./iterations/neb0_image06_iter9_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 00:07:29
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 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.268 0.397 0.278- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.550 0.582 0.490- 55 1.09 56 1.09 57 1.10 12 1.85
6 0.595 0.776 0.486- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.269 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.169 0.535 0.246- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.449 0.474 0.361- 45 1.48 44 1.50 27 1.73 25 1.73
11 0.375 0.422 0.486- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.606 0.575 0.439- 22 1.64 21 1.66 5 1.85 4 1.87
13 0.642 0.726 0.441- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.635 0.423 0.434- 64 1.49 63 1.50 22 1.65 28 1.73
15 0.571 0.321 0.364- 65 1.49 66 1.49 30 1.72 28 1.76
16 0.565 0.367 0.558- 67 1.49 68 1.49 29 1.73 28 1.75
17 0.282 0.523 0.187- 33 0.98 7 1.65
18 0.310 0.510 0.356- 9 1.65 7 1.65
19 0.193 0.561 0.152- 40 0.97 8 1.67
20 0.134 0.596 0.273- 41 0.97 8 1.67
21 0.603 0.584 0.328- 54 0.98 12 1.66
22 0.625 0.500 0.462- 12 1.64 14 1.65
23 0.638 0.715 0.330- 61 0.97 13 1.68
24 0.690 0.767 0.457- 62 0.97 13 1.66
25 0.396 0.476 0.403- 10 1.73 9 1.75 11 1.76
26 0.346 0.460 0.571- 48 1.02 49 1.02 11 1.72
27 0.470 0.554 0.365- 51 1.02 50 1.02 10 1.73
28 0.590 0.370 0.453- 14 1.73 16 1.75 15 1.76
29 0.601 0.386 0.646- 69 1.02 70 1.02 16 1.73
30 0.606 0.258 0.327- 72 1.01 71 1.02 15 1.72
31 0.204 0.498 0.385- 1 1.10
32 0.223 0.578 0.351- 1 1.10
33 0.257 0.543 0.156- 17 0.98
34 0.262 0.374 0.344- 2 1.10
35 0.299 0.378 0.251- 2 1.10
36 0.241 0.380 0.233- 2 1.10
37 0.111 0.462 0.178- 3 1.10
38 0.122 0.438 0.290- 3 1.10
39 0.160 0.416 0.204- 3 1.10
40 0.175 0.584 0.108- 19 0.97
41 0.105 0.584 0.299- 20 0.97
42 0.377 0.559 0.271- 9 1.49
43 0.360 0.598 0.422- 9 1.49
44 0.474 0.423 0.414- 10 1.50
45 0.452 0.457 0.265- 10 1.48
46 0.344 0.373 0.445- 11 1.49
47 0.415 0.388 0.525- 11 1.49
48 0.315 0.476 0.560- 26 1.02
49 0.362 0.490 0.615- 26 1.02
50 0.495 0.569 0.322- 27 1.02
51 0.476 0.577 0.424- 27 1.02
52 0.641 0.641 0.559- 4 1.10
53 0.679 0.620 0.473- 4 1.10
54 0.615 0.626 0.307- 21 0.98
55 0.549 0.572 0.561- 5 1.09
56 0.529 0.544 0.458- 5 1.09
57 0.534 0.631 0.477- 5 1.10
58 0.594 0.827 0.456- 6 1.10
59 0.597 0.782 0.559- 6 1.10
60 0.563 0.752 0.471- 6 1.10
61 0.646 0.752 0.293- 23 0.97
62 0.690 0.802 0.501- 24 0.97
63 0.647 0.418 0.338- 14 1.50
64 0.675 0.402 0.489- 14 1.49
65 0.529 0.289 0.397- 15 1.49
66 0.562 0.364 0.284- 15 1.49
67 0.528 0.417 0.566- 16 1.49
68 0.548 0.298 0.571- 16 1.49
69 0.607 0.435 0.661- 29 1.02
70 0.628 0.357 0.659- 29 1.02
71 0.630 0.270 0.282- 30 1.02
72 0.615 0.221 0.368- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.215535540 0.526809570 0.326746980
0.267530380 0.396653250 0.277950580
0.137295120 0.455550420 0.228024060
0.644745760 0.639048610 0.485807930
0.549658440 0.581940110 0.489534360
0.594713840 0.776156380 0.485753090
0.269476040 0.489820010 0.285005770
0.168847650 0.535235380 0.245719110
0.360996390 0.539007420 0.361066620
0.449219310 0.473917620 0.360607640
0.375235140 0.422020680 0.485749030
0.605610160 0.575337780 0.438573500
0.642324870 0.725649020 0.441040260
0.635411750 0.422502590 0.434371310
0.570726800 0.320886500 0.364007540
0.565214920 0.367112910 0.558414590
0.282056580 0.522838880 0.187155090
0.309520120 0.510185150 0.355862990
0.193376630 0.561192270 0.151566770
0.133521230 0.596284860 0.272746600
0.602611390 0.583501490 0.328435000
0.624906600 0.500498690 0.462247720
0.638065550 0.714846090 0.330485350
0.689820940 0.767057180 0.456757070
0.395617650 0.476074310 0.402758750
0.346146580 0.459684830 0.570893960
0.469777600 0.554473470 0.364547270
0.590198510 0.370442000 0.452745080
0.600636820 0.385784960 0.645582900
0.605602960 0.258398450 0.326567740
0.203947890 0.498183700 0.385210650
0.223407600 0.577620170 0.350923490
0.256553140 0.543024510 0.156382240
0.262368710 0.373631580 0.343753640
0.299239360 0.377570220 0.251211300
0.240749820 0.379528930 0.233286560
0.110786190 0.461776890 0.177968370
0.121772390 0.437826160 0.290240710
0.159721400 0.415762970 0.204423330
0.174853100 0.584211150 0.108316040
0.105112710 0.584034850 0.298817840
0.377307500 0.558993190 0.271252030
0.359818950 0.597805910 0.422032970
0.474158410 0.422537240 0.414206040
0.452281720 0.456990890 0.264839600
0.343850830 0.372765880 0.445177340
0.414780490 0.387652210 0.524658040
0.314592150 0.476178400 0.559903600
0.362145540 0.490069630 0.614775630
0.494586890 0.569040100 0.322345590
0.475721320 0.576589710 0.424363360
