iterations/neb0_image03_iter1_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 00:02:19
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.353 0.550 0.422- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.366 0.441 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.457 0.535 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.589 0.332 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.525 0.375 0.463- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.512 0.233 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.334 0.517 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.408 0.592 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.229 0.501 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.173 0.418 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.225 0.352 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.584 0.366 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.573 0.243 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.651 0.486 0.460- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.641 0.594 0.598- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.611 0.621 0.408- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.337 0.578 0.608- 33 0.98 7 1.65
18 0.281 0.495 0.525- 9 1.64 7 1.65
19 0.410 0.637 0.513- 40 0.97 8 1.68
20 0.409 0.643 0.330- 41 0.97 8 1.66
21 0.613 0.317 0.495- 54 0.98 12 1.66
22 0.607 0.441 0.432- 14 1.65 12 1.65
23 0.588 0.205 0.386- 61 0.97 13 1.68
24 0.603 0.206 0.212- 62 0.97 13 1.67
25 0.209 0.422 0.587- 9 1.75 10 1.75 11 1.76
26 0.226 0.365 0.410- 48 1.02 49 1.02 11 1.72
27 0.125 0.466 0.672- 50 1.02 51 1.02 10 1.73
28 0.635 0.567 0.487- 14 1.74 15 1.75 16 1.76
29 0.622 0.602 0.298- 69 1.02 70 1.02 16 1.72
30 0.694 0.614 0.634- 72 1.02 71 1.02 15 1.73
31 0.352 0.510 0.372- 1 1.10
32 0.328 0.587 0.400- 1 1.11
33 0.361 0.610 0.595- 17 0.98
34 0.362 0.400 0.520- 2 1.10
35 0.353 0.423 0.633- 2 1.10
36 0.401 0.452 0.577- 2 1.10
37 0.489 0.562 0.411- 3 1.10
38 0.456 0.504 0.351- 3 1.10
39 0.458 0.501 0.469- 3 1.10
40 0.435 0.666 0.523- 19 0.97
41 0.437 0.652 0.301- 20 0.97
42 0.223 0.547 0.634- 9 1.49
43 0.203 0.527 0.478- 9 1.49
44 0.160 0.346 0.687- 10 1.49
45 0.196 0.442 0.761- 10 1.49
46 0.271 0.330 0.548- 11 1.49
47 0.191 0.299 0.544- 11 1.49
48 0.252 0.389 0.382- 26 1.02
49 0.197 0.375 0.376- 26 1.02
50 0.125 0.514 0.696- 27 1.02
51 0.103 0.460 0.622- 27 1.02
52 0.570 0.364 0.264- 4 1.10
53 0.624 0.338 0.290- 4 1.10
54 0.611 0.270 0.477- 21 0.98
55 0.506 0.408 0.419- 5 1.10
56 0.524 0.396 0.531- 5 1.10
57 0.508 0.326 0.466- 5 1.10
58 0.503 0.180 0.264- 6 1.10
59 0.503 0.257 0.205- 6 1.10
60 0.492 0.256 0.321- 6 1.10
61 0.591 0.156 0.384- 23 0.97
62 0.590 0.202 0.153- 24 0.97
63 0.673 0.457 0.541- 14 1.49
64 0.682 0.485 0.384- 14 1.49
65 0.614 0.657 0.605- 15 1.49
66 0.625 0.542 0.660- 15 1.49
67 0.561 0.620 0.416- 16 1.50
68 0.628 0.689 0.427- 16 1.49
69 0.606 0.563 0.269- 29 1.02
70 0.654 0.605 0.275- 29 1.02
71 0.716 0.577 0.652- 30 1.02
72 0.711 0.653 0.607- 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)
0.352947350 0.550268280 0.422157290
0.365544770 0.441300320 0.568607650
0.457259920 0.534785210 0.411696470
0.589014040 0.332390040 0.309707840
0.524981540 0.374658930 0.463322600
0.512160870 0.232699440 0.268159030
0.333910860 0.517265730 0.533213300
0.408189030 0.592385250 0.417972190
0.228660610 0.500891630 0.555886100
0.172973750 0.417814960 0.679163830
0.224615160 0.352158690 0.523384320
0.584237760 0.365959560 0.426689100
0.573063130 0.243303640 0.291798490
0.650614820 0.485844090 0.460365270
0.641367310 0.594470960 0.597741440
0.611235320 0.620579140 0.407955750
0.337150060 0.577537920 0.608479090
0.280989830 0.495277100 0.525278020
0.409786560 0.636807200 0.513068270
0.408509530 0.643273700 0.330185530
0.612863840 0.316886460 0.494715340
0.606885600 0.440995340 0.431714720
0.588344920 0.204672600 0.386070740
0.602781090 0.206307670 0.211910110
0.209010050 0.422170420 0.587319210
0.225833380 0.364524850 0.409767090
0.125467330 0.466150240 0.671982330
0.635121610 0.566925070 0.487444970
0.622224450 0.601537260 0.298381640
0.694392590 0.614286810 0.633901140
0.352499160 0.509835650 0.372123710
0.328015040 0.587440880 0.400158490
0.360937210 0.609670560 0.595422680
0.362224170 0.400302300 0.520109550
0.352870270 0.423243510 0.633111540
0.401256980 0.452277620 0.576901070
0.489040260 0.562434000 0.410921720
0.455833840 0.504195160 0.350724860
0.458224400 0.500623650 0.469127410
0.435044380 0.666111760 0.523355180
0.436851660 0.652083280 0.301414530
0.222871400 0.546535370 0.633901080
0.203135080 0.527434040 0.478189860
0.160082040 0.346119670 0.687296670
0.196009440 0.442153930 0.761064480
0.270540510 0.330470010 0.548293250
0.191480680 0.298740850 0.543658030
0.252266530 0.388526540 0.381827690
0.197358170 0.375190460 0.375760360
0.125269210 0.513736250 0.695764290
0.102793700 0.460215400 0.622218760
0.569598630 0.364158570 0.263765490
0.624341470 0.337536220 0.290118280
0.611312790 0.269746360 0.477232180
0.505866340 0.407634980 0.418766310
0.523767230 0.396139100 0.530840100
0.508194870 0.325750240 0.465705390
0.502824110 0.179596560 0.263502250
0.502930580 0.256882520 0.204782590
0.491738450 0.255628820 0.320885940
0.591001300 0.156326040 0.383823900
0.589571960 0.202296300 0.153190030
0.672621220 0.457029230 0.541010370
0.682348040 0.485414910 0.383721690
0.614096580 0.656731960 0.604549020
0.625241900 0.541559530 0.659776560
0.561499320 0.619664480 0.416139450
0.628164160 0.689354880 0.426663480
0.605970390 0.562789370 0.268864520
0.653906820 0.604845570 0.274570010
0.715758090 0.577131240 0.651957320
0.711336520 0.653440070 0.606837350
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)
0.35294735 0.55026828 0.42215729
0.36554477 0.44130032 0.56860765
