0.512119340 0.338617020
0.182424400 0.562863670 0.134259070
0.123213210 0.598064440 0.257551210
0.611883920 0.581978600 0.346582950
0.635947810 0.498957600 0.479385090
0.648149580 0.713130200 0.347141490
0.699932240 0.766271390 0.472177520
0.385571970 0.478366280 0.386350540
0.335741980 0.461183150 0.554055950
0.461846080 0.555506740 0.349282280
0.600848000 0.368307200 0.468569240
0.611311600 0.384201030 0.661437720
0.615221320 0.256239600 0.341801770
0.193747730 0.500819640 0.368323470
0.213262540 0.579957080 0.333078080
0.246456100 0.544435400 0.139155600
0.251549210 0.374953560 0.327486280
0.288608630 0.379005730 0.235234090
0.230211910 0.381613700 0.216860340
0.100378740 0.464071310 0.161083720
0.110899650 0.439867920 0.273446060
0.149005480 0.417501480 0.187959250
0.163778960 0.586352170 0.091791160
0.094772520 0.585327870 0.282934300
0.367369610 0.561671800 0.255095440
0.349347820 0.599889720 0.406049990
0.463675860 0.423251520 0.396318730
0.441426010 0.457990820 0.247376540
0.334098080 0.374679180 0.428064400
0.404828170 0.389794150 0.507925500
0.304042110 0.477071260 0.542112610
0.351158450 0.492365440 0.597777240
0.485205990 0.570147790 0.304307950
0.466639850 0.578489780 0.409142110
0.651580010 0.639084110 0.575725090
0.689536250 0.619533540 0.489399990
0.624952820 0.623583440 0.323766350
0.558798780 0.570446590 0.578875460
0.537371470 0.541303930 0.475249550
0.543979080 0.628636580 0.493826300
0.604212580 0.825100740 0.473053220
0.607137610 0.780471540 0.575490990
0.572813930 0.750697660 0.487841140
0.656570590 0.750180930 0.308987070
0.700480870 0.800739040 0.517832230
0.657651010 0.415850820 0.354687180
0.685405490 0.400584400 0.506403700
0.539164670 0.288478460 0.413778520
0.573049030 0.363062600 0.300926230
0.538420950 0.412831880 0.582517880
0.559551350 0.294641960 0.587415590
0.617209020 0.432686840 0.677741140
0.638348660 0.355343510 0.676510140
0.639953600 0.267351230 0.297560940
0.624454410 0.218049030 0.382266540
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)
0.20543045 0.52896151 0.30949379
0.25696403 0.39820540 0.26194045
0.12671892 0.45748837 0.21148537
0.65539903 0.63785906 0.50261499
0.55886448 0.57925761 0.50644544
0.60494652 0.77473174 0.50260834
0.25909683 0.49131788 0.26803771
0.15841800 0.53710208 0.22912210
0.35066620 0.54121961 0.34469128
0.43966661 0.47587399 0.34398291
0.36532125 0.42382294 0.46902245
0.61576905 0.57341204 0.45623274
0.65250160 0.72434156 0.45761860
0.64627071 0.42104089 0.45182000
0.58106312 0.31986530 0.38064110
0.57634959 0.36466959 0.57606526
0.27165253 0.52302797 0.16939582
0.29938131 0.51211934 0.33861702
0.18242440 0.56286367 0.13425907
0.12321321 0.59806444 0.25755121
0.61188392 0.58197860 0.34658295
0.63594781 0.49895760 0.47938509
0.64814958 0.71313020 0.34714149
0.69993224 0.76627139 0.47217752
0.38557197 0.47836628 0.38635054
0.33574198 0.46118315 0.55405595
0.46184608 0.55550674 0.34928228
0.60084800 0.36830720 0.46856924
0.61131160 0.38420103 0.66143772
0.61522132 0.25623960 0.34180177
0.19374773 0.50081964 0.36832347
0.21326254 0.57995708 0.33307808
0.24645610 0.54443540 0.13915560
0.25154921 0.37495356 0.32748628
0.28860863 0.37900573 0.23523409
0.23021191 0.38161370 0.21686034
0.10037874 0.46407131 0.16108372
0.11089965 0.43986792 0.27344606
0.14900548 0.41750148 0.18795925
0.16377896 0.58635217 0.09179116
0.09477252 0.58532787 0.28293430
0.36736961 0.56167180 0.25509544
0.34934782 0.59988972 0.40604999
0.46367586 0.42325152 0.39631873
0.44142601 0.45799082 0.24737654
0.33409808 0.37467918 0.42806440
0.40482817 0.38979415 0.50792550
0.30404211 0.47707126 0.54211261
0.35115845 0.49236544 0.59777724
0.48520599 0.57014779 0.30430795
0.46663985 0.57848978 0.40914211
0.65158001 0.63908411 0.57572509
0.68953625 0.61953354 0.48939999
0.62495282 0.62358344 0.32376635
0.55879878 0.57044659 0.57887546
0.53737147 0.54130393 0.47524955
0.54397908 0.62863658 0.49382630
0.60421258 0.82510074 0.47305322
0.60713761 0.78047154 0.57549099
0.57281393 0.75069766 0.48784114
0.65657059 0.75018093 0.30898707
0.70048087 0.80073904 0.51783223
0.65765101 0.41585082 0.35468718
0.68540549 0.40058440 0.50640370
0.53916467 0.28847846 0.41377852
0.57304903 0.36306260 0.30092623
0.53842095 0.41283188 0.58251788
0.55955135 0.29464196 0.58741559
0.61720902 0.43268684 0.67774114
0.63834866 0.35534351 0.67651014
0.63995360 0.26735123 0.29756094
0.62445441 0.21804903 0.38226654
position of ions in cartesian coordinates (Angst):
6.16291350 10.57923020 4.64240685
7.70892090 7.96410800 3.92910675
3.80156760 9.14976740 3.17228055
19.66197090 12.75718120 7.53922485
16.76593440 11.58515220 7.59668160
18.14839560 15.49463480 7.53912510
7.77290490 9.82635760 4.02056565
4.75254000 10.74204160 3.43683150
10.51998600 10.82439220 5.17036920
13.18999830 9.51747980 5.15974365
10.95963750 8.47645880 7.03533675
18.47307150 11.46824080 6.84349110
19.57504800 14.48683120 6.86427900
19.38812130 8.42081780 6.77730000
17.43189360 6.39730600 5.70961650
17.29048770 7.29339180 8.64097890
8.14957590 10.46055940 2.54093730
8.98143930 10.24238680 5.07925530
5.47273200 11.25727340 2.01388605
3.69639630 11.96128880 3.86326815
18.35651760 11.63957200 5.19874425
19.07843430 9.97915200 7.19077635
19.44448740 14.26260400 5.20712235
20.99796720 15.32542780 7.08266280
11.56715910 9.56732560 5.79525810
10.07225940 9.22366300 8.31083925
13.85538240 11.11013480 5.23923420
18.02544000 7.36614400 7.02853860
18.33934800 7.68402060 9.92156580
18.45663960 5.12479200 5.12702655
5.81243190 10.01639280 5.52485205
6.39787620 11.59914160 4.99617120
7.39368300 10.88870800 2.08733400
7.54647630 7.49907120 4.91229420
8.65825890 7.58011460 3.52851135
6.90635730 7.63227400 3.25290510
3.01136220 9.28142620 2.41625580
3.32698950 8.79735840 4.10169090
4.47016440 8.35002960 2.81938875
4.91336880 11.72704340 1.37686740
2.84317560 11.70655740 4.24401450
11.02108830 11.23343600 3.82643160
10.48043460 11.99779440 6.09074985
13.91027580 8.46503040 5.94478095
13.24278030 9.15981640 3.71064810
10.02294240 7.49358360 6.42096600
12.14484510 7.79588300 7.61888250
9.12126330 9.54142520 8.13168915
10.53475350 9.84730880 8.96665860
14.55617970 11.40295580 4.56461925
13.99919550 11.56979560 6.13713165
19.54740030 12.78168220 8.63587635
20.68608750 12.39067080 7.34099985
18.74858460 12.47166880 4.85649525
16.76396340 11.40893180 8.68313190