0.640508540 0.640553560 0.558887350
0.678767090 0.620332030 0.473444040
0.615174500 0.625827360 0.306536860
0.548649040 0.571651020 0.560877850
0.528994870 0.543857260 0.457893880
0.534041490 0.630996390 0.476641840
0.593934090 0.826574640 0.456352230
0.596753800 0.781658570 0.558721570
0.562626140 0.752007610 0.470586050
0.646018000 0.752317080 0.292585700
0.690248820 0.802080800 0.501310050
0.647006440 0.417556170 0.337586400
0.674658940 0.402276480 0.489208040
0.528842650 0.289248010 0.396881580
0.562410770 0.364066100 0.284488700
0.528273520 0.416505540 0.565576010
0.548265490 0.297571650 0.570867020
0.607258530 0.434554780 0.661045120
0.627831400 0.356629600 0.659233620
0.630163740 0.269562380 0.282473370
0.615092650 0.220770760 0.367797810
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)
0.21553554 0.52680957 0.32674698
0.26753038 0.39665325 0.27795058
0.13729512 0.45555042 0.22802406
0.64474576 0.63904861 0.48580793
0.54965844 0.58194011 0.48953436
0.59471384 0.77615638 0.48575309
0.26947604 0.48982001 0.28500577
0.16884765 0.53523538 0.24571911
0.36099639 0.53900742 0.36106662
0.44921931 0.47391762 0.36060764
0.37523514 0.42202068 0.48574903
0.60561016 0.57533778 0.43857350
0.64232487 0.72564902 0.44104026
0.63541175 0.42250259 0.43437131
0.57072680 0.32088650 0.36400754
0.56521492 0.36711291 0.55841459
0.28205658 0.52283888 0.18715509
0.30952012 0.51018515 0.35586299
0.19337663 0.56119227 0.15156677
0.13352123 0.59628486 0.27274660
0.60261139 0.58350149 0.32843500
0.62490660 0.50049869 0.46224772
0.63806555 0.71484609 0.33048535
0.68982094 0.76705718 0.45675707
0.39561765 0.47607431 0.40275875
0.34614658 0.45968483 0.57089396
0.46977760 0.55447347 0.36454727
0.59019851 0.37044200 0.45274508
0.60063682 0.38578496 0.64558290
0.60560296 0.25839845 0.32656774
0.20394789 0.49818370 0.38521065
0.22340760 0.57762017 0.35092349
0.25655314 0.54302451 0.15638224
0.26236871 0.37363158 0.34375364
0.29923936 0.37757022 0.25121130
0.24074982 0.37952893 0.23328656
0.11078619 0.46177689 0.17796837
0.12177239 0.43782616 0.29024071
0.15972140 0.41576297 0.20442333
0.17485310 0.58421115 0.10831604
0.10511271 0.58403485 0.29881784
0.37730750 0.55899319 0.27125203
0.35981895 0.59780591 0.42203297
0.47415841 0.42253724 0.41420604
0.45228172 0.45699089 0.26483960
0.34385083 0.37276588 0.44517734
0.41478049 0.38765221 0.52465804
0.31459215 0.47617840 0.55990360
0.36214554 0.49006963 0.61477563
0.49458689 0.56904010 0.32234559
0.47572132 0.57658971 0.42436336
0.64050854 0.64055356 0.55888735
0.67876709 0.62033203 0.47344404
0.61517450 0.62582736 0.30653686
0.54864904 0.57165102 0.56087785
0.52899487 0.54385726 0.45789388
0.53404149 0.63099639 0.47664184
0.59393409 0.82657464 0.45635223
0.59675380 0.78165857 0.55872157
0.56262614 0.75200761 0.47058605
0.64601800 0.75231708 0.29258570
0.69024882 0.80208080 0.50131005
0.64700644 0.41755617 0.33758640
0.67465894 0.40227648 0.48920804
0.52884265 0.28924801 0.39688158
0.56241077 0.36406610 0.28448870
0.52827352 0.41650554 0.56557601
0.54826549 0.29757165 0.57086702
0.60725853 0.43455478 0.66104512
0.62783140 0.35662960 0.65923362
0.63016374 0.26956238 0.28247337
0.61509265 0.22077076 0.36779781
position of ions in cartesian coordinates (Angst):
6.46606620 10.53619140 4.90120470
8.02591140 7.93306500 4.16925870
4.11885360 9.11100840 3.42036090
19.34237280 12.78097220 7.28711895
16.48975320 11.63880220 7.34301540
17.84141520 15.52312760 7.28629635
8.08428120 9.79640020 4.27508655
5.06542950 10.70470760 3.68578665
10.82989170 10.78014840 5.41599930
13.47657930 9.47835240 5.40911460
11.25705420 8.44041360 7.28623545
18.16830480 11.50675560 6.57860250
19.26974610 14.51298040 6.61560390
19.06235250 8.45005180 6.51556965
17.12180400 6.41773000 5.46011310
16.95644760 7.34225820 8.37621885
8.46169740 10.45677760 2.80732635
9.28560360 10.20370300 5.33794485
5.80129890 11.22384540 2.27350155
4.00563690 11.92569720 4.09119900
18.07834170 11.67002980 4.92652500
18.74719800 10.00997380 6.93371580
19.14196650 14.29692180 4.95728025
20.69462820 15.34114360 6.85135605
11.86852950 9.52148620 6.04138125
10.38439740 9.19369660 8.56340940
14.09332800 11.08946940 5.46820905
17.70595530 7.40884000 6.79117620
18.01910460 7.71569920 9.68374350
18.16808880 5.16796900 4.89851610
6.11843670 9.96367400 5.77815975
6.70222800 11.55240340 5.26385235
7.69659420 10.86049020 2.34573360
7.87106130 7.47263160 5.15630460
8.97718080 7.55140440 3.76816950
7.22249460 7.59057860 3.49929840
3.32358570 9.23553780 2.66952555
3.65317170 8.75652320 4.35361065
4.79164200 8.31525940 3.06634995
5.24559300 11.68422300 1.62474060