0.45725992 0.53478521 0.41169647
0.58901404 0.33239004 0.30970784
0.52498154 0.37465893 0.46332260
0.51216087 0.23269944 0.26815903
0.33391086 0.51726573 0.53321330
0.40818903 0.59238525 0.41797219
0.22866061 0.50089163 0.55588610
0.17297375 0.41781496 0.67916383
0.22461516 0.35215869 0.52338432
0.58423776 0.36595956 0.42668910
0.57306313 0.24330364 0.29179849
0.65061482 0.48584409 0.46036527
0.64136731 0.59447096 0.59774144
0.61123532 0.62057914 0.40795575
0.33715006 0.57753792 0.60847909
0.28098983 0.49527710 0.52527802
0.40978656 0.63680720 0.51306827
0.40850953 0.64327370 0.33018553
0.61286384 0.31688646 0.49471534
0.60688560 0.44099534 0.43171472
0.58834492 0.20467260 0.38607074
0.60278109 0.20630767 0.21191011
0.20901005 0.42217042 0.58731921
0.22583338 0.36452485 0.40976709
0.12546733 0.46615024 0.67198233
0.63512161 0.56692507 0.48744497
0.62222445 0.60153726 0.29838164
0.69439259 0.61428681 0.63390114
0.35249916 0.50983565 0.37212371
0.32801504 0.58744088 0.40015849
0.36093721 0.60967056 0.59542268
0.36222417 0.40030230 0.52010955
0.35287027 0.42324351 0.63311154
0.40125698 0.45227762 0.57690107
0.48904026 0.56243400 0.41092172
0.45583384 0.50419516 0.35072486
0.45822440 0.50062365 0.46912741
0.43504438 0.66611176 0.52335518
0.43685166 0.65208328 0.30141453
0.22287140 0.54653537 0.63390108
0.20313508 0.52743404 0.47818986
0.16008204 0.34611967 0.68729667
0.19600944 0.44215393 0.76106448
0.27054051 0.33047001 0.54829325
0.19148068 0.29874085 0.54365803
0.25226653 0.38852654 0.38182769
0.19735817 0.37519046 0.37576036
0.12526921 0.51373625 0.69576429
0.10279370 0.46021540 0.62221876
0.56959863 0.36415857 0.26376549
0.62434147 0.33753622 0.29011828
0.61131279 0.26974636 0.47723218
0.50586634 0.40763498 0.41876631
0.52376723 0.39613910 0.53084010
0.50819487 0.32575024 0.46570539
0.50282411 0.17959656 0.26350225
0.50293058 0.25688252 0.20478259
0.49173845 0.25562882 0.32088594
0.59100130 0.15632604 0.38382390
0.58957196 0.20229630 0.15319003
0.67262122 0.45702923 0.54101037
0.68234804 0.48541491 0.38372169
0.61409658 0.65673196 0.60454902
0.62524190 0.54155953 0.65977656
0.56149932 0.61966448 0.41613945
0.62816416 0.68935488 0.42666348
0.60597039 0.56278937 0.26886452
0.65390682 0.60484557 0.27457001
0.71575809 0.57713124 0.65195732
0.71133652 0.65344007 0.60683735
position of ions in cartesian coordinates (Angst):
10.58842050 11.00536560 6.33235935
10.96634310 8.82600640 8.52911475
13.71779760 10.69570420 6.17544705
17.67042120 6.64780080 4.64561760
15.74944620 7.49317860 6.94983900
15.36482610 4.65398880 4.02238545
10.01732580 10.34531460 7.99819950
12.24567090 11.84770500 6.26958285
6.85981830 10.01783260 8.33829150
5.18921250 8.35629920 10.18745745
6.73845480 7.04317380 7.85076480
17.52713280 7.31919120 6.40033650
17.19189390 4.86607280 4.37697735
19.51844460 9.71688180 6.90547905
19.24101930 11.88941920 8.96612160
18.33705960 12.41158280 6.11933625
10.11450180 11.55075840 9.12718635
8.42969490 9.90554200 7.87917030
12.29359680 12.73614400 7.69602405
12.25528590 12.86547400 4.95278295
18.38591520 6.33772920 7.42073010
18.20656800 8.81990680 6.47572080
17.65034760 4.09345200 5.79106110
18.08343270 4.12615340 3.17865165
6.27030150 8.44340840 8.80978815
6.77500140 7.29049700 6.14650635
3.76401990 9.32300480 10.07973495
19.05364830 11.33850140 7.31167455
18.66673350 12.03074520 4.47572460
20.83177770 12.28573620 9.50851710
10.57497480 10.19671300 5.58185565
9.84045120 11.74881760 6.00237735
10.82811630 12.19341120 8.93134020
10.86672510 8.00604600 7.80164325
10.58610810 8.46487020 9.49667310
12.03770940 9.04555240 8.65351605
14.67120780 11.24868000 6.16382580
13.67501520 10.08390320 5.26087290
13.74673200 10.01247300 7.03691115
13.05133140 13.32223520 7.85032770
13.10554980 13.04166560 4.52121795
6.68614200 10.93070740 9.50851620
6.09405240 10.54868080 7.17284790
4.80246120 6.92239340 10.30945005
5.88028320 8.84307860 11.41596720
8.11621530 6.60940020 8.22439875
5.74442040 5.97481700 8.15487045
7.56799590 7.77053080 5.72741535
5.92074510 7.50380920 5.63640540
3.75807630 10.27472500 10.43646435
3.08381100 9.20430800 9.33328140
17.08795890 7.28317140 3.95648235
18.73024410 6.75072440 4.35177420
18.33938370 5.39492720 7.15848270
15.17599020 8.15269960 6.28149465
15.71301690 7.92278200 7.96260150
15.24584610 6.51500480 6.98558085
15.08472330 3.59193120 3.95253375
15.08791740 5.13765040 3.07173885
14.75215350 5.11257640 4.81328910
17.73003900 3.12652080 5.75735850
17.68715880 4.04592600 2.29785045
20.17863660 9.14058460 8.11515555
20.47044120 9.70829820 5.75582535
18.42289740 13.13463920 9.06823530
18.75725700 10.83119060 9.89664840
16.84497960 12.39328960 6.24209175
18.84492480 13.78709760 6.39995220
18.17911170 11.25578740 4.03296780
19.61720460 12.09691140 4.11855015
21.47274270 11.54262480 9.77935980
21.34009560 13.06880140 9.10256025
--------------------------------------------------------------------------------------------------------
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 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2395
Maximum index for augmentation-charges 4257 (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 : 306
total energy-change (2. order) : 0.1618406E+04 (-0.4227444E+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 = 14648.15373291
-Hartree energ DENC = -20166.67588820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67692558
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02631311
eigenvalues EBANDS = -932.57272670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.40568267 eV
energy without entropy = 1618.43199578 energy(sigma->0) = 1618.41445371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320850E+04 (-0.1243540E+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 = 14648.15373291
