iterations/neb0_image05_iter54_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 09:23:10
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 0.214 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.266 0.397 0.275- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.136 0.456 0.225- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.650 0.640 0.489- 53 1.10 52 1.11 12 1.86 13 1.86
5 0.556 0.582 0.503- 55 1.09 56 1.09 57 1.11 12 1.85
6 0.597 0.776 0.489- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.268 0.490 0.282- 18 1.64 17 1.66 2 1.87 1 1.88
8 0.167 0.535 0.243- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.359 0.540 0.358- 42 1.48 43 1.49 18 1.66 25 1.75
10 0.445 0.473 0.352- 44 1.49 45 1.50 27 1.74 25 1.74
11 0.373 0.422 0.482- 46 1.49 47 1.49 26 1.73 25 1.75
12 0.610 0.576 0.445- 22 1.65 21 1.65 5 1.85 4 1.86
13 0.645 0.726 0.444- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.638 0.422 0.438- 63 1.49 64 1.49 22 1.64 28 1.73
15 0.572 0.321 0.367- 66 1.48 65 1.49 30 1.72 28 1.77
16 0.567 0.366 0.561- 68 1.48 67 1.50 28 1.76 29 1.76
17 0.280 0.521 0.183- 33 0.98 7 1.66
18 0.307 0.511 0.353- 7 1.64 9 1.66
19 0.191 0.562 0.148- 40 0.97 8 1.67
20 0.132 0.596 0.271- 41 0.97 8 1.67
21 0.602 0.585 0.337- 54 0.98 12 1.65
22 0.629 0.500 0.466- 14 1.64 12 1.65
23 0.640 0.715 0.333- 61 0.97 13 1.68
24 0.692 0.768 0.458- 62 0.97 13 1.67
25 0.392 0.475 0.399- 10 1.74 9 1.75 11 1.75
26 0.344 0.460 0.568- 48 1.02 49 1.02 11 1.73
27 0.461 0.557 0.347- 51 1.02 50 1.02 10 1.74
28 0.592 0.371 0.456- 14 1.73 16 1.76 15 1.77
29 0.604 0.386 0.649- 70 0.99 69 0.99 16 1.76
30 0.607 0.258 0.329- 71 1.03 72 1.03 15 1.72
31 0.202 0.499 0.382- 1 1.10
32 0.222 0.578 0.347- 1 1.10
33 0.255 0.543 0.153- 17 0.98
34 0.260 0.373 0.341- 2 1.10
35 0.297 0.377 0.249- 2 1.10
36 0.239 0.380 0.230- 2 1.10
37 0.109 0.462 0.175- 3 1.10
38 0.120 0.438 0.287- 3 1.10
39 0.158 0.416 0.201- 3 1.10
40 0.173 0.585 0.105- 19 0.97
41 0.103 0.583 0.297- 20 0.97
42 0.375 0.559 0.268- 9 1.48
43 0.358 0.598 0.420- 9 1.49
44 0.472 0.427 0.408- 10 1.49
45 0.448 0.450 0.257- 10 1.50
46 0.342 0.372 0.443- 11 1.49
47 0.413 0.388 0.521- 11 1.49
48 0.313 0.476 0.557- 26 1.02
49 0.360 0.491 0.612- 26 1.02
50 0.490 0.566 0.315- 27 1.02
51 0.462 0.580 0.407- 27 1.02
52 0.644 0.641 0.562- 4 1.11
53 0.684 0.623 0.477- 4 1.10
54 0.616 0.625 0.311- 21 0.98
55 0.556 0.576 0.576- 5 1.09
56 0.539 0.539 0.474- 5 1.09
57 0.538 0.628 0.485- 5 1.11
58 0.596 0.826 0.459- 6 1.10
59 0.599 0.782 0.562- 6 1.10
60 0.565 0.752 0.474- 6 1.10
61 0.648 0.752 0.295- 23 0.97
62 0.692 0.803 0.504- 24 0.97
63 0.649 0.417 0.341- 14 1.49
64 0.677 0.402 0.493- 14 1.49
65 0.531 0.289 0.400- 15 1.49
66 0.564 0.364 0.288- 15 1.48
67 0.530 0.416 0.570- 16 1.50
68 0.550 0.297 0.574- 16 1.48
69 0.609 0.434 0.664- 29 0.99
70 0.629 0.357 0.662- 29 0.99
71 0.632 0.269 0.285- 30 1.03
72 0.616 0.219 0.370- 30 1.03
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)
0.213739420 0.527200770 0.323191700
0.265564070 0.396635690 0.275302750
0.135524100 0.455709770 0.224896830
0.649862750 0.639896520 0.488776480
0.555993990 0.581685440 0.503378860
0.596826560 0.775919020 0.488622230
0.267620170 0.489897610 0.281984870
0.167079010 0.535391420 0.242545690
0.358592570 0.539626240 0.357839640
0.445316880 0.473396080 0.351539030
0.373079500 0.421766620 0.482481040
0.610147390 0.576445710 0.445185490
0.644892670 0.726191520 0.443569610
0.637739250 0.422115280 0.437615360
0.572410530 0.320819780 0.366594100
0.567065190 0.366204620 0.561371110
0.280048790 0.521468410 0.183072460
0.306852640 0.511125860 0.353026400
0.191256440 0.561953550 0.148338100
0.131615890 0.595959470 0.270883430
0.602188250 0.584573890 0.336777250
0.628691970 0.500396540 0.465698730
0.640040340 0.714803460 0.333257510
0.692211020 0.768487840 0.458470220
0.392407200 0.475306200 0.398586860
0.344080860 0.459748780 0.568213300
0.460602770 0.557025870 0.346787360
0.592191320 0.370510610 0.455754020
0.603571010 0.385935970 0.649100830
0.606634340 0.258132500 0.328787580
0.202201420 0.498747250 0.381771140
0.221824440 0.578006250 0.347102350
0.255009880 0.543158070 0.152841530
0.260280740 0.373336190 0.340897760
0.297252510 0.377395890 0.248517330
0.238805680 0.379939010 0.230396730
0.109043480 0.462288280 0.174947540
0.119904980 0.438382150 0.287178140
0.157662140 0.415543470 0.201404060
0.172501820 0.584884930 0.105378230
0.103242590 0.583201740 0.296589860
0.374834440 0.559351790 0.268433300
0.357987270 0.598077750 0.419627710
0.472316210 0.426782870 0.407502760
0.448426710 0.450396080 0.256813880
0.341687830 0.372254670 0.442934680
0.412927010 0.387937310 0.521421640
0.312526410 0.476493910 0.556842680
0.359950440 0.490780040 0.611827000
0.490038800 0.566336570 0.314919590
0.461684600 0.579785720 0.407341470
0.644142600 0.640874280 0.561555400
0.684281460 0.622942930 0.477220130
0.615800550 0.624512390 0.310727660
0.556175440 0.576377190 0.575845230
0.538686910 0.538772640 0.474389970
0.537875470 0.628284430 0.485229130
0.595884310 0.826394430 0.459186060
0.598786960 0.781676660 0.561615240
0.564636490 0.751911330 0.473601350
0.647935960 0.751859350 0.294631270
0.692414610 0.802601270 0.504283620
0.648880040 0.417343810 0.340922310
0.676932990 0.401807430 0.492618940
0.530686580 0.289148100 0.400347930
0.564298300 0.363903220 0.287776740
0.529880370 0.415634740 0.569708590
0.550333600 0.296987030 0.573644830
0.608644270 0.433570500 0.663856120
0.629212360 0.356756200 0.662087270
0.631765870 0.269112940 0.284553380
0.616466420 0.219421080 0.369668750
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)
0.21373942 0.52720077 0.32319170
0.26556407 0.39663569 0.27530275
0.13552410 0.45570977 0.22489683
0.64986275 0.63989652 0.48877648
0.55599399 0.58168544 0.50337886
0.59682656 0.77591902 0.48862223
0.26762017 0.48989761 0.28198487
0.16707901 0.53539142 0.24254569
0.35859257 0.53962624 0.35783964
0.44531688 0.47339608 0.35153903
0.37307950 0.42176662 0.48248104
0.61014739 0.57644571 0.44518549
0.64489267 0.72619152 0.44356961
0.63773925 0.42211528 0.43761536
0.57241053 0.32081978 0.36659410
0.56706519 0.36620462 0.56137111
0.28004879 0.52146841 0.18307246
0.30685264 0.51112586 0.35302640
0.19125644 0.56195355 0.14833810
0.13161589 0.59595947 0.27088343
0.60218825 0.58457389 0.33677725
0.62869197 0.50039654 0.46569873
0.64004034 0.71480346 0.33325751
0.69221102 0.76848784 0.45847022
0.39240720 0.47530620 0.39858686
0.34408086 0.45974878 0.56821330
0.46060277 0.55702587 0.34678736
0.59219132 0.37051061 0.45575402
0.60357101 0.38593597 0.64910083
0.60663434 0.25813250 0.32878758
0.20220142 0.49874725 0.38177114
0.22182444 0.57800625 0.34710235
0.25500988 0.54315807 0.15284153
0.26028074 0.37333619 0.34089776
0.29725251 0.37739589 0.24851733
0.23880568 0.37993901 0.23039673
0.10904348 0.46228828 0.17494754
0.11990498 0.43838215 0.28717814
0.15766214 0.41554347 0.20140406
0.17250182 0.58488493 0.10537823
0.10324259 0.58320174 0.29658986
0.37483444 0.55935179 0.26843330
0.35798727 0.59807775 0.41962771
0.47231621 0.42678287 0.40750276
