./iterations/neb0_image05_iter17_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:47:57
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 0.213 0.527 0.322- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.647 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.552 0.581 0.493- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.166 0.536 0.242- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.539 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.568 0.367 0.563- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.279 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.65
19 0.191 0.562 0.147- 40 0.97 8 1.68
20 0.131 0.597 0.269- 41 0.97 8 1.67
21 0.605 0.583 0.333- 54 0.98 12 1.66
22 0.628 0.500 0.467- 14 1.64 12 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.68
24 0.693 0.767 0.461- 62 0.97 13 1.67
25 0.393 0.477 0.399- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.567- 49 1.02 48 1.02 11 1.72
27 0.468 0.555 0.361- 51 1.02 50 1.02 10 1.73
28 0.593 0.370 0.457- 14 1.74 15 1.75 16 1.76
29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.72
30 0.608 0.258 0.331- 72 1.02 71 1.02 15 1.73
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.543 0.152- 17 0.98
34 0.260 0.374 0.339- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.103 0.584 0.295- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.472 0.423 0.410- 10 1.50
45 0.450 0.457 0.260- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.520- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.360 0.491 0.611- 26 1.02
50 0.492 0.569 0.318- 27 1.02
51 0.474 0.577 0.421- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.681 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.551 0.571 0.565- 5 1.10
56 0.531 0.543 0.461- 5 1.10
57 0.537 0.631 0.481- 5 1.10
58 0.597 0.826 0.461- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.752 0.475- 6 1.10
61 0.649 0.752 0.297- 23 0.97
62 0.693 0.802 0.506- 24 0.97
63 0.650 0.417 0.342- 14 1.50
64 0.677 0.402 0.493- 14 1.49
65 0.531 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.49
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.02
70 0.630 0.356 0.663- 29 1.02
71 0.633 0.269 0.287- 30 1.02
72 0.618 0.220 0.372- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.212928290 0.527293390 0.322498780
0.264885120 0.397116370 0.273685020
0.134694130 0.456025290 0.223794800
0.647431930 0.638660640 0.490078740
0.551633440 0.581268110 0.493041700
0.597349070 0.775673800 0.490031290
0.266844940 0.490294940 0.280751390
0.166244070 0.535715250 0.241510770
0.358292840 0.539495680 0.356795510
0.447028590 0.474654050 0.356814600
0.372640970 0.422370960 0.481325650
0.608162410 0.574884630 0.442609690
0.644931020 0.725234550 0.445258090
0.638102770 0.422106090 0.438666480
0.573266880 0.320648090 0.368311660
0.568013980 0.366599740 0.563091280
0.279438260 0.523282610 0.182899400
0.306830150 0.510603880 0.351656660
0.190700820 0.561644370 0.147248500
0.130892560 0.596791130 0.268514140
0.605227370 0.583103300 0.332905230
0.627517150 0.499992500 0.466513640
0.640581640 0.714430340 0.334796530
0.692549740 0.766581140 0.460911930
0.392904110 0.476521970 0.398516350
0.343530170 0.460170900 0.566661410
0.467992450 0.554964690 0.361423380
0.592795520 0.369883660 0.456724220
0.603294780 0.385337090 0.649888940
0.608180330 0.257910480 0.330798990
0.201322920 0.498657470 0.380955820
0.220793560 0.578121510 0.346654180
0.253954840 0.543495660 0.152120080
0.259735590 0.374087990 0.339488690
0.296601600 0.378041280 0.246963310
0.238109250 0.380009990 0.229004280
0.108182660 0.462264580 0.173734910
0.119152600 0.438310010 0.285990520
0.157095070 0.416222980 0.200169090
0.172202950 0.584713850 0.104034250
0.102504610 0.584488250 0.294575360
0.374687000 0.559466830 0.266990500
0.357188670 0.598306420 0.417809280
0.471513440 0.422953210 0.409925600
0.449597290 0.457355980 0.260377210
0.341224230 0.373239480 0.440920280
0.412159480 0.388126800 0.520414520
0.311926290 0.476676890 0.555642010
0.359536590 0.490598110 0.610585650
0.492150300 0.569456550 0.317676870
0.473806210 0.577008290 0.421409600
0.643163360 0.640070700 0.563125350
0.681447350 0.619881630 0.477672720
0.617763510 0.625271550 0.310823510
0.551225350 0.571198800 0.564995710
0.530512660 0.543399450 0.461159380
0.536571220 0.630660870 0.480874130
0.596572240 0.826089850 0.460596530
0.599386090 0.781191030 0.562979400
0.565274760 0.751535830 0.474834230
0.648642690 0.751807870 0.296835260
0.692888500 0.801612250 0.505563220
0.649629370 0.417075000 0.341870150
0.677279200 0.401791890 0.493446100
0.531458740 0.288743970 0.401116590
0.565044240 0.363530910 0.288770940
0.530853040 0.416013120 0.569696100
0.550903110 0.297097930 0.575010480
0.609860490 0.433927830 0.665166420
0.630338850 0.356260670 0.663378560
0.632809930 0.269078920 0.286648320
0.617722490 0.220201080 0.372078300
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)
0.21292829 0.52729339 0.32249878
0.26488512 0.39711637 0.27368502
0.13469413 0.45602529 0.22379480
0.64743193 0.63866064 0.49007874
0.55163344 0.58126811 0.49304170
0.59734907 0.77567380 0.49003129
0.26684494 0.49029494 0.28075139
0.16624407 0.53571525 0.24151077
0.35829284 0.53949568 0.35679551
0.44702859 0.47465405 0.35681460
0.37264097 0.42237096 0.48132565
0.60816241 0.57488463 0.44260969
0.64493102 0.72523455 0.44525809
0.63810277 0.42210609 0.43866648
0.57326688 0.32064809 0.36831166
0.56801398 0.36659974 0.56309128