16.12114410 10.82607860 7.12874325
16.31937240 12.57273160 7.40739450
18.12637740 16.50201480 7.09579830
18.21412830 15.60943080 8.63236485
17.18441790 15.01395320 7.31761710
19.69711770 15.00361860 4.63480605
21.01442610 16.01478080 7.76748345
19.72953030 8.31701640 5.32030770
20.56216470 8.01168800 7.59605550
16.17494010 5.76956920 6.20667780
17.19147090 7.26125200 4.51389345
16.15262850 8.25663760 8.73776820
16.78654050 5.89283920 8.81123385
18.51627060 8.65373680 10.16611710
19.15045980 7.10687020 10.14765210
19.19860800 5.34702460 4.46341410
18.73363230 4.36098060 5.73399810
--------------------------------------------------------------------------------------------------------
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 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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 2388
Maximum index for augmentation-charges 1427 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447844E+04 (-0.4419290E+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 = 13980.08676674
-Hartree energ DENC = -19498.59207003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74353861
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00644861
eigenvalues EBANDS = -1103.25067955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.84395657 eV
energy without entropy = 1447.83750796 energy(sigma->0) = 1447.84180703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223858E+04 (-0.1146931E+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 = 13980.08676674
-Hartree energ DENC = -19498.59207003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74353861
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05218120
eigenvalues EBANDS = -2327.15471176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.98565694 eV
energy without entropy = 223.93347574 energy(sigma->0) = 223.96826321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5870485E+03 (-0.5838917E+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 = 13980.08676674
-Hartree energ DENC = -19498.59207003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74353861
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03256317
eigenvalues EBANDS = -2914.18355808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.06280740 eV
energy without entropy = -363.09537057 energy(sigma->0) = -363.07366179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7042461E+02 (-0.7018224E+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 = 13980.08676674
-Hartree energ DENC = -19498.59207003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74353861
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03916625
eigenvalues EBANDS = -2984.61476893
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.48741517 eV
energy without entropy = -433.52658142 energy(sigma->0) = -433.50047059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1573478E+01 (-0.1570961E+01)
number of electron 183.9999989 magnetization
augmentation part 8.2876257 magnetization
Broyden mixing:
rms(total) = 0.42619E+01 rms(broyden)= 0.42595E+01
rms(prec ) = 0.44221E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -19498.59207003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.74353861
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03932912
eigenvalues EBANDS = -2986.18840992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.06089330 eV
energy without entropy = -435.10022242 energy(sigma->0) = -435.07400301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598075E+02 (-0.1481537E+02)
number of electron 183.9999996 magnetization
augmentation part 6.3926958 magnetization
Broyden mixing:
rms(total) = 0.20797E+01 rms(broyden)= 0.20789E+01
rms(prec ) = 0.21182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -19927.48185704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.06035078
PAW double counting = 10123.93551008 -9978.44571638
entropy T*S EENTRO = 0.04605365
eigenvalues EBANDS = -2531.52295721
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08014379 eV
energy without entropy = -389.12619744 energy(sigma->0) = -389.09549501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3468014E+01 (-0.1368076E+01)
number of electron 183.9999999 magnetization
augmentation part 6.1008345 magnetization
Broyden mixing:
rms(total) = 0.10409E+01 rms(broyden)= 0.10406E+01
rms(prec ) = 0.10661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
1.2878 1.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -20070.39704519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.27286588
PAW double counting = 15015.71977955 -14870.95082552
entropy T*S EENTRO = 0.02511316
eigenvalues EBANDS = -2392.61048980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61212959 eV
energy without entropy = -385.63724275 energy(sigma->0) = -385.62050065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1482861E+01 (-0.2069253E+00)
number of electron 183.9999999 magnetization
augmentation part 6.1964392 magnetization
Broyden mixing:
rms(total) = 0.43117E+00 rms(broyden)= 0.43110E+00
rms(prec ) = 0.45048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4778
2.2818 1.0758 1.0758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -20143.57549643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.25935273
PAW double counting = 17236.38704132 -17091.82747070
entropy T*S EENTRO = 0.03905523
eigenvalues EBANDS = -2321.74022323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12926875 eV
energy without entropy = -384.16832398 energy(sigma->0) = -384.14228716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5414910E+00 (-0.1524078E+00)
number of electron 183.9999999 magnetization
augmentation part 6.1676662 magnetization
Broyden mixing:
rms(total) = 0.13653E+00 rms(broyden)= 0.13637E+00
rms(prec ) = 0.15543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3120
2.2796 1.1133 0.9276 0.9276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -20226.99840217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.49034758
PAW double counting = 18935.54708335 -18791.29754303
entropy T*S EENTRO = 0.02582161
eigenvalues EBANDS = -2241.68355739
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58777772 eV
energy without entropy = -383.61359933 energy(sigma->0) = -383.59638492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5864003E-01 (-0.4113226E-01)
