iterations/neb0_image04_iter70_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 13:09:15
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 0.211 0.528 0.319- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.263 0.397 0.271- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.133 0.456 0.221- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.652 0.640 0.493- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.557 0.580 0.505- 57 1.10 55 1.10 56 1.10 12 1.86
6 0.599 0.775 0.492- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.265 0.490 0.277- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.164 0.536 0.238- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.354- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.443 0.474 0.348- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.422 0.478- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.612 0.575 0.449- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.648 0.726 0.447- 24 1.67 23 1.67 4 1.86 6 1.88
14 0.641 0.422 0.442- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.575 0.321 0.371- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.570 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.521 0.178- 33 0.98 7 1.65
18 0.304 0.512 0.348- 9 1.65 7 1.65
19 0.189 0.563 0.144- 40 0.97 8 1.68
20 0.129 0.597 0.267- 41 0.97 8 1.67
21 0.605 0.584 0.340- 54 0.98 12 1.66
22 0.632 0.500 0.470- 14 1.64 12 1.65
23 0.644 0.714 0.337- 61 0.97 13 1.67
24 0.695 0.769 0.463- 62 0.97 13 1.67
25 0.390 0.476 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.460 0.563- 49 1.02 48 1.02 11 1.72
27 0.461 0.556 0.347- 51 1.02 50 1.02 10 1.73
28 0.595 0.371 0.460- 14 1.74 15 1.76 16 1.76
29 0.605 0.385 0.653- 69 1.02 70 1.02 16 1.72
30 0.610 0.258 0.333- 72 1.02 71 1.02 15 1.73
31 0.200 0.499 0.378- 1 1.10
32 0.219 0.578 0.342- 1 1.11
33 0.252 0.543 0.148- 17 0.98
34 0.257 0.373 0.337- 2 1.10
35 0.294 0.377 0.245- 2 1.10
36 0.236 0.380 0.226- 2 1.10
37 0.106 0.463 0.171- 3 1.10
38 0.117 0.439 0.283- 3 1.10
39 0.155 0.416 0.197- 3 1.10
40 0.170 0.586 0.101- 19 0.97
41 0.101 0.583 0.292- 20 0.97
42 0.372 0.561 0.264- 9 1.49
43 0.355 0.599 0.416- 9 1.49
44 0.470 0.426 0.404- 10 1.50
45 0.445 0.451 0.254- 10 1.49
46 0.339 0.373 0.439- 11 1.49
47 0.410 0.389 0.517- 11 1.49
48 0.310 0.476 0.552- 26 1.02
49 0.357 0.491 0.607- 26 1.02
50 0.489 0.567 0.311- 27 1.02
51 0.462 0.580 0.407- 27 1.02
52 0.647 0.641 0.566- 4 1.10
53 0.687 0.623 0.481- 4 1.10
54 0.618 0.624 0.315- 21 0.98
55 0.558 0.575 0.578- 5 1.10
56 0.537 0.539 0.477- 5 1.10
57 0.540 0.627 0.489- 5 1.10
58 0.599 0.826 0.463- 6 1.10
59 0.602 0.781 0.565- 6 1.10
60 0.567 0.752 0.477- 6 1.10
61 0.651 0.751 0.299- 23 0.97
62 0.695 0.803 0.509- 24 0.97
63 0.652 0.417 0.346- 14 1.49
64 0.680 0.401 0.497- 14 1.49
65 0.533 0.289 0.404- 15 1.49
66 0.567 0.364 0.292- 15 1.49
67 0.532 0.414 0.574- 16 1.49
68 0.554 0.296 0.578- 16 1.49
69 0.612 0.434 0.668- 29 1.02
70 0.632 0.356 0.667- 29 1.02
71 0.634 0.269 0.288- 30 1.02
72 0.619 0.219 0.373- 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)
0.211214110 0.527577880 0.318702830
0.262859720 0.396669640 0.271452870
0.132759180 0.456416610 0.220779460
0.652110000 0.639694540 0.493343780
0.556911770 0.580482000 0.504747910
0.599402890 0.775497020 0.492068770
0.264724850 0.489840360 0.277069840
0.164406380 0.536045250 0.238363940
0.355771370 0.540299150 0.353528430
0.443146990 0.474099280 0.348423440
0.370423940 0.422235340 0.478216860
0.612246070 0.575296790 0.449194580
0.647630230 0.725968960 0.447497080
0.640691250 0.421743110 0.442409140
0.575029750 0.321248330 0.371126710
0.570208360 0.365889320 0.566518970
0.276981180 0.520589880 0.177736940
0.304204530 0.511947410 0.348011470
0.188503890 0.562552920 0.143989930
0.128938680 0.596551190 0.267173530
0.604739500 0.583825730 0.340446950
0.632196320 0.500147310 0.470485190
0.643913080 0.713924250 0.337373510
0.694526740 0.768997940 0.462808140
0.389893520 0.476252360 0.394231660
0.341362390 0.460171940 0.563446330
0.461078000 0.556223280 0.347043870
0.594729700 0.370547470 0.459933240
0.605242290 0.385090640 0.653411530
0.609740950 0.258194890 0.333397430
0.199597840 0.499396860 0.377580810
0.219374360 0.578456870 0.342411880
0.252008160 0.543134520 0.148345360
0.257411780 0.373465220 0.336996770
0.294483990 0.377423820 0.244669330
0.236119630 0.380110930 0.226325710
0.106290860 0.462999800 0.170725200
0.117090100 0.439252220 0.283161390
0.154828540 0.416101000 0.197449570
0.169852110 0.585608770 0.101204520
0.100644090 0.583257280 0.292466350
0.372299560 0.560556690 0.263986430
0.355104070 0.598599430 0.415664500
0.469810350 0.425947970 0.403668650
0.445136150 0.451331740 0.253639690
0.339145300 0.372718360 0.438511590
0.410189920 0.388632070 0.516859990
0.309679440 0.476327170 0.552210610
0.357024940 0.490977130 0.607288980
0.488830890 0.567459900 0.310606550
0.462286820 0.580445110 0.406610600
0.647341280 0.641006720 0.566225360
0.686611510 0.622761250 0.481490250
0.618389180 0.624011480 0.315001430
0.558135330 0.574896770 0.577766890
0.537177050 0.538789920 0.477444070
0.539879000 0.627477490 0.488593970
0.598552020 0.826046000 0.462866610
0.601598020 0.781251690 0.564979840
0.567172150 0.751670410 0.477427030
0.650765020 0.751498130 0.298765360
0.694794760 0.802734370 0.509446860
0.651819120 0.416788190 0.345603900
0.679573960 0.400506120 0.497350430
0.533322060 0.289191500 0.404036550
0.566878990 0.363909750 0.291532950
0.532439440 0.414328730 0.573820920
0.553511790 0.295996210 0.577823500
0.611624270 0.433773020 0.667780510
0.632393790 0.356350460 0.666865290
0.634174330 0.268701390 0.288363980
0.618728200 0.219389630 0.373303640
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)
0.21121411 0.52757788 0.31870283
0.26285972 0.39666964 0.27145287
0.13275918 0.45641661 0.22077946
0.65211000 0.63969454 0.49334378
0.55691177 0.58048200 0.50474791
0.59940289 0.77549702 0.49206877
0.26472485 0.48984036 0.27706984
0.16440638 0.53604525 0.23836394
0.35577137 0.54029915 0.35352843
0.44314699 0.47409928 0.34842344
0.37042394 0.42223534 0.47821686
0.61224607 0.57529679 0.44919458
0.64763023 0.72596896 0.44749708
0.64069125 0.42174311 0.44240914
0.57502975 0.32124833 0.37112671
0.57020836 0.36588932 0.56651897
0.27698118 0.52058988 0.17773694
0.30420453 0.51194741 0.34801147
0.18850389 0.56255292 0.14398993
0.12893868 0.59655119 0.26717353
0.60473950 0.58382573 0.34044695
0.63219632 0.50014731 0.47048519
0.64391308 0.71392425 0.33737351
0.69452674 0.76899794 0.46280814
0.38989352 0.47625236 0.39423166
0.34136239 0.46017194 0.56344633
0.46107800 0.55622328 0.34704387
0.59472970 0.37054747 0.45993324
0.60524229 0.38509064 0.65341153
0.60974095 0.25819489 0.33339743
0.19959784 0.49939686 0.37758081
0.21937436 0.57845687 0.34241188
0.25200816 0.54313452 0.14834536
0.25741178 0.37346522 0.33699677
0.29448399 0.37742382 0.24466933
0.23611963 0.38011093 0.22632571
0.10629086 0.46299980 0.17072520
0.11709010 0.43925222 0.28316139
0.15482854 0.41610100 0.19744957
0.16985211 0.58560877 0.10120452
0.10064409 0.58325728 0.29246635
0.37229956 0.56055669 0.26398643
0.35510407 0.59859943 0.41566450