0.27943826 0.52328261 0.18289940
0.30683015 0.51060388 0.35165666
0.19070082 0.56164437 0.14724850
0.13089256 0.59679113 0.26851414
0.60522737 0.58310330 0.33290523
0.62751715 0.49999250 0.46651364
0.64058164 0.71443034 0.33479653
0.69254974 0.76658114 0.46091193
0.39290411 0.47652197 0.39851635
0.34353017 0.46017090 0.56666141
0.46799245 0.55496469 0.36142338
0.59279552 0.36988366 0.45672422
0.60329478 0.38533709 0.64988894
0.60818033 0.25791048 0.33079899
0.20132292 0.49865747 0.38095582
0.22079356 0.57812151 0.34665418
0.25395484 0.54349566 0.15212008
0.25973559 0.37408799 0.33948869
0.29660160 0.37804128 0.24696331
0.23810925 0.38000999 0.22900428
0.10818266 0.46226458 0.17373491
0.11915260 0.43831001 0.28599052
0.15709507 0.41622298 0.20016909
0.17220295 0.58471385 0.10403425
0.10250461 0.58448825 0.29457536
0.37468700 0.55946683 0.26699050
0.35718867 0.59830642 0.41780928
0.47151344 0.42295321 0.40992560
0.44959729 0.45735598 0.26037721
0.34122423 0.37323948 0.44092028
0.41215948 0.38812680 0.52041452
0.31192629 0.47667689 0.55564201
0.35953659 0.49059811 0.61058565
0.49215030 0.56945655 0.31767687
0.47380621 0.57700829 0.42140960
0.64316336 0.64007070 0.56312535
0.68144735 0.61988163 0.47767272
0.61776351 0.62527155 0.31082351
0.55122535 0.57119880 0.56499571
0.53051266 0.54339945 0.46115938
0.53657122 0.63066087 0.48087413
0.59657224 0.82608985 0.46059653
0.59938609 0.78119103 0.56297940
0.56527476 0.75153583 0.47483423
0.64864269 0.75180787 0.29683526
0.69288850 0.80161225 0.50556322
0.64962937 0.41707500 0.34187015
0.67727920 0.40179189 0.49344610
0.53145874 0.28874397 0.40111659
0.56504424 0.36353091 0.28877094
0.53085304 0.41601312 0.56969610
0.55090311 0.29709793 0.57501048
0.60986049 0.43392783 0.66516642
0.63033885 0.35626067 0.66337856
0.63280993 0.26907892 0.28664832
0.61772249 0.22020108 0.37207830
position of ions in cartesian coordinates (Angst):
6.38784870 10.54586780 4.83748170
7.94655360 7.94232740 4.10527530
4.04082390 9.12050580 3.35692200
19.42295790 12.77321280 7.35118110
16.54900320 11.62536220 7.39562550
17.92047210 15.51347600 7.35046935
8.00534820 9.80589880 4.21127085
4.98732210 10.71430500 3.62266155
10.74878520 10.78991360 5.35193265
13.41085770 9.49308100 5.35221900
11.17922910 8.44741920 7.21988475
18.24487230 11.49769260 6.63914535
19.34793060 14.50469100 6.67887135
19.14308310 8.44212180 6.57999720
17.19800640 6.41296180 5.52467490
17.04041940 7.33199480 8.44636920
8.38314780 10.46565220 2.74349100
9.20490450 10.21207760 5.27484990
5.72102460 11.23288740 2.20872750
3.92677680 11.93582260 4.02771210
18.15682110 11.66206600 4.99357845
18.82551450 9.99985000 6.99770460
19.21744920 14.28860680 5.02194795
20.77649220 15.33162280 6.91367895
11.78712330 9.53043940 5.97774525
10.30590510 9.20341800 8.49992115
14.03977350 11.09929380 5.42135070
17.78386560 7.39767320 6.85086330
18.09884340 7.70674180 9.74833410
18.24540990 5.15820960 4.96198485
6.03968760 9.97314940 5.71433730
6.62380680 11.56243020 5.19981270
7.61864520 10.86991320 2.28180120
7.79206770 7.48175980 5.09233035
8.89804800 7.56082560 3.70444965
7.14327750 7.60019980 3.43506420
3.24547980 9.24529160 2.60602365
3.57457800 8.76620020 4.28985780
4.71285210 8.32445960 3.00253635
5.16608850 11.69427700 1.56051375
3.07513830 11.68976500 4.41863040
11.24061000 11.18933660 4.00485750
10.71566010 11.96612840 6.26713920
14.14540320 8.45906420 6.14888400
13.48791870 9.14711960 3.90565815
10.23672690 7.46478960 6.61380420
12.36478440 7.76253600 7.80621780
9.35778870 9.53353780 8.33463015
10.78609770 9.81196220 9.15878475
14.76450900 11.38913100 4.76515305
14.21418630 11.54016580 6.32114400
19.29490080 12.80141400 8.44688025
20.44342050 12.39763260 7.16509080
18.53290530 12.50543100 4.66235265
16.53676050 11.42397600 8.47493565
15.91537980 10.86798900 6.91739070
16.09713660 12.61321740 7.21311195
17.89716720 16.52179700 6.90894795
17.98158270 15.62382060 8.44469100
16.95824280 15.03071660 7.12251345
19.45928070 15.03615740 4.45252890
20.78665500 16.03224500 7.58344830
19.48888110 8.34150000 5.12805225
20.31837600 8.03583780 7.40169150
15.94376220 5.77487940 6.01674885
16.95132720 7.27061820 4.33156410
15.92559120 8.32026240 8.54544150
16.52709330 5.94195860 8.62515720
18.29581470 8.67855660 9.97749630
18.91016550 7.12521340 9.95067840
18.98429790 5.38157840 4.29972480
18.53167470 4.40402160 5.58117450
--------------------------------------------------------------------------------------------------------
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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 2385
Maximum index for augmentation-charges 1418 (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) : 0.1450613E+04 (-0.4421372E+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 = 14628.23253292
-Hartree energ DENC = -20144.77645603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10776771
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01256883
eigenvalues EBANDS = -1102.81313820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.61322742 eV
energy without entropy = 1450.60065859 energy(sigma->0) = 1450.60903781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218033E+04 (-0.1142983E+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 = 14628.23253292
-Hartree energ DENC = -20144.77645603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10776771
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06021575