3.15338130 11.68069700 4.48226760
11.31922500 11.17986380 4.06878045
10.79456850 11.95611820 6.33049455
14.22475230 8.45074480 6.21309060
13.56845160 9.13981780 3.97259400
10.31552490 7.45531760 6.67766010
12.44341470 7.75304420 7.86987060
9.43776450 9.52356800 8.39855400
10.86436620 9.80139260 9.22163445
14.83760670 11.38080200 4.83518385
14.27163960 11.53179420 6.36545040
19.21525620 12.81107120 8.38331025
20.36301270 12.40664060 7.10166060
18.45523500 12.51654720 4.59805290
16.45947120 11.43302040 8.41316775
15.86984610 10.87714520 6.86840820
16.02124470 12.61992780 7.14962760
17.81802270 16.53149280 6.84528345
17.90261400 15.63317140 8.38082355
16.87878420 15.04015220 7.05879075
19.38054000 15.04634160 4.38878550
20.70746460 16.04161600 7.51965075
19.41019320 8.35112340 5.06379600
20.23976820 8.04552960 7.33812060
15.86527950 5.78496020 5.95322370
16.87232310 7.28132200 4.26733050
15.84820560 8.33011080 8.48364015
16.44796470 5.95143300 8.56300530
18.21775590 8.69109560 9.91567680
18.83494200 7.13259200 9.88850430
18.90491220 5.39124760 4.23710055
18.45277950 4.41541520 5.51696715
--------------------------------------------------------------------------------------------------------
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 563025. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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 2395
Maximum index for augmentation-charges 1422 (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) : 0.1451681E+04 (-0.4422934E+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 = 14861.92836009
-Hartree energ DENC = -20376.97779317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30762500
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00305447
eigenvalues EBANDS = -1103.42438296
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.68070668 eV
energy without entropy = 1451.68376115 energy(sigma->0) = 1451.68172484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223734E+04 (-0.1147622E+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 = 14861.92836009
-Hartree energ DENC = -20376.97779317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30762500
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05466158
eigenvalues EBANDS = -2327.21615765
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.94664804 eV
energy without entropy = 227.89198646 energy(sigma->0) = 227.92842751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5933593E+03 (-0.5900503E+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 = 14861.92836009
-Hartree energ DENC = -20376.97779317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30762500
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03392340
eigenvalues EBANDS = -2920.55474618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.41267867 eV
energy without entropy = -365.44660207 energy(sigma->0) = -365.42398647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6783891E+02 (-0.6758631E+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 = 14861.92836009
-Hartree energ DENC = -20376.97779317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30762500
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03986972
eigenvalues EBANDS = -2988.39960601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.25159218 eV
energy without entropy = -433.29146190 energy(sigma->0) = -433.26488209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1483188E+01 (-0.1480737E+01)
number of electron 184.0000034 magnetization
augmentation part 8.2883440 magnetization
Broyden mixing:
rms(total) = 0.42691E+01 rms(broyden)= 0.42667E+01
rms(prec ) = 0.44289E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -20376.97779317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30762500
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04025199
eigenvalues EBANDS = -2989.88317587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.73477977 eV
energy without entropy = -434.77503177 energy(sigma->0) = -434.74819711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4589270E+02 (-0.1484619E+02)
number of electron 184.0000018 magnetization
augmentation part 6.3905134 magnetization
Broyden mixing:
rms(total) = 0.20839E+01 rms(broyden)= 0.20832E+01
rms(prec ) = 0.21223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -20805.60871568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.56832892
PAW double counting = 10141.74974829 -9996.26866946
entropy T*S EENTRO = 0.05387226
eigenvalues EBANDS = -2535.50670972
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.84207970 eV
energy without entropy = -388.89595196 energy(sigma->0) = -388.86003712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3448011E+01 (-0.1331615E+01)