0.46981035 0.42594797 0.40366865
0.44513615 0.45133174 0.25363969
0.33914530 0.37271836 0.43851159
0.41018992 0.38863207 0.51685999
0.30967944 0.47632717 0.55221061
0.35702494 0.49097713 0.60728898
0.48883089 0.56745990 0.31060655
0.46228682 0.58044511 0.40661060
0.64734128 0.64100672 0.56622536
0.68661151 0.62276125 0.48149025
0.61838918 0.62401148 0.31500143
0.55813533 0.57489677 0.57776689
0.53717705 0.53878992 0.47744407
0.53987900 0.62747749 0.48859397
0.59855202 0.82604600 0.46286661
0.60159802 0.78125169 0.56497984
0.56717215 0.75167041 0.47742703
0.65076502 0.75149813 0.29876536
0.69479476 0.80273437 0.50944686
0.65181912 0.41678819 0.34560390
0.67957396 0.40050612 0.49735043
0.53332206 0.28919150 0.40403655
0.56687899 0.36390975 0.29153295
0.53243944 0.41432873 0.57382092
0.55351179 0.29599621 0.57782350
0.61162427 0.43377302 0.66778051
0.63239379 0.35635046 0.66686529
0.63417433 0.26870139 0.28836398
0.61872820 0.21938963 0.37330364
position of ions in cartesian coordinates (Angst):
6.33642330 10.55155760 4.78054245
7.88579160 7.93339280 4.07179305
3.98277540 9.12833220 3.31169190
19.56330000 12.79389080 7.40015670
16.70735310 11.60964000 7.57121865
17.98208670 15.50994040 7.38103155
7.94174550 9.79680720 4.15604760
4.93219140 10.72090500 3.57545910
10.67314110 10.80598300 5.30292645
13.29440970 9.48198560 5.22635160
11.11271820 8.44470680 7.17325290
18.36738210 11.50593580 6.73791870
19.42890690 14.51937920 6.71245620
19.22073750 8.43486220 6.63613710
17.25089250 6.42496660 5.56690065
17.10625080 7.31778640 8.49778455
8.30943540 10.41179760 2.66605410
9.12613590 10.23894820 5.22017205
5.65511670 11.25105840 2.15984895
3.86816040 11.93102380 4.00760295
18.14218500 11.67651460 5.10670425
18.96588960 10.00294620 7.05727785
19.31739240 14.27848500 5.06060265
20.83580220 15.37995880 6.94212210
11.69680560 9.52504720 5.91347490
10.24087170 9.20343880 8.45169495
13.83234000 11.12446560 5.20565805
17.84189100 7.41094940 6.89899860
18.15726870 7.70181280 9.80117295
18.29222850 5.16389780 5.00096145
5.98793520 9.98793720 5.66371215
6.58123080 11.56913740 5.13617820
7.56024480 10.86269040 2.22518040
7.72235340 7.46930440 5.05495155
8.83451970 7.54847640 3.67003995
7.08358890 7.60221860 3.39488565
3.18872580 9.25999600 2.56087800
3.51270300 8.78504440 4.24742085
4.64485620 8.32202000 2.96174355
5.09556330 11.71217540 1.51806780
3.01932270 11.66514560 4.38699525
11.16898680 11.21113380 3.95979645
10.65312210 11.97198860 6.23496750
14.09431050 8.51895940 6.05502975
13.35408450 9.02663480 3.80459535
10.17435900 7.45436720 6.57767385
12.30569760 7.77264140 7.75289985
9.29038320 9.52654340 8.28315915
10.71074820 9.81954260 9.10933470
14.66492670 11.34919800 4.65909825
13.86860460 11.60890220 6.09915900
19.42023840 12.82013440 8.49338040
20.59834530 12.45522500 7.22235375
18.55167540 12.48022960 4.72502145
16.74405990 11.49793540 8.66650335
16.11531150 10.77579840 7.16166105
16.19637000 12.54954980 7.32890955
17.95656060 16.52092000 6.94299915
18.04794060 15.62503380 8.47469760
17.01516450 15.03340820 7.16140545
19.52295060 15.02996260 4.48148040
20.84384280 16.05468740 7.64170290
19.55457360 8.33576380 5.18405850
20.38721880 8.01012240 7.46025645
15.99966180 5.78383000 6.06054825
17.00636970 7.27819500 4.37299425
15.97318320 8.28657460 8.60731380
16.60535370 5.91992420 8.66735250
18.34872810 8.67546040 10.01670765
18.97181370 7.12700920 10.00297935
19.02522990 5.37402780 4.32545970
18.56184600 4.38779260 5.59955460
--------------------------------------------------------------------------------------------------------
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 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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 2379
Maximum index for augmentation-charges 1421 (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) : 0.1448437E+04 (-0.4420857E+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 = 14376.88927135
-Hartree energ DENC = -19894.35024968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88175922
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01480011
eigenvalues EBANDS = -1103.84861815
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.43691503 eV
energy without entropy = 1448.42211492 energy(sigma->0) = 1448.43198166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217583E+04 (-0.1140530E+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 = 14376.88927135
-Hartree energ DENC = -19894.35024968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88175922
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04736281
eigenvalues EBANDS = -2321.46400005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.85409583 eV
energy without entropy = 230.80673302 energy(sigma->0) = 230.83830823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5953384E+03 (-0.5920414E+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 = 14376.88927135
-Hartree energ DENC = -19894.35024968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88175922
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03241895
eigenvalues EBANDS = -2916.78741238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.48426036 eV
energy without entropy = -364.51667931 energy(sigma->0) = -364.49506667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6897461E+02 (-0.6872319E+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 = 14376.88927135
-Hartree energ DENC = -19894.35024968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88175922
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03746078
eigenvalues EBANDS = -2985.76706026
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.45886640 eV
energy without entropy = -433.49632718 energy(sigma->0) = -433.47135333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1542628E+01 (-0.1540209E+01)
number of electron 184.0000019 magnetization
augmentation part 8.2872693 magnetization
Broyden mixing:
rms(total) = 0.42653E+01 rms(broyden)= 0.42629E+01
rms(prec ) = 0.44254E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -19894.35024968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.88175922
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03805096
eigenvalues EBANDS = -2987.31027834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.00149430 eV
energy without entropy = -435.03954527 energy(sigma->0) = -435.01417796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596337E+02 (-0.1488760E+02)
number of electron 184.0000014 magnetization
augmentation part 6.3874621 magnetization
Broyden mixing:
rms(total) = 0.20803E+01 rms(broyden)= 0.20795E+01
rms(prec ) = 0.21185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20323.18064449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.19918208
PAW double counting = 10132.23168455 -9986.74573555
entropy T*S EENTRO = 0.03507968
eigenvalues EBANDS = -2532.70866451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.03812130 eV
energy without entropy = -389.07320098 energy(sigma->0) = -389.04981453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3476646E+01 (-0.1305628E+01)
number of electron 184.0000015 magnetization