eigenvalues EBANDS = -2320.89353538
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.58047716 eV
energy without entropy = 232.52026141 energy(sigma->0) = 232.56040525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5936678E+03 (-0.5904426E+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 = 14628.23253292
-Hartree energ DENC = -20144.77645603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10776771
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02308374
eigenvalues EBANDS = -2914.52422087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.08734034 eV
energy without entropy = -361.11042408 energy(sigma->0) = -361.09503492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7209383E+02 (-0.7185033E+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 = 14628.23253292
-Hartree energ DENC = -20144.77645603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10776771
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03915798
eigenvalues EBANDS = -2986.63412778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.18117301 eV
energy without entropy = -433.22033099 energy(sigma->0) = -433.19422567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1647143E+01 (-0.1644326E+01)
number of electron 184.0000108 magnetization
augmentation part 8.2828665 magnetization
Broyden mixing:
rms(total) = 0.42632E+01 rms(broyden)= 0.42607E+01
rms(prec ) = 0.44228E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.23253292
-Hartree energ DENC = -20144.77645603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10776771
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03951810
eigenvalues EBANDS = -2988.28163042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.82831553 eV
energy without entropy = -434.86783363 energy(sigma->0) = -434.84148823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4586433E+02 (-0.1471485E+02)
number of electron 184.0000092 magnetization
augmentation part 6.3926628 magnetization
Broyden mixing:
rms(total) = 0.20813E+01 rms(broyden)= 0.20805E+01
rms(prec ) = 0.21196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1528
1.1528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.23253292
-Hartree energ DENC = -20573.08008373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.37105400
PAW double counting = 10133.90534003 -9988.41424406
entropy T*S EENTRO = 0.04935063
eigenvalues EBANDS = -2534.26964555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.96399017 eV
energy without entropy = -389.01334080 energy(sigma->0) = -388.98044038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3454414E+01 (-0.1344742E+01)
number of electron 184.0000092 magnetization
augmentation part 6.1004971 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
1.2879 1.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.23253292
-Hartree energ DENC = -20716.38039475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.57646568
PAW double counting = 15049.72187501 -14904.95990992
entropy T*S EENTRO = 0.03321353
eigenvalues EBANDS = -2394.97506399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.50957592 eV
energy without entropy = -385.54278945 energy(sigma->0) = -385.52064709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1447969E+01 (-0.2417813E+00)
number of electron 184.0000094 magnetization
augmentation part 6.1965393 magnetization
Broyden mixing:
rms(total) = 0.43554E+00 rms(broyden)= 0.43546E+00
rms(prec ) = 0.45483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
2.2557 1.0724 1.0724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.23253292
-Hartree energ DENC = -20789.95712197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.54260513
PAW double counting = 17273.53633125 -17128.98630429
entropy T*S EENTRO = 0.03645938
eigenvalues EBANDS = -2323.70781526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.06160724 eV
energy without entropy = -384.09806662 energy(sigma->0) = -384.07376037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5391000E+00 (-0.1599482E+00)
number of electron 184.0000094 magnetization
augmentation part 6.1694303 magnetization
Broyden mixing:
rms(total) = 0.12802E+00 rms(broyden)= 0.12789E+00
rms(prec ) = 0.14641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3207
2.2909 1.1114 0.9403 0.9403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.23253292
-Hartree energ DENC = -20871.70184017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.66185929
PAW double counting = 18945.44703463 -18801.20342168
entropy T*S EENTRO = 0.01665443
eigenvalues EBANDS = -2245.21703222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52250720 eV
energy without entropy = -383.53916163 energy(sigma->0) = -383.52805868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8306277E-01 (-0.1608599E-01)
number of electron 184.0000094 magnetization
augmentation part 6.1595723 magnetization
Broyden mixing:
rms(total) = 0.10140E+00 rms(broyden)= 0.10135E+00
rms(prec ) = 0.11886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
2.2580 1.2232 0.9256 1.0068 1.0068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.23253292
-Hartree energ DENC = -20890.19302228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16188551
PAW double counting = 19030.12652077 -18885.85653629
entropy T*S EENTRO = 0.04156145
eigenvalues EBANDS = -2227.19409210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43944443 eV