number of electron 184.0000018 magnetization
augmentation part 6.1017368 magnetization
Broyden mixing:
rms(total) = 0.10414E+01 rms(broyden)= 0.10411E+01
rms(prec ) = 0.10666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
1.2872 1.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -20948.67033321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.73500185
PAW double counting = 15059.54977837 -14914.79202881
entropy T*S EENTRO = 0.03884988
eigenvalues EBANDS = -2396.42540224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.39406848 eV
energy without entropy = -385.43291836 energy(sigma->0) = -385.40701844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1448354E+01 (-0.2178179E+00)
number of electron 184.0000019 magnetization
augmentation part 6.1944534 magnetization
Broyden mixing:
rms(total) = 0.43741E+00 rms(broyden)= 0.43733E+00
rms(prec ) = 0.45730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4560
2.2336 1.0672 1.0672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -21022.54134975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.72477020
PAW double counting = 17300.69199050 -17156.15154707
entropy T*S EENTRO = 0.04335102
eigenvalues EBANDS = -2324.88299468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.94571409 eV
energy without entropy = -383.98906511 energy(sigma->0) = -383.96016443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5443677E+00 (-0.1563437E+00)
number of electron 184.0000019 magnetization
augmentation part 6.1745013 magnetization
Broyden mixing:
rms(total) = 0.13603E+00 rms(broyden)= 0.13584E+00
rms(prec ) = 0.15474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3079
2.3078 1.0466 1.0466 0.8306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -21103.92043107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.73520678
PAW double counting = 18945.69387191 -18801.44896882
entropy T*S EENTRO = 0.04001933
eigenvalues EBANDS = -2246.67111022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40134640 eV
energy without entropy = -383.44136573 energy(sigma->0) = -383.41468618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6644556E-01 (-0.4129462E-01)
number of electron 184.0000020 magnetization
augmentation part 6.1576088 magnetization
Broyden mixing:
rms(total) = 0.10669E+00 rms(broyden)= 0.10652E+00
rms(prec ) = 0.12285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1748
2.2861 1.1848 0.8544 0.8544 0.6941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -21123.56178477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35694068
PAW double counting = 19081.52738765 -18937.27185913
entropy T*S EENTRO = 0.03731456
eigenvalues EBANDS = -2227.59296553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33490084 eV
energy without entropy = -383.37221541 energy(sigma->0) = -383.34733903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2922824E-01 (-0.7545451E-02)
number of electron 184.0000019 magnetization
augmentation part 6.1583820 magnetization
Broyden mixing:
rms(total) = 0.69186E-01 rms(broyden)= 0.69073E-01
rms(prec ) = 0.85825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1663
2.2843 1.3053 1.0151 1.0151 0.9027 0.4751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -21132.21499735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49219169
PAW double counting = 19075.96157757 -18931.67079074
entropy T*S EENTRO = 0.04423268
eigenvalues EBANDS = -2219.08795214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30567260 eV
energy without entropy = -383.34990528 energy(sigma->0) = -383.32041683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2205549E-01 (-0.3914031E-02)
number of electron 184.0000019 magnetization
augmentation part 6.1572997 magnetization
Broyden mixing:
rms(total) = 0.65923E-01 rms(broyden)= 0.65795E-01
rms(prec ) = 0.80625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
2.0770 2.0770 1.1090 1.1090 0.7464 0.6796 0.3832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -21145.58418651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74174815
PAW double counting = 19084.62292268 -18940.29179925
entropy T*S EENTRO = 0.04930631
eigenvalues EBANDS = -2205.99167417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28361711 eV
energy without entropy = -383.33292342 energy(sigma->0) = -383.30005254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.2077186E-01 (-0.6897568E-02)
number of electron 184.0000019 magnetization
augmentation part 6.1559776 magnetization
Broyden mixing:
rms(total) = 0.47978E-01 rms(broyden)= 0.47793E-01