number of electron 183.9999999 magnetization
augmentation part 6.1614312 magnetization
Broyden mixing:
rms(total) = 0.10359E+00 rms(broyden)= 0.10340E+00
rms(prec ) = 0.12048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1941
2.3088 1.0940 1.0262 0.7708 0.7708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -20242.59980212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.86364794
PAW double counting = 18972.58715972 -18828.30241548
entropy T*S EENTRO = 0.03168459
eigenvalues EBANDS = -2226.43788467
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52913769 eV
energy without entropy = -383.56082228 energy(sigma->0) = -383.53969922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3583182E-01 (-0.1567069E-01)
number of electron 183.9999999 magnetization
augmentation part 6.1566036 magnetization
Broyden mixing:
rms(total) = 0.85894E-01 rms(broyden)= 0.85753E-01
rms(prec ) = 0.10295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2010
2.2429 1.3723 1.1241 1.1241 0.8980 0.4444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -20252.04879138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09153855
PAW double counting = 19005.96444974 -18861.65824423
entropy T*S EENTRO = 0.03912590
eigenvalues EBANDS = -2217.20985678
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49330587 eV
energy without entropy = -383.53243177 energy(sigma->0) = -383.50634784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1051145E-01 (-0.2279981E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1585271 magnetization
Broyden mixing:
rms(total) = 0.82669E-01 rms(broyden)= 0.82477E-01
rms(prec ) = 0.95390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1377
2.1134 1.8199 1.0589 1.0589 0.7623 0.7623 0.3881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -20268.78493103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35785738
PAW double counting = 18993.22925421 -18848.86101838
entropy T*S EENTRO = 0.03439823
eigenvalues EBANDS = -2200.78682718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48279443 eV
energy without entropy = -383.51719266 energy(sigma->0) = -383.49426050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2022195E-01 (-0.9726703E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1554821 magnetization
Broyden mixing:
rms(total) = 0.58986E-01 rms(broyden)= 0.58825E-01
rms(prec ) = 0.71487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1116
2.1115 2.1115 1.0680 1.0680 0.8075 0.8075 0.4595 0.4595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -20276.93979037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50443022
PAW double counting = 18983.75878460 -18839.37307081
entropy T*S EENTRO = 0.04025123
eigenvalues EBANDS = -2192.78164968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46257248 eV
energy without entropy = -383.50282371 energy(sigma->0) = -383.47598955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1151185E-01 (-0.2450525E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1531434 magnetization
Broyden mixing:
rms(total) = 0.41295E-01 rms(broyden)= 0.41272E-01
rms(prec ) = 0.52420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2065
2.5491 2.5491 1.0741 1.0741 0.9615 0.9615 0.6583 0.5153 0.5153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -20287.57849825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67793473
PAW double counting = 18973.84894454 -18829.43939626
entropy T*S EENTRO = 0.03933799
eigenvalues EBANDS = -2182.32785570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45106063 eV
energy without entropy = -383.49039862 energy(sigma->0) = -383.46417329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1743257E-02 (-0.2172208E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1507728 magnetization
Broyden mixing:
rms(total) = 0.52861E-01 rms(broyden)= 0.52656E-01
rms(prec ) = 0.60718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
2.7128 2.7128 1.1165 1.1165 1.0253 0.8669 0.8669 0.5292 0.5292 0.4068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -20305.48526192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93696702
PAW double counting = 18952.25518883 -18807.80874259
entropy T*S EENTRO = 0.03833228
eigenvalues EBANDS = -2164.71427333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44931737 eV
energy without entropy = -383.48764966 energy(sigma->0) = -383.46209480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1255216E-03 (-0.3799390E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1511634 magnetization
Broyden mixing:
rms(total) = 0.28473E-01 rms(broyden)= 0.28316E-01
rms(prec ) = 0.33940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1785
3.1991 2.5394 0.9451 0.9451 1.0984 1.0984 1.0445 0.5796 0.5796 0.5544
0.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -20311.45952793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01310110
PAW double counting = 18945.54397616 -18801.09014378
entropy T*S EENTRO = 0.03852288
eigenvalues EBANDS = -2158.82359261
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44919185 eV
energy without entropy = -383.48771473 energy(sigma->0) = -383.46203281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5560855E-02 (-0.3425372E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1496681 magnetization
Broyden mixing:
rms(total) = 0.13560E-01 rms(broyden)= 0.13548E-01
rms(prec ) = 0.18507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2382
3.6948 2.4758 1.3205 1.1863 1.1863 0.9386 0.9386 0.7937 0.7937 0.5719
0.5719 0.3868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -20318.16320110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07773754
PAW double counting = 18932.06319970 -18787.60336960
entropy T*S EENTRO = 0.03798656
eigenvalues EBANDS = -2152.19557814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45475271 eV
energy without entropy = -383.49273927 energy(sigma->0) = -383.46741489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1129570E-01 (-0.2982533E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1487470 magnetization
Broyden mixing:
rms(total) = 0.11155E-01 rms(broyden)= 0.11097E-01
rms(prec ) = 0.14088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3112
4.2070 2.4911 1.9056 1.3879 0.9939 0.9939 1.0423 1.0423 0.7214 0.7214
0.5756 0.5756 0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -20326.23389544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13660283