-Hartree energ DENC = -20166.67588820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67692558
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05065773
eigenvalues EBANDS = -2253.49977534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.55560487 eV
energy without entropy = 297.50494713 energy(sigma->0) = 297.53871896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6549267E+03 (-0.6513190E+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 = 14648.15373291
-Hartree energ DENC = -20166.67588820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67692558
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01830877
eigenvalues EBANDS = -2908.39413921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.37110796 eV
energy without entropy = -357.38941673 energy(sigma->0) = -357.37721088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7603977E+02 (-0.7572121E+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 = 14648.15373291
-Hartree energ DENC = -20166.67588820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67692558
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03026187
eigenvalues EBANDS = -2984.44586171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.41087736 eV
energy without entropy = -433.44113923 energy(sigma->0) = -433.42096465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1737692E+01 (-0.1735493E+01)
number of electron 183.9999960 magnetization
augmentation part 8.2975879 magnetization
Broyden mixing:
rms(total) = 0.42677E+01 rms(broyden)= 0.42652E+01
rms(prec ) = 0.44281E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.15373291
-Hartree energ DENC = -20166.67588820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.67692558
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03047236
eigenvalues EBANDS = -2986.18376440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.14856955 eV
energy without entropy = -435.17904192 energy(sigma->0) = -435.15872701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4605416E+02 (-0.1514207E+02)
number of electron 183.9999961 magnetization
augmentation part 6.3935399 magnetization
Broyden mixing:
rms(total) = 0.20834E+01 rms(broyden)= 0.20826E+01
rms(prec ) = 0.21212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1473
1.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.15373291
-Hartree energ DENC = -20593.70812333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04334187
PAW double counting = 10127.24118941 -9981.76020701
entropy T*S EENTRO = 0.03871744
eigenvalues EBANDS = -2533.34476783
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09441095 eV
energy without entropy = -389.13312839 energy(sigma->0) = -389.10731676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3495038E+01 (-0.1234351E+01)
number of electron 183.9999961 magnetization
augmentation part 6.1016943 magnetization
Broyden mixing:
rms(total) = 0.10424E+01 rms(broyden)= 0.10422E+01
rms(prec ) = 0.10675E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
1.2888 1.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.15373291
-Hartree energ DENC = -20732.77037440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.21411953
PAW double counting = 15022.69225640 -14877.92353244
entropy T*S EENTRO = 0.03868628
eigenvalues EBANDS = -2398.24596687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59937300 eV
energy without entropy = -385.63805928 energy(sigma->0) = -385.61226843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1442927E+01 (-0.2309475E+00)
number of electron 183.9999961 magnetization
augmentation part 6.1973113 magnetization
Broyden mixing:
rms(total) = 0.42682E+00 rms(broyden)= 0.42676E+00
rms(prec ) = 0.44578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.2688 1.0748 1.0748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.15373291
-Hartree energ DENC = -20804.37828499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.23735407
PAW double counting = 17260.33191535 -17115.77555869
entropy T*S EENTRO = 0.02068289
eigenvalues EBANDS = -2328.98799356
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15644643 eV
energy without entropy = -384.17712932 energy(sigma->0) = -384.16334073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5776308E+00 (-0.7409040E-01)
number of electron 183.9999961 magnetization
augmentation part 6.1673975 magnetization
Broyden mixing:
rms(total) = 0.10520E+00 rms(broyden)= 0.10504E+00
rms(prec ) = 0.12381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3323
2.3127 1.0483 0.9842 0.9842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.15373291
-Hartree energ DENC = -20884.40294966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.41588529
PAW double counting = 18923.64622836 -18779.38984885
entropy T*S EENTRO = 0.03704796
eigenvalues EBANDS = -2252.28061724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57881563 eV
energy without entropy = -383.61586359 energy(sigma->0) = -383.59116495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5543933E-01 (-0.1340247E-01)
number of electron 183.9999961 magnetization
augmentation part 6.1558656 magnetization
Broyden mixing:
rms(total) = 0.78500E-01 rms(broyden)= 0.78401E-01
rms(prec ) = 0.94546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2538
2.2694 1.3119 0.9882 0.9882 0.7111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.15373291
-Hartree energ DENC = -20902.58491406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.96236914
PAW double counting = 19012.81623880 -18868.52941731
entropy T*S EENTRO = 0.03897147
eigenvalues EBANDS = -2234.62206284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52337630 eV
energy without entropy = -383.56234777 energy(sigma->0) = -383.53636679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1773926E-01 (-0.9405794E-02)