rms(prec ) = 0.60270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
2.2316 2.2316 1.1096 1.1096 0.8090 0.8090 0.5854 0.3190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -21162.32513037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00546478
PAW double counting = 19063.26947553 -18918.88880645
entropy T*S EENTRO = 0.05137240
eigenvalues EBANDS = -2189.54528684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26284525 eV
energy without entropy = -383.31421765 energy(sigma->0) = -383.27996938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5130678E-02 (-0.1733575E-02)
number of electron 184.0000019 magnetization
augmentation part 6.1532178 magnetization
Broyden mixing:
rms(total) = 0.44632E-01 rms(broyden)= 0.44552E-01
rms(prec ) = 0.53342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1443
2.3737 2.3737 1.0677 1.0677 1.0234 1.0234 0.5200 0.5200 0.3289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -21172.45756134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16872357
PAW double counting = 19057.25400597 -18912.85758568
entropy T*S EENTRO = 0.04888302
eigenvalues EBANDS = -2179.58424580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25771457 eV
energy without entropy = -383.30659760 energy(sigma->0) = -383.27400891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.1931670E-02 (-0.2229319E-02)
number of electron 184.0000019 magnetization
augmentation part 6.1511971 magnetization
Broyden mixing:
rms(total) = 0.43665E-01 rms(broyden)= 0.43534E-01
rms(prec ) = 0.52734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1667
2.6142 2.6142 1.1238 1.1238 1.0456 1.0456 0.6984 0.6984 0.4077 0.2950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -21179.91079737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26225851
PAW double counting = 19040.50320200 -18896.09444227
entropy T*S EENTRO = 0.05213524
eigenvalues EBANDS = -2172.24206804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25964624 eV
energy without entropy = -383.31178148 energy(sigma->0) = -383.27702466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1031303E-02 (-0.2899776E-02)
number of electron 184.0000019 magnetization
augmentation part 6.1503547 magnetization
Broyden mixing:
rms(total) = 0.29261E-01 rms(broyden)= 0.29129E-01
rms(prec ) = 0.34823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1904
3.3269 2.5220 1.1756 1.1756 1.0257 0.9439 0.9439 0.6405 0.6405 0.4045
0.2958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -21191.90415650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41350083
PAW double counting = 19022.66059527 -18878.23444566
entropy T*S EENTRO = 0.05152947
eigenvalues EBANDS = -2160.41776665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26067755 eV
energy without entropy = -383.31220702 energy(sigma->0) = -383.27785404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3187504E-02 (-0.1065491E-02)
number of electron 184.0000019 magnetization
augmentation part 6.1493693 magnetization
Broyden mixing:
rms(total) = 0.23460E-01 rms(broyden)= 0.23349E-01
rms(prec ) = 0.28089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1752
3.4090 2.4728 0.9857 0.9857 1.2159 1.2159 1.1489 0.8506 0.5587 0.5587
0.4008 0.2994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -21199.64715440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49948175
PAW double counting = 19011.48280540 -18867.04648244
entropy T*S EENTRO = 0.04907578
eigenvalues EBANDS = -2152.77165683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26386505 eV
energy without entropy = -383.31294083 energy(sigma->0) = -383.28022364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7801361E-02 (-0.4356428E-03)
number of electron 184.0000019 magnetization
augmentation part 6.1500780 magnetization
Broyden mixing:
rms(total) = 0.18828E-01 rms(broyden)= 0.18748E-01
rms(prec ) = 0.22118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2295
3.9529 2.4651 1.3776 1.3776 1.1156 1.1156 0.9989 0.9989 0.7674 0.5634
0.5634 0.3882 0.2991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -21204.04227610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52956953
PAW double counting = 19011.62743370 -18867.19220949
entropy T*S EENTRO = 0.05042964
eigenvalues EBANDS = -2148.41467939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27166641 eV
energy without entropy = -383.32209605 energy(sigma->0) = -383.28847629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1075168E-01 (-0.2067448E-03)
number of electron 184.0000019 magnetization
augmentation part 6.1497206 magnetization
Broyden mixing:
rms(total) = 0.75460E-02 rms(broyden)= 0.75252E-02