augmentation part 6.0981527 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
1.2900 1.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20465.71116566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.39706921
PAW double counting = 15031.80869558 -14887.04056398
entropy T*S EENTRO = 0.02248019
eigenvalues EBANDS = -2394.16896781
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56147552 eV
energy without entropy = -385.58395571 energy(sigma->0) = -385.56896891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1474548E+01 (-0.1912700E+00)
number of electron 184.0000013 magnetization
augmentation part 6.1910550 magnetization
Broyden mixing:
rms(total) = 0.43064E+00 rms(broyden)= 0.43057E+00
rms(prec ) = 0.45060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4650
2.2554 1.0699 1.0699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20539.48639626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.40828752
PAW double counting = 17263.52103164 -17118.96573100
entropy T*S EENTRO = 0.04486704
eigenvalues EBANDS = -2322.73996381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.08692793 eV
energy without entropy = -384.13179496 energy(sigma->0) = -384.10188361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5360989E+00 (-0.1627594E+00)
number of electron 184.0000015 magnetization
augmentation part 6.1690231 magnetization
Broyden mixing:
rms(total) = 0.11091E+00 rms(broyden)= 0.11076E+00
rms(prec ) = 0.13044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3177
2.3238 1.0623 1.0623 0.8224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20621.77216183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48113106
PAW double counting = 18911.07183475 -18766.81072373
entropy T*S EENTRO = 0.02607330
eigenvalues EBANDS = -2243.67795954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55082905 eV
energy without entropy = -383.57690235 energy(sigma->0) = -383.55952015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6978045E-01 (-0.1172613E-01)
number of electron 184.0000015 magnetization
augmentation part 6.1557880 magnetization
Broyden mixing:
rms(total) = 0.83982E-01 rms(broyden)= 0.83962E-01
rms(prec ) = 0.10068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3222
2.2480 1.3374 0.8839 1.0709 1.0709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20641.86171762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09432262
PAW double counting = 19029.89937413 -18885.62490391
entropy T*S EENTRO = 0.03162417
eigenvalues EBANDS = -2224.15072494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48104860 eV
energy without entropy = -383.51267277 energy(sigma->0) = -383.49158999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4558877E-01 (-0.8925592E-02)
number of electron 184.0000014 magnetization
augmentation part 6.1534133 magnetization
Broyden mixing:
rms(total) = 0.51264E-01 rms(broyden)= 0.51229E-01
rms(prec ) = 0.66573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
2.0507 2.0507 1.0579 1.0579 0.8901 0.8901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20659.75670462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36569161
PAW double counting = 19010.70157663 -18866.34736406
entropy T*S EENTRO = 0.04128075
eigenvalues EBANDS = -2206.57091709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43545983 eV
energy without entropy = -383.47674058 energy(sigma->0) = -383.44922008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1924579E-01 (-0.1874941E-02)
number of electron 184.0000014 magnetization
augmentation part 6.1515575 magnetization
Broyden mixing:
rms(total) = 0.32216E-01 rms(broyden)= 0.32205E-01
rms(prec ) = 0.46050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3872
2.4313 2.4313 1.1097 1.1097 0.8793 0.8745 0.8745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20676.49628766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66493086
PAW double counting = 18998.99309897 -18854.59818790
entropy T*S EENTRO = 0.04212504
eigenvalues EBANDS = -2190.15287029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41621404 eV
energy without entropy = -383.45833908 energy(sigma->0) = -383.43025572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7214073E-02 (-0.2668804E-02)
number of electron 184.0000014 magnetization
augmentation part 6.1472735 magnetization
Broyden mixing:
rms(total) = 0.47195E-01 rms(broyden)= 0.47136E-01
rms(prec ) = 0.56052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3245
2.4811 2.4811 1.0586 1.0586 1.0968 1.0968 0.8076 0.5153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20693.73670260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93991465
PAW double counting = 18988.73505834 -18844.30637294
entropy T*S EENTRO = 0.04293477
eigenvalues EBANDS = -2173.21480914
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40899997 eV
energy without entropy = -383.45193474 energy(sigma->0) = -383.42331156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8401018E-03 (-0.4528296E-02)
number of electron 184.0000015 magnetization
augmentation part 6.1482687 magnetization
Broyden mixing:
rms(total) = 0.31083E-01 rms(broyden)= 0.30885E-01
rms(prec ) = 0.39614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3139
2.7707 2.6177 1.1753 1.1753 0.9648 0.9648 1.0103 0.7673 0.3789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20699.77262336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01022104
PAW double counting = 18979.69062879 -18835.25476011
entropy T*S EENTRO = 0.04478205
eigenvalues EBANDS = -2167.25906542
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40984007 eV
energy without entropy = -383.45462213 energy(sigma->0) = -383.42476742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2660183E-02 (-0.1523332E-02)
number of electron 184.0000014 magnetization
augmentation part 6.1469517 magnetization
Broyden mixing:
rms(total) = 0.22366E-01 rms(broyden)= 0.22262E-01
rms(prec ) = 0.28056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2854
3.1512 2.5126 1.2147 1.2147 0.9587 0.9587 1.1039 0.9390 0.4268 0.3738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20709.53257325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13373758
PAW double counting = 18971.60227951 -18827.15367527
entropy T*S EENTRO = 0.04403094
eigenvalues EBANDS = -2157.63727672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41250026 eV
energy without entropy = -383.45653120 energy(sigma->0) = -383.42717724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5148705E-02 (-0.3585032E-03)
number of electron 184.0000014 magnetization
augmentation part 6.1465010 magnetization
Broyden mixing:
rms(total) = 0.10258E-01 rms(broyden)= 0.10227E-01
rms(prec ) = 0.15789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3462
3.7336 2.4922 1.0025 1.0025 1.2986 1.2986 1.0847 1.0847 1.0057 0.4266
0.3783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20715.84616889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19312844
PAW double counting = 18961.51483398 -18817.06098048
entropy T*S EENTRO = 0.04494425
eigenvalues EBANDS = -2151.39438322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41764896 eV