0.44842671 0.45039608 0.25681388
0.34168783 0.37225467 0.44293468
0.41292701 0.38793731 0.52142164
0.31252641 0.47649391 0.55684268
0.35995044 0.49078004 0.61182700
0.49003880 0.56633657 0.31491959
0.46168460 0.57978572 0.40734147
0.64414260 0.64087428 0.56155540
0.68428146 0.62294293 0.47722013
0.61580055 0.62451239 0.31072766
0.55617544 0.57637719 0.57584523
0.53868691 0.53877264 0.47438997
0.53787547 0.62828443 0.48522913
0.59588431 0.82639443 0.45918606
0.59878696 0.78167666 0.56161524
0.56463649 0.75191133 0.47360135
0.64793596 0.75185935 0.29463127
0.69241461 0.80260127 0.50428362
0.64888004 0.41734381 0.34092231
0.67693299 0.40180743 0.49261894
0.53068658 0.28914810 0.40034793
0.56429830 0.36390322 0.28777674
0.52988037 0.41563474 0.56970859
0.55033360 0.29698703 0.57364483
0.60864427 0.43357050 0.66385612
0.62921236 0.35675620 0.66208727
0.63176587 0.26911294 0.28455338
0.61646642 0.21942108 0.36966875
position of ions in cartesian coordinates (Angst):
6.41218260 10.54401540 4.84787550
7.96692210 7.93271380 4.12954125
4.06572300 9.11419540 3.37345245
19.49588250 12.79793040 7.33164720
16.67981970 11.63370880 7.55068290
17.90479680 15.51838040 7.32933345
8.02860510 9.79795220 4.22977305
5.01237030 10.70782840 3.63818535
10.75777710 10.79252480 5.36759460
13.35950640 9.46792160 5.27308545
11.19238500 8.43533240 7.23721560
18.30442170 11.52891420 6.67778235
19.34678010 14.52383040 6.65354415
19.13217750 8.44230560 6.56423040
17.17231590 6.41639560 5.49891150
17.01195570 7.32409240 8.42056665
8.40146370 10.42936820 2.74608690
9.20557920 10.22251720 5.29539600
5.73769320 11.23907100 2.22507150
3.94847670 11.91918940 4.06325145
18.06564750 11.69147780 5.05165875
18.86075910 10.00793080 6.98548095
19.20121020 14.29606920 4.99886265
20.76633060 15.36975680 6.87705330
11.77221600 9.50612400 5.97880290
10.32242580 9.19497560 8.52319950
13.81808310 11.14051740 5.20181040
17.76573960 7.41021220 6.83631030
18.10713030 7.71871940 9.73651245
18.19903020 5.16265000 4.93181370
6.06604260 9.97494500 5.72656710
6.65473320 11.56012500 5.20653525
7.65029640 10.86316140 2.29262295
7.80842220 7.46672380 5.11346640
8.91757530 7.54791780 3.72775995
7.16417040 7.59878020 3.45595095
3.27130440 9.24576560 2.62421310
3.59714940 8.76764300 4.30767210
4.72986420 8.31086940 3.02106090
5.17505460 11.69769860 1.58067345
3.09727770 11.66403480 4.44884790
11.24503320 11.18703580 4.02649950
10.73961810 11.96155500 6.29441565
14.16948630 8.53565740 6.11254140
13.45280130 9.00792160 3.85220820
10.25063490 7.44509340 6.64402020
12.38781030 7.75874620 7.82132460
9.37579230 9.52987820 8.35264020
10.79851320 9.81560080 9.17740500
14.70116400 11.32673140 4.72379385
13.85053800 11.59571440 6.11012205
19.32427800 12.81748560 8.42333100
20.52844380 12.45885860 7.15830195
18.47401650 12.49024780 4.66091490
16.68526320 11.52754380 8.63767845
16.16060730 10.77545280 7.11584955
16.13626410 12.56568860 7.27843695
17.87652930 16.52788860 6.88779090
17.96360880 15.63353320 8.42422860
16.93909470 15.03822660 7.10402025
19.43807880 15.03718700 4.41946905
20.77243830 16.05202540 7.56425430
19.46640120 8.34687620 5.11383465
20.30798970 8.03614860 7.38928410
15.92059740 5.78296200 6.00521895
16.92894900 7.27806440 4.31665110
15.89641110 8.31269480 8.54562885
16.51000800 5.93974060 8.60467245
18.25932810 8.67141000 9.95784180
18.87637080 7.13512400 9.93130905
18.95297610 5.38225880 4.26830070
18.49399260 4.38842160 5.54503125
--------------------------------------------------------------------------------------------------------
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 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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 2382
Maximum index for augmentation-charges 1425 (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) : 0.1449735E+04 (-0.4422613E+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 = 14602.50672697
-Hartree energ DENC = -20117.80790147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06422021
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02894085
eigenvalues EBANDS = -1104.90704334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.73489540 eV
energy without entropy = 1449.70595455 energy(sigma->0) = 1449.72524845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218360E+04 (-0.1141307E+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 = 14602.50672697
-Hartree energ DENC = -20117.80790147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06422021
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06114331
eigenvalues EBANDS = -2323.29959243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.37454878 eV
energy without entropy = 231.31340547 energy(sigma->0) = 231.35416768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5931678E+03 (-0.5899758E+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 = 14602.50672697
-Hartree energ DENC = -20117.80790147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06422021
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02082098
eigenvalues EBANDS = -2916.42703131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.79321243 eV
energy without entropy = -361.81403341 energy(sigma->0) = -361.80015276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7146958E+02 (-0.7121801E+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 = 14602.50672697
-Hartree energ DENC = -20117.80790147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06422021
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03583515
eigenvalues EBANDS = -2987.91162892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.26279587 eV
energy without entropy = -433.29863102 energy(sigma->0) = -433.27474092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1652045E+01 (-0.1649201E+01)
number of electron 184.0000086 magnetization
augmentation part 8.2860751 magnetization
Broyden mixing:
rms(total) = 0.42685E+01 rms(broyden)= 0.42660E+01
rms(prec ) = 0.44286E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20117.80790147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06422021
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03655984
eigenvalues EBANDS = -2989.56439877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.91484103 eV
energy without entropy = -434.95140087 energy(sigma->0) = -434.92702765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4606665E+02 (-0.1482062E+02)
number of electron 184.0000072 magnetization
augmentation part 6.3917811 magnetization
Broyden mixing:
rms(total) = 0.20860E+01 rms(broyden)= 0.20852E+01
rms(prec ) = 0.21243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1517
1.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20546.90265725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.39327591
PAW double counting = 10135.92564832 -9990.44346346
entropy T*S EENTRO = 0.04198951
eigenvalues EBANDS = -2534.61141979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.84819419 eV
energy without entropy = -388.89018370 energy(sigma->0) = -388.86219069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3476687E+01 (-0.1339205E+01)