PAW double counting = 18920.72515641 -18776.26360781
entropy T*S EENTRO = 0.03788267
eigenvalues EBANDS = -2144.19665940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46604841 eV
energy without entropy = -383.50393107 energy(sigma->0) = -383.47867596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1176293E-01 (-0.1860803E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1489031 magnetization
Broyden mixing:
rms(total) = 0.55094E-02 rms(broyden)= 0.55028E-02
rms(prec ) = 0.71503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4625
5.6514 2.5584 2.4591 1.5883 0.9771 0.9771 1.1295 1.1295 0.9365 0.7691
0.7691 0.5714 0.5714 0.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -20332.17453792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15696152
PAW double counting = 18913.53079131 -18769.06798113
entropy T*S EENTRO = 0.03806076
eigenvalues EBANDS = -2138.28957821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47781134 eV
energy without entropy = -383.51587210 energy(sigma->0) = -383.49049826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9161518E-02 (-0.1111891E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1492850 magnetization
Broyden mixing:
rms(total) = 0.97598E-02 rms(broyden)= 0.97436E-02
rms(prec ) = 0.10931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
6.0377 2.7975 2.5125 1.3471 1.3471 0.9652 0.9652 1.1041 0.9963 0.9963
0.7434 0.7434 0.5750 0.5750 0.3873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -20335.78651948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16406082
PAW double counting = 18914.95628683 -18770.49173382
entropy T*S EENTRO = 0.03837484
eigenvalues EBANDS = -2134.69591438
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48697286 eV
energy without entropy = -383.52534770 energy(sigma->0) = -383.49976447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3658563E-02 (-0.2878719E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1489654 magnetization
Broyden mixing:
rms(total) = 0.32677E-02 rms(broyden)= 0.32487E-02
rms(prec ) = 0.38107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4978
6.4569 2.8746 2.4706 1.5920 1.5920 0.9746 0.9746 1.1301 1.0460 1.0460
0.7526 0.7526 0.7686 0.5730 0.5730 0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -20336.45807310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16169412
PAW double counting = 18919.30574826 -18774.84194195
entropy T*S EENTRO = 0.03805971
eigenvalues EBANDS = -2134.02459079
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49063142 eV
energy without entropy = -383.52869113 energy(sigma->0) = -383.50331799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3189931E-02 (-0.1871875E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1489527 magnetization
Broyden mixing:
rms(total) = 0.21587E-02 rms(broyden)= 0.21526E-02
rms(prec ) = 0.26151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5282
6.8374 3.1930 2.4118 1.7076 1.7076 1.2240 1.1170 1.1170 0.9571 0.9571
0.8531 0.8531 0.7544 0.7544 0.5738 0.5738 0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -20336.88390195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15726654
PAW double counting = 18922.52133879 -18778.05680510
entropy T*S EENTRO = 0.03799450
eigenvalues EBANDS = -2133.59818647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49382135 eV
energy without entropy = -383.53181585 energy(sigma->0) = -383.50648618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2954559E-02 (-0.1355323E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1489472 magnetization
Broyden mixing:
rms(total) = 0.18388E-02 rms(broyden)= 0.18331E-02
rms(prec ) = 0.21347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5816
7.4343 3.5281 2.3376 2.3376 1.3355 1.3355 1.2199 1.2199 0.9923 0.9923
0.7631 0.7631 0.9341 0.9341 0.8065 0.5738 0.5738 0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -20337.18360389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15156112
PAW double counting = 18926.16351985 -18781.69858690
entropy T*S EENTRO = 0.03796476
eigenvalues EBANDS = -2133.29610318
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49677591 eV
energy without entropy = -383.53474067 energy(sigma->0) = -383.50943083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1574936E-02 (-0.6283568E-05)
number of electron 183.9999999 magnetization
augmentation part 6.1488340 magnetization
Broyden mixing:
rms(total) = 0.16434E-02 rms(broyden)= 0.16428E-02
rms(prec ) = 0.18547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6050
7.6241 3.8206 2.3726 2.3726 1.6464 1.6464 1.1743 1.1743 0.9801 0.9801
1.0073 1.0073 0.7568 0.7568 0.8205 0.8205 0.5739 0.5739 0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -20337.36518887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14888832
PAW double counting = 18926.52714458 -18782.06201350
entropy T*S EENTRO = 0.03794875
eigenvalues EBANDS = -2133.11360246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49835085 eV
energy without entropy = -383.53629960 energy(sigma->0) = -383.51100043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8932156E-03 (-0.3741952E-05)
number of electron 183.9999999 magnetization
augmentation part 6.1487332 magnetization
Broyden mixing:
rms(total) = 0.21434E-02 rms(broyden)= 0.21408E-02
rms(prec ) = 0.23864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6471
7.9571 4.4955 2.4369 2.4369 1.6576 1.6576 1.1646 1.1646 1.0152 1.0152
1.0803 1.0803 1.0672 0.7622 0.7622 0.8262 0.8262 0.5739 0.5739 0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -20337.42916226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14767993
PAW double counting = 18925.91449442 -18781.44950424
entropy T*S EENTRO = 0.03793656
eigenvalues EBANDS = -2133.04916081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49924406 eV
energy without entropy = -383.53718062 energy(sigma->0) = -383.51188958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.4722320E-03 (-0.2212870E-05)
number of electron 183.9999999 magnetization
augmentation part 6.1488013 magnetization
Broyden mixing:
rms(total) = 0.47296E-03 rms(broyden)= 0.45694E-03
rms(prec ) = 0.54363E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6751
8.1321 4.8365 2.5718 2.5718 1.9585 1.9585 1.2139 1.0519 1.0519 1.0870
1.0870 0.9985 0.9985 0.9144 0.9144 0.7617 0.7617 0.5739 0.5739 0.3874