energy without entropy = -383.46259321 energy(sigma->0) = -383.43263038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1119666E-01 (-0.4402041E-03)
number of electron 184.0000014 magnetization
augmentation part 6.1456787 magnetization
Broyden mixing:
rms(total) = 0.15753E-01 rms(broyden)= 0.15716E-01
rms(prec ) = 0.18674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4490
4.6218 2.5544 2.2155 0.9509 0.9509 1.0957 1.0957 1.0798 1.0798 0.9198
0.4706 0.3527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20724.43919215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24937735
PAW double counting = 18948.03758588 -18803.57733844
entropy T*S EENTRO = 0.04674840
eigenvalues EBANDS = -2142.87700360
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42884562 eV
energy without entropy = -383.47559403 energy(sigma->0) = -383.44442842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.1013924E-01 (-0.4083387E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1458994 magnetization
Broyden mixing:
rms(total) = 0.96793E-02 rms(broyden)= 0.96267E-02
rms(prec ) = 0.11696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3521
4.6340 2.5619 2.2043 0.9547 0.9547 1.0933 1.0933 1.1766 0.9623 0.9623
0.4652 0.3533 0.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20730.36699057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27500227
PAW double counting = 18943.93288129 -18799.47175716
entropy T*S EENTRO = 0.05006013
eigenvalues EBANDS = -2136.98915777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43898486 eV
energy without entropy = -383.48904499 energy(sigma->0) = -383.45567157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1395530E-02 (-0.1139545E-03)
number of electron 184.0000015 magnetization
augmentation part 6.1464624 magnetization
Broyden mixing:
rms(total) = 0.10894E-01 rms(broyden)= 0.10887E-01
rms(prec ) = 0.13010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2724
4.6314 2.5557 2.2211 0.9526 0.9526 1.0953 1.0953 1.1306 0.9764 0.9764
0.4682 0.3529 0.2027 0.2027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20730.55356388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27254789
PAW double counting = 18944.23435097 -18799.77318602
entropy T*S EENTRO = 0.05075922
eigenvalues EBANDS = -2136.80226552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44038039 eV
energy without entropy = -383.49113961 energy(sigma->0) = -383.45730013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2483986E-04 (-0.5590603E-05)
number of electron 184.0000015 magnetization
augmentation part 6.1464064 magnetization
Broyden mixing:
rms(total) = 0.10944E-01 rms(broyden)= 0.10944E-01
rms(prec ) = 0.13030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2109
4.6602 2.5592 2.2269 0.9512 0.9512 1.0906 1.0906 1.0860 1.0860 0.9376
0.4629 0.3535 0.2541 0.2541 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20730.56244866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27275276
PAW double counting = 18944.53459549 -18800.07349931
entropy T*S EENTRO = 0.05078890
eigenvalues EBANDS = -2136.79357135
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44040523 eV
energy without entropy = -383.49119413 energy(sigma->0) = -383.45733486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) : 0.7720380E-04 (-0.5155263E-06)
number of electron 184.0000015 magnetization
augmentation part 6.1464772 magnetization
Broyden mixing:
rms(total) = 0.11452E-01 rms(broyden)= 0.11452E-01
rms(prec ) = 0.13516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3320
4.8925 1.8831 2.5681 2.1963 0.9660 0.9660 1.1364 1.1364 1.0477 1.0477
0.8294 0.7732 0.7732 0.4966 0.3509 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20730.60257682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27265207
PAW double counting = 18943.89271511 -18799.43140238
entropy T*S EENTRO = 0.05078678
eigenvalues EBANDS = -2136.75347972
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44032802 eV
energy without entropy = -383.49111480 energy(sigma->0) = -383.45725695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.9678456E-03 (-0.5366615E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1469373 magnetization
Broyden mixing:
rms(total) = 0.20082E-01 rms(broyden)= 0.20075E-01
rms(prec ) = 0.21613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3985
5.2871 2.9325 2.6138 2.3386 0.8406 0.8406 0.9695 0.9695 1.1109 1.1109
1.0490 1.0238 1.0238 0.5320 0.5320 0.3504 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20730.84603636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27448773
PAW double counting = 18935.00134812 -18790.53858722
entropy T*S EENTRO = 0.04934061
eigenvalues EBANDS = -2136.51089000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43936018 eV
energy without entropy = -383.48870079 energy(sigma->0) = -383.45580705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.1768393E-03 (-0.7978264E-04)
number of electron 184.0000015 magnetization
augmentation part 6.1464390 magnetization
Broyden mixing:
rms(total) = 0.23965E-01 rms(broyden)= 0.23956E-01
rms(prec ) = 0.25548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4285
5.4881 3.4174 2.6068 2.4215 0.9242 0.9242 1.3308 1.1385 1.1385 0.9856
0.9856 0.9528 0.9528 0.6657 0.6657 0.5142 0.3507 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20731.59406242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28358434
PAW double counting = 18931.17508582 -18786.71291492
entropy T*S EENTRO = 0.04676453
eigenvalues EBANDS = -2135.76897131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43953702 eV
energy without entropy = -383.48630155 energy(sigma->0) = -383.45512520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2263551E-02 (-0.1130010E-03)
number of electron 184.0000014 magnetization
augmentation part 6.1467728 magnetization
Broyden mixing:
rms(total) = 0.15333E-01 rms(broyden)= 0.15325E-01
rms(prec ) = 0.16207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4424
5.6137 3.8417 2.5153 2.5153 1.0122 1.0122 1.0094 1.0094 1.2047 1.2047
1.1149 1.1149 0.9983 0.7555 0.7555 0.6121 0.5162 0.3507 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20732.07518696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27958147
PAW double counting = 18934.78033125 -18790.31725562
entropy T*S EENTRO = 0.04445635
eigenvalues EBANDS = -2135.28470400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44180057 eV
energy without entropy = -383.48625692 energy(sigma->0) = -383.45661935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.3877088E-02 (-0.6739493E-04)
number of electron 184.0000014 magnetization
augmentation part 6.1463792 magnetization
Broyden mixing:
rms(total) = 0.13709E-01 rms(broyden)= 0.13705E-01
rms(prec ) = 0.14428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4902
5.9404 4.3404 2.6774 2.3434 1.0933 1.0933 1.4116 1.4116 1.2831 1.0145
1.0145 0.9610 0.9610 0.9157 0.9157 0.6908 0.6200 0.5153 0.3507 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20732.66500495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27919476
PAW double counting = 18938.86368765 -18794.40071000
entropy T*S EENTRO = 0.04236393