energy without entropy = -383.48100588 energy(sigma->0) = -383.45329824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2034333E-01 (-0.3763414E-01)
number of electron 184.0000094 magnetization
augmentation part 6.1599464 magnetization
Broyden mixing:
rms(total) = 0.76106E-01 rms(broyden)= 0.75951E-01
rms(prec ) = 0.90650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1848
2.2766 1.3277 0.9192 0.9192 0.8329 0.8329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.23253292
-Hartree energ DENC = -20904.07759452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38605539
PAW double counting = 19028.88713788 -18884.56488527
entropy T*S EENTRO = 0.03877300
eigenvalues EBANDS = -2213.56282610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41910110 eV
energy without entropy = -383.45787410 energy(sigma->0) = -383.43202543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2669090E-01 (-0.4024131E-02)
number of electron 184.0000094 magnetization
augmentation part 6.1566848 magnetization
Broyden mixing:
rms(total) = 0.68702E-01 rms(broyden)= 0.68647E-01
rms(prec ) = 0.83250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1181
2.2692 1.3127 1.0110 1.0110 0.9061 0.6583 0.6583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.23253292
-Hartree energ DENC = -20913.67197962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59957188
PAW double counting = 19048.67235667 -18904.33318390
entropy T*S EENTRO = 0.04918715
eigenvalues EBANDS = -2204.18260090
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39241020 eV
energy without entropy = -383.44159735 energy(sigma->0) = -383.40880592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.6815653E-02 (-0.7007348E-02)
number of electron 184.0000094 magnetization
augmentation part 6.1544832 magnetization
Broyden mixing:
rms(total) = 0.59664E-01 rms(broyden)= 0.59451E-01
rms(prec ) = 0.72699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1413
2.1507 2.1507 1.0681 1.0681 0.7718 0.7718 0.5746 0.5746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.23253292
-Hartree energ DENC = -20918.66150376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67754686
PAW double counting = 19042.29972151 -18897.94836120
entropy T*S EENTRO = 0.05089653
eigenvalues EBANDS = -2199.27813301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38559455 eV
energy without entropy = -383.43649108 energy(sigma->0) = -383.40256006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1752307E-01 (-0.1417801E-02)
number of electron 184.0000094 magnetization
augmentation part 6.1529506 magnetization
Broyden mixing:
rms(total) = 0.23570E-01 rms(broyden)= 0.23469E-01
rms(prec ) = 0.36758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2272
2.5914 2.5914 1.1171 1.1171 0.9835 0.7313 0.7313 0.5908 0.5908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.23253292
-Hartree energ DENC = -20935.57922528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93322618
PAW double counting = 19015.22813036 -18870.82856817
entropy T*S EENTRO = 0.05054471
eigenvalues EBANDS = -2182.64641778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36807148 eV
energy without entropy = -383.41861619 energy(sigma->0) = -383.38491972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.9726743E-03 (-0.2115019E-02)
number of electron 184.0000094 magnetization
augmentation part 6.1514301 magnetization
Broyden mixing:
rms(total) = 0.43583E-01 rms(broyden)= 0.43488E-01
rms(prec ) = 0.49762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1535
2.6626 2.6626 1.1085 1.1085 0.9682 0.8201 0.8201 0.5315 0.5315 0.3215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.23253292
-Hartree energ DENC = -20953.67839600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20617437
PAW double counting = 19005.59994494 -18861.16920869
entropy T*S EENTRO = 0.04932297
eigenvalues EBANDS = -2164.84917493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36709881 eV
energy without entropy = -383.41642178 energy(sigma->0) = -383.38353980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4482321E-03 (-0.6898550E-03)
number of electron 184.0000094 magnetization
augmentation part 6.1513734 magnetization
Broyden mixing:
rms(total) = 0.26715E-01 rms(broyden)= 0.26645E-01
rms(prec ) = 0.32758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1667
3.1889 2.5404 1.0364 1.0364 0.9792 0.9241 0.9241 0.5921 0.5921 0.5102
0.5102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.23253292
-Hartree energ DENC = -20956.24198686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22859865
PAW double counting = 18996.51182788 -18852.07597636
entropy T*S EENTRO = 0.05028585
eigenvalues EBANDS = -2162.31363825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36665057 eV
energy without entropy = -383.41693642 energy(sigma->0) = -383.38341252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8563157E-02 (-0.2484991E-02)
number of electron 184.0000094 magnetization
augmentation part 6.1483662 magnetization
Broyden mixing:
rms(total) = 0.43605E-01 rms(broyden)= 0.43496E-01
rms(prec ) = 0.49694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
3.3571 2.5066 1.1495 1.1301 1.1301 0.9002 0.9002 0.7719 0.5450 0.5450
0.4391 0.4391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.23253292
-Hartree energ DENC = -20965.55907528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33026885
PAW double counting = 18981.74675645 -18837.30266714
entropy T*S EENTRO = 0.05084998