number of electron 184.0000072 magnetization
augmentation part 6.0987942 magnetization
Broyden mixing:
rms(total) = 0.10414E+01 rms(broyden)= 0.10411E+01
rms(prec ) = 0.10665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
1.2867 1.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20690.11928903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.61963742
PAW double counting = 15058.47511942 -14913.72142000
entropy T*S EENTRO = 0.02713968
eigenvalues EBANDS = -2395.40112741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.37150735 eV
energy without entropy = -385.39864703 energy(sigma->0) = -385.38055391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1439024E+01 (-0.2482251E+00)
number of electron 184.0000072 magnetization
augmentation part 6.1933200 magnetization
Broyden mixing:
rms(total) = 0.43444E+00 rms(broyden)= 0.43438E+00
rms(prec ) = 0.45337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2637 1.0723 1.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20763.40845678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.59715539
PAW double counting = 17278.04163294 -17133.50159805
entropy T*S EENTRO = 0.02134262
eigenvalues EBANDS = -2324.43099180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.93248310 eV
energy without entropy = -383.95382572 energy(sigma->0) = -383.93959731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5772817E+00 (-0.8565875E-01)
number of electron 184.0000071 magnetization
augmentation part 6.1673537 magnetization
Broyden mixing:
rms(total) = 0.12828E+00 rms(broyden)= 0.12812E+00
rms(prec ) = 0.14876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3289
2.2845 1.1213 0.9548 0.9548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20846.31755587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.73388903
PAW double counting = 18962.39933349 -18818.16200299
entropy T*S EENTRO = 0.04043979
eigenvalues EBANDS = -2244.79773746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35520142 eV
energy without entropy = -383.39564122 energy(sigma->0) = -383.36868135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4756949E-01 (-0.6257747E-01)
number of electron 184.0000072 magnetization
augmentation part 6.1579120 magnetization
Broyden mixing:
rms(total) = 0.10408E+00 rms(broyden)= 0.10386E+00
rms(prec ) = 0.12092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
2.3114 1.1294 0.9719 0.7642 0.7642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20864.91671279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21771185
PAW double counting = 19032.70220248 -18888.43479525
entropy T*S EENTRO = 0.04099341
eigenvalues EBANDS = -2226.66546421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30763193 eV
energy without entropy = -383.34862535 energy(sigma->0) = -383.32129641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3706678E-01 (-0.1611301E-01)
number of electron 184.0000072 magnetization
augmentation part 6.1537441 magnetization
Broyden mixing:
rms(total) = 0.93565E-01 rms(broyden)= 0.93282E-01
rms(prec ) = 0.11065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1287
2.2455 1.4139 1.0304 1.0304 0.5260 0.5260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20873.62105202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42262143
PAW double counting = 19062.03087179 -18917.74271744
entropy T*S EENTRO = 0.04921976
eigenvalues EBANDS = -2218.15794126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27056516 eV
energy without entropy = -383.31978492 energy(sigma->0) = -383.28697175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1110328E-01 (-0.2751987E-01)
number of electron 184.0000072 magnetization
augmentation part 6.1548530 magnetization
Broyden mixing:
rms(total) = 0.85383E-01 rms(broyden)= 0.85106E-01
rms(prec ) = 0.10072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1999
2.1292 2.1292 1.0752 1.0752 0.8239 0.8239 0.3429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20884.28900462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58363683
PAW double counting = 19044.16488511 -18899.83719516
entropy T*S EENTRO = 0.05517191
eigenvalues EBANDS = -2207.68538853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25946188 eV
energy without entropy = -383.31463379 energy(sigma->0) = -383.27785251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1219513E-01 (-0.2893937E-01)
number of electron 184.0000071 magnetization
augmentation part 6.1500946 magnetization
Broyden mixing:
rms(total) = 0.91554E-01 rms(broyden)= 0.91276E-01
rms(prec ) = 0.10364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1846
2.3843 2.3843 1.1297 1.1297 0.9150 0.6086 0.6086 0.3168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20906.34986928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96264463
PAW double counting = 19038.22115329 -18893.83629289
entropy T*S EENTRO = 0.04535159
eigenvalues EBANDS = -2186.03868666
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24726675 eV
energy without entropy = -383.29261834 energy(sigma->0) = -383.26238394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1877198E-01 (-0.8687234E-02)
number of electron 184.0000072 magnetization
augmentation part 6.1537276 magnetization
Broyden mixing:
rms(total) = 0.77956E-01 rms(broyden)= 0.77853E-01
rms(prec ) = 0.86824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0643
2.3897 2.3897 1.1214 1.1214 0.8883 0.5865 0.5865 0.3213 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20916.68972088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10777336
PAW double counting = 19028.29641600 -18883.88380863
entropy T*S EENTRO = 0.05187673
eigenvalues EBANDS = -2175.85946391
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22849476 eV
energy without entropy = -383.28037150 energy(sigma->0) = -383.24578701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3503586E-02 (-0.6374872E-03)
number of electron 184.0000072 magnetization
augmentation part 6.1525431 magnetization
Broyden mixing:
rms(total) = 0.57578E-01 rms(broyden)= 0.57565E-01
rms(prec ) = 0.65847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0754
2.5610 2.5610 1.1232 1.1232 0.9030 0.6659 0.6659 0.4121 0.4121 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20917.21320254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11414085
PAW double counting = 19026.64199873 -18882.22950038
entropy T*S EENTRO = 0.05145470
eigenvalues EBANDS = -2175.33831511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22499118 eV
energy without entropy = -383.27644588 energy(sigma->0) = -383.24214275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3998569E-02 (-0.1616417E-02)
number of electron 184.0000072 magnetization
augmentation part 6.1508745 magnetization
Broyden mixing:
rms(total) = 0.25316E-01 rms(broyden)= 0.25127E-01
rms(prec ) = 0.33104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0913
2.6953 2.6953 1.0988 1.0988 0.7121 0.7121 0.8782 0.7520 0.7520 0.3209
0.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20926.00748512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22421973