eigenvalues EBANDS = -2134.69618599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44567766 eV
energy without entropy = -383.48804159 energy(sigma->0) = -383.45979897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.5419583E-02 (-0.1333417E-03)
number of electron 184.0000014 magnetization
augmentation part 6.1464556 magnetization
Broyden mixing:
rms(total) = 0.13096E-01 rms(broyden)= 0.13093E-01
rms(prec ) = 0.13941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
5.9690 4.7329 2.6753 2.3256 1.1175 1.1175 1.4049 1.4049 1.2591 1.0492
1.0492 0.9571 0.9571 0.9362 0.9362 0.6089 0.6089 0.5981 0.5189 0.3507
0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20733.46647094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27057050
PAW double counting = 18940.89182698 -18796.42816751
entropy T*S EENTRO = 0.04018420
eigenvalues EBANDS = -2133.89001740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45109724 eV
energy without entropy = -383.49128144 energy(sigma->0) = -383.46449197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.7014631E-03 (-0.1057794E-03)
number of electron 184.0000014 magnetization
augmentation part 6.1462543 magnetization
Broyden mixing:
rms(total) = 0.14040E-01 rms(broyden)= 0.14039E-01
rms(prec ) = 0.15083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4083
5.9675 4.6413 2.6737 2.2799 1.1121 1.1121 1.4693 1.3100 1.3100 1.1056
1.1056 0.9702 0.9702 0.9167 0.9167 0.6394 0.6394 0.6072 0.5170 0.3507
0.2497 0.1182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20733.55242541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27025437
PAW double counting = 18938.93310285 -18794.46934442
entropy T*S EENTRO = 0.03958578
eigenvalues EBANDS = -2133.80394882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45179870 eV
energy without entropy = -383.49138448 energy(sigma->0) = -383.46499396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7974123E-03 (-0.2483691E-04)
number of electron 184.0000014 magnetization
augmentation part 6.1461228 magnetization
Broyden mixing:
rms(total) = 0.10652E-01 rms(broyden)= 0.10651E-01
rms(prec ) = 0.11634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4105
6.3872 3.5100 2.9379 2.3623 0.9609 1.5874 1.5874 1.0840 1.0840 1.2487
1.1217 1.1217 0.9374 0.9374 0.9243 0.9243 0.7231 0.6464 0.6464 0.5911
0.5168 0.3507 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20733.62097054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26976249
PAW double counting = 18941.97717535 -18797.51364109
entropy T*S EENTRO = 0.03978002
eigenvalues EBANDS = -2133.73567929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45259612 eV
energy without entropy = -383.49237614 energy(sigma->0) = -383.46585612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.2890117E-02 (-0.2186504E-03)
number of electron 184.0000014 magnetization
augmentation part 6.1454312 magnetization
Broyden mixing:
rms(total) = 0.98450E-02 rms(broyden)= 0.98288E-02
rms(prec ) = 0.10132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4231
6.7219 2.8819 3.4653 1.3043 2.1849 2.1849 1.0731 1.0731 1.4173 1.4173
1.0149 1.0149 1.0658 1.0658 0.9039 0.9039 0.7676 0.7676 0.6059 0.6059
0.5959 0.5170 0.3507 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20734.09152812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26809652
PAW double counting = 18955.69216079 -18811.22993447
entropy T*S EENTRO = 0.04284412
eigenvalues EBANDS = -2133.26810203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45548623 eV
energy without entropy = -383.49833036 energy(sigma->0) = -383.46976761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2193994E-02 (-0.1808345E-03)
number of electron 184.0000014 magnetization
augmentation part 6.1453493 magnetization
Broyden mixing:
rms(total) = 0.14370E-01 rms(broyden)= 0.14361E-01
rms(prec ) = 0.14616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4163
7.0472 3.1372 3.5942 1.2335 2.2078 2.2078 1.0876 1.0876 1.4615 1.0779
1.0779 1.1756 0.9641 0.9641 1.0295 1.0295 0.7904 0.7904 0.6125 0.6125
0.6059 0.3507 0.5156 0.4957 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20734.36738331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26433498
PAW double counting = 18960.44406744 -18815.98233439
entropy T*S EENTRO = 0.04495856
eigenvalues EBANDS = -2132.99230044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45768023 eV
energy without entropy = -383.50263878 energy(sigma->0) = -383.47266641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6394943E-03 (-0.3382053E-04)
number of electron 184.0000014 magnetization
augmentation part 6.1454905 magnetization
Broyden mixing:
rms(total) = 0.95688E-02 rms(broyden)= 0.95674E-02
rms(prec ) = 0.97662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4023
7.1491 3.0945 3.5593 1.2585 2.2047 2.2047 1.0887 1.0887 1.4847 1.4847
1.0365 1.0365 1.0350 1.0350 0.9592 0.9592 0.6878 0.6878 0.7766 0.7766
0.3507 0.6021 0.5167 0.5671 0.5671 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20734.50722090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26286749
PAW double counting = 18957.57537044 -18813.11331709
entropy T*S EENTRO = 0.04361401
eigenvalues EBANDS = -2132.85061062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45831972 eV
energy without entropy = -383.50193374 energy(sigma->0) = -383.47285773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6549962E-03 (-0.5582495E-05)
number of electron 184.0000014 magnetization
augmentation part 6.1455320 magnetization
Broyden mixing:
rms(total) = 0.99371E-02 rms(broyden)= 0.99370E-02
rms(prec ) = 0.10157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4463
7.4778 2.8945 3.9686 2.5093 2.5093 1.3185 1.0991 1.0991 1.3901 1.3901
1.1365 1.1365 1.1367 1.0062 1.0062 0.9700 0.9700 0.7493 0.7493 0.7599
0.7599 0.6749 0.6749 0.3507 0.5191 0.5433 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20734.54554231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26167207
PAW double counting = 18956.72186554 -18812.25955012
entropy T*S EENTRO = 0.04381799
eigenvalues EBANDS = -2132.81221484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45897472 eV
energy without entropy = -383.50279271 energy(sigma->0) = -383.47358072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.1133739E-02 (-0.1835752E-04)
number of electron 184.0000014 magnetization
augmentation part 6.1455488 magnetization
Broyden mixing:
rms(total) = 0.79187E-02 rms(broyden)= 0.79165E-02
rms(prec ) = 0.81734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4406
7.5234 4.1857 2.8337 2.4843 2.4843 1.3374 1.6884 1.6884 1.0831 1.0831
1.2256 1.1199 1.1199 0.9804 0.9804 0.9430 0.9430 0.7102 0.7102 0.7943
0.7943 0.6919 0.6068 0.6068 0.5994 0.5172 0.3507 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20734.67222688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26022726
PAW double counting = 18955.28863557 -18810.82627825
entropy T*S EENTRO = 0.04518073
eigenvalues EBANDS = -2132.68662382
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46010846 eV
energy without entropy = -383.50528918 energy(sigma->0) = -383.47516870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.1891458E-03 (-0.2911128E-04)