number of electron 183.9999961 magnetization
augmentation part 6.1534228 magnetization
Broyden mixing:
rms(total) = 0.59368E-01 rms(broyden)= 0.59270E-01
rms(prec ) = 0.74898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2493
2.0238 2.0238 1.0864 1.0864 0.7042 0.5710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.15373291
-Hartree energ DENC = -20913.70480885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16662690
PAW double counting = 18998.80799645 -18854.46786937
entropy T*S EENTRO = 0.03736137
eigenvalues EBANDS = -2223.74038205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50563705 eV
energy without entropy = -383.54299841 energy(sigma->0) = -383.51809083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1998091E-01 (-0.1741069E-02)
number of electron 183.9999961 magnetization
augmentation part 6.1552273 magnetization
Broyden mixing:
rms(total) = 0.39847E-01 rms(broyden)= 0.39749E-01
rms(prec ) = 0.53584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3257
2.4534 2.4534 1.1230 1.1230 1.0175 0.5547 0.5547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.15373291
-Hartree energ DENC = -20928.61787421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43314622
PAW double counting = 18979.48954799 -18835.08959033
entropy T*S EENTRO = 0.04035707
eigenvalues EBANDS = -2209.13668140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48565614 eV
energy without entropy = -383.52601321 energy(sigma->0) = -383.49910850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.5853480E-02 (-0.1003081E-01)
number of electron 183.9999961 magnetization
augmentation part 6.1528047 magnetization
Broyden mixing:
rms(total) = 0.71041E-01 rms(broyden)= 0.70769E-01
rms(prec ) = 0.82161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2661
2.6099 2.6099 1.0316 1.0316 0.9890 0.9890 0.4875 0.3802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.15373291
-Hartree energ DENC = -20947.29702417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78899434
PAW double counting = 18976.28921648 -18831.84434073
entropy T*S EENTRO = 0.03835049
eigenvalues EBANDS = -2190.85043759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47980266 eV
energy without entropy = -383.51815315 energy(sigma->0) = -383.49258616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.4002685E-02 (-0.1093256E-01)
number of electron 183.9999961 magnetization
augmentation part 6.1505078 magnetization
Broyden mixing:
rms(total) = 0.33303E-01 rms(broyden)= 0.32821E-01
rms(prec ) = 0.40378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2235
2.7388 2.6618 1.0783 1.0783 0.9645 0.9645 0.6081 0.6081 0.3088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.15373291
-Hartree energ DENC = -20954.61816365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91254178
PAW double counting = 18968.11970845 -18823.66705496
entropy T*S EENTRO = 0.03988890
eigenvalues EBANDS = -2183.65815901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47579998 eV
energy without entropy = -383.51568887 energy(sigma->0) = -383.48909628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5904495E-02 (-0.2083546E-02)
number of electron 183.9999961 magnetization
augmentation part 6.1493189 magnetization
Broyden mixing:
rms(total) = 0.23614E-01 rms(broyden)= 0.23517E-01
rms(prec ) = 0.29674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2425
3.2941 2.5069 1.1545 1.1545 1.0115 1.0115 0.7463 0.6086 0.6086 0.3289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.15373291
-Hartree energ DENC = -20960.75660216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97968252
PAW double counting = 18954.51597530 -18810.05479041
entropy T*S EENTRO = 0.03975619
eigenvalues EBANDS = -2177.60116443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48170447 eV
energy without entropy = -383.52146066 energy(sigma->0) = -383.49495654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.7620395E-02 (-0.5857655E-03)
number of electron 183.9999961 magnetization
augmentation part 6.1485971 magnetization
Broyden mixing:
rms(total) = 0.10811E-01 rms(broyden)= 0.10727E-01
rms(prec ) = 0.15855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3361
3.9455 2.4732 1.8864 1.1014 1.1014 0.9635 0.9635 0.7497 0.5919 0.5919
0.3287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.15373291
-Hartree energ DENC = -20968.41613338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05922932
PAW double counting = 18939.70796135 -18795.23725719
entropy T*S EENTRO = 0.03812153
eigenvalues EBANDS = -2170.03668501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48932487 eV
energy without entropy = -383.52744639 energy(sigma->0) = -383.50203204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1379111E-01 (-0.3661244E-03)
number of electron 183.9999961 magnetization
augmentation part 6.1485879 magnetization
Broyden mixing:
rms(total) = 0.83700E-02 rms(broyden)= 0.83668E-02
rms(prec ) = 0.11050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4648
5.0914 2.5826 2.3953 1.1515 1.0897 1.0897 0.9480 0.8627 0.8627 0.5875
0.5875 0.3284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.15373291
-Hartree energ DENC = -20976.54831932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11712110
PAW double counting = 18927.13277425 -18782.65875674
entropy T*S EENTRO = 0.03839401
eigenvalues EBANDS = -2161.97976778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50311597 eV
energy without entropy = -383.54150998 energy(sigma->0) = -383.51591398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1173553E-01 (-0.3041527E-03)
number of electron 183.9999961 magnetization
augmentation part 6.1484648 magnetization
Broyden mixing:
rms(total) = 0.78098E-02 rms(broyden)= 0.77848E-02
rms(prec ) = 0.92885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4947