PAW double counting = 19013.37986116 -18868.95203072
entropy T*S EENTRO = 0.05086406
eigenvalues EBANDS = -2166.66485429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22099261 eV
energy without entropy = -383.27185666 energy(sigma->0) = -383.23794729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4003024E-02 (-0.5065538E-03)
number of electron 184.0000072 magnetization
augmentation part 6.1486343 magnetization
Broyden mixing:
rms(total) = 0.19726E-01 rms(broyden)= 0.19720E-01
rms(prec ) = 0.25810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1009
2.9279 2.6390 1.1834 1.1834 1.0027 1.0027 0.6845 0.6845 0.7358 0.5386
0.3282 0.3007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20933.78264698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32979014
PAW double counting = 19011.25823663 -18866.82588131
entropy T*S EENTRO = 0.05010307
eigenvalues EBANDS = -2159.00302975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22499563 eV
energy without entropy = -383.27509870 energy(sigma->0) = -383.24169665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8808743E-02 (-0.3058211E-03)
number of electron 184.0000072 magnetization
augmentation part 6.1465475 magnetization
Broyden mixing:
rms(total) = 0.17627E-01 rms(broyden)= 0.17569E-01
rms(prec ) = 0.21884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1726
3.6302 2.5173 1.4366 1.4366 0.6865 0.6865 0.9199 0.9199 0.9830 0.8797
0.5230 0.3225 0.3019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20940.97630959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38402783
PAW double counting = 18995.56790412 -18851.13206932
entropy T*S EENTRO = 0.04954177
eigenvalues EBANDS = -2151.87533175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23380438 eV
energy without entropy = -383.28334615 energy(sigma->0) = -383.25031830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9429890E-02 (-0.3310928E-03)
number of electron 184.0000072 magnetization
augmentation part 6.1464038 magnetization
Broyden mixing:
rms(total) = 0.13045E-01 rms(broyden)= 0.13031E-01
rms(prec ) = 0.15467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2140
4.0387 2.5207 1.6030 1.6030 0.9991 0.9991 1.0166 1.0166 0.6893 0.6893
0.5982 0.5982 0.3222 0.3015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20949.50238476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44545053
PAW double counting = 18979.06172323 -18834.62031995
entropy T*S EENTRO = 0.04965762
eigenvalues EBANDS = -2143.42579351
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24323427 eV
energy without entropy = -383.29289189 energy(sigma->0) = -383.25978681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8144984E-02 (-0.1458708E-03)
number of electron 184.0000072 magnetization
augmentation part 6.1468585 magnetization
Broyden mixing:
rms(total) = 0.12268E-01 rms(broyden)= 0.12266E-01
rms(prec ) = 0.13965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2547
4.4971 2.4561 2.0136 1.1873 1.1873 1.1968 1.1968 1.0904 0.6846 0.6846
0.7293 0.7293 0.5431 0.3222 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20953.57066807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46049815
PAW double counting = 18974.08832207 -18829.64649103
entropy T*S EENTRO = 0.04947713
eigenvalues EBANDS = -2139.38095007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25137925 eV
energy without entropy = -383.30085638 energy(sigma->0) = -383.26787163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6533801E-02 (-0.4274956E-04)
number of electron 184.0000072 magnetization
augmentation part 6.1466368 magnetization
Broyden mixing:
rms(total) = 0.69814E-02 rms(broyden)= 0.69629E-02
rms(prec ) = 0.81091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3844
5.9194 2.6296 2.4259 1.5122 1.5122 0.6869 0.6869 1.1609 0.9620 0.9620
0.9238 0.9238 0.6519 0.5695 0.3221 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20956.26727323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47302255
PAW double counting = 18977.75761908 -18833.31544225
entropy T*S EENTRO = 0.04991285
eigenvalues EBANDS = -2136.70418463
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25791305 eV
energy without entropy = -383.30782590 energy(sigma->0) = -383.27455067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5811706E-02 (-0.3910531E-04)
number of electron 184.0000072 magnetization
augmentation part 6.1466386 magnetization
Broyden mixing:
rms(total) = 0.35327E-02 rms(broyden)= 0.35205E-02
rms(prec ) = 0.42574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4191
6.2636 2.8315 2.4595 1.6111 1.6111 1.1615 1.1615 0.6869 0.6869 0.9870
0.9870 0.9296 0.8675 0.6947 0.5616 0.3221 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20958.60726454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47574787
PAW double counting = 18978.76957821 -18834.32599542
entropy T*S EENTRO = 0.04968448
eigenvalues EBANDS = -2134.37390793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26372476 eV
energy without entropy = -383.31340924 energy(sigma->0) = -383.28028625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4294011E-02 (-0.2399147E-04)
number of electron 184.0000072 magnetization
augmentation part 6.1467447 magnetization
Broyden mixing:
rms(total) = 0.30323E-02 rms(broyden)= 0.30237E-02
rms(prec ) = 0.34848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4489
6.6604 2.9814 2.4018 1.8448 1.8448 1.2067 1.1439 1.1439 0.9927 0.9927
0.6870 0.6870 0.8861 0.7122 0.7122 0.5588 0.3221 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20959.25824310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47206059
PAW double counting = 18982.07628482 -18837.63271866
entropy T*S EENTRO = 0.04990125
eigenvalues EBANDS = -2133.72373624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26801877 eV
energy without entropy = -383.31792001 energy(sigma->0) = -383.28465252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2992034E-02 (-0.1342531E-04)
number of electron 184.0000072 magnetization
augmentation part 6.1467006 magnetization
Broyden mixing:
rms(total) = 0.22338E-02 rms(broyden)= 0.22266E-02
rms(prec ) = 0.25224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5110
7.2442 3.4777 2.3853 2.3853 1.4303 1.4303 1.2520 1.2520 0.6870 0.6870
0.9949 0.9949 1.0381 0.8021 0.8021 0.6600 0.5626 0.3221 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20959.63011407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46658507
PAW double counting = 18984.43316198 -18839.98911750
entropy T*S EENTRO = 0.04979508
eigenvalues EBANDS = -2133.34975394
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27101080 eV
energy without entropy = -383.32080588 energy(sigma->0) = -383.28760916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1689975E-02 (-0.1001431E-04)
number of electron 184.0000072 magnetization
augmentation part 6.1466601 magnetization
Broyden mixing:
rms(total) = 0.23082E-02 rms(broyden)= 0.23073E-02
rms(prec ) = 0.25228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5261