number of electron 184.0000014 magnetization
augmentation part 6.1455219 magnetization
Broyden mixing:
rms(total) = 0.68502E-02 rms(broyden)= 0.68467E-02
rms(prec ) = 0.72248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3934
7.5245 4.2061 2.8421 2.4891 2.4891 1.3349 1.6631 1.6631 1.0843 1.0843
1.2364 1.1214 1.1214 0.9805 0.9805 0.9371 0.9371 0.7110 0.7110 0.7974
0.7974 0.7022 0.6077 0.6077 0.5943 0.5173 0.3507 0.2497 0.0657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20734.71138675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26013462
PAW double counting = 18953.32816217 -18808.86595397
entropy T*S EENTRO = 0.04644102
eigenvalues EBANDS = -2132.64867164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46029760 eV
energy without entropy = -383.50673862 energy(sigma->0) = -383.47577794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6197704E-05 (-0.7476582E-05)
number of electron 184.0000014 magnetization
augmentation part 6.1455219 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14376.88927135
-Hartree energ DENC = -20734.71191528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26015573
PAW double counting = 18953.39018819 -18808.92798701
entropy T*S EENTRO = 0.04637962
eigenvalues EBANDS = -2132.64810201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46030380 eV
energy without entropy = -383.50668342 energy(sigma->0) = -383.47576367
--------------------------------------------------------------------------------------------------------
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 -57.5461 2 -57.3978 3 -57.9507 4 -57.6701 5 -57.5261
6 -58.0427 7 -93.0253 8 -93.4868 9 -93.0080 10 -92.7425
11 -92.7524 12 -93.1718 13 -93.5924 14 -93.1445 15 -92.8366
16 -92.8510 17 -79.3516 18 -79.6630 19 -80.4102 20 -80.2156
21 -79.5728 22 -79.8182 23 -80.5086 24 -80.2997 25 -71.9377
26 -72.2041 27 -72.1827 28 -71.9518 29 -72.3360 30 -72.2986
31 -41.6785 32 -41.5775 33 -43.4146 34 -41.2003 35 -41.1612
36 -41.2582 37 -41.7510 38 -41.7840 39 -41.7137 40 -44.7585
41 -44.6861 42 -39.6928 43 -39.7422 44 -39.6263 45 -39.7435
46 -39.7030 47 -39.8057 48 -42.8967 49 -42.9333 50 -42.8114
51 -42.9168 52 -41.8089 53 -41.7031 54 -43.6262 55 -41.3675
56 -41.2932 57 -41.4567 58 -41.8184 59 -41.8585 60 -41.7968
61 -44.8247 62 -44.7078 63 -39.9313 64 -39.8523 65 -39.8566
66 -39.8539 67 -39.7452 68 -39.8343 69 -43.0656 70 -43.0530
71 -42.9977 72 -43.0400
E-fermi : -5.1680 XC(G=0): -1.0683 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0694 2.00000
2 -24.9883 2.00000
3 -24.5122 2.00000
4 -24.4384 2.00000
5 -24.1899 2.00000
6 -24.0327 2.00000
7 -23.6832 2.00000
8 -23.5096 2.00000
9 -20.5684 2.00000
10 -20.5222 2.00000
11 -20.3882 2.00000
12 -20.3108 2.00000
13 -19.5625 2.00000
14 -19.4888 2.00000
15 -17.3055 2.00000
16 -17.2105 2.00000
17 -16.8233 2.00000
18 -16.6833 2.00000
19 -16.3987 2.00000
20 -16.2604 2.00000
21 -13.7229 2.00000
22 -13.5710 2.00000
23 -13.3922 2.00000
24 -13.1889 2.00000
25 -12.7945 2.00000
26 -12.7888 2.00000
27 -12.5572 2.00000
28 -12.4813 2.00000
29 -12.3035 2.00000
30 -12.0903 2.00000
31 -11.7622 2.00000
32 -11.5825 2.00000
33 -11.4656 2.00000
34 -11.4170 2.00000
35 -11.3110 2.00000
36 -11.2340 2.00000
37 -10.5807 2.00000
38 -10.5092 2.00000
39 -10.2723 2.00000
40 -10.1590 2.00000
41 -10.0158 2.00000
42 -9.9143 2.00000
43 -9.8553 2.00000
44 -9.7653 2.00000
45 -9.6653 2.00000
46 -9.6403 2.00000
47 -9.5356 2.00000
48 -9.4957 2.00000
49 -9.3997 2.00000
50 -9.3259 2.00000
51 -9.2855 2.00000
52 -9.2191 2.00000
53 -9.1150 2.00000
54 -9.0756 2.00000
55 -9.0539 2.00000
56 -8.9147 2.00000
57 -8.8085 2.00000
58 -8.6853 2.00000
59 -8.6494 2.00000
60 -8.6158 2.00000
61 -8.4983 2.00000
62 -8.4263 2.00000
63 -8.2406 2.00000
64 -8.1811 2.00000
65 -8.1100 2.00000
66 -8.0423 2.00000
67 -7.9238 2.00000
68 -7.8875 2.00000
69 -7.8693 2.00000
70 -7.7757 2.00000
71 -7.5606 2.00000
72 -7.4777 2.00000
73 -7.4747 2.00000
74 -7.3416 2.00000
75 -7.2223 2.00000
76 -7.1269 2.00000
77 -7.0963 2.00000
78 -7.0010 2.00000
79 -6.9034 2.00000
80 -6.8081 2.00000
81 -6.7956 2.00000
82 -6.6994 2.00000
83 -6.6877 2.00000
84 -6.5348 2.00000
85 -6.1148 2.00000
86 -6.0498 2.00000
87 -5.9141 2.00000
88 -5.8359 2.00002
89 -5.5151 2.03407
90 -5.3987 2.06920
91 -5.3349 1.99659
92 -5.3026 1.90012
93 -0.8379 -0.00000
94 -0.7345 -0.00000
95 -0.3855 -0.00000
96 -0.3100 -0.00000
97 -0.1968 -0.00000
98 -0.1133 -0.00000
99 -0.0321 -0.00000
100 -0.0085 -0.00000
101 0.1685 0.00000
102 0.2268 0.00000
103 0.2705 0.00000
104 0.3503 0.00000
105 0.3550 0.00000
106 0.4025 0.00000
107 0.4961 0.00000
108 0.5038 0.00000
109 0.5571 0.00000
110 0.5974 0.00000
111 0.6292 0.00000
112 0.6330 0.00000
113 0.6428 0.00000
114 0.6929 0.00000
115 0.7190 0.00000
116 0.7554 0.00000
117 0.8015 0.00000
118 0.8057 0.00000
119 0.8211 0.00000
120 0.8437 0.00000
121 0.8850 0.00000
122 0.8914 0.00000
123 0.9359 0.00000
124 1.0014 0.00000
125 1.0264 0.00000
126 1.0528 0.00000
127 1.0744 0.00000
128 1.0915 0.00000
129 1.1085 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.534 17.995 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.437 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.006 8.442 -0.003 0.005 -18.654 0.005 -0.010
-0.010 -0.013 -0.003 8.437 -0.002 0.005 -18.645 0.003
0.003 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.632
total augmentation occupancy for first ion, spin component: 1
7.275 -3.086 0.100 0.198 -0.033 0.015 0.031 -0.006
-3.086 1.337 -0.076 -0.157 0.034 -0.008 -0.017 0.004
0.100 -0.076 1.590 0.000 -0.007 0.137 -0.003 0.005
0.198 -0.157 0.000 1.587 0.002 -0.003 0.131 -0.002
-0.033 0.034 -0.007 0.002 1.607 0.005 -0.002 0.125
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 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4927.12349 3999.06220 5450.69086 626.80681 -457.05213 1302.58843
Hartree 6914.50284 6125.11523 7694.97657 539.36594 -391.05007 1268.88227
E(xc) -723.88384 -724.15888 -724.02077 0.21659 -0.29171 -0.15368
Local -13830.92306-12113.35993-15115.31517 -1160.96915 828.05726 -2576.29127
n-local -65.50285 -62.60008 -64.06364 -0.29261 0.32621 -1.54330
augment 10.91739 10.20270 9.99633 -0.29405 1.41238 0.00949
Kinetic 2745.70123 2741.89525 2723.60081 -4.44537 18.37250 6.95193
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.3020591 -11.0807473 -11.3722615 0.3881626 -0.2255466 0.4438804
in kB -1.6559498 -1.9725914 -2.0244866 0.0691006 -0.0401517 0.0790195
external PRESSURE = -1.8843426 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.981E+02 -.319E+02 -.106E+03 -.970E+02 0.306E+02 0.103E+03 -.118E+01 0.137E+01 0.329E+01 0.857E-02 -.146E-02 0.296E-02
0.571E+02 0.184E+03 0.250E+02 -.567E+02 -.181E+03 -.246E+02 -.374E+00 -.301E+01 -.363E+00 0.849E-02 0.429E-02 0.420E-02
0.154E+03 0.112E+03 0.253E+02 -.152E+03 -.110E+03 -.251E+02 -.175E+01 -.255E+01 -.215E+00 0.493E-02 0.788E-03 0.131E-02
-.136E+03 -.288E+02 -.100E+03 0.133E+03 0.290E+02 0.974E+02 0.236E+01 -.158E+00 0.267E+01 -.391E-02 0.588E-02 -.535E-02
0.757E+02 -.590E+02 -.103E+03 -.728E+02 0.587E+02 0.102E+03 -.292E+01 0.952E-01 0.110E+01 -.160E-01 0.725E-02 -.133E-01