5.7276 2.6703 2.4644 1.3374 1.1399 1.1399 0.9473 0.9473 0.7739 0.7739
0.5903 0.5903 0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.15373291
-Hartree energ DENC = -20981.59549736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13639334
PAW double counting = 18923.62581104 -18779.15108507
entropy T*S EENTRO = 0.03811108
eigenvalues EBANDS = -2156.96402304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51485150 eV
energy without entropy = -383.55296258 energy(sigma->0) = -383.52755519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7128679E-02 (-0.6350878E-04)
number of electron 183.9999961 magnetization
augmentation part 6.1484434 magnetization
Broyden mixing:
rms(total) = 0.48044E-02 rms(broyden)= 0.47599E-02
rms(prec ) = 0.57768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5087
5.9408 2.8642 2.4782 1.2570 1.2570 1.2696 0.9799 0.9799 0.9116 0.9116
0.7721 0.5856 0.5856 0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.15373291
-Hartree energ DENC = -20983.04244392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13389840
PAW double counting = 18927.02881028 -18782.55381940
entropy T*S EENTRO = 0.03874064
eigenvalues EBANDS = -2155.52260468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52198018 eV
energy without entropy = -383.56072082 energy(sigma->0) = -383.53489372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6040248E-02 (-0.3375741E-04)
number of electron 183.9999961 magnetization
augmentation part 6.1482877 magnetization
Broyden mixing:
rms(total) = 0.26962E-02 rms(broyden)= 0.26949E-02
rms(prec ) = 0.33830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5923
6.6751 3.3151 2.4082 2.0436 1.2482 1.2482 0.9590 0.9590 0.8862 0.8862
0.8775 0.8775 0.5863 0.5863 0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.15373291
-Hartree energ DENC = -20983.71113090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12565819
PAW double counting = 18933.01567433 -18788.54064027
entropy T*S EENTRO = 0.03856294
eigenvalues EBANDS = -2154.85158323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52802043 eV
energy without entropy = -383.56658336 energy(sigma->0) = -383.54087474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4917949E-02 (-0.3150075E-04)
number of electron 183.9999961 magnetization
augmentation part 6.1483111 magnetization
Broyden mixing:
rms(total) = 0.23962E-02 rms(broyden)= 0.23946E-02
rms(prec ) = 0.27750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6480
7.3514 3.7124 2.4342 2.4342 1.0123 1.0123 1.1538 1.1538 1.0070 1.0070
0.8834 0.8834 0.8202 0.5868 0.5868 0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.15373291
-Hartree energ DENC = -20984.28055056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11653873
PAW double counting = 18936.44359914 -18791.96736613
entropy T*S EENTRO = 0.03857956
eigenvalues EBANDS = -2154.27917762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53293838 eV
energy without entropy = -383.57151793 energy(sigma->0) = -383.54579823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1943698E-02 (-0.8832708E-05)
number of electron 183.9999961 magnetization
augmentation part 6.1482000 magnetization
Broyden mixing:
rms(total) = 0.10214E-02 rms(broyden)= 0.10137E-02
rms(prec ) = 0.12524E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6965
7.6537 4.0170 2.4858 2.4858 1.5043 1.5043 1.0491 1.0491 1.0356 1.0356
0.9115 0.9115 0.8475 0.8475 0.5867 0.5867 0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.15373291
-Hartree energ DENC = -20984.50434754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11363662
PAW double counting = 18936.40805966 -18791.93133591
entropy T*S EENTRO = 0.03848700
eigenvalues EBANDS = -2154.05482042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53488207 eV
energy without entropy = -383.57336907 energy(sigma->0) = -383.54771107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1385007E-02 (-0.7883235E-05)
number of electron 183.9999961 magnetization
augmentation part 6.1481297 magnetization
Broyden mixing:
rms(total) = 0.91331E-03 rms(broyden)= 0.91276E-03
rms(prec ) = 0.10348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7050
7.9747 4.4767 2.5265 2.5265 1.5830 1.0765 1.0765 1.2524 1.2524 1.0363
1.0363 0.8486 0.8486 0.8368 0.8368 0.5867 0.5867 0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.15373291
-Hartree energ DENC = -20984.57758166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11199168
PAW double counting = 18934.62478639 -18790.14823034
entropy T*S EENTRO = 0.03851412
eigenvalues EBANDS = -2153.98118578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53626708 eV
energy without entropy = -383.57478120 energy(sigma->0) = -383.54910512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3803834E-03 (-0.1372972E-05)
number of electron 183.9999961 magnetization
augmentation part 6.1481159 magnetization
Broyden mixing:
rms(total) = 0.58309E-03 rms(broyden)= 0.58121E-03
rms(prec ) = 0.67636E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7578
8.3519 4.7404 2.6170 2.6170 1.6957 1.6957 1.2564 1.2564 1.0367 1.0367
1.0151 1.0151 0.8917 0.8917 0.9614 0.8169 0.5867 0.5867 0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.15373291
-Hartree energ DENC = -20984.61224319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11164554
PAW double counting = 18935.17204703 -18790.69560343
entropy T*S EENTRO = 0.03847888
eigenvalues EBANDS = -2153.94641079
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53664746 eV
energy without entropy = -383.57512634 energy(sigma->0) = -383.54947376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3723603E-03 (-0.2840990E-05)
number of electron 183.9999961 magnetization
augmentation part 6.1482120 magnetization
Broyden mixing:
rms(total) = 0.70272E-03 rms(broyden)= 0.70186E-03