7.5938 3.8123 2.3405 2.3405 1.5986 1.5986 1.3858 0.6870 0.6870 0.9941
0.9941 1.0702 1.0702 0.8751 0.8751 0.7075 0.7075 0.5607 0.3221 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20959.85281140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46327467
PAW double counting = 18985.72151719 -18841.27720647
entropy T*S EENTRO = 0.04977920
eigenvalues EBANDS = -2133.12568654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27270078 eV
energy without entropy = -383.32247998 energy(sigma->0) = -383.28929384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5373876E-03 (-0.1319703E-05)
number of electron 184.0000072 magnetization
augmentation part 6.1465908 magnetization
Broyden mixing:
rms(total) = 0.12265E-02 rms(broyden)= 0.12253E-02
rms(prec ) = 0.13584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5720
7.9926 4.0812 2.4911 2.4911 1.8151 1.8151 1.2247 1.2247 1.0481 1.0481
0.6870 0.6870 1.0111 1.0111 0.8575 0.8273 0.8273 0.6865 0.5612 0.3221
0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20959.91042960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46198157
PAW double counting = 18985.15284433 -18840.70868542
entropy T*S EENTRO = 0.04977538
eigenvalues EBANDS = -2133.06715700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27323816 eV
energy without entropy = -383.32301354 energy(sigma->0) = -383.28982996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4206242E-03 (-0.2212729E-05)
number of electron 184.0000072 magnetization
augmentation part 6.1465774 magnetization
Broyden mixing:
rms(total) = 0.85735E-03 rms(broyden)= 0.85476E-03
rms(prec ) = 0.95759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6067
7.9847 4.6238 2.5007 2.5007 2.1742 2.1742 0.6870 0.6870 1.0790 1.0790
1.1756 1.1756 1.0510 1.0510 1.0337 0.8623 0.8623 0.7643 0.6958 0.5612
0.3221 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20959.94542918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46088242
PAW double counting = 18984.56616673 -18840.12191006
entropy T*S EENTRO = 0.04978004
eigenvalues EBANDS = -2133.03158131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27365879 eV
energy without entropy = -383.32343883 energy(sigma->0) = -383.29025213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2968399E-03 (-0.8922672E-06)
number of electron 184.0000072 magnetization
augmentation part 6.1465878 magnetization
Broyden mixing:
rms(total) = 0.96322E-03 rms(broyden)= 0.95805E-03
rms(prec ) = 0.10772E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6039
8.2135 4.8125 2.3179 2.3179 2.3634 2.3634 1.3775 1.3775 1.0518 1.0518
0.6870 0.6870 1.0085 1.0085 1.0176 1.0176 0.8064 0.8064 0.7089 0.7089
0.5612 0.3221 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20959.95429158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46047547
PAW double counting = 18984.53310466 -18840.08906097
entropy T*S EENTRO = 0.04984284
eigenvalues EBANDS = -2133.02245862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27395563 eV
energy without entropy = -383.32379847 energy(sigma->0) = -383.29056991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1053300E-03 (-0.3499364E-06)
number of electron 184.0000072 magnetization
augmentation part 6.1465711 magnetization
Broyden mixing:
rms(total) = 0.59516E-03 rms(broyden)= 0.59443E-03
rms(prec ) = 0.65438E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6282
8.2992 5.2523 2.5308 2.5308 2.1750 2.1750 1.5354 1.5354 1.2500 1.0632
1.0632 0.6870 0.6870 1.0211 1.0211 0.9498 0.9498 0.8512 0.8512 0.7647
0.6992 0.5612 0.3221 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20959.96882281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46038978
PAW double counting = 18984.29393090 -18839.84995094
entropy T*S EENTRO = 0.04980192
eigenvalues EBANDS = -2133.00784238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27406096 eV
energy without entropy = -383.32386288 energy(sigma->0) = -383.29066160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8541295E-04 (-0.2675120E-06)
number of electron 184.0000072 magnetization
augmentation part 6.1465538 magnetization
Broyden mixing:
rms(total) = 0.47291E-03 rms(broyden)= 0.46879E-03
rms(prec ) = 0.52546E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6511
8.4615 5.5709 2.4365 2.4365 2.7369 2.5520 1.5743 1.5743 0.6870 0.6870
1.0596 1.0596 1.1942 0.9907 0.9907 1.0420 1.0420 0.3018 0.3221 0.8457
0.8457 0.5612 0.8433 0.7629 0.6997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20959.97802351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46043843
PAW double counting = 18984.32345368 -18839.87944342
entropy T*S EENTRO = 0.04976469
eigenvalues EBANDS = -2132.99876882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27414637 eV
energy without entropy = -383.32391106 energy(sigma->0) = -383.29073460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6056478E-04 (-0.2216873E-06)
number of electron 184.0000072 magnetization
augmentation part 6.1465712 magnetization
Broyden mixing:
rms(total) = 0.17658E-03 rms(broyden)= 0.17545E-03
rms(prec ) = 0.19633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6456
8.5468 5.8607 3.0979 2.4719 2.2260 2.2260 1.5494 1.5494 0.6870 0.6870
1.1668 1.1668 1.0684 1.0684 1.1903 1.0766 1.0766 0.3018 0.3221 0.8622
0.8622 0.8559 0.8559 0.5612 0.7007 0.7484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20959.99294272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46055939
PAW double counting = 18984.18828384 -18839.74425448
entropy T*S EENTRO = 0.04979595
eigenvalues EBANDS = -2132.98408149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27420694 eV
energy without entropy = -383.32400288 energy(sigma->0) = -383.29080558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2046578E-04 (-0.8574088E-07)
number of electron 184.0000072 magnetization
augmentation part 6.1465808 magnetization
Broyden mixing:
rms(total) = 0.16121E-03 rms(broyden)= 0.16086E-03
rms(prec ) = 0.18085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6956
8.7233 6.1077 3.4213 2.4920 2.4920 2.2373 2.2373 1.4900 1.4900 1.2514
1.2514 0.6870 0.6870 1.0524 1.0524 0.3018 0.3221 1.0192 1.0192 0.9212
0.9212 0.8501 0.8501 0.8897 0.5612 0.7008 0.7508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20959.99314608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46046713
PAW double counting = 18984.10312312 -18839.65910209
entropy T*S EENTRO = 0.04979726
eigenvalues EBANDS = -2132.98379930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27422740 eV
energy without entropy = -383.32402466 energy(sigma->0) = -383.29082649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2331776E-04 (-0.9615345E-07)
number of electron 184.0000072 magnetization
augmentation part 6.1465798 magnetization
Broyden mixing:
rms(total) = 0.15453E-03 rms(broyden)= 0.15433E-03
rms(prec ) = 0.16873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7004
8.7996 6.5082 3.8746 2.3459 2.3459 2.4557 2.4557 1.4764 1.4764 0.6870
0.6870 1.0588 1.0588 0.3018 0.3221 1.0576 1.0576 1.0680 1.0680 1.0856