0.7720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -20337.46742508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14638443
PAW double counting = 18926.16309836 -18781.69812834
entropy T*S EENTRO = 0.03800402
eigenvalues EBANDS = -2133.01012202
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49971630 eV
energy without entropy = -383.53772032 energy(sigma->0) = -383.51238430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2302900E-03 (-0.1030982E-05)
number of electron 183.9999999 magnetization
augmentation part 6.1488261 magnetization
Broyden mixing:
rms(total) = 0.89930E-03 rms(broyden)= 0.89686E-03
rms(prec ) = 0.99730E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6743
8.2964 5.1701 2.6743 2.6743 1.8164 1.8164 1.3672 1.0659 1.0659 1.1814
1.1814 0.9702 0.9702 0.3874 0.5739 0.5739 0.7612 0.7612 0.9268 0.9268
0.9191 0.7542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -20337.50096184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14646109
PAW double counting = 18925.50494943 -18781.03993481
entropy T*S EENTRO = 0.03801544
eigenvalues EBANDS = -2132.97694823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49994659 eV
energy without entropy = -383.53796203 energy(sigma->0) = -383.51261840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9897963E-04 (-0.2936635E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1487994 magnetization
Broyden mixing:
rms(total) = 0.21276E-03 rms(broyden)= 0.20871E-03
rms(prec ) = 0.24870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6783
8.4378 5.2880 2.8762 2.5872 1.8111 1.8111 1.4379 1.2039 1.2039 1.0823
1.0823 1.0912 1.0912 0.9907 0.9907 0.3874 0.7610 0.7610 0.5739 0.5739
0.8803 0.8803 0.7974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -20337.51137679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14651093
PAW double counting = 18925.04088289 -18780.57592215
entropy T*S EENTRO = 0.03799221
eigenvalues EBANDS = -2132.96660499
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50004557 eV
energy without entropy = -383.53803778 energy(sigma->0) = -383.51270964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6248276E-04 (-0.2721038E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1487724 magnetization
Broyden mixing:
rms(total) = 0.33450E-03 rms(broyden)= 0.33351E-03
rms(prec ) = 0.37097E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6973
8.5677 5.7299 3.0798 2.6424 1.9163 1.9163 1.5464 1.2528 1.2528 1.0031
1.0031 0.9830 0.9830 0.3874 0.5739 0.5739 0.7609 0.7609 1.0236 1.0236
1.0064 1.0064 0.9757 0.7649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -20337.52576125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14668825
PAW double counting = 18924.97432365 -18780.50937514
entropy T*S EENTRO = 0.03798332
eigenvalues EBANDS = -2132.95243920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50010805 eV
energy without entropy = -383.53809137 energy(sigma->0) = -383.51276915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5158393E-04 (-0.1452495E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1487814 magnetization
Broyden mixing:
rms(total) = 0.18277E-03 rms(broyden)= 0.18237E-03
rms(prec ) = 0.19852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7055
8.6869 5.8960 3.3958 2.4739 2.1952 1.8604 1.8604 1.1034 1.1034 1.0631
1.0631 1.2366 0.9834 0.9834 0.3874 0.5739 0.5739 0.7611 0.7611 1.0739
1.0739 0.9557 0.9045 0.9045 0.7618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -20337.53262355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14655219
PAW double counting = 18924.90814305 -18780.44320474
entropy T*S EENTRO = 0.03798916
eigenvalues EBANDS = -2132.94548807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50015963 eV
energy without entropy = -383.53814879 energy(sigma->0) = -383.51282269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1910895E-04 (-0.8742393E-07)
number of electron 183.9999999 magnetization
augmentation part 6.1487963 magnetization
Broyden mixing:
rms(total) = 0.91415E-04 rms(broyden)= 0.91249E-04
rms(prec ) = 0.10656E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7205
8.7037 6.0963 3.5729 2.3916 2.3916 2.0081 2.0081 1.1848 1.1848 1.1119
1.1119 1.1733 1.1733 0.9858 0.9858 1.0123 1.0123 0.3874 0.5739 0.5739
0.7610 0.7610 1.0265 0.8894 0.8894 0.7609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -20337.53670398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14655114
PAW double counting = 18924.95616198 -18780.49121132
entropy T*S EENTRO = 0.03798994
eigenvalues EBANDS = -2132.94143883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50017874 eV
energy without entropy = -383.53816868 energy(sigma->0) = -383.51284205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1910740E-04 (-0.8598718E-07)
number of electron 183.9999999 magnetization
augmentation part 6.1487931 magnetization
Broyden mixing:
rms(total) = 0.95013E-04 rms(broyden)= 0.94837E-04
rms(prec ) = 0.10391E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7407
8.8108 6.4142 3.9928 2.5048 2.5048 2.0572 2.0572 1.1128 1.1128 1.3638
1.3638 1.0605 1.0605 1.1974 0.9799 0.9799 0.3874 0.5739 0.5739 0.7610
0.7610 1.0175 1.0175 0.8769 0.8488 0.8488 0.7577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -20337.54038274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14660357
PAW double counting = 18925.04640409 -18780.58146185
entropy T*S EENTRO = 0.03798830
eigenvalues EBANDS = -2132.93782154
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50019785 eV
energy without entropy = -383.53818615 energy(sigma->0) = -383.51286061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9813739E-05 (-0.4072885E-07)
number of electron 183.9999999 magnetization
augmentation part 6.1487931 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.08676674
-Hartree energ DENC = -20337.54223437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14655362
PAW double counting = 18925.06033242 -18780.59537947
entropy T*S EENTRO = 0.03798889
eigenvalues EBANDS = -2132.93594109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50020766 eV
energy without entropy = -383.53819655 energy(sigma->0) = -383.51287063
--------------------------------------------------------------------------------------------------------
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 -57.5814 2 -57.4074 3 -57.9652 4 -57.6746 5 -57.5750