eigenvalues EBANDS = -2153.11558511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37521373 eV
energy without entropy = -383.42606371 energy(sigma->0) = -383.39216372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3702889E-02 (-0.1211301E-02)
number of electron 184.0000094 magnetization
augmentation part 6.1486742 magnetization
Broyden mixing:
rms(total) = 0.18244E-01 rms(broyden)= 0.18181E-01
rms(prec ) = 0.21538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1780
3.6829 2.4918 1.4051 1.4051 0.9171 0.9171 1.0245 1.0245 0.5307 0.5307
0.5149 0.5149 0.3545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.23253292
-Hartree energ DENC = -20969.83728001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36276252
PAW double counting = 18977.90826598 -18833.46237966
entropy T*S EENTRO = 0.05064036
eigenvalues EBANDS = -2148.87516433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37891662 eV
energy without entropy = -383.42955698 energy(sigma->0) = -383.39579674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7998215E-02 (-0.1739877E-03)
number of electron 184.0000094 magnetization
augmentation part 6.1488059 magnetization
Broyden mixing:
rms(total) = 0.13797E-01 rms(broyden)= 0.13774E-01
rms(prec ) = 0.16198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2528
4.3348 2.5114 1.7813 1.1989 1.1989 1.0679 1.0679 0.9111 0.9111 0.5483
0.5483 0.5647 0.4770 0.4170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.23253292
-Hartree energ DENC = -20974.74668131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38872428
PAW double counting = 18971.75740591 -18827.30952352
entropy T*S EENTRO = 0.05081882
eigenvalues EBANDS = -2144.00189754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38691483 eV
energy without entropy = -383.43773366 energy(sigma->0) = -383.40385444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9896766E-02 (-0.2497008E-03)
number of electron 184.0000094 magnetization
augmentation part 6.1494426 magnetization
Broyden mixing:
rms(total) = 0.99361E-02 rms(broyden)= 0.98959E-02
rms(prec ) = 0.11781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3364
5.3724 2.4767 2.4767 0.9506 0.9506 1.0419 1.0419 1.0970 1.0970 1.0216
0.5458 0.5458 0.5168 0.5168 0.3941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.23253292
-Hartree energ DENC = -20980.19878741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40422020
PAW double counting = 18964.34332965 -18819.89266562
entropy T*S EENTRO = 0.05071016
eigenvalues EBANDS = -2138.57785709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39681160 eV
energy without entropy = -383.44752176 energy(sigma->0) = -383.41371499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6091406E-02 (-0.1220882E-03)
number of electron 184.0000094 magnetization
augmentation part 6.1490273 magnetization
Broyden mixing:
rms(total) = 0.61783E-02 rms(broyden)= 0.61629E-02
rms(prec ) = 0.70033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3365
5.6767 2.5587 2.5587 0.9517 0.9517 1.0168 1.0168 1.1452 1.0412 1.0412
0.8594 0.5481 0.5481 0.5662 0.5069 0.3961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.23253292
-Hartree energ DENC = -20982.89110861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41428525
PAW double counting = 18965.34928236 -18820.89912467
entropy T*S EENTRO = 0.05020961
eigenvalues EBANDS = -2135.90068546
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40290301 eV
energy without entropy = -383.45311262 energy(sigma->0) = -383.41963954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.3175379E-02 (-0.2718746E-04)
number of electron 184.0000094 magnetization
augmentation part 6.1492252 magnetization
Broyden mixing:
rms(total) = 0.91308E-02 rms(broyden)= 0.91242E-02
rms(prec ) = 0.10281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3834
6.1302 2.7405 2.4771 1.1424 1.1424 1.2440 1.2440 1.1912 0.9317 0.9317
0.9049 0.9049 0.5460 0.5460 0.5228 0.5228 0.3947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.23253292
-Hartree energ DENC = -20983.56787896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41221966
PAW double counting = 18968.34697672 -18823.89676366
entropy T*S EENTRO = 0.05030558
eigenvalues EBANDS = -2135.22517625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40607839 eV
energy without entropy = -383.45638397 energy(sigma->0) = -383.42284691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4165013E-02 (-0.2947853E-04)
number of electron 184.0000094 magnetization
augmentation part 6.1490799 magnetization
Broyden mixing:
rms(total) = 0.62844E-02 rms(broyden)= 0.62781E-02
rms(prec ) = 0.69297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4238
6.6849 3.0010 2.3657 1.7652 1.2039 1.2039 1.2162 1.2162 0.9109 0.9109
0.9386 0.8403 0.8403 0.5468 0.5468 0.5210 0.5210 0.3945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.23253292
-Hartree energ DENC = -20984.31019281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40767835
PAW double counting = 18972.27380468 -18827.82299089
entropy T*S EENTRO = 0.05001871
eigenvalues EBANDS = -2134.48279994
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41024340 eV
energy without entropy = -383.46026211 energy(sigma->0) = -383.42691630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3408347E-02 (-0.3077905E-04)
number of electron 184.0000094 magnetization
augmentation part 6.1488208 magnetization
Broyden mixing:
rms(total) = 0.29181E-02 rms(broyden)= 0.28928E-02