rms(prec ) = 0.76850E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7540
8.5534 5.0700 2.9158 2.5024 2.0798 1.5041 1.2022 1.2022 1.0172 1.0172
1.1226 0.9979 0.9979 0.8873 0.8873 0.5867 0.5867 0.8106 0.8106 0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.15373291
-Hartree energ DENC = -20984.62894284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11117148
PAW double counting = 18934.84632189 -18790.36974845
entropy T*S EENTRO = 0.03845236
eigenvalues EBANDS = -2153.92971278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53701982 eV
energy without entropy = -383.57547219 energy(sigma->0) = -383.54983728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1079324E-03 (-0.4075417E-06)
number of electron 183.9999961 magnetization
augmentation part 6.1481851 magnetization
Broyden mixing:
rms(total) = 0.34536E-03 rms(broyden)= 0.34482E-03
rms(prec ) = 0.38752E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7658
8.6772 5.3048 3.0896 2.4941 2.1849 1.2326 1.2326 1.2927 1.2927 1.3134
1.0360 1.0360 0.9783 0.9783 0.5867 0.5867 0.8692 0.8692 0.8838 0.8137
0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.15373291
-Hartree energ DENC = -20984.63542524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11150557
PAW double counting = 18934.54359166 -18790.06713388
entropy T*S EENTRO = 0.03847257
eigenvalues EBANDS = -2153.92357693
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53712776 eV
energy without entropy = -383.57560032 energy(sigma->0) = -383.54995195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.7675258E-04 (-0.4175087E-06)
number of electron 183.9999961 magnetization
augmentation part 6.1481440 magnetization
Broyden mixing:
rms(total) = 0.18678E-03 rms(broyden)= 0.18614E-03
rms(prec ) = 0.22560E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7570
8.6988 5.5796 3.1805 2.3563 2.3563 1.7879 1.1957 1.1957 0.3286 1.1965
1.1965 0.5867 0.5867 1.0004 1.0004 1.0151 1.0151 0.8723 0.8723 0.9648
0.8342 0.8342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.15373291
-Hartree energ DENC = -20984.63443480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11140352
PAW double counting = 18934.44663436 -18789.97020150
entropy T*S EENTRO = 0.03847576
eigenvalues EBANDS = -2153.92452035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53720451 eV
energy without entropy = -383.57568027 energy(sigma->0) = -383.55002976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5173563E-04 (-0.1248355E-06)
number of electron 183.9999961 magnetization
augmentation part 6.1481467 magnetization
Broyden mixing:
rms(total) = 0.15789E-03 rms(broyden)= 0.15696E-03
rms(prec ) = 0.18260E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7869
8.7921 5.8329 3.5803 2.4904 2.4904 1.1831 1.1831 1.6030 1.6030 0.3286
1.1524 1.1524 0.5867 0.5867 1.0487 1.0487 1.0446 1.0446 0.8783 0.8783
0.9439 0.8235 0.8235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.15373291
-Hartree energ DENC = -20984.63381098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11133373
PAW double counting = 18934.53144369 -18790.05502272
entropy T*S EENTRO = 0.03849004
eigenvalues EBANDS = -2153.92512852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53725624 eV
energy without entropy = -383.57574629 energy(sigma->0) = -383.55008626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3667906E-04 (-0.1146561E-06)
number of electron 183.9999961 magnetization
augmentation part 6.1481478 magnetization
Broyden mixing:
rms(total) = 0.10825E-03 rms(broyden)= 0.10819E-03
rms(prec ) = 0.12290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8195
8.8131 6.2196 3.9783 2.6085 2.6085 2.0290 1.2025 1.2025 1.5888 0.3286
1.0502 1.0502 1.1433 1.1433 1.0480 1.0480 0.5867 0.5867 1.0032 1.0032
0.8830 0.8830 0.8298 0.8298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.15373291
-Hartree energ DENC = -20984.63494658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11132071
PAW double counting = 18934.48725656 -18790.01083811
entropy T*S EENTRO = 0.03848460
eigenvalues EBANDS = -2153.92400860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53729292 eV
energy without entropy = -383.57577752 energy(sigma->0) = -383.55012112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1814976E-04 (-0.9120271E-07)
number of electron 183.9999961 magnetization
augmentation part 6.1481562 magnetization
Broyden mixing:
rms(total) = 0.83593E-04 rms(broyden)= 0.83291E-04
rms(prec ) = 0.90235E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8036
8.8563 6.2845 4.0636 2.6524 2.6524 2.1335 1.1673 1.1673 1.2653 1.2653
0.3286 1.2286 1.2286 0.5867 0.5867 1.0691 1.0691 1.1782 1.0104 1.0104
0.8725 0.8725 0.9207 0.8099 0.8099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.15373291
-Hartree energ DENC = -20984.63341066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11123162
PAW double counting = 18934.58462349 -18790.10818693
entropy T*S EENTRO = 0.03848009
eigenvalues EBANDS = -2153.92548718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53731107 eV
energy without entropy = -383.57579116 energy(sigma->0) = -383.55013777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4878453E-05 (-0.2066295E-07)
number of electron 183.9999961 magnetization
augmentation part 6.1481562 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.15373291
-Hartree energ DENC = -20984.63270198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11123379
PAW double counting = 18934.59238630 -18790.11594381
entropy T*S EENTRO = 0.03848216
eigenvalues EBANDS = -2153.92621091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53731595 eV
energy without entropy = -383.57579811 energy(sigma->0) = -383.55014334
--------------------------------------------------------------------------------------------------------