6 -58.0271 7 -93.0623 8 -93.5167 9 -93.0015 10 -92.7282
11 -92.7111 12 -93.2035 13 -93.5839 14 -93.1758 15 -92.7643
16 -92.9156 17 -79.3735 18 -79.6724 19 -80.4110 20 -80.2374
21 -79.5006 22 -79.8831 23 -80.4877 24 -80.3104 25 -71.9004
26 -72.1515 27 -72.1941 28 -71.9505 29 -72.5181 30 -72.2054
31 -41.6993 32 -41.6044 33 -43.4289 34 -41.2085 35 -41.1686
36 -41.2690 37 -41.7593 38 -41.7942 39 -41.7286 40 -44.7511
41 -44.6897 42 -39.6907 43 -39.6924 44 -39.6287 45 -39.7083
46 -39.6661 47 -39.7735 48 -42.8467 49 -42.8892 50 -42.8803
51 -42.9003 52 -41.7978 53 -41.6974 54 -43.5291 55 -41.3883
56 -41.3174 57 -41.4641 58 -41.8208 59 -41.8574 60 -41.8024
61 -44.8183 62 -44.7202 63 -39.8849 64 -39.9189 65 -39.7956
66 -39.7485 67 -39.8136 68 -39.8509 69 -43.2317 70 -43.1836
71 -42.9068 72 -42.9847
E-fermi : -5.1188 XC(G=0): -1.0370 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0587 2.00000
2 -24.9906 2.00000
3 -24.5099 2.00000
4 -24.4440 2.00000
5 -24.1902 2.00000
6 -24.0369 2.00000
7 -23.6773 2.00000
8 -23.5112 2.00000
9 -20.7092 2.00000
10 -20.4462 2.00000
11 -20.3492 2.00000
12 -20.2609 2.00000
13 -19.5736 2.00000
14 -19.4573 2.00000
15 -17.3048 2.00000
16 -17.2215 2.00000
17 -16.8137 2.00000
18 -16.6990 2.00000
19 -16.4116 2.00000
20 -16.2726 2.00000
21 -13.7365 2.00000
22 -13.5746 2.00000
23 -13.3957 2.00000
24 -13.1989 2.00000
25 -12.8372 2.00000
26 -12.7420 2.00000
27 -12.5588 2.00000
28 -12.4926 2.00000
29 -12.2644 2.00000
30 -12.1102 2.00000
31 -11.7421 2.00000
32 -11.6190 2.00000
33 -11.5858 2.00000
34 -11.3458 2.00000
35 -11.2995 2.00000
36 -11.2511 2.00000
37 -10.6187 2.00000
38 -10.4747 2.00000
39 -10.2598 2.00000
40 -10.1601 2.00000
41 -10.0133 2.00000
42 -9.9211 2.00000
43 -9.8581 2.00000
44 -9.7801 2.00000
45 -9.6731 2.00000
46 -9.6384 2.00000
47 -9.5468 2.00000
48 -9.4804 2.00000
49 -9.4290 2.00000
50 -9.3583 2.00000
51 -9.3109 2.00000
52 -9.2207 2.00000
53 -9.1387 2.00000
54 -9.1073 2.00000
55 -9.0537 2.00000
56 -8.9129 2.00000
57 -8.8251 2.00000
58 -8.7002 2.00000
59 -8.6896 2.00000
60 -8.5999 2.00000
61 -8.4567 2.00000
62 -8.4192 2.00000
63 -8.2595 2.00000
64 -8.1529 2.00000
65 -8.1360 2.00000
66 -8.0512 2.00000
67 -7.9544 2.00000
68 -7.8964 2.00000
69 -7.8537 2.00000
70 -7.7831 2.00000
71 -7.5473 2.00000
72 -7.4439 2.00000
73 -7.4313 2.00000
74 -7.3349 2.00000
75 -7.2175 2.00000
76 -7.0720 2.00000
77 -7.0319 2.00000
78 -7.0237 2.00000
79 -6.8876 2.00000
80 -6.8043 2.00000
81 -6.7810 2.00000
82 -6.7140 2.00000
83 -6.7046 2.00000
84 -6.5518 2.00000
85 -6.1343 2.00000
86 -6.0747 2.00000
87 -5.9383 2.00000
88 -5.8401 2.00000
89 -5.6192 2.00229
90 -5.3335 2.06236
91 -5.2933 2.01267
92 -5.2596 1.92267
93 -0.8431 -0.00000
94 -0.7572 -0.00000
95 -0.4177 -0.00000
96 -0.3177 -0.00000
97 -0.1966 -0.00000
98 -0.1180 -0.00000
99 -0.0516 -0.00000
100 -0.0258 -0.00000
101 0.1578 -0.00000
102 0.2284 0.00000
103 0.2807 0.00000
104 0.3535 0.00000
105 0.3843 0.00000
106 0.3991 0.00000
107 0.5003 0.00000
108 0.5144 0.00000
109 0.5510 0.00000
110 0.6112 0.00000
111 0.6408 0.00000
112 0.6548 0.00000
113 0.6780 0.00000
114 0.7062 0.00000
115 0.7553 0.00000
116 0.7683 0.00000
117 0.8056 0.00000
118 0.8165 0.00000
119 0.8300 0.00000
120 0.8525 0.00000
121 0.9073 0.00000
122 0.9186 0.00000
123 0.9272 0.00000
124 1.0522 0.00000
125 1.0544 0.00000
126 1.0753 0.00000
127 1.0922 0.00000
128 1.1161 0.00000
129 1.1582 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 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.254 -3.074 0.101 0.202 -0.036 0.015 0.032 -0.006
-3.074 1.330 -0.076 -0.160 0.036 -0.008 -0.018 0.004
0.101 -0.076 1.591 0.000 -0.006 0.137 -0.003 0.005
0.202 -0.160 0.000 1.586 0.000 -0.003 0.131 -0.002
-0.036 0.036 -0.006 0.000 1.601 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 5019.69169 3713.19540 5247.18691 609.84448 -440.55173 1360.70329
Hartree 7016.47056 5842.69309 7478.38556 509.83292 -372.62694 1316.04005
E(xc) -723.82186 -724.03281 -723.84067 0.28329 -0.29859 -0.12821
Local -14028.00699-11545.07134-14692.27974 -1111.34872 792.09202 -2679.22318
n-local -65.37786 -63.06742 -64.67158 -0.05572 0.16540 -1.17360
augment 10.97061 10.24825 10.06742 -0.37116 1.43715 -0.01335
Kinetic 2746.24979 2742.15696 2721.03308 -7.83469 19.86281 4.56858
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0613177 -11.1151293 -11.3562739 0.3504006 0.0801063 0.7735873
in kB -1.9691325 -1.9787120 -2.0216405 0.0623782 0.0142605 0.1377138
external PRESSURE = -1.9898283 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
-----------------------------------------------------------------------------------------------
0.935E+02 -.321E+02 -.105E+03 -.924E+02 0.307E+02 0.102E+03 -.120E+01 0.138E+01 0.329E+01 -.912E-04 0.112E-04 0.613E-04
0.540E+02 0.182E+03 0.253E+02 -.537E+02 -.179E+03 -.250E+02 -.376E+00 -.300E+01 -.352E+00 -.110E-06 -.121E-03 -.923E-04
0.151E+03 0.112E+03 0.243E+02 -.149E+03 -.109E+03 -.240E+02 -.169E+01 -.255E+01 -.294E+00 -.683E-04 -.170E-04 0.404E-06
-.126E+03 -.285E+02 -.104E+03 0.123E+03 0.287E+02 0.101E+03 0.269E+01 -.293E+00 0.259E+01 -.110E-04 -.282E-04 -.147E-04
0.828E+02 -.543E+02 -.918E+02 -.799E+02 0.538E+02 0.906E+02 -.282E+01 0.480E+00 0.120E+01 0.977E-05 -.220E-04 0.260E-04
0.553E+02 -.148E+03 -.632E+02 -.531E+02 0.146E+03 0.619E+02 -.218E+01 0.169E+01 0.127E+01 -.120E-04 -.690E-04 0.796E-04
0.793E+02 0.536E+02 -.304E+01 -.816E+02 -.555E+02 0.142E+01 0.248E+01 0.195E+01 0.172E+01 -.175E-03 -.754E-04 -.308E-03
0.113E+03 0.229E+02 -.212E+02 -.113E+03 -.257E+02 0.228E+02 0.156E+00 0.284E+01 -.164E+01 -.236E-03 0.136E-03 0.104E-03
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0.106E+02 0.161E+03 -.750E+02 -.109E+02 -.163E+03 0.763E+02 0.214E+00 0.221E+01 -.139E+01 0.245E-03 -.253E-03 -.202E-03
-.297E+02 -.490E+02 -.487E+02 0.278E+02 0.518E+02 0.491E+02 0.181E+01 -.260E+01 -.499E+00 -.499E-04 0.129E-03 -.150E-03
-.378E+02 -.871E+02 -.565E+02 0.359E+02 0.868E+02 0.591E+02 0.191E+01 0.392E+00 -.267E+01 0.111E-03 0.166E-04 -.246E-04
-.203E+03 0.101E+03 0.491E+02 0.206E+03 -.104E+03 -.508E+02 -.215E+01 0.210E+01 0.148E+01 0.189E-03 -.271E-03 -.157E-03
0.564E+02 0.972E+02 0.875E+02 -.582E+02 -.975E+02 -.890E+02 0.183E+01 0.858E-01 0.113E+01 0.190E-03 -.307E-03 -.202E-03
0.799E+02 0.110E+03 -.963E+02 -.816E+02 -.110E+03 0.983E+02 0.122E+01 -.273E-01 -.271E+01 0.165E-04 -.571E-04 0.542E-04