rms(prec ) = 0.33420E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4575
7.0696 3.2617 2.3132 1.8098 1.3703 1.3703 1.1682 1.1682 0.9091 0.9091
0.9570 0.9570 0.9471 0.9471 0.5466 0.5466 0.5235 0.5235 0.3946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.23253292
-Hartree energ DENC = -20984.78205939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40325499
PAW double counting = 18975.22740842 -18830.77621647
entropy T*S EENTRO = 0.04998600
eigenvalues EBANDS = -2134.01026382
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41365175 eV
energy without entropy = -383.46363775 energy(sigma->0) = -383.43031375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1639526E-02 (-0.1616689E-04)
number of electron 184.0000094 magnetization
augmentation part 6.1485832 magnetization
Broyden mixing:
rms(total) = 0.40399E-02 rms(broyden)= 0.40289E-02
rms(prec ) = 0.45015E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
7.2296 3.5890 2.3258 2.3258 1.3934 1.3934 1.1378 1.1378 0.8992 0.8992
0.9183 0.9183 0.9248 0.8668 0.8668 0.5467 0.5467 0.5221 0.5221 0.3946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.23253292
-Hartree energ DENC = -20984.98435438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40102887
PAW double counting = 18974.99874562 -18830.54778706
entropy T*S EENTRO = 0.05015613
eigenvalues EBANDS = -2133.80731897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41529127 eV
energy without entropy = -383.46544740 energy(sigma->0) = -383.43200998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1081377E-02 (-0.7452504E-05)
number of electron 184.0000094 magnetization
augmentation part 6.1486648 magnetization
Broyden mixing:
rms(total) = 0.23582E-02 rms(broyden)= 0.23555E-02
rms(prec ) = 0.25828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4884
7.6228 4.0154 2.3914 2.3914 1.3534 1.3534 1.1657 1.1657 0.8958 0.8958
0.9087 0.9087 1.0396 0.9494 0.8321 0.8321 0.5467 0.5467 0.5233 0.5233
0.3946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.23253292
-Hartree energ DENC = -20985.05761429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39801478
PAW double counting = 18975.14192529 -18830.69084608
entropy T*S EENTRO = 0.05022442
eigenvalues EBANDS = -2133.73231528
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41637265 eV
energy without entropy = -383.46659707 energy(sigma->0) = -383.43311412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4788019E-03 (-0.1588216E-05)
number of electron 184.0000094 magnetization
augmentation part 6.1486330 magnetization
Broyden mixing:
rms(total) = 0.20322E-02 rms(broyden)= 0.20319E-02
rms(prec ) = 0.22531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5557
8.0012 4.3072 2.5575 2.5575 1.4553 1.4553 1.4282 1.4282 0.8979 0.8979
0.9836 0.9836 1.0177 1.0177 0.8997 0.8997 0.9031 0.5467 0.5467 0.5227
0.5227 0.3946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.23253292
-Hartree energ DENC = -20985.15111154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39780066
PAW double counting = 18975.62816112 -18831.17716384
entropy T*S EENTRO = 0.05016808
eigenvalues EBANDS = -2133.63894445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41685145 eV
energy without entropy = -383.46701953 energy(sigma->0) = -383.43357415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6839804E-03 (-0.9663660E-05)
number of electron 184.0000094 magnetization
augmentation part 6.1487679 magnetization
Broyden mixing:
rms(total) = 0.20068E-02 rms(broyden)= 0.19937E-02
rms(prec ) = 0.22375E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5613
8.1354 4.7787 2.6987 2.6987 1.8971 1.3337 1.3337 0.9122 0.9122 0.9598
0.9598 1.1486 1.1486 0.9062 0.9062 0.9516 0.9516 0.5467 0.5467 0.7428
0.5227 0.5227 0.3946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.23253292
-Hartree energ DENC = -20985.21994979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39678941
PAW double counting = 18974.10168493 -18829.65049208
entropy T*S EENTRO = 0.05021127
eigenvalues EBANDS = -2133.57001769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41753543 eV
energy without entropy = -383.46774670 energy(sigma->0) = -383.43427252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.1538701E-03 (-0.1200875E-05)
number of electron 184.0000094 magnetization
augmentation part 6.1487421 magnetization
Broyden mixing:
rms(total) = 0.12005E-02 rms(broyden)= 0.11992E-02
rms(prec ) = 0.13567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5105
8.1369 4.7670 2.6645 2.6645 1.7832 1.3234 1.3234 1.1643 1.1643 1.0070
1.0070 0.9021 0.9021 0.9000 0.9000 0.5467 0.5467 0.9388 0.8893 0.7324
0.3946 0.5237 0.5237 0.5462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.23253292
-Hartree energ DENC = -20985.22870088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39665798
PAW double counting = 18973.81131998 -18829.36023883
entropy T*S EENTRO = 0.05023670
eigenvalues EBANDS = -2133.56120277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41768930 eV
energy without entropy = -383.46792600 energy(sigma->0) = -383.43443487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7913550E-05 (-0.3543391E-06)
number of electron 184.0000094 magnetization
augmentation part 6.1487421 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14628.23253292
-Hartree energ DENC = -20985.23040536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39670402
PAW double counting = 18973.96714605 -18829.51609134