0.8802 0.8802 0.9206 0.8605 0.8605 0.5612 0.7559 0.7003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20960.00217999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46058403
PAW double counting = 18984.17925123 -18839.73524240
entropy T*S EENTRO = 0.04979283
eigenvalues EBANDS = -2132.97488900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27425072 eV
energy without entropy = -383.32404355 energy(sigma->0) = -383.29084833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6149559E-05 (-0.3602691E-07)
number of electron 184.0000072 magnetization
augmentation part 6.1465798 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14602.50672697
-Hartree energ DENC = -20960.00514116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46061834
PAW double counting = 18984.16933577 -18839.72532538
entropy T*S EENTRO = 0.04978906
eigenvalues EBANDS = -2132.97196607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27425687 eV
energy without entropy = -383.32404593 energy(sigma->0) = -383.29085322
--------------------------------------------------------------------------------------------------------
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 -57.5143 2 -57.3721 3 -57.9272 4 -57.6607 5 -57.5121
6 -58.0559 7 -92.9944 8 -93.4585 9 -93.0145 10 -92.7416
11 -92.7889 12 -93.1209 13 -93.6153 14 -93.1303 15 -92.8623
16 -92.8974 17 -79.3177 18 -79.6734 19 -80.3822 20 -80.1900
21 -79.6109 22 -79.7788 23 -80.5021 24 -80.3009 25 -71.9833
26 -72.2664 27 -72.1270 28 -71.9765 29 -72.2045 30 -72.3726
31 -41.6594 32 -41.5552 33 -43.3905 34 -41.1691 35 -41.1230
36 -41.2368 37 -41.7381 38 -41.7706 39 -41.6957 40 -44.7047
41 -44.6466 42 -39.7056 43 -39.7722 44 -39.7113 45 -39.7291
46 -39.7105 47 -39.8086 48 -42.9317 49 -42.9419 50 -42.7582
51 -42.8676 52 -41.8140 53 -41.7373 54 -43.6642 55 -41.4673
56 -41.4093 57 -41.3399 58 -41.8295 59 -41.8510 60 -41.7903
61 -44.8289 62 -44.7524 63 -39.9473 64 -39.8001 65 -39.8863
66 -39.9058 67 -39.7916 68 -39.9544 69 -43.2429 70 -43.3086
71 -42.9681 72 -42.9655
E-fermi : -5.2273 XC(G=0): -1.0280 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0653 2.00000
2 -24.9549 2.00000
3 -24.5288 2.00000
4 -24.4006 2.00000
5 -24.2092 2.00000
6 -24.0294 2.00000
7 -23.6732 2.00000
8 -23.4965 2.00000
9 -20.5677 2.00000
10 -20.5671 2.00000
11 -20.4078 2.00000
12 -20.3369 2.00000
13 -19.5868 2.00000
14 -19.5341 2.00000
15 -17.3339 2.00000
16 -17.1882 2.00000
17 -16.8601 2.00000
18 -16.6562 2.00000
19 -16.4245 2.00000
20 -16.2285 2.00000
21 -13.7169 2.00000
22 -13.5516 2.00000
23 -13.3869 2.00000
24 -13.1920 2.00000
25 -12.8174 2.00000
26 -12.7982 2.00000
27 -12.5700 2.00000
28 -12.4579 2.00000
29 -12.3321 2.00000
30 -12.0699 2.00000
31 -11.7726 2.00000
32 -11.6583 2.00000
33 -11.5616 2.00000
34 -11.3683 2.00000
35 -11.3204 2.00000
36 -11.1527 2.00000
37 -10.5505 2.00000
38 -10.5192 2.00000
39 -10.2951 2.00000
40 -10.1449 2.00000
41 -10.0375 2.00000
42 -9.8877 2.00000
43 -9.8664 2.00000
44 -9.7474 2.00000
45 -9.7027 2.00000
46 -9.6332 2.00000
47 -9.5239 2.00000
48 -9.5158 2.00000
49 -9.4358 2.00000
50 -9.3735 2.00000
51 -9.2705 2.00000
52 -9.1800 2.00000
53 -9.0916 2.00000
54 -9.0627 2.00000
55 -9.0438 2.00000
56 -8.8974 2.00000
57 -8.8159 2.00000
58 -8.6732 2.00000
59 -8.6213 2.00000
60 -8.6186 2.00000
61 -8.5140 2.00000
62 -8.4155 2.00000
63 -8.2236 2.00000
64 -8.1801 2.00000
65 -8.1430 2.00000
66 -8.0321 2.00000
67 -7.9103 2.00000
68 -7.8810 2.00000
69 -7.8685 2.00000
70 -7.7431 2.00000
71 -7.5835 2.00000
72 -7.4952 2.00000
73 -7.4690 2.00000
74 -7.3205 2.00000
75 -7.2526 2.00000
76 -7.1497 2.00000
77 -7.1146 2.00000
78 -6.9744 2.00000
79 -6.9027 2.00000
80 -6.8232 2.00000
81 -6.8189 2.00000
82 -6.6849 2.00000
83 -6.6634 2.00000
84 -6.5107 2.00000
85 -6.1242 2.00000
86 -6.0432 2.00000
87 -5.8810 2.00004
88 -5.8450 2.00011
89 -5.4625 2.07013
90 -5.4052 2.01915
91 -5.3979 2.00484
92 -5.3634 1.90573
93 -0.8370 -0.00000
94 -0.7335 -0.00000
95 -0.3969 -0.00000
96 -0.3288 -0.00000
97 -0.2060 -0.00000
98 -0.1139 -0.00000
99 -0.0273 -0.00000
100 -0.0113 -0.00000
101 0.1618 0.00000
102 0.2445 0.00000
103 0.2524 0.00000
104 0.3350 0.00000
105 0.3891 0.00000
106 0.3951 0.00000
107 0.5092 0.00000
108 0.5298 0.00000
109 0.5467 0.00000
110 0.6166 0.00000
111 0.6185 0.00000
112 0.6699 0.00000
113 0.6877 0.00000
114 0.7112 0.00000
115 0.7596 0.00000
116 0.7881 0.00000
117 0.8014 0.00000
118 0.8256 0.00000
119 0.8469 0.00000
120 0.8701 0.00000
121 0.9035 0.00000
122 0.9210 0.00000
123 0.9538 0.00000
124 1.0436 0.00000
125 1.0737 0.00000
126 1.0765 0.00000
127 1.1010 0.00000
128 1.1138 0.00000
129 1.1524 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.176 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.531 17.992 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.312 0.001 -0.003 8.439 -0.003 0.005
0.003 0.004 0.001 -4.310 0.001 -0.003 8.434 -0.002
-0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.002 8.427
-0.004 -0.005 8.439 -0.003 0.005 -18.647 0.005 -0.010
-0.010 -0.014 -0.003 8.434 -0.002 0.005 -18.638 0.003
0.003 0.005 0.005 -0.002 8.427 -0.010 0.003 -18.625
total augmentation occupancy for first ion, spin component: 1
7.272 -3.084 0.099 0.201 -0.038 0.015 0.031 -0.006
-3.084 1.336 -0.075 -0.159 0.036 -0.008 -0.018 0.004
0.099 -0.075 1.591 -0.001 -0.005 0.137 -0.003 0.006
0.201 -0.159 -0.001 1.589 0.003 -0.003 0.131 -0.002
-0.038 0.036 -0.005 0.003 1.606 0.006 -0.002 0.125
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.125 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 4875.60588 4170.28464 5556.60356 635.82398 -471.26645 1276.15427
Hartree 6858.56874 6290.40973 7811.02845 555.54210 -402.87655 1250.04474
E(xc) -724.04672 -724.39263 -724.24840 0.18812 -0.27587 -0.12928
Local -13721.82349-12449.59242-15338.78731 -1187.91123 854.65689 -2531.49048
n-local -65.98915 -62.20258 -63.80875 -0.61247 -0.12407 -2.48962
augment 10.85114 10.18385 9.96910 -0.28561 1.41021 0.06532
Kinetic 2746.54803 2743.28152 2724.84797 -2.06312 18.48673 8.26480
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.5228084 -9.2651405 -11.6326358 0.6817814 0.0108830 0.4197526
in kB -1.3392081 -1.6493776 -2.0708384 0.1213705 0.0019374 0.0747242
external PRESSURE = -1.6864747 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
-----------------------------------------------------------------------------------------------
0.100E+03 -.318E+02 -.106E+03 -.989E+02 0.304E+02 0.102E+03 -.112E+01 0.134E+01 0.331E+01 -.140E-04 0.614E-05 0.470E-04
0.590E+02 0.184E+03 0.266E+02 -.587E+02 -.180E+03 -.263E+02 -.298E+00 -.309E+01 -.297E+00 0.211E-04 -.840E-04 -.662E-04
0.155E+03 0.112E+03 0.254E+02 -.153E+03 -.110E+03 -.252E+02 -.173E+01 -.256E+01 -.234E+00 -.185E-04 -.141E-05 -.211E-05
-.142E+03 -.300E+02 -.996E+02 0.140E+03 0.303E+02 0.970E+02 0.223E+01 -.813E-01 0.272E+01 -.455E-04 -.337E-04 -.534E-04
0.736E+02 -.642E+02 -.110E+03 -.706E+02 0.647E+02 0.110E+03 -.326E+01 -.374E-01 0.388E+00 -.130E-03 -.375E-05 -.161E-03
0.527E+02 -.150E+03 -.623E+02 -.506E+02 0.148E+03 0.611E+02 -.216E+01 0.168E+01 0.124E+01 -.294E-04 -.101E-03 0.419E-04
0.862E+02 0.553E+02 0.323E+00 -.883E+02 -.571E+02 -.162E+01 0.195E+01 0.164E+01 0.110E+01 0.411E-04 0.265E-04 -.756E-04