-.895E+02 -.588E+02 0.262E+03 0.125E+03 0.545E+02 -.273E+03 -.358E+02 0.430E+01 0.109E+02 0.897E-04 -.510E-04 -.149E-03
0.691E+02 -.567E+02 -.100E+03 -.763E+02 0.537E+02 0.118E+03 0.694E+01 0.293E+01 -.171E+02 0.596E-04 0.678E-04 -.270E-03
0.598E+02 -.110E+03 0.243E+03 -.260E+02 0.101E+03 -.242E+03 -.339E+02 0.919E+01 -.109E+01 -.468E-04 -.377E-04 -.846E-04
0.228E+03 -.228E+03 -.549E+02 -.212E+03 0.262E+03 0.472E+02 -.161E+02 -.334E+02 0.770E+01 0.283E-04 0.216E-03 0.709E-04
-.175E+02 0.223E+02 0.287E+03 0.481E+00 -.503E+02 -.305E+03 0.171E+02 0.281E+02 0.179E+02 0.667E-04 -.116E-03 -.214E-03
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-.304E+03 -.173E+03 -.253E+02 0.331E+03 0.160E+03 0.121E+01 -.260E+02 0.130E+02 0.242E+02 0.990E-04 -.215E-03 -.130E-03
-.138E+02 0.466E+02 -.796E+01 0.137E+02 -.480E+02 0.864E+01 0.728E-01 0.138E+01 -.696E+00 0.298E-03 -.634E-05 -.229E-03
0.925E+02 0.418E+02 -.201E+03 -.912E+02 -.573E+02 0.204E+03 -.132E+01 0.154E+02 -.349E+01 0.668E-04 0.175E-03 -.133E-05
-.687E+01 -.119E+03 0.653E+02 -.662E+01 0.119E+03 -.702E+02 0.134E+02 0.713E-01 0.505E+01 0.902E-04 -.201E-06 -.123E-03
-.338E+02 0.125E+03 0.493E-01 0.329E+02 -.125E+03 0.446E+00 0.109E+01 0.863E+00 0.716E-01 0.125E-03 -.249E-03 -.124E-03
-.652E+02 0.771E+02 -.209E+03 0.531E+02 -.823E+02 0.213E+03 0.126E+02 0.514E+01 -.441E+01 0.213E-04 -.469E-04 -.127E-03
-.674E+02 0.179E+03 0.100E+03 0.532E+02 -.180E+03 -.106E+03 0.141E+02 0.111E+01 0.610E+01 -.127E-03 0.138E-03 -.130E-04
0.430E+02 0.271E+02 -.721E+02 -.446E+02 -.297E+02 0.763E+02 0.163E+01 0.265E+01 -.424E+01 -.368E-04 -.683E-05 0.430E-04
0.786E+01 -.741E+02 -.420E+02 -.672E+01 0.789E+02 0.437E+02 -.113E+01 -.486E+01 -.174E+01 -.221E-04 0.314E-04 0.254E-04
0.445E+02 -.484E+02 0.768E+02 -.506E+02 0.520E+02 -.807E+02 0.608E+01 -.356E+01 0.389E+01 0.591E-04 -.285E-04 -.273E-05
0.260E+02 0.631E+02 -.496E+02 -.268E+02 -.654E+02 0.544E+02 0.756E+00 0.233E+01 -.481E+01 -.605E-05 -.381E-04 0.181E-05
-.371E+02 0.601E+02 0.334E+02 0.418E+02 -.620E+02 -.353E+02 -.466E+01 0.192E+01 0.197E+01 0.229E-04 -.376E-04 -.282E-04
0.487E+02 0.579E+02 0.412E+02 -.526E+02 -.596E+02 -.445E+02 0.386E+01 0.167E+01 0.330E+01 -.236E-05 -.290E-04 -.254E-04
0.708E+02 0.140E+02 0.471E+02 -.747E+02 -.134E+02 -.508E+02 0.385E+01 -.586E+00 0.369E+01 0.621E-05 -.363E-05 0.109E-04
0.561E+02 0.404E+02 -.473E+02 -.584E+02 -.421E+02 0.518E+02 0.231E+01 0.178E+01 -.449E+01 -.565E-05 0.783E-05 -.286E-05
0.234E+01 0.678E+02 0.275E+02 0.900E+00 -.717E+02 -.292E+02 -.324E+01 0.395E+01 0.174E+01 -.203E-04 0.114E-04 0.126E-05
0.641E+02 -.610E+02 0.923E+02 -.688E+02 0.651E+02 -.979E+02 0.464E+01 -.409E+01 0.559E+01 -.392E-04 0.208E-04 -.499E-04
0.113E+03 0.103E+01 -.444E+02 -.120E+03 -.298E+01 0.477E+02 0.740E+01 0.194E+01 -.329E+01 0.165E-03 0.614E-04 -.525E-04
-.132E+02 -.348E+02 0.480E+02 0.142E+02 0.357E+02 -.508E+02 -.104E+01 -.880E+00 0.283E+01 0.374E-04 0.147E-04 -.240E-04
0.716E+01 -.624E+02 -.272E+02 -.724E+01 0.649E+02 0.291E+02 0.708E-01 -.244E+01 -.190E+01 0.309E-04 0.400E-04 -.574E-05
-.154E+02 0.412E+02 -.825E+01 0.169E+02 -.433E+02 0.983E+01 -.148E+01 0.214E+01 -.158E+01 0.350E-04 -.168E-04 -.175E-04
-.777E+01 0.230E+02 0.555E+02 0.786E+01 -.237E+02 -.585E+02 -.971E-01 0.751E+00 0.298E+01 0.364E-04 -.705E-05 -.113E-04
0.249E+02 0.597E+02 -.116E+01 -.269E+02 -.618E+02 -.109E+00 0.193E+01 0.205E+01 0.127E+01 0.182E-04 -.611E-04 -.411E-04
-.181E+02 0.434E+02 -.311E+02 0.206E+02 -.449E+02 0.324E+02 -.249E+01 0.146E+01 -.123E+01 0.676E-04 -.402E-04 -.169E-04
0.855E+02 -.181E+02 -.251E+02 -.922E+02 0.202E+02 0.239E+02 0.672E+01 -.215E+01 0.122E+01 -.184E-03 0.734E-04 -.137E-04
-.181E+02 -.444E+02 -.781E+02 0.214E+02 0.488E+02 0.829E+02 -.327E+01 -.434E+01 -.473E+01 0.101E-03 0.137E-03 0.136E-03
-.447E+02 -.379E+02 0.672E+02 0.497E+02 0.400E+02 -.721E+02 -.493E+01 -.213E+01 0.486E+01 0.485E-04 0.103E-04 -.541E-04
-.208E+01 -.551E+02 -.592E+02 0.302E+01 0.584E+02 0.654E+02 -.931E+00 -.328E+01 -.628E+01 0.256E-04 0.213E-04 0.308E-04
-.206E+02 -.100E+02 -.856E+02 0.201E+02 0.101E+02 0.908E+02 0.510E+00 -.726E-01 -.524E+01 -.805E-05 -.297E-05 0.170E-04
-.932E+02 0.158E+02 -.691E+01 0.980E+02 -.176E+02 0.601E+01 -.489E+01 0.177E+01 0.898E+00 -.160E-05 -.945E-05 -.141E-04
-.370E+02 -.612E+02 0.751E+02 0.401E+02 0.679E+02 -.781E+02 -.313E+01 -.673E+01 0.299E+01 -.261E-05 -.396E-04 -.222E-04
0.153E+02 -.464E+01 -.809E+02 -.154E+02 0.377E+01 0.861E+02 0.647E-01 0.880E+00 -.530E+01 -.201E-05 -.629E-05 0.315E-04
0.443E+02 0.262E+02 0.548E+01 -.475E+02 -.300E+02 -.777E+01 0.318E+01 0.374E+01 0.230E+01 0.509E-05 -.190E-04 -.146E-05
0.421E+02 -.637E+02 -.896E+01 -.443E+02 0.685E+02 0.805E+01 0.221E+01 -.478E+01 0.911E+00 -.119E-05 0.211E-05 0.708E-05
0.113E+02 -.816E+02 0.140E+02 -.115E+02 0.866E+02 -.162E+02 0.164E+00 -.493E+01 0.215E+01 -.765E-06 -.747E-04 0.381E-04
0.427E+01 -.353E+02 -.734E+02 -.402E+01 0.358E+02 0.787E+02 -.248E+00 -.580E+00 -.532E+01 -.613E-05 -.197E-04 -.140E-04
0.625E+02 -.142E+02 -.697E+00 -.673E+02 0.119E+02 -.388E+00 0.476E+01 0.232E+01 0.108E+01 0.461E-04 0.390E-05 0.238E-04
-.363E+02 -.879E+02 0.871E+02 0.385E+02 0.941E+02 -.922E+02 -.216E+01 -.623E+01 0.508E+01 -.154E-05 -.609E-04 -.122E-04
-.374E+02 -.889E+02 -.719E+02 0.378E+02 0.946E+02 0.776E+02 -.385E+00 -.588E+01 -.574E+01 -.213E-05 -.130E-03 -.943E-04
-.458E+02 0.149E+02 0.510E+02 0.465E+02 -.150E+02 -.539E+02 -.698E+00 0.168E+00 0.296E+01 0.641E-05 -.333E-04 -.937E-05
-.707E+02 0.256E+02 -.191E+02 0.732E+02 -.264E+02 0.208E+02 -.245E+01 0.851E+00 -.170E+01 -.453E-05 -.338E-04 -.244E-04
0.380E+02 0.427E+02 -.547E+00 -.407E+02 -.440E+02 0.154E+01 0.264E+01 0.132E+01 -.985E+00 0.572E-04 -.758E-05 -.253E-04
0.728E+01 0.598E+00 0.517E+02 -.780E+01 0.114E+01 -.541E+02 0.523E+00 -.177E+01 0.247E+01 0.392E-04 -.480E-04 0.154E-04
0.388E+02 -.250E+01 -.268E+02 -.412E+02 0.446E+01 0.270E+02 0.237E+01 -.195E+01 -.192E+00 0.279E-04 -.181E-04 -.317E-05
0.185E+02 0.567E+02 -.246E+02 -.195E+02 -.595E+02 0.250E+02 0.107E+01 0.284E+01 -.355E+00 0.286E-04 0.138E-04 -.330E-04
-.262E+02 -.580E+02 -.561E+02 0.274E+02 0.650E+02 0.579E+02 -.120E+01 -.691E+01 -.181E+01 -.315E-05 -.267E-04 -.192E-04
-.749E+02 0.563E+02 -.463E+02 0.804E+02 -.603E+02 0.479E+02 -.561E+01 0.405E+01 -.165E+01 -.125E-04 0.697E-05 -.386E-04