0.548E+02 -.148E+03 -.609E+02 -.526E+02 0.146E+03 0.595E+02 -.214E+01 0.176E+01 0.131E+01 -.392E-02 0.526E-03 -.713E-03
0.825E+02 0.557E+02 -.104E+01 -.848E+02 -.575E+02 -.329E+00 0.233E+01 0.175E+01 0.137E+01 0.138E-01 0.748E-03 0.912E-02
0.116E+03 0.225E+02 -.195E+02 -.116E+03 -.253E+02 0.214E+02 0.686E-01 0.288E+01 -.183E+01 0.729E-02 -.194E-02 0.154E-02
-.212E+02 -.161E+03 0.226E+02 0.228E+02 0.163E+03 -.241E+02 -.157E+01 -.225E+01 0.144E+01 0.132E-01 -.187E-01 0.851E-02
-.553E+02 0.101E+03 0.774E+02 0.568E+02 -.101E+03 -.777E+02 -.144E+01 0.281E+00 0.424E+00 -.207E-01 0.146E-01 0.459E-02
0.144E+02 0.162E+03 -.779E+02 -.147E+02 -.164E+03 0.792E+02 0.268E+00 0.227E+01 -.141E+01 -.167E-02 0.232E-01 -.960E-02
-.450E+02 -.500E+02 -.483E+02 0.428E+02 0.529E+02 0.493E+02 0.220E+01 -.291E+01 -.944E+00 -.908E-02 0.427E-02 -.113E-01
-.388E+02 -.888E+02 -.544E+02 0.371E+02 0.884E+02 0.569E+02 0.168E+01 0.396E+00 -.247E+01 -.451E-02 0.260E-03 -.177E-02
-.205E+03 0.104E+03 0.511E+02 0.207E+03 -.106E+03 -.526E+02 -.212E+01 0.217E+01 0.153E+01 -.493E-02 0.446E-02 -.300E-01
0.521E+02 0.988E+02 0.877E+02 -.541E+02 -.993E+02 -.895E+02 0.205E+01 0.476E+00 0.183E+01 0.190E-02 -.966E-02 -.141E-01
0.743E+02 0.112E+03 -.993E+02 -.758E+02 -.113E+03 0.101E+03 0.139E+01 0.147E+00 -.200E+01 -.547E-01 -.108E-01 -.747E-01
-.840E+02 -.528E+02 0.266E+03 0.119E+03 0.472E+02 -.278E+03 -.353E+02 0.562E+01 0.116E+02 0.124E-01 -.167E-02 0.687E-02
0.768E+02 -.620E+02 -.105E+03 -.841E+02 0.600E+02 0.122E+03 0.723E+01 0.202E+01 -.176E+02 0.245E-01 -.746E-02 0.135E-01
0.647E+02 -.115E+03 0.242E+03 -.307E+02 0.106E+03 -.241E+03 -.340E+02 0.857E+01 -.148E+01 0.724E-02 -.136E-02 -.581E-03
0.233E+03 -.228E+03 -.555E+02 -.218E+03 0.262E+03 0.479E+02 -.158E+02 -.337E+02 0.754E+01 0.457E-02 -.475E-02 0.319E-02
-.107E+02 0.153E+02 0.284E+03 -.914E+01 -.426E+02 -.300E+03 0.199E+02 0.272E+02 0.160E+02 -.175E-01 0.208E-03 -.109E-01
-.217E+03 0.466E+02 -.777E+02 0.224E+03 -.447E+02 0.917E+02 -.667E+01 -.179E+01 -.140E+02 -.651E-02 0.196E-01 -.352E-01
-.890E+02 -.111E+03 0.253E+03 0.801E+02 0.778E+02 -.258E+03 0.891E+01 0.336E+02 0.538E+01 -.649E-02 0.717E-03 -.513E-02
-.305E+03 -.179E+03 -.243E+02 0.331E+03 0.167E+03 -.701E-01 -.261E+02 0.121E+02 0.245E+02 -.319E-02 0.407E-02 0.518E-03
-.601E+01 0.543E+02 -.122E+02 0.554E+01 -.559E+02 0.132E+02 0.446E+00 0.155E+01 -.979E+00 0.374E-02 0.861E-02 0.453E-02
0.953E+02 0.412E+02 -.203E+03 -.941E+02 -.564E+02 0.206E+03 -.131E+01 0.152E+02 -.327E+01 0.238E-02 0.208E-04 -.137E-01
-.105E+01 -.129E+03 0.838E+02 -.140E+02 0.130E+03 -.930E+02 0.153E+02 -.147E+01 0.911E+01 -.312E-01 -.827E-02 -.785E-02
-.376E+02 0.125E+03 0.200E+01 0.363E+02 -.126E+03 -.180E+01 0.123E+01 0.378E+00 -.121E+00 -.116E-01 -.726E-02 -.684E-01
-.669E+02 0.798E+02 -.211E+03 0.537E+02 -.852E+02 0.217E+03 0.133E+02 0.539E+01 -.592E+01 0.230E-01 0.125E-01 -.299E-01
-.728E+02 0.181E+03 0.994E+02 0.593E+02 -.181E+03 -.105E+03 0.135E+02 0.496E+00 0.536E+01 -.984E-02 -.189E-02 -.974E-02
0.439E+02 0.272E+02 -.722E+02 -.455E+02 -.298E+02 0.764E+02 0.162E+01 0.265E+01 -.423E+01 0.209E-02 -.101E-03 0.631E-03
0.867E+01 -.742E+02 -.421E+02 -.750E+01 0.790E+02 0.438E+02 -.117E+01 -.484E+01 -.175E+01 0.209E-02 -.858E-03 0.694E-03
0.446E+02 -.501E+02 0.762E+02 -.507E+02 0.538E+02 -.800E+02 0.604E+01 -.375E+01 0.381E+01 0.115E-02 -.165E-03 0.287E-03
0.269E+02 0.633E+02 -.496E+02 -.276E+02 -.656E+02 0.545E+02 0.763E+00 0.232E+01 -.481E+01 0.219E-02 0.143E-02 0.734E-03
-.362E+02 0.604E+02 0.334E+02 0.408E+02 -.623E+02 -.354E+02 -.466E+01 0.192E+01 0.198E+01 0.161E-02 0.159E-02 0.136E-02
0.495E+02 0.582E+02 0.412E+02 -.534E+02 -.599E+02 -.446E+02 0.386E+01 0.166E+01 0.330E+01 0.158E-02 0.637E-03 0.568E-03
0.718E+02 0.140E+02 0.470E+02 -.757E+02 -.134E+02 -.507E+02 0.388E+01 -.591E+00 0.367E+01 -.545E-04 0.252E-03 -.869E-03
0.568E+02 0.401E+02 -.477E+02 -.591E+02 -.419E+02 0.521E+02 0.228E+01 0.173E+01 -.451E+01 0.446E-03 -.260E-03 0.158E-02
0.340E+01 0.680E+02 0.274E+02 -.191E+00 -.720E+02 -.292E+02 -.321E+01 0.398E+01 0.173E+01 0.216E-02 -.891E-03 -.265E-03
0.650E+02 -.606E+02 0.928E+02 -.697E+02 0.647E+02 -.985E+02 0.466E+01 -.404E+01 0.565E+01 0.754E-03 -.307E-04 -.644E-03
0.113E+03 0.216E+01 -.445E+02 -.121E+03 -.422E+01 0.478E+02 0.741E+01 0.205E+01 -.330E+01 -.140E-02 -.915E-03 0.144E-02
-.108E+02 -.351E+02 0.489E+02 0.118E+02 0.360E+02 -.518E+02 -.107E+01 -.889E+00 0.286E+01 0.203E-02 -.278E-02 0.374E-02
0.836E+01 -.626E+02 -.282E+02 -.840E+01 0.650E+02 0.301E+02 0.387E-01 -.241E+01 -.192E+01 0.173E-02 -.476E-02 -.629E-03
-.141E+02 0.383E+02 -.922E+01 0.157E+02 -.402E+02 0.108E+02 -.161E+01 0.193E+01 -.166E+01 -.632E-02 0.419E-02 -.303E-02
-.660E+01 0.261E+02 0.554E+02 0.667E+01 -.271E+02 -.583E+02 -.121E+00 0.944E+00 0.293E+01 -.244E-02 0.329E-02 0.446E-02
0.261E+02 0.601E+02 -.205E+01 -.281E+02 -.622E+02 0.814E+00 0.194E+01 0.207E+01 0.124E+01 0.163E-02 0.500E-02 0.548E-03
-.171E+02 0.434E+02 -.317E+02 0.197E+02 -.448E+02 0.330E+02 -.250E+01 0.144E+01 -.123E+01 -.427E-02 0.479E-02 -.372E-02
0.862E+02 -.186E+02 -.261E+02 -.929E+02 0.208E+02 0.249E+02 0.674E+01 -.220E+01 0.115E+01 0.729E-02 -.187E-02 -.901E-03
-.181E+02 -.439E+02 -.787E+02 0.215E+02 0.482E+02 0.834E+02 -.332E+01 -.429E+01 -.474E+01 -.335E-02 -.371E-02 -.683E-02
-.504E+02 -.331E+02 0.601E+02 0.561E+02 0.348E+02 -.640E+02 -.575E+01 -.162E+01 0.388E+01 -.103E-01 -.315E-02 0.396E-02
0.397E+01 -.601E+02 -.588E+02 -.375E+01 0.636E+02 0.652E+02 -.159E+00 -.350E+01 -.627E+01 -.444E-02 -.610E-02 -.869E-02
-.212E+02 -.108E+02 -.855E+02 0.206E+02 0.109E+02 0.907E+02 0.649E+00 -.817E-01 -.523E+01 -.798E-03 0.224E-02 -.104E-02
-.947E+02 0.149E+02 -.733E+01 0.996E+02 -.166E+02 0.650E+01 -.498E+01 0.165E+01 0.809E+00 -.547E-03 0.144E-02 -.124E-02
-.381E+02 -.604E+02 0.784E+02 0.414E+02 0.669E+02 -.817E+02 -.329E+01 -.657E+01 0.333E+01 -.278E-02 -.161E-02 -.490E-03
0.112E+02 -.838E+01 -.830E+02 -.111E+02 0.782E+01 0.883E+02 -.122E+00 0.561E+00 -.532E+01 -.383E-02 0.363E-02 -.385E-02
0.415E+02 0.286E+02 0.145E+00 -.445E+02 -.326E+02 -.205E+01 0.290E+01 0.409E+01 0.199E+01 -.478E-02 0.263E-02 -.398E-02
0.436E+02 -.629E+02 -.811E+01 -.463E+02 0.676E+02 0.693E+01 0.254E+01 -.460E+01 0.119E+01 -.274E-02 -.118E-02 -.199E-02
0.114E+02 -.818E+02 0.141E+02 -.116E+02 0.867E+02 -.162E+02 0.184E+00 -.492E+01 0.211E+01 -.972E-03 0.969E-03 -.477E-03
0.416E+01 -.357E+02 -.733E+02 -.390E+01 0.363E+02 0.786E+02 -.245E+00 -.582E+00 -.531E+01 -.900E-03 0.541E-03 0.115E-02
0.622E+02 -.148E+02 -.209E+00 -.669E+02 0.125E+02 -.874E+00 0.478E+01 0.229E+01 0.107E+01 -.244E-02 -.565E-03 -.637E-03
-.325E+02 -.886E+02 0.878E+02 0.342E+02 0.949E+02 -.929E+02 -.175E+01 -.628E+01 0.512E+01 -.779E-03 0.326E-03 -.102E-02
-.368E+02 -.880E+02 -.734E+02 0.371E+02 0.937E+02 0.791E+02 -.313E+00 -.576E+01 -.586E+01 -.298E-03 0.168E-02 0.132E-02
-.464E+02 0.149E+02 0.516E+02 0.472E+02 -.151E+02 -.546E+02 -.700E+00 0.154E+00 0.300E+01 -.154E-02 -.602E-03 -.269E-02
-.713E+02 0.266E+02 -.192E+02 0.737E+02 -.275E+02 0.209E+02 -.242E+01 0.867E+00 -.172E+01 0.392E-02 0.312E-03 -.737E-02