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 -57.6028 2 -57.5232 3 -57.9222 4 -57.7140 5 -57.6337
6 -58.0424 7 -93.1681 8 -93.4754 9 -93.2688 10 -92.9818
11 -92.9359 12 -93.2550 13 -93.6102 14 -93.3030 15 -93.0324
16 -93.1918 17 -79.4750 18 -79.9015 19 -80.4084 20 -80.1631
21 -79.5693 22 -79.9402 23 -80.5245 24 -80.3004 25 -72.1417
26 -72.3259 27 -72.4683 28 -72.1660 29 -72.6982 30 -72.3639
31 -41.7072 32 -41.6249 33 -43.5308 34 -41.3348 35 -41.2813
36 -41.3667 37 -41.7172 38 -41.7509 39 -41.6895 40 -44.7581
41 -44.5897 42 -40.0279 43 -39.9281 44 -39.9898 45 -39.9817
46 -39.8941 47 -39.9703 48 -43.0396 49 -43.0547 50 -43.1663
51 -43.1828 52 -41.8414 53 -41.7435 54 -43.6435 55 -41.4643
56 -41.4096 57 -41.4772 58 -41.8258 59 -41.8765 60 -41.8091
61 -44.8346 62 -44.7349 63 -40.0642 64 -40.0334 65 -40.1016
66 -40.0783 67 -40.1384 68 -40.1670 69 -43.3953 70 -43.3715
71 -43.0839 72 -43.0983
E-fermi : -5.3169 XC(G=0): -1.0410 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0840 2.00000
2 -24.9201 2.00000
3 -24.5188 2.00000
4 -24.4156 2.00000
5 -24.2739 2.00000
6 -24.1994 2.00000
7 -23.7455 2.00000
8 -23.6767 2.00000
9 -20.8820 2.00000
10 -20.6546 2.00000
11 -20.5232 2.00000
12 -20.4697 2.00000
13 -19.8069 2.00000
14 -19.7026 2.00000
15 -17.3378 2.00000
16 -17.2242 2.00000
17 -16.8452 2.00000
18 -16.7373 2.00000
19 -16.4447 2.00000
20 -16.3463 2.00000
21 -13.7588 2.00000
22 -13.7250 2.00000
23 -13.4753 2.00000
24 -13.3295 2.00000
25 -13.0316 2.00000
26 -12.9463 2.00000
27 -12.5528 2.00000
28 -12.4189 2.00000
29 -12.4155 2.00000
30 -12.3182 2.00000
31 -11.8390 2.00000
32 -11.7762 2.00000
33 -11.7436 2.00000
34 -11.5840 2.00000
35 -11.5001 2.00000
36 -11.4483 2.00000
37 -10.7353 2.00000
38 -10.6176 2.00000
39 -10.3305 2.00000
40 -10.2295 2.00000
41 -10.0507 2.00000
42 -9.9880 2.00000
43 -9.8941 2.00000
44 -9.8116 2.00000
45 -9.8028 2.00000
46 -9.7730 2.00000
47 -9.7132 2.00000
48 -9.6377 2.00000
49 -9.5666 2.00000
50 -9.5085 2.00000
51 -9.3719 2.00000
52 -9.3352 2.00000
53 -9.2826 2.00000
54 -9.1807 2.00000
55 -9.1647 2.00000
56 -9.1026 2.00000
57 -8.8529 2.00000
58 -8.7971 2.00000
59 -8.7628 2.00000
60 -8.7096 2.00000
61 -8.6450 2.00000
62 -8.4738 2.00000
63 -8.3291 2.00000
64 -8.2428 2.00000
65 -8.2326 2.00000
66 -8.1381 2.00000
67 -8.0361 2.00000
68 -8.0224 2.00000
69 -7.8679 2.00000
70 -7.7939 2.00000
71 -7.7491 2.00000
72 -7.5452 2.00000
73 -7.4948 2.00000
74 -7.4094 2.00000
75 -7.3290 2.00000
76 -7.2341 2.00000
77 -7.2054 2.00000
78 -7.1362 2.00000
79 -7.0819 2.00000
80 -7.0045 2.00000
81 -6.8847 2.00000
82 -6.8522 2.00000
83 -6.7219 2.00000
84 -6.6753 2.00000
85 -6.2810 2.00000
86 -6.2343 2.00000
87 -6.0561 2.00000
88 -6.0256 2.00001
89 -5.8694 2.00066
90 -5.5442 2.06822
91 -5.5002 2.02825
92 -5.4523 1.90286
93 -0.9466 -0.00000
94 -0.7366 -0.00000
95 -0.5583 -0.00000
96 -0.4555 -0.00000
97 -0.2879 -0.00000
98 -0.2754 -0.00000
99 -0.1211 -0.00000
100 -0.0505 -0.00000
101 0.0283 0.00000
102 0.1870 0.00000
103 0.2125 0.00000
104 0.2396 0.00000
105 0.2909 0.00000
106 0.3452 0.00000
107 0.4038 0.00000
108 0.4312 0.00000
109 0.4675 0.00000
110 0.4770 0.00000
111 0.5296 0.00000
112 0.5801 0.00000
113 0.6086 0.00000
114 0.6564 0.00000
115 0.7105 0.00000
116 0.7140 0.00000
117 0.7423 0.00000
118 0.7710 0.00000
119 0.8139 0.00000
120 0.8339 0.00000
121 0.8470 0.00000
122 0.8795 0.00000
123 0.9149 0.00000
124 0.9244 0.00000
125 0.9939 0.00000
126 1.0091 0.00000
127 1.0600 0.00000
128 1.0702 0.00000
129 1.0932 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
10.181 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.005 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.266 -3.080 0.017 -0.192 -0.115 0.002 -0.030 -0.018
-3.080 1.332 -0.012 0.154 0.084 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.005 0.003 0.136 0.005 -0.006
-0.192 0.154 -0.005 1.600 -0.007 0.005 0.128 0.002
-0.115 0.084 0.003 -0.007 1.592 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 3041.67769 5492.02533 6114.43828 997.48297 1052.05039 -877.51081
Hartree 5123.98031 7515.25850 8345.38887 768.29439 888.80200 -835.53494
E(xc) -724.02049 -723.55814 -724.05560 0.71160 0.39874 0.01273
Local -10146.60062-14969.42090-16464.42174 -1723.25906 -1927.90707 1725.55122
n-local -63.61293 -63.57690 -66.30516 0.24709 0.58265 1.03653
augment 10.08067 9.30475 11.92224 -2.13366 -0.59478 -0.49603
Kinetic 2734.20392 2716.13826 2758.84838 -41.31707 -13.06254 -13.03401
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5287064 -11.0663486 -11.4219653 0.0262567 0.2693912 0.0246859
in kB -2.0523369 -1.9700281 -2.0333349 0.0046742 0.0479569 0.0043946
external PRESSURE = -2.0185666 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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0.163E+02 0.298E+02 0.111E+03 -.195E+02 -.306E+02 -.118E+03 0.318E+01 0.810E+00 0.763E+01 -.140E-04 0.749E-05 0.744E-05
-.562E+02 0.216E+02 -.397E+02 0.575E+02 -.229E+02 0.422E+02 -.136E+01 0.126E+01 -.248E+01 -.840E-05 -.411E-04 -.376E-05
-.688E+02 0.219E+01 0.334E+02 0.708E+02 -.221E+01 -.357E+02 -.197E+01 0.240E-01 0.236E+01 -.220E-06 -.656E-05 -.866E-05
0.114E+02 -.509E+02 -.263E+02 -.131E+02 0.535E+02 0.266E+02 0.167E+01 -.256E+01 -.277E+00 -.814E-04 0.160E-04 -.170E-04
0.183E+01 0.145E+02 -.518E+02 -.286E+01 -.167E+02 0.538E+02 0.101E+01 0.219E+01 -.196E+01 -.768E-04 -.462E-04 0.763E-05
0.254E+02 -.326E+02 0.113E+01 -.284E+02 0.326E+02 -.892E+00 0.299E+01 0.225E-01 -.263E+00 -.325E-04 0.131E-05 -.604E-05
-.228E+02 -.640E+02 0.507E+00 0.238E+02 0.668E+02 0.302E-01 -.102E+01 -.285E+01 -.571E+00 -.265E-04 -.148E-06 -.141E-04
0.196E+02 0.340E+02 0.653E+02 -.232E+02 -.394E+02 -.685E+02 0.351E+01 0.542E+01 0.319E+01 -.315E-04 -.585E-05 -.175E-04
-.891E+02 -.241E+02 0.529E+02 0.958E+02 0.247E+02 -.555E+02 -.670E+01 -.555E+00 0.258E+01 -.139E-04 -.464E-05 -.584E-05