0.118E+03 0.234E+02 -.195E+02 -.118E+03 -.262E+02 0.213E+02 0.544E-01 0.284E+01 -.180E+01 0.617E-04 -.861E-04 -.424E-04
-.162E+02 -.160E+03 0.219E+02 0.178E+02 0.162E+03 -.236E+02 -.182E+01 -.234E+01 0.174E+01 0.124E-03 0.397E-03 -.291E-03
-.551E+02 0.103E+03 0.776E+02 0.567E+02 -.103E+03 -.778E+02 -.153E+01 0.373E-01 0.159E+00 0.717E-03 0.500E-03 -.232E-03
0.172E+02 0.163E+03 -.808E+02 -.174E+02 -.165E+03 0.818E+02 0.181E+00 0.213E+01 -.970E+00 0.168E-03 -.325E-03 -.374E-04
-.518E+02 -.507E+02 -.465E+02 0.497E+02 0.538E+02 0.480E+02 0.212E+01 -.332E+01 -.142E+01 -.442E-04 -.116E-03 -.240E-03
-.415E+02 -.908E+02 -.543E+02 0.399E+02 0.903E+02 0.569E+02 0.164E+01 0.475E+00 -.260E+01 -.150E-03 -.114E-03 -.262E-04
-.208E+03 0.104E+03 0.525E+02 0.210E+03 -.106E+03 -.539E+02 -.209E+01 0.218E+01 0.156E+01 -.142E-03 -.118E-03 -.276E-03
0.503E+02 0.992E+02 0.868E+02 -.521E+02 -.999E+02 -.887E+02 0.174E+01 0.881E+00 0.231E+01 0.216E-03 -.979E-04 -.623E-04
0.713E+02 0.113E+03 -.104E+03 -.729E+02 -.113E+03 0.106E+03 0.215E+01 0.694E+00 -.883E+00 -.315E-03 -.122E-03 -.909E-03
-.812E+02 -.578E+02 0.265E+03 0.117E+03 0.531E+02 -.276E+03 -.355E+02 0.469E+01 0.109E+02 0.137E-03 -.239E-05 -.106E-03
0.809E+02 -.603E+02 -.108E+03 -.875E+02 0.581E+02 0.126E+03 0.679E+01 0.225E+01 -.180E+02 -.594E-04 0.162E-03 -.228E-03
0.663E+02 -.114E+03 0.243E+03 -.323E+02 0.106E+03 -.241E+03 -.341E+02 0.833E+01 -.152E+01 0.733E-04 -.898E-04 -.784E-04
0.236E+03 -.228E+03 -.544E+02 -.221E+03 0.261E+03 0.465E+02 -.159E+02 -.333E+02 0.790E+01 -.429E-04 -.133E-03 0.132E-03
-.133E+02 0.141E+02 0.286E+03 -.658E+01 -.414E+02 -.302E+03 0.199E+02 0.273E+02 0.158E+02 -.149E-03 -.215E-03 -.198E-03
-.217E+03 0.494E+02 -.754E+02 0.223E+03 -.480E+02 0.892E+02 -.535E+01 -.135E+01 -.139E+02 -.753E-04 -.123E-03 -.395E-03
-.844E+02 -.117E+03 0.253E+03 0.734E+02 0.839E+02 -.258E+03 0.110E+02 0.329E+02 0.523E+01 -.604E-04 -.195E-03 -.117E-03
-.309E+03 -.177E+03 -.229E+02 0.335E+03 0.164E+03 -.133E+01 -.264E+02 0.130E+02 0.242E+02 -.175E-03 -.138E-03 0.537E-04
-.228E+01 0.578E+02 -.145E+02 0.192E+01 -.592E+02 0.155E+02 0.326E+00 0.147E+01 -.111E+01 0.561E-03 0.208E-03 -.425E-03
0.971E+02 0.420E+02 -.205E+03 -.959E+02 -.575E+02 0.208E+03 -.114E+01 0.156E+02 -.348E+01 0.417E-04 0.124E-03 0.268E-04
0.485E+01 -.136E+03 0.930E+02 -.219E+02 0.139E+03 -.105E+03 0.174E+02 -.327E+01 0.117E+02 -.123E-03 0.320E-03 -.425E-03
-.425E+02 0.129E+03 0.200E+01 0.415E+02 -.130E+03 -.204E+01 0.867E+00 0.544E+00 -.120E+00 0.727E-05 -.167E-03 -.632E-03
-.694E+02 0.809E+02 -.208E+03 0.555E+02 -.863E+02 0.211E+03 0.119E+02 0.484E+01 -.500E+01 0.137E-03 0.608E-04 -.518E-03
-.737E+02 0.185E+03 0.101E+03 0.602E+02 -.186E+03 -.108E+03 0.142E+02 0.116E+01 0.608E+01 -.159E-04 0.156E-03 0.321E-04
0.444E+02 0.276E+02 -.721E+02 -.460E+02 -.303E+02 0.764E+02 0.162E+01 0.269E+01 -.423E+01 -.178E-04 0.313E-05 0.238E-04
0.931E+01 -.741E+02 -.424E+02 -.816E+01 0.790E+02 0.441E+02 -.117E+01 -.485E+01 -.176E+01 -.164E-05 0.631E-05 0.183E-04
0.453E+02 -.490E+02 0.772E+02 -.515E+02 0.526E+02 -.812E+02 0.607E+01 -.362E+01 0.391E+01 0.318E-04 -.129E-04 -.818E-05
0.271E+02 0.635E+02 -.495E+02 -.279E+02 -.658E+02 0.543E+02 0.735E+00 0.232E+01 -.480E+01 -.479E-06 -.269E-04 -.574E-05
-.356E+02 0.604E+02 0.337E+02 0.402E+02 -.623E+02 -.357E+02 -.464E+01 0.191E+01 0.196E+01 0.201E-04 -.290E-04 -.219E-04
0.499E+02 0.582E+02 0.413E+02 -.538E+02 -.599E+02 -.446E+02 0.387E+01 0.168E+01 0.330E+01 0.508E-05 -.225E-04 -.193E-04
0.722E+02 0.140E+02 0.470E+02 -.761E+02 -.135E+02 -.507E+02 0.389E+01 -.592E+00 0.367E+01 -.284E-05 -.107E-05 -.470E-05
0.571E+02 0.403E+02 -.476E+02 -.594E+02 -.421E+02 0.521E+02 0.229E+01 0.175E+01 -.451E+01 -.887E-05 0.425E-05 0.140E-04
0.355E+01 0.680E+02 0.276E+02 -.329E+00 -.719E+02 -.294E+02 -.322E+01 0.397E+01 0.174E+01 0.260E-06 -.199E-05 -.801E-05
0.653E+02 -.601E+02 0.928E+02 -.699E+02 0.640E+02 -.984E+02 0.463E+01 -.398E+01 0.561E+01 0.275E-04 -.261E-04 -.128E-05
0.114E+03 0.116E+01 -.448E+02 -.121E+03 -.311E+01 0.481E+02 0.737E+01 0.194E+01 -.333E+01 -.941E-04 -.376E-04 0.652E-04
-.952E+01 -.349E+02 0.496E+02 0.105E+02 0.358E+02 -.526E+02 -.109E+01 -.893E+00 0.292E+01 0.989E-04 0.417E-04 -.122E-04
0.916E+01 -.628E+02 -.284E+02 -.919E+01 0.652E+02 0.303E+02 0.373E-01 -.243E+01 -.191E+01 0.537E-04 0.576E-04 -.337E-04
-.133E+02 0.375E+02 -.968E+01 0.150E+02 -.394E+02 0.114E+02 -.165E+01 0.191E+01 -.172E+01 0.611E-04 0.407E-04 -.631E-04
-.642E+01 0.265E+02 0.557E+02 0.650E+01 -.275E+02 -.586E+02 -.206E+00 0.925E+00 0.291E+01 0.732E-04 0.600E-04 0.220E-04
0.268E+02 0.603E+02 -.233E+01 -.288E+02 -.624E+02 0.112E+01 0.195E+01 0.206E+01 0.124E+01 0.233E-05 -.765E-04 -.474E-04
-.163E+02 0.435E+02 -.322E+02 0.188E+02 -.449E+02 0.334E+02 -.247E+01 0.143E+01 -.122E+01 0.867E-04 -.439E-04 -.268E-04
0.862E+02 -.194E+02 -.263E+02 -.929E+02 0.217E+02 0.251E+02 0.671E+01 -.228E+01 0.116E+01 -.129E-03 0.585E-04 -.756E-05
-.180E+02 -.439E+02 -.784E+02 0.214E+02 0.481E+02 0.830E+02 -.332E+01 -.426E+01 -.466E+01 0.723E-04 0.102E-03 0.906E-04
-.524E+02 -.309E+02 0.565E+02 0.584E+02 0.324E+02 -.600E+02 -.609E+01 -.136E+01 0.341E+01 -.279E-03 -.548E-04 0.119E-03
0.445E+01 -.594E+02 -.598E+02 -.428E+01 0.629E+02 0.664E+02 -.128E+00 -.331E+01 -.638E+01 0.165E-04 -.123E-03 -.328E-03
-.209E+02 -.110E+02 -.856E+02 0.203E+02 0.111E+02 0.907E+02 0.793E+00 -.530E-01 -.518E+01 -.135E-04 0.723E-05 0.478E-05
-.955E+02 0.150E+02 -.728E+01 0.101E+03 -.167E+02 0.649E+01 -.502E+01 0.168E+01 0.805E+00 -.125E-04 -.150E-04 -.194E-04
-.388E+02 -.600E+02 0.797E+02 0.421E+02 0.666E+02 -.831E+02 -.330E+01 -.656E+01 0.342E+01 -.562E-04 -.105E-03 0.659E-05
0.117E+02 -.903E+01 -.842E+02 -.116E+02 0.844E+01 0.899E+02 0.424E-01 0.545E+00 -.547E+01 -.244E-04 0.211E-04 -.920E-05
0.391E+02 0.300E+02 0.795E+00 -.422E+02 -.344E+02 -.289E+01 0.260E+01 0.434E+01 0.217E+01 -.443E-04 -.926E-05 -.681E-04
0.439E+02 -.622E+02 -.777E+01 -.463E+02 0.661E+02 0.663E+01 0.254E+01 -.432E+01 0.126E+01 -.352E-04 -.953E-05 -.321E-04
0.112E+02 -.820E+02 0.141E+02 -.114E+02 0.869E+02 -.162E+02 0.202E+00 -.491E+01 0.213E+01 -.720E-05 -.567E-04 0.237E-04
0.404E+01 -.360E+02 -.733E+02 -.381E+01 0.365E+02 0.786E+02 -.211E+00 -.578E+00 -.531E+01 -.791E-05 -.191E-04 0.356E-05
0.619E+02 -.153E+02 -.175E+00 -.666E+02 0.130E+02 -.917E+00 0.474E+01 0.229E+01 0.109E+01 0.119E-04 -.162E-04 0.823E-05
-.354E+02 -.881E+02 0.880E+02 0.374E+02 0.943E+02 -.931E+02 -.202E+01 -.622E+01 0.513E+01 -.110E-04 -.386E-04 -.281E-04
-.372E+02 -.892E+02 -.726E+02 0.375E+02 0.952E+02 0.785E+02 -.298E+00 -.591E+01 -.585E+01 -.192E-04 0.384E-04 0.803E-04
-.469E+02 0.150E+02 0.519E+02 0.476E+02 -.152E+02 -.550E+02 -.707E+00 0.141E+00 0.300E+01 -.257E-04 -.331E-04 -.422E-05
-.720E+02 0.262E+02 -.190E+02 0.744E+02 -.271E+02 0.207E+02 -.242E+01 0.816E+00 -.172E+01 -.169E-05 -.172E-04 -.905E-04
0.364E+02 0.448E+02 -.879E-01 -.390E+02 -.461E+02 0.109E+01 0.262E+01 0.133E+01 -.101E+01 0.537E-04 0.153E-04 -.442E-04