entropy T*S EENTRO = 0.05022326
eigenvalues EBANDS = -2133.55951235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41769721 eV
energy without entropy = -383.46792048 energy(sigma->0) = -383.43443830
--------------------------------------------------------------------------------------------------------
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 -57.5782 2 -57.4134 3 -57.9629 4 -57.6515 5 -57.5532
6 -58.0335 7 -93.0572 8 -93.5146 9 -93.0323 10 -92.7700
11 -92.7568 12 -93.1821 13 -93.5889 14 -93.1382 15 -92.8062
16 -92.7858 17 -79.3597 18 -79.6995 19 -80.4253 20 -80.2387
21 -79.5520 22 -79.8297 23 -80.5147 24 -80.3048 25 -71.9676
26 -72.2075 27 -72.2266 28 -71.9313 29 -72.1525 30 -72.3137
31 -41.6958 32 -41.6017 33 -43.4053 34 -41.2114 35 -41.1668
36 -41.2713 37 -41.7598 38 -41.7957 39 -41.7303 40 -44.7501
41 -44.6854 42 -39.7347 43 -39.7223 44 -39.7197 45 -39.7589
46 -39.7069 47 -39.7910 48 -42.9058 49 -42.9266 50 -42.8719
51 -42.9615 52 -41.7855 53 -41.7033 54 -43.5740 55 -41.4223
56 -41.3918 57 -41.5216 58 -41.8275 59 -41.8559 60 -41.8044
61 -44.8344 62 -44.7436 63 -39.9158 64 -39.8468 65 -39.8286
66 -39.8108 67 -39.7339 68 -39.7848 69 -42.9004 70 -42.8992
71 -43.0258 72 -43.0461
E-fermi : -5.1762 XC(G=0): -1.0479 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0750 2.00000
2 -25.0017 2.00000
3 -24.5253 2.00000
4 -24.4445 2.00000
5 -24.1894 2.00000
6 -24.0540 2.00000
7 -23.6788 2.00000
8 -23.5217 2.00000
9 -20.5322 2.00000
10 -20.5094 2.00000
11 -20.3254 2.00000
12 -20.3221 2.00000
13 -19.5469 2.00000
14 -19.5408 2.00000
15 -17.3194 2.00000
16 -17.2239 2.00000
17 -16.8449 2.00000
18 -16.6942 2.00000
19 -16.4410 2.00000
20 -16.2685 2.00000
21 -13.7303 2.00000
22 -13.5901 2.00000
23 -13.3854 2.00000
24 -13.2240 2.00000
25 -12.8118 2.00000
26 -12.7560 2.00000
27 -12.5753 2.00000
28 -12.5076 2.00000
29 -12.2750 2.00000
30 -12.1315 2.00000
31 -11.7184 2.00000
32 -11.6148 2.00000
33 -11.4377 2.00000
34 -11.3302 2.00000
35 -11.2936 2.00000
36 -11.2621 2.00000
37 -10.5737 2.00000
38 -10.5163 2.00000
39 -10.2627 2.00000
40 -10.1720 2.00000
41 -10.0343 2.00000
42 -9.9189 2.00000
43 -9.8682 2.00000
44 -9.7802 2.00000
45 -9.6647 2.00000
46 -9.6546 2.00000
47 -9.5529 2.00000
48 -9.5319 2.00000
49 -9.4436 2.00000
50 -9.3939 2.00000
51 -9.3072 2.00000
52 -9.2254 2.00000
53 -9.1606 2.00000
54 -9.0937 2.00000
55 -9.0714 2.00000
56 -8.9278 2.00000
57 -8.8267 2.00000
58 -8.7047 2.00000
59 -8.6444 2.00000
60 -8.6324 2.00000
61 -8.4808 2.00000
62 -8.4459 2.00000
63 -8.2194 2.00000
64 -8.1736 2.00000
65 -8.1196 2.00000
66 -8.0634 2.00000
67 -7.9218 2.00000
68 -7.9172 2.00000
69 -7.8700 2.00000
70 -7.7822 2.00000
71 -7.5336 2.00000
72 -7.4634 2.00000
73 -7.4453 2.00000
74 -7.3455 2.00000
75 -7.2032 2.00000
76 -7.1143 2.00000
77 -7.0581 2.00000
78 -7.0279 2.00000
79 -6.8889 2.00000
80 -6.8427 2.00000
81 -6.7929 2.00000
82 -6.7213 2.00000
83 -6.7197 2.00000
84 -6.5541 2.00000
85 -6.1123 2.00000
86 -6.0565 2.00000
87 -5.9391 2.00000
88 -5.8811 2.00001
89 -5.3851 2.05830
90 -5.3828 2.05643
91 -5.3390 1.98699
92 -5.3103 1.89828
93 -0.8330 -0.00000
94 -0.7544 -0.00000
95 -0.3718 -0.00000
96 -0.2933 -0.00000
97 -0.1890 -0.00000
98 -0.1057 -0.00000
99 -0.0409 -0.00000
100 0.0041 -0.00000
101 0.1590 0.00000
102 0.2477 0.00000
103 0.2860 0.00000
104 0.3494 0.00000
105 0.3766 0.00000
106 0.4054 0.00000
107 0.5154 0.00000
108 0.5309 0.00000
109 0.5745 0.00000
110 0.6130 0.00000
111 0.6461 0.00000
112 0.6592 0.00000
113 0.6692 0.00000
114 0.7027 0.00000
115 0.7407 0.00000
116 0.7595 0.00000
117 0.8060 0.00000
118 0.8114 0.00000
119 0.8354 0.00000
120 0.8541 0.00000
121 0.8997 0.00000
122 0.9082 0.00000
123 0.9405 0.00000
124 1.0354 0.00000
125 1.0491 0.00000
126 1.0690 0.00000
127 1.0863 0.00000
128 1.1098 0.00000
129 1.1331 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.005 8.446 -0.003 0.005 -18.662 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.247 -3.070 0.100 0.202 -0.036 0.015 0.031 -0.006
-3.070 1.328 -0.075 -0.159 0.035 -0.008 -0.017 0.004
0.100 -0.075 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.004 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4964.66382 4140.92800 5522.62790 665.12551 -459.08496 1329.74835
Hartree 6933.83319 6275.81730 7775.55810 565.74279 -387.41216 1279.49284
E(xc) -723.96072 -724.30384 -724.09419 0.27172 -0.30200 -0.03895
Local -13889.33886-12406.02279-15266.24974 -1223.30008 824.86322 -2611.22279
n-local -65.25830 -62.72998 -64.48780 -0.20823 -0.21479 -1.50846
augment 10.92423 10.19084 10.06688 -0.35430 1.45236 -0.03881
Kinetic 2746.82308 2742.74683 2723.33195 -6.78027 20.85999 4.24920
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.5508145 -10.6108816 -10.4841513 0.4971327 0.1616538 0.6813848
in kB -1.7002332 -1.8889460 -1.8663855 0.0884994 0.0287776 0.1212999
external PRESSURE = -1.8185216 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
-----------------------------------------------------------------------------------------------
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-.292E+02 -.576E+02 -.559E+02 0.305E+02 0.644E+02 0.576E+02 -.132E+01 -.684E+01 -.170E+01 0.383E-03 0.398E-02 0.133E-02
-.764E+02 0.574E+02 -.454E+02 0.820E+02 -.615E+02 0.469E+02 -.564E+01 0.411E+01 -.151E+01 0.277E-02 -.168E-02 0.129E-02
-.709E+02 0.118E+02 0.649E+02 0.760E+02 -.103E+02 -.697E+02 -.516E+01 -.155E+01 0.477E+01 0.295E-02 0.800E-03 -.310E-02