rms(prec ) = 0.95205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3578
5.2962 2.5407 2.3732 1.1801 1.1378 1.1378 0.9485 0.9485 0.8777 0.7711
0.5539 0.5539 0.3909 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -21211.57294531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56753718
PAW double counting = 19004.08170591 -18859.64178276
entropy T*S EENTRO = 0.04980791
eigenvalues EBANDS = -2140.93680672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28241809 eV
energy without entropy = -383.33222600 energy(sigma->0) = -383.29902073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7641400E-02 (-0.1463172E-03)
number of electron 184.0000019 magnetization
augmentation part 6.1495965 magnetization
Broyden mixing:
rms(total) = 0.63044E-02 rms(broyden)= 0.62920E-02
rms(prec ) = 0.73714E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3533
5.6717 2.4853 2.4853 1.1472 1.1370 1.1370 0.9291 0.9291 0.9224 0.9224
0.7297 0.5567 0.5567 0.3906 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -21215.97715504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58600813
PAW double counting = 19000.62369617 -18856.18266672
entropy T*S EENTRO = 0.05010475
eigenvalues EBANDS = -2136.56011248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29005949 eV
energy without entropy = -383.34016425 energy(sigma->0) = -383.30676108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3891213E-02 (-0.4628972E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1495164 magnetization
Broyden mixing:
rms(total) = 0.39013E-02 rms(broyden)= 0.38910E-02
rms(prec ) = 0.47469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3897
6.0084 2.6614 2.5761 1.2807 1.2807 0.9533 0.9533 1.0911 1.0503 1.0503
0.7617 0.7617 0.5583 0.5583 0.3906 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -21216.73069643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58354530
PAW double counting = 19002.19941831 -18857.75836025
entropy T*S EENTRO = 0.04987905
eigenvalues EBANDS = -2135.80780237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29395071 eV
energy without entropy = -383.34382976 energy(sigma->0) = -383.31057706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5032596E-02 (-0.2164070E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1491957 magnetization
Broyden mixing:
rms(total) = 0.25421E-02 rms(broyden)= 0.25410E-02
rms(prec ) = 0.32215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4563
6.7252 3.1723 2.3385 1.8664 1.3014 1.3014 0.9451 0.9451 0.9176 0.9176
0.8861 0.8861 0.7477 0.5588 0.5588 0.3906 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -21217.58403088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58006264
PAW double counting = 19008.16474446 -18863.72434794
entropy T*S EENTRO = 0.04989443
eigenvalues EBANDS = -2134.95537170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29898330 eV
energy without entropy = -383.34887773 energy(sigma->0) = -383.31561478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4217035E-02 (-0.2301188E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1491608 magnetization
Broyden mixing:
rms(total) = 0.20436E-02 rms(broyden)= 0.20375E-02
rms(prec ) = 0.24105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5065
7.1721 3.5093 2.3326 2.3326 1.1953 1.1953 1.1448 1.1448 0.9494 0.9494
1.0623 0.7889 0.7889 0.7435 0.5592 0.5592 0.3906 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -21218.16716198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57019672
PAW double counting = 19009.80982261 -18865.36837637
entropy T*S EENTRO = 0.04972610
eigenvalues EBANDS = -2134.36747311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30320034 eV
energy without entropy = -383.35292644 energy(sigma->0) = -383.31977570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2080187E-02 (-0.9423806E-05)
number of electron 184.0000019 magnetization
augmentation part 6.1492426 magnetization
Broyden mixing:
rms(total) = 0.12123E-02 rms(broyden)= 0.12070E-02
rms(prec ) = 0.14437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5401
7.4635 3.8566 2.4041 2.4041 1.3380 1.3380 0.9418 0.9418 1.1538 1.1538
0.9467 0.9467 0.8732 0.8732 0.8188 0.5592 0.5592 0.3906 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -21218.39756346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56617680
PAW double counting = 19009.60320951 -18865.16125318
entropy T*S EENTRO = 0.04984458
eigenvalues EBANDS = -2134.13576045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30528052 eV
energy without entropy = -383.35512510 energy(sigma->0) = -383.32189538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1226662E-02 (-0.5442669E-05)