0.368E+02 0.441E+02 -.263E-01 -.395E+02 -.455E+02 0.103E+01 0.263E+01 0.135E+01 -.980E+00 -.589E-03 -.175E-03 -.423E-02
0.633E+01 0.127E+01 0.525E+02 -.687E+01 0.555E+00 -.550E+02 0.542E+00 -.178E+01 0.251E+01 -.129E-02 -.107E-02 -.547E-03
0.367E+02 -.201E+01 -.281E+02 -.390E+02 0.395E+01 0.283E+02 0.235E+01 -.196E+01 -.226E+00 -.130E-01 0.424E-02 -.924E-02
0.175E+02 0.576E+02 -.248E+02 -.185E+02 -.605E+02 0.252E+02 0.107E+01 0.286E+01 -.370E+00 -.829E-02 -.767E-02 -.801E-02
-.282E+02 -.579E+02 -.549E+02 0.295E+02 0.649E+02 0.565E+02 -.130E+01 -.693E+01 -.162E+01 0.746E-02 0.393E-01 0.679E-02
-.763E+02 0.570E+02 -.452E+02 0.819E+02 -.610E+02 0.467E+02 -.571E+01 0.410E+01 -.151E+01 0.323E-01 -.217E-01 0.601E-02
-.697E+02 0.123E+02 0.654E+02 0.748E+02 -.109E+02 -.702E+02 -.508E+01 -.145E+01 0.483E+01 -.662E-02 -.189E-02 0.393E-02
-.338E+02 0.845E+02 -.316E+02 0.357E+02 -.901E+02 0.358E+02 -.184E+01 0.555E+01 -.419E+01 -.322E-02 0.494E-02 -.669E-02
-----------------------------------------------------------------------------------------------
0.349E+02 -.552E+02 -.330E+02 -.568E-13 -.355E-12 -.213E-13 -.349E+02 0.551E+02 0.333E+02 -.873E-01 0.583E-01 -.321E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.33642 10.55156 4.78054 -0.061436 0.014554 0.022617
7.88579 7.93339 4.07179 -0.025124 -0.002278 -0.006017
3.98278 9.12833 3.31169 -0.007025 0.002658 0.006356
19.56330 12.79389 7.40016 -0.042656 0.004646 -0.021880
16.70735 11.60964 7.57122 -0.035522 -0.174333 0.028318
17.98209 15.50994 7.38103 0.016666 0.029162 -0.009401
7.94175 9.79681 4.15605 0.029440 -0.000624 0.012900
4.93219 10.72091 3.57546 -0.026240 0.001320 -0.002107
10.67314 10.80598 5.30293 -0.023696 -0.063782 -0.029398
13.29441 9.48199 5.22635 0.068777 -0.092052 0.128195
11.11272 8.44471 7.17325 0.002611 0.076340 -0.086477
18.36738 11.50594 6.73792 -0.032787 -0.039922 0.034252
19.42891 14.51938 6.71246 -0.017125 -0.045620 0.063626
19.22074 8.43486 6.63614 0.004536 -0.008518 -0.001833
17.25089 6.42497 5.56690 0.089676 -0.058515 0.028710
17.10625 7.31779 8.49778 -0.142333 -0.029125 -0.133694
8.30944 10.41180 2.66605 0.018643 0.020928 0.012293
9.12614 10.23895 5.22017 -0.011921 0.002450 0.006399
5.65512 11.25106 2.15985 0.045604 -0.045184 0.086289
3.86816 11.93102 4.00760 0.084392 0.018999 -0.059319
18.14219 11.67651 5.10670 0.072535 0.000984 -0.042369
18.96589 10.00295 7.05728 0.017790 0.052724 0.003640
19.31739 14.27848 5.06060 -0.006014 0.020113 -0.060087
20.83580 15.37996 6.94212 0.041386 0.169413 0.104850
11.69681 9.52505 5.91347 -0.014950 -0.007047 -0.023326
10.24087 9.20344 8.45169 -0.073290 -0.003318 -0.017253
13.83234 11.12447 5.20566 0.217693 -0.020687 -0.059385
17.84189 7.41095 6.89900 -0.004655 -0.002562 0.016160
18.15727 7.70181 9.80117 0.094135 -0.033049 0.050056
18.29223 5.16390 5.00096 -0.006375 0.094665 -0.054631
5.98794 9.98794 5.66371 0.005214 0.009229 -0.010460
6.58123 11.56914 5.13618 -0.001364 -0.023137 -0.013669
7.56024 10.86269 2.22518 -0.022897 -0.004585 -0.023441
7.72235 7.46930 5.05495 0.000367 0.005643 0.023817
8.83452 7.54848 3.67004 0.024021 -0.008599 -0.002001
7.08359 7.60222 3.39489 -0.007704 -0.024265 -0.002863
3.18873 9.26000 2.56088 -0.010191 -0.015166 -0.003789
3.51270 8.78504 4.24742 -0.000735 -0.000310 -0.016401
4.64486 8.32202 2.96174 0.000600 0.010882 -0.002331
5.09556 11.71218 1.51807 -0.056923 0.047231 -0.063474
3.01932 11.66515 4.38700 -0.098912 -0.019519 0.040455
11.16899 11.21113 3.95980 -0.051819 0.003583 -0.008521
10.65312 11.97199 6.23497 -0.000842 -0.007362 -0.006568
14.09431 8.51896 6.05503 -0.016803 0.005852 -0.030194
13.35408 9.02663 3.80460 -0.049170 -0.003381 -0.014905
10.17436 7.45437 6.57767 -0.033042 -0.041564 0.000574
12.30570 7.77264 7.75290 0.040101 -0.013646 0.014418
9.29038 9.52654 8.28316 0.000533 -0.015444 -0.002574
10.71075 9.81954 9.10933 0.051001 0.024267 0.030295
14.66493 11.34920 4.65910 -0.046676 0.059985 -0.025390
13.86860 11.60890 6.09916 0.051523 0.078238 0.093038
19.42024 12.82013 8.49338 0.065253 0.049602 0.042508
20.59835 12.45523 7.22235 -0.003647 -0.012596 -0.019772
18.55168 12.48023 4.72502 -0.008713 0.014583 0.023100
16.74406 11.49794 8.66650 0.033427 0.002799 -0.074607
16.11531 10.77580 7.16166 -0.154750 0.054798 0.085064
16.19637 12.54955 7.32891 -0.077043 0.080817 0.001996
17.95656 16.52092 6.94300 0.012940 -0.027168 -0.004752
18.04794 15.62503 8.47470 0.009514 -0.009775 0.002895
17.01516 15.03341 7.16141 0.022923 -0.039016 -0.017808
19.52295 15.02996 4.48148 -0.004857 -0.014511 0.013590
20.84384 16.05469 7.64170 0.002968 -0.087771 -0.105742
19.55457 8.33576 5.18406 0.027350 -0.016015 -0.029049
20.38722 8.01012 7.46026 0.019365 -0.052082 -0.002927
15.99966 5.78383 6.06055 -0.014058 0.017480 0.020612
17.00637 7.27819 4.37299 -0.001203 0.039603 -0.011830
15.97318 8.28657 8.60731 0.030882 -0.018565 -0.004294
16.60535 5.91992 8.66735 0.042695 0.036846 0.006267
18.34873 8.67546 10.01671 0.005089 0.048961 0.028052
18.97181 7.12701 10.00298 -0.010349 0.007196 -0.000221
19.02523 5.37403 4.32546 -0.048801 -0.008335 0.049229
18.56185 4.38779 5.59955 0.001995 -0.017125 0.024194
-----------------------------------------------------------------------------------
total drift: 0.001801 -0.047803 0.010989
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4603037994 eV
energy without entropy= -383.5066834210 energy(sigma->0) = -383.47576367
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.494 0.013 2.179
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.672 1.495 0.013 2.180
5 0.673 1.509 0.017 2.199
6 0.671 1.503 0.017 2.191
7 0.667 0.962 0.335 1.965
8 0.673 0.959 0.318 1.950
9 0.678 0.961 0.267 1.906
10 0.680 0.986 0.238 1.905
11 0.679 0.982 0.235 1.897
12 0.667 0.964 0.337 1.968
13 0.672 0.959 0.319 1.950
14 0.673 0.966 0.275 1.914
15 0.678 0.978 0.234 1.891
16 0.680 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.954 0.010 4.206
20 1.245 2.945 0.011 4.201
21 1.243 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.943 0.010 4.199
25 0.973 2.195 0.006 3.174
26 0.963 2.235 0.014 3.212
27 0.969 2.226 0.014 3.210
28 0.974 2.192 0.006 3.172
29 0.963 2.243 0.014 3.220
30 0.963 2.232 0.014 3.209
31 0.159 0.002 0.000 0.161
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 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.156 0.006 0.000 0.162
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.166
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.160 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 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
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 0.154 0.006 0.000 0.160
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 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 0.166
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.78 3.03 91.93
total amount of memory used by VASP MPI-rank0 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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): 721.049
User time (sec): 625.228
System time (sec): 95.822
Elapsed time (sec): 720.784
Maximum memory used (kb): 1304768.
Average memory used (kb): N/A
Minor page faults: 394745
Major page faults: 0
Voluntary context switches: 13722