-.779E+02 0.418E+02 -.380E+02 0.824E+02 -.470E+02 0.401E+02 -.449E+01 0.521E+01 -.202E+01 0.103E-03 -.146E-03 0.189E-04
-.669E+02 -.726E+02 0.136E+02 0.705E+02 0.782E+02 -.164E+02 -.356E+01 -.557E+01 0.276E+01 0.758E-04 0.121E-03 -.967E-04
-----------------------------------------------------------------------------------------------
-.433E+02 0.223E+02 0.918E+02 0.284E-13 -.227E-12 0.316E-12 0.433E+02 -.223E+02 -.918E+02 -.148E-02 -.111E-02 0.623E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.58842 11.00537 6.33236 0.011111 0.003664 -0.005952
10.96634 8.82601 8.52911 0.006923 -0.001457 0.004665
13.71780 10.69570 6.17545 -0.004217 0.013711 0.005213
17.67042 6.64780 4.64562 0.004681 0.007513 0.005389
15.74945 7.49318 6.94984 0.006709 -0.007959 -0.009195
15.36483 4.65399 4.02239 0.004394 0.004076 0.001586
10.01733 10.34531 7.99820 -0.034334 -0.016011 0.007219
12.24567 11.84770 6.26958 -0.013597 0.016966 0.003418
6.85982 10.01783 8.33829 -0.014163 -0.019284 0.012986
5.18921 8.35630 10.18746 -0.001268 0.018466 -0.021731
6.73845 7.04317 7.85076 -0.012385 0.014331 -0.012381
17.52713 7.31919 6.40034 -0.015621 -0.039656 0.010536
17.19189 4.86607 4.37698 -0.000662 -0.007766 -0.015953
19.51844 9.71688 6.90548 0.017257 -0.028081 0.036218
19.24102 11.88942 8.96612 0.200002 0.072936 0.098425
18.33706 12.41158 6.11934 -0.049501 0.002266 0.257991
10.11450 11.55076 9.12719 0.007927 0.003637 0.000509
8.42969 9.90554 7.87917 0.031409 0.014761 -0.005774
12.29360 12.73614 7.69602 0.010263 -0.008932 -0.003371
12.25529 12.86547 4.95278 -0.000476 0.012483 -0.000600
18.38592 6.33773 7.42073 0.007884 0.002521 -0.001130
18.20657 8.81991 6.47572 0.007744 0.029476 -0.007926
17.65035 4.09345 5.79106 -0.015779 0.003015 -0.001273
18.08343 4.12615 3.17865 -0.011058 -0.000771 0.005309
6.27030 8.44341 8.80979 0.006147 -0.000725 0.000994
6.77500 7.29050 6.14651 0.001399 0.009259 0.001294
3.76402 9.32300 10.07973 -0.000905 0.008580 0.008587
19.05365 11.33850 7.31167 -0.063558 -0.004249 -0.167436
18.66673 12.03075 4.47572 0.045326 -0.045186 -0.062149
20.83178 12.28574 9.50852 -0.087014 -0.021680 0.002105
10.57497 10.19671 5.58186 0.000395 -0.001224 0.001153
9.84045 11.74882 6.00238 0.000778 -0.006609 0.001692
10.82812 12.19341 8.93134 -0.001391 0.001170 0.001193
10.86673 8.00605 7.80164 -0.001662 -0.001522 0.001313
10.58611 8.46487 9.49667 0.000568 -0.001301 0.000401
12.03771 9.04555 8.65352 0.000420 -0.002367 0.000235
14.67121 11.24868 6.16383 -0.001155 0.002161 0.003798
13.67502 10.08390 5.26087 -0.004200 0.002024 -0.000417
13.74673 10.01247 7.03691 -0.007018 0.010723 -0.003218
13.05133 13.32224 7.85033 -0.005172 0.001959 0.000497
13.10555 13.04167 4.52122 -0.000164 0.002219 -0.000956
6.68614 10.93071 9.50852 0.004278 0.002730 -0.002335
6.09405 10.54868 7.17285 0.003346 0.004619 -0.004870
4.80246 6.92239 10.30945 0.003013 -0.004230 0.003572
5.88028 8.84308 11.41597 0.002471 0.002795 0.003390
8.11622 6.60940 8.22440 0.000604 -0.002467 -0.003043
5.74442 5.97482 8.15487 0.000283 -0.001167 0.002225
7.56800 7.77053 5.72742 -0.001292 0.000002 0.000909
5.92075 7.50381 5.63641 0.000375 0.001806 0.003258
3.75808 10.27473 10.43646 0.003828 0.002391 -0.000650
3.08381 9.20431 9.33328 0.002402 -0.002628 0.000481
17.08796 7.28317 3.95648 -0.000970 -0.000284 -0.003320
18.73024 6.75072 4.35177 -0.000190 -0.001334 -0.000221
18.33938 5.39493 7.15848 0.000471 0.003053 -0.001669
15.17599 8.15270 6.28149 0.014500 -0.016721 0.005080
15.71302 7.92278 7.96260 -0.001553 -0.001623 -0.000545
15.24585 6.51500 6.98558 0.002626 -0.002767 -0.001901
15.08472 3.59193 3.95253 0.003842 -0.003682 0.002786
15.08792 5.13765 3.07174 -0.001984 -0.005312 0.004655
14.75215 5.11258 4.81329 0.002445 -0.006509 0.002390
17.73004 3.12652 5.75736 0.007708 0.000650 -0.001384
17.68716 4.04593 2.29785 0.000074 0.000391 -0.003833
20.17864 9.14058 8.11516 -0.001790 0.003878 -0.009664
20.47044 9.70830 5.75583 -0.006844 0.005844 -0.005972
18.42290 13.13464 9.06824 -0.021386 -0.004948 -0.014822
18.75726 10.83119 9.89665 -0.017238 -0.011527 -0.022356
16.84498 12.39329 6.24209 0.009822 0.006974 -0.020259
18.84492 13.78710 6.39995 0.004147 -0.002145 -0.033779
18.17911 11.25579 4.03297 -0.025615 -0.011566 -0.027907
19.61720 12.09691 4.11855 0.018519 0.002680 -0.019811
21.47274 11.54262 9.77936 -0.018350 0.021615 -0.014071
21.34010 13.06880 9.10256 -0.013579 -0.023653 0.010400
-----------------------------------------------------------------------------------
total drift: -0.001843 0.026829 0.002616
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5373159514 eV
energy without entropy= -383.5757981095 energy(sigma->0) = -383.55014334
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.505 0.017 2.193
4 0.672 1.491 0.013 2.176
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.192
7 0.667 0.959 0.334 1.959
8 0.672 0.959 0.317 1.948
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.238 1.896
17 1.245 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.964 2.236 0.014 3.214
30 0.963 2.235 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
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 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
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 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
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 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508470. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7992. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 302.385
User time (sec): 298.002
System time (sec): 4.383
Elapsed time (sec): 302.570
Maximum memory used (kb): 2888916.
Average memory used (kb): N/A
Minor page faults: 256335
Major page faults: 0
Voluntary context switches: 4384