number of electron 184.0000019 magnetization
augmentation part 6.1491530 magnetization
Broyden mixing:
rms(total) = 0.11893E-02 rms(broyden)= 0.11871E-02
rms(prec ) = 0.13484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5935
7.9236 4.4349 2.5169 2.5169 1.4798 1.4798 1.2418 1.2418 0.9421 0.9421
1.0195 1.0195 0.8753 0.8753 0.7764 0.7764 0.5591 0.5591 0.3906 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -21218.53246749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56509565
PAW double counting = 19009.63213935 -18865.19048018
entropy T*S EENTRO = 0.04982423
eigenvalues EBANDS = -2134.00068444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30650718 eV
energy without entropy = -383.35633142 energy(sigma->0) = -383.32311526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5797387E-03 (-0.2080122E-05)
number of electron 184.0000019 magnetization
augmentation part 6.1491115 magnetization
Broyden mixing:
rms(total) = 0.45663E-03 rms(broyden)= 0.45410E-03
rms(prec ) = 0.55281E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6148
8.1235 4.8684 2.5328 2.5328 1.8337 1.1985 1.1985 1.3349 0.9489 0.9489
1.1201 1.0412 1.0412 0.8992 0.8992 0.7906 0.7906 0.5591 0.5591 0.3906
0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -21218.59267527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56438920
PAW double counting = 19009.94369405 -18865.50222248
entropy T*S EENTRO = 0.04981111
eigenvalues EBANDS = -2133.94014921
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30708692 eV
energy without entropy = -383.35689803 energy(sigma->0) = -383.32369063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2705814E-03 (-0.7318188E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1491228 magnetization
Broyden mixing:
rms(total) = 0.36338E-03 rms(broyden)= 0.36168E-03
rms(prec ) = 0.43200E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6341
8.2871 4.9662 2.6826 2.6826 1.9699 1.4076 1.4076 0.9451 0.9451 1.2038
1.2038 1.0945 1.0945 0.8784 0.8784 0.9004 0.7977 0.7977 0.5591 0.5591
0.3906 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -21218.62439624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56401102
PAW double counting = 19009.62308155 -18865.18158821
entropy T*S EENTRO = 0.04983380
eigenvalues EBANDS = -2133.90836511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30735750 eV
energy without entropy = -383.35719130 energy(sigma->0) = -383.32396877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1737813E-03 (-0.5634371E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1491701 magnetization
Broyden mixing:
rms(total) = 0.19699E-03 rms(broyden)= 0.19669E-03
rms(prec ) = 0.24249E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6809
8.4450 5.5294 2.7930 2.7930 2.1676 2.1676 1.2296 1.1860 1.1860 1.1214
1.1214 0.9492 0.9492 0.9021 0.9021 0.9137 0.9137 0.7914 0.7914 0.5591
0.5591 0.3906 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -21218.63453506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56360392
PAW double counting = 19009.14429104 -18864.70264478
entropy T*S EENTRO = 0.04982412
eigenvalues EBANDS = -2133.89813620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30753129 eV
energy without entropy = -383.35735540 energy(sigma->0) = -383.32413933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9766978E-04 (-0.3309325E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1491739 magnetization
Broyden mixing:
rms(total) = 0.18942E-03 rms(broyden)= 0.18931E-03
rms(prec ) = 0.21475E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6965
8.5455 5.8538 3.4254 2.5325 2.1055 2.1055 1.2297 1.2297 1.1941 1.1941
1.2068 1.2068 0.9450 0.9450 0.8831 0.8831 0.8998 0.8998 0.8204 0.8012
0.5591 0.5591 0.3906 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -21218.64918286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56369480
PAW double counting = 19009.28698954 -18864.84542329
entropy T*S EENTRO = 0.04982723
eigenvalues EBANDS = -2133.88360006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30762896 eV
energy without entropy = -383.35745619 energy(sigma->0) = -383.32423803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3451252E-04 (-0.1813068E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1491427 magnetization
Broyden mixing:
rms(total) = 0.13989E-03 rms(broyden)= 0.13957E-03
rms(prec ) = 0.15745E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6807
8.6231 5.9774 3.5009 2.3878 2.3392 1.5383 1.5383 1.4399 1.2555 1.2555
0.9467 0.9467 1.1331 1.1331 0.2992 0.3906 0.5591 0.5591 0.8958 0.8958