0.587E+01 0.139E+01 0.529E+02 -.644E+01 0.501E+00 -.555E+02 0.543E+00 -.183E+01 0.251E+01 0.233E-04 -.287E-04 0.379E-04
0.351E+02 -.196E+01 -.291E+02 -.374E+02 0.392E+01 0.294E+02 0.231E+01 -.201E+01 -.262E+00 -.474E-04 0.158E-04 -.108E-03
0.172E+02 0.579E+02 -.254E+02 -.184E+02 -.609E+02 0.259E+02 0.109E+01 0.291E+01 -.415E+00 -.232E-04 -.396E-04 -.120E-03
-.267E+02 -.598E+02 -.562E+02 0.281E+02 0.684E+02 0.583E+02 -.111E+01 -.756E+01 -.182E+01 0.628E-04 0.379E-03 0.303E-04
-.772E+02 0.604E+02 -.458E+02 0.846E+02 -.659E+02 0.478E+02 -.616E+01 0.479E+01 -.164E+01 0.312E-03 -.226E-03 0.394E-05
-.706E+02 0.122E+02 0.640E+02 0.753E+02 -.108E+02 -.683E+02 -.503E+01 -.144E+01 0.457E+01 -.124E-03 0.153E-05 0.124E-03
-.353E+02 0.831E+02 -.314E+02 0.370E+02 -.879E+02 0.352E+02 -.191E+01 0.523E+01 -.404E+01 -.544E-04 0.163E-03 -.955E-04
-----------------------------------------------------------------------------------------------
0.333E+02 -.543E+02 -.357E+02 -.426E-13 0.227E-12 -.369E-12 -.333E+02 0.542E+02 0.357E+02 0.689E-03 -.360E-03 -.580E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.41218 10.54402 4.84788 0.038263 -0.015627 -0.015885
7.96692 7.93271 4.12954 0.045846 -0.000582 0.027105
4.06572 9.11420 3.37345 0.020492 0.003736 -0.000121
19.49588 12.79793 7.33165 0.015467 0.134933 0.094151
16.67982 11.63371 7.55068 -0.345852 0.450040 -0.396269
17.90480 15.51838 7.32933 -0.007735 -0.021250 0.013499
8.02861 9.79795 4.22977 -0.210199 -0.082091 -0.188144
5.01237 10.70783 3.63819 -0.009288 0.017347 0.019863
10.75778 10.79252 5.36759 -0.206173 -0.114835 -0.007914
13.35951 9.46792 5.27309 0.043724 0.085602 -0.036999
11.19239 8.43533 7.23722 -0.037694 -0.056610 0.057618
18.30442 11.52891 6.67778 0.074062 -0.221367 0.121026
19.34678 14.52383 6.65354 0.049301 0.027315 -0.015376
19.13218 8.44231 6.56423 0.110366 0.110749 0.135446
17.17232 6.41640 5.49891 -0.066261 0.224021 0.329408
17.01196 7.32409 8.42057 0.523304 0.399751 0.570488
8.40146 10.42937 2.74609 0.048805 -0.008055 0.045811
9.20558 10.22252 5.29540 0.215436 0.114208 0.156678
5.73769 11.23907 2.22507 -0.012153 0.009092 -0.019348
3.94848 11.91919 4.06325 -0.021873 0.022898 -0.009837
18.06565 11.69148 5.05166 -0.004872 -0.034390 -0.104485
18.86076 10.00793 6.98548 0.087873 0.019478 -0.031819
19.20121 14.29607 4.99886 0.035600 -0.004993 0.032043
20.76633 15.36976 6.87705 -0.026981 0.036081 -0.040157
11.77222 9.50612 5.97880 -0.037137 0.029840 -0.099320
10.32243 9.19498 8.52320 0.029113 0.077858 -0.002744
13.81808 11.14052 5.20181 0.337989 -0.210939 0.048342
17.76574 7.41021 6.83631 -0.134318 -0.153235 -0.165411
18.10713 7.71872 9.73651 -2.000539 -0.568983 -1.238470
18.19903 5.16265 4.93181 0.684870 -0.509918 -0.060102
6.06604 9.97495 5.72657 -0.015259 -0.007547 0.032606
6.65473 11.56013 5.20654 -0.015046 0.005004 -0.002528
7.65030 10.86316 2.29262 -0.038972 -0.000225 -0.008957
7.80842 7.46672 5.11347 -0.006689 0.008343 0.009078
8.91758 7.54792 3.72776 -0.020091 0.010219 0.003125
7.16417 7.59878 3.45595 -0.020473 -0.013722 -0.019966
3.27130 9.24577 2.62421 -0.028027 -0.012019 -0.024741
3.59715 8.76764 4.30767 -0.008809 -0.006612 0.009241
4.72986 8.31087 3.02106 0.001594 0.003209 -0.004405
5.17505 11.69770 1.58067 0.009738 -0.007596 0.012081
3.09728 11.66403 4.44885 -0.011986 -0.011921 0.004362
11.24503 11.18704 4.02650 -0.062252 0.021789 -0.109269
10.73962 11.96156 6.29442 0.006961 -0.005576 0.012176
14.16949 8.53566 6.11254 0.094512 -0.044891 0.038364
13.45280 9.00792 3.85221 -0.123299 -0.076342 0.030485
10.25063 7.44509 6.64402 -0.023303 -0.035117 0.026081
12.38781 7.75875 7.82132 -0.033408 0.029466 -0.021798
9.37579 9.52988 8.35264 0.007372 -0.030666 -0.009881
10.79851 9.81560 9.17740 -0.000103 -0.065250 -0.055740
14.70116 11.32673 4.72379 0.000708 0.145908 -0.134636
13.85054 11.59571 6.11012 0.043882 0.177646 0.193920
19.32428 12.81749 8.42333 0.159484 0.050853 -0.021875
20.52844 12.45886 7.15830 0.089627 0.024514 0.015628
18.47402 12.49025 4.66091 -0.022217 0.070198 0.014880
16.68526 11.52754 8.63768 0.128466 -0.040393 0.156378
16.16061 10.77545 7.11585 -0.545346 -0.130564 0.073396
16.13626 12.56569 7.27844 0.097352 -0.367605 0.119772
17.87653 16.52789 6.88779 0.026564 -0.032272 0.002353
17.96361 15.63353 8.42423 0.016641 -0.008587 -0.031464
16.93909 15.03823 7.10402 0.059762 -0.016468 -0.004366
19.43808 15.03719 4.41947 -0.002760 0.016027 0.000981
20.77244 16.05203 7.56425 0.019447 0.053172 0.020391
19.46640 8.34688 5.11383 0.017067 -0.034223 -0.065410
20.30799 8.03615 7.38928 -0.013585 -0.065335 -0.044691
15.92060 5.78296 6.00522 0.000036 0.017914 -0.000712
16.92895 7.27806 4.31665 -0.027739 0.069077 -0.085720
15.89641 8.31269 8.54563 0.037848 -0.055335 -0.023445
16.51001 5.93974 8.60467 -0.028048 -0.112582 0.014947
18.25933 8.67141 9.95784 0.305900 1.125410 0.339169
18.87637 7.13512 9.93131 1.224022 -0.750241 0.351679
18.95298 5.38226 4.26830 -0.333438 -0.057893 0.254418
18.49399 4.38842 5.54503 -0.205570 0.400160 -0.284984
-----------------------------------------------------------------------------------
total drift: 0.019518 -0.017694 0.010437
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2742568686 eV
energy without entropy= -383.3240459274 energy(sigma->0) = -383.29085322
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.179
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.194
4 0.672 1.501 0.013 2.187
5 0.673 1.515 0.017 2.205
6 0.671 1.501 0.017 2.189
7 0.667 0.964 0.337 1.968
8 0.673 0.960 0.319 1.952
9 0.679 0.962 0.265 1.906
10 0.682 0.988 0.237 1.907
11 0.679 0.981 0.235 1.896
12 0.669 0.975 0.345 1.989
13 0.672 0.957 0.317 1.945
14 0.673 0.966 0.276 1.915
15 0.679 0.982 0.236 1.898
16 0.679 0.969 0.227 1.874
17 1.243 2.950 0.010 4.204
18 1.236 2.973 0.005 4.214
19 1.242 2.953 0.010 4.204
20 1.245 2.945 0.010 4.200
21 1.243 2.952 0.010 4.205
22 1.234 2.978 0.004 4.217
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.011 4.200
25 0.974 2.200 0.006 3.180
26 0.964 2.230 0.014 3.208
27 0.976 2.216 0.015 3.208
28 0.974 2.192 0.006 3.172
29 0.961 2.261 0.015 3.237
30 0.964 2.224 0.013 3.202
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.153
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.153
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.160 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.163 0.004 0.000 0.167
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.163 0.002 0.000 0.165
56 0.163 0.002 0.000 0.165
57 0.160 0.002 0.000 0.162
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.153
67 0.151 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.168 0.005 0.000 0.173
70 0.170 0.005 0.000 0.175
71 0.158 0.004 0.000 0.162
72 0.158 0.004 0.000 0.162
--------------------------------------------------
tot 33.14 55.80 3.04 91.98
total amount of memory used by VASP MPI-rank0 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 703.655
User time (sec): 613.975
System time (sec): 89.679
Elapsed time (sec): 705.487
Maximum memory used (kb): 1304328.
Average memory used (kb): N/A
Minor page faults: 365087
Major page faults: 0
Voluntary context switches: 14290