-.696E+02 0.113E+02 0.645E+02 0.746E+02 -.985E+01 -.691E+02 -.511E+01 -.152E+01 0.472E+01 -.138E-03 -.395E-05 0.132E-03
-.338E+02 0.837E+02 -.324E+02 0.357E+02 -.893E+02 0.368E+02 -.190E+01 0.552E+01 -.429E+01 -.587E-04 0.179E-03 -.990E-04
-----------------------------------------------------------------------------------------------
0.377E+02 -.585E+02 -.336E+02 0.156E-12 0.142E-12 0.377E-12 -.377E+02 0.585E+02 0.336E+02 0.177E-02 -.155E-02 -.304E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.16291 10.57923 4.64241 -0.048306 0.004963 0.001241
7.70892 7.96411 3.92911 -0.035755 -0.007360 -0.006960
3.80157 9.14977 3.17228 -0.008979 0.008243 -0.012212
19.66197 12.75718 7.53922 0.001130 -0.092891 -0.013847
16.76593 11.58515 7.59668 0.047813 -0.044897 0.021670
18.14840 15.49463 7.53913 0.012733 0.007621 -0.001902
7.77290 9.82636 4.02057 0.158006 0.039289 0.097281
4.75254 10.74204 3.43683 0.008758 0.008221 -0.005751
10.51999 10.82439 5.17037 0.126586 -0.027912 -0.018393
13.19000 9.51748 5.15974 0.000798 0.024099 0.021737
10.95964 8.47646 7.03534 -0.027920 0.076846 -0.079356
18.47307 11.46824 6.84349 -0.079259 0.187476 -0.105155
19.57505 14.48683 6.86428 -0.042461 0.003191 -0.068817
19.38812 8.42082 6.77730 -0.096309 -0.158438 -0.242576
17.43189 6.39731 5.70962 0.006212 -0.230068 -0.343867
17.29049 7.29339 8.64098 -0.428655 -0.267009 -0.739131
8.14958 10.46056 2.54094 -0.021316 0.023331 -0.015544
8.98144 10.24239 5.07926 -0.198165 -0.064553 -0.090565
5.47273 11.25727 2.01389 0.033723 -0.021781 0.070657
3.69640 11.96129 3.86327 0.029874 0.004366 -0.019474
18.35652 11.63957 5.19874 0.055817 0.025969 0.050614
19.07843 9.97915 7.19078 0.017077 -0.053540 0.081826
19.44449 14.26260 5.20712 -0.011714 -0.019361 0.048969
20.99797 15.32543 7.08266 0.046661 0.113185 0.111087
11.56716 9.56733 5.79526 -0.025702 0.016443 -0.015241
10.07226 9.22366 8.31084 -0.087394 -0.017637 -0.030415
13.85538 11.11013 5.23923 -0.051935 -0.013225 0.110458
18.02544 7.36614 7.02854 0.140721 0.297463 0.566563
18.33935 7.68402 9.92157 0.534180 0.010314 0.423036
18.45664 5.12479 5.12703 -0.063893 0.260069 -0.104776
5.81243 10.01639 5.52485 0.009819 -0.001672 0.006659
6.39788 11.59914 4.99617 0.008044 -0.003195 -0.007673
7.39368 10.88871 2.08733 0.005163 -0.017030 -0.003924
7.54648 7.49907 4.91229 -0.000458 0.009668 0.018800
8.65826 7.58011 3.52851 0.028666 -0.016198 -0.008956
6.90636 7.63227 3.25291 -0.005145 -0.017842 -0.004434
3.01136 9.28143 2.41626 0.008246 -0.007562 0.011956
3.32699 8.79736 4.10169 0.003951 0.002992 -0.001763
4.47016 8.35003 2.81939 -0.002351 -0.000907 0.001923
4.91337 11.72704 1.37687 -0.030101 0.025143 -0.037453
2.84318 11.70656 4.24401 -0.032429 -0.007750 0.012704
11.02109 11.23344 3.82643 -0.014548 -0.004588 0.025629
10.48043 11.99779 6.09075 -0.007647 0.000744 0.006857
13.91028 8.46503 5.94478 0.001383 0.006895 -0.003942
13.24278 9.15982 3.71065 -0.006307 0.000109 -0.011707
10.02294 7.49358 6.42097 -0.012391 -0.025359 0.006168
12.14485 7.79588 7.61888 0.042880 -0.025351 0.033073
9.12126 9.54143 8.13169 0.029386 -0.018150 0.007335
10.53475 9.84731 8.96666 0.039196 0.029623 0.033062
14.55618 11.40296 4.56462 0.061522 0.014134 -0.049097
13.99920 11.56980 6.13713 0.006189 -0.027932 -0.064221
19.54740 12.78168 8.63588 0.016338 0.022700 0.028360
20.68609 12.39067 7.34100 -0.024421 0.005906 0.006097
18.74858 12.47167 4.85650 -0.032712 -0.039311 0.034460
16.76396 11.40893 8.68313 0.018998 0.004383 -0.015879
16.12114 10.82608 7.12874 -0.033884 -0.005021 0.011977
16.31937 12.57273 7.40739 -0.010774 0.018937 0.002234
18.12638 16.50201 7.09580 -0.001514 0.004750 -0.005685
18.21413 15.60943 8.63236 0.007441 -0.002256 0.008662
17.18442 15.01395 7.31762 -0.014322 -0.013386 -0.007755
19.69712 15.00362 4.63481 0.005760 0.021882 -0.013631
21.01443 16.01478 7.76748 0.001149 -0.089033 -0.092869
19.72953 8.31702 5.32031 0.016213 0.024249 0.082737
20.56216 8.01169 7.59606 0.021415 -0.011300 0.044372
16.17494 5.76957 6.20668 -0.021135 -0.000645 0.006108
17.19147 7.26125 4.51389 0.007093 -0.032410 0.066877
16.15263 8.25664 8.73777 0.040698 0.008288 0.008539
16.78654 5.89284 8.81123 0.070729 0.089196 0.027463
18.51627 8.65374 10.16612 -0.017828 0.054080 0.026933
19.15046 7.10687 10.14765 -0.135756 0.072460 -0.037469
19.19861 5.34702 4.46341 -0.078404 -0.028581 0.075044
18.73363 4.36098 5.73400 0.039521 -0.113080 0.081270
-----------------------------------------------------------------------------------
total drift: -0.048046 -0.015044 0.013856
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5002076618 eV
energy without entropy= -383.5381965526 energy(sigma->0) = -383.51287063
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.177
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.192
4 0.672 1.492 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.672 1.505 0.017 2.193
7 0.667 0.958 0.331 1.956
8 0.672 0.957 0.317 1.946
9 0.677 0.961 0.267 1.905
10 0.678 0.983 0.239 1.900
11 0.680 0.982 0.235 1.897
12 0.666 0.959 0.335 1.960
13 0.672 0.959 0.318 1.950
14 0.673 0.964 0.274 1.911
15 0.678 0.982 0.238 1.898
16 0.680 0.982 0.238 1.900
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.947 0.010 4.201
22 1.234 2.980 0.005 4.219
23 1.242 2.952 0.010 4.204
24 1.245 2.943 0.010 4.198
25 0.974 2.193 0.006 3.173
26 0.964 2.235 0.014 3.213
27 0.964 2.236 0.014 3.213
28 0.974 2.194 0.006 3.174
29 0.962 2.245 0.014 3.221
30 0.964 2.231 0.014 3.209
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 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
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 0.161
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 0.153
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.166
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
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 0.164
61 0.154 0.006 0.000 0.160
62 0.154 0.006 0.000 0.160
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.152 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.164
71 0.160 0.004 0.000 0.164
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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): 713.364
User time (sec): 639.423
System time (sec): 73.942
Elapsed time (sec): 712.907
Maximum memory used (kb): 1303248.
Average memory used (kb): N/A
Minor page faults: 401011
Major page faults: 0
Voluntary context switches: 11646