-.356E+02 0.836E+02 -.330E+02 0.375E+02 -.890E+02 0.373E+02 -.195E+01 0.539E+01 -.433E+01 0.101E-02 -.347E-02 0.218E-02
-----------------------------------------------------------------------------------------------
0.381E+02 -.581E+02 -.319E+02 -.242E-12 0.000E+00 0.632E-12 -.381E+02 0.581E+02 0.319E+02 -.368E-01 0.382E-01 -.497E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38785 10.54587 4.83748 0.006961 -0.002909 -0.000458
7.94655 7.94233 4.10528 -0.000487 -0.009025 0.005741
4.04082 9.12051 3.35692 0.000276 -0.002961 -0.002392
19.42296 12.77321 7.35118 0.060307 0.022831 0.003541
16.54900 11.62536 7.39563 -0.002331 -0.017729 0.030780
17.92047 15.51348 7.35047 0.000101 -0.000898 -0.001342
8.00535 9.80590 4.21127 0.008386 -0.006992 -0.005622
4.98732 10.71431 3.62266 -0.001057 0.005622 0.000298
10.74879 10.78991 5.35193 -0.004916 0.012920 -0.005879
13.41086 9.49308 5.35222 0.011441 0.018574 -0.031046
11.17923 8.44742 7.21988 -0.008410 -0.021770 -0.000812
18.24487 11.49769 6.63915 0.027460 0.026273 0.033029
19.34793 14.50469 6.67887 0.006214 0.021353 -0.003127
19.14308 8.44212 6.58000 -0.000635 -0.011751 -0.012145
17.19801 6.41296 5.52467 -0.026887 0.003375 -0.025904
17.04042 7.33199 8.44637 0.016949 -0.019730 0.012925
8.38315 10.46565 2.74349 0.002642 -0.004323 -0.013965
9.20490 10.21208 5.27485 -0.033981 -0.002688 0.000152
5.72102 11.23289 2.20873 0.001787 -0.001945 0.001678
3.92678 11.93582 4.02771 0.000885 0.002774 0.004742
18.15682 11.66207 4.99358 -0.021602 0.010535 0.033141
18.82551 9.99985 6.99770 0.030751 -0.017485 -0.000208
19.21745 14.28861 5.02195 0.001889 0.002611 -0.003440
20.77649 15.33162 6.91368 0.006958 0.016625 0.000582
11.78712 9.53044 5.97775 -0.012859 -0.022004 -0.013316
10.30591 9.20342 8.49992 -0.011682 0.000774 0.005621
14.03977 11.09929 5.42135 0.010551 0.097365 -0.068051
17.78387 7.39767 6.85086 -0.001243 0.016273 0.018664
18.09884 7.70674 9.74833 0.080483 0.021806 0.056271
18.24541 5.15821 4.96198 -0.020733 0.020795 -0.004563
6.03969 9.97315 5.71434 -0.001310 0.003374 0.001388
6.62381 11.56243 5.19981 -0.001774 0.000590 -0.003053
7.61865 10.86991 2.28180 0.002077 -0.002510 -0.000159
7.79207 7.48176 5.09233 -0.005517 -0.005320 0.009473
8.89805 7.56083 3.70445 -0.000412 0.001357 -0.002381
7.14328 7.60020 3.43506 -0.002395 0.002618 -0.002721
3.24548 9.24529 2.60602 0.001387 -0.000073 0.001179
3.57458 8.76620 4.28986 0.000059 0.001651 -0.002151
4.71285 8.32446 3.00254 -0.003200 -0.007302 -0.000748
5.16609 11.69428 1.56051 -0.009071 0.005004 -0.003244
3.07514 11.68976 4.41863 -0.005352 -0.010592 0.006125
11.24061 11.18934 4.00486 -0.000853 0.000351 -0.011277
10.71566 11.96613 6.26714 -0.000319 0.012531 0.014865
14.14540 8.45906 6.14888 0.002659 0.011595 -0.010524
13.48792 9.14712 3.90566 -0.035525 -0.080032 -0.065958
10.23673 7.46479 6.61380 -0.010175 -0.013215 0.001722
12.36478 7.76254 7.80622 0.002695 -0.000496 0.002241
9.35779 9.53354 8.33463 -0.005391 -0.001368 -0.001066
10.78610 9.81196 9.15878 0.002878 0.010069 0.011087
14.76451 11.38913 4.76515 -0.053596 -0.066646 -0.064979
14.21419 11.54017 6.32114 -0.149634 0.018418 0.003644
19.29490 12.80141 8.44688 0.011163 0.001769 0.000087
20.44342 12.39763 7.16509 0.065303 0.020362 0.001859
18.53291 12.50543 4.66235 -0.015965 -0.008161 0.005324
16.53676 11.42398 8.47494 0.083870 0.055228 0.075118
15.91538 10.86799 6.91739 0.013254 -0.060077 0.031380
16.09714 12.61322 7.21311 0.020652 -0.004074 0.038317
17.89717 16.52180 6.90895 0.003830 0.000672 0.002272
17.98158 15.62382 8.44469 0.003354 0.003548 -0.003401
16.95824 15.03072 7.12251 -0.000044 -0.000308 0.000829
19.45928 15.03616 4.45253 0.000549 -0.002719 -0.002952
20.78666 16.03224 7.58345 0.001842 -0.002150 -0.006605
19.48888 8.34150 5.12805 0.000266 0.003241 0.010171
20.31838 8.03584 7.40169 0.011992 -0.002391 0.007534
15.94376 5.77488 6.01675 0.001254 -0.002068 0.003743
16.95133 7.27062 4.33156 0.002099 0.001418 -0.003449
15.92559 8.32026 8.54544 0.001686 -0.008748 -0.005276
16.52709 5.94196 8.62516 0.002027 0.010857 -0.011372
18.29581 8.67856 9.97750 -0.021579 -0.037757 -0.017701
18.91017 7.12521 9.95068 -0.056901 0.025018 -0.021926
18.98430 5.38158 4.29972 0.008004 -0.003809 -0.009716
18.53167 4.40402 5.58117 0.008892 -0.028150 0.007410
-----------------------------------------------------------------------------------
total drift: -0.027864 -0.008785 0.007822
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4176972150 eV
energy without entropy= -383.4679204778 energy(sigma->0) = -383.43443830
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.496 0.013 2.181
5 0.674 1.512 0.017 2.203
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.267 1.906
10 0.679 0.987 0.240 1.906
11 0.679 0.982 0.236 1.897
12 0.666 0.965 0.338 1.969
13 0.672 0.959 0.318 1.950
14 0.674 0.966 0.275 1.914
15 0.679 0.982 0.236 1.897
16 0.679 0.979 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.196 0.006 3.176
26 0.964 2.235 0.014 3.212
27 0.967 2.233 0.014 3.214
28 0.975 2.196 0.006 3.177
29 0.961 2.240 0.014 3.215
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.162 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.80 3.04 91.94
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 698.890
User time (sec): 629.326
System time (sec): 69.563
Elapsed time (sec): 700.070
Maximum memory used (kb): 1296668.
Average memory used (kb): N/A
Minor page faults: 365155
Major page faults: 0
Voluntary context switches: 12456