0.9798 0.9798 0.8379 0.8026 0.8026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -21218.66242855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56399708
PAW double counting = 19009.34400222 -18864.90252092
entropy T*S EENTRO = 0.04981722
eigenvalues EBANDS = -2133.87059620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30766347 eV
energy without entropy = -383.35748068 energy(sigma->0) = -383.32426921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1609064E-04 (-0.8915306E-07)
number of electron 184.0000019 magnetization
augmentation part 6.1491361 magnetization
Broyden mixing:
rms(total) = 0.96929E-04 rms(broyden)= 0.96710E-04
rms(prec ) = 0.10922E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6922
8.6698 6.1606 3.6688 2.3616 2.3616 1.7980 1.7980 1.1819 1.1819 1.3367
1.3367 0.9454 0.9454 1.1123 1.1123 0.2992 0.3906 0.5591 0.5591 0.8902
0.8902 1.0728 0.8891 0.8891 0.7931 0.7931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -21218.66794260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56403725
PAW double counting = 19009.33897010 -18864.89750321
entropy T*S EENTRO = 0.04982559
eigenvalues EBANDS = -2133.86513237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30767956 eV
energy without entropy = -383.35750515 energy(sigma->0) = -383.32428809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1140990E-04 (-0.4202283E-07)
number of electron 184.0000019 magnetization
augmentation part 6.1491325 magnetization
Broyden mixing:
rms(total) = 0.85620E-04 rms(broyden)= 0.85539E-04
rms(prec ) = 0.96277E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7456
8.7967 6.5399 4.1942 2.5777 2.5777 1.9377 1.9377 1.3505 1.3505 1.2599
1.2599 1.2660 0.9467 0.9467 1.1326 1.1326 0.2992 0.3906 0.5591 0.5591
0.8926 0.8926 0.9582 0.9582 0.8028 0.8028 0.8096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -21218.67139062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56403703
PAW double counting = 19009.29721350 -18864.85573546
entropy T*S EENTRO = 0.04982401
eigenvalues EBANDS = -2133.86170512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30769097 eV
energy without entropy = -383.35751498 energy(sigma->0) = -383.32429897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1353532E-04 (-0.5818392E-07)
number of electron 184.0000019 magnetization
augmentation part 6.1491466 magnetization
Broyden mixing:
rms(total) = 0.68943E-04 rms(broyden)= 0.68869E-04
rms(prec ) = 0.74089E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7488
8.8324 6.8473 4.4012 2.7684 2.5535 2.1186 2.1186 1.2285 1.2285 1.2318
1.2318 0.9460 0.9460 1.2023 1.2023 1.1593 1.1593 0.8914 0.8914 0.2992
0.3906 0.5591 0.5591 0.8949 0.8949 0.8267 0.7912 0.7912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -21218.67457679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56390148
PAW double counting = 19009.24121319 -18864.79970169
entropy T*S EENTRO = 0.04982288
eigenvalues EBANDS = -2133.85842926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30770450 eV
energy without entropy = -383.35752738 energy(sigma->0) = -383.32431213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3858418E-05 (-0.1686827E-07)
number of electron 184.0000019 magnetization
augmentation part 6.1491466 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14861.92836009
-Hartree energ DENC = -21218.67623959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56393890
PAW double counting = 19009.29257684 -18864.85107179
entropy T*S EENTRO = 0.04982536
eigenvalues EBANDS = -2133.85680377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30770836 eV
energy without entropy = -383.35753372 energy(sigma->0) = -383.32431681
--------------------------------------------------------------------------------------------------------
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 -57.5716 2 -57.4097 3 -57.9607 4 -57.6427 5 -57.5440
6 -58.0292 7 -93.0525 8 -93.5105 9 -93.0254 10 -92.7477
11 -92.7502 12 -93.1777 13 -93.5873 14 -93.1371 15 -92.8137
16 -92.7858 17 -79.3508 18 -79.6869 19 -80.4249 20 -80.2380
21 -79.5473 22 -79.8325 23 -80.5083 24 -80.3110 25 -71.9686
26 -72.1900 27 -72.2301 28 -71.9326 29 -72.1651 30 -72.3002
31 -41.6896 32 -41.5962 33 -43.3943 34 -41.2065 35 -41.1625
36 -41.2676 37 -41.7596 38 -41.7933 39 -41.7275 40 -44.7454
41 -44.6806 42 -39.7251 43 -39.7202 44 -39.7002 45 -39.7942
46 -39.6849 47 -39.7753 48 -42.9117 49 -42.9269 50 -42.8780
51 -42.9886 52 -41.7830 53 -41.7020 54 -43.5415 55 -41.5153
56 -41.4990 57 -41.5509 58 -41.8230 59 -41.8499 60 -41.7965
61 -44.8271 62 -44.7634 63 -39.9181 64 -39.8256 65 -39.8340
66 -39.7943 67 -39.7586 68 -39.7888 69 -42.8554 70 -42.8478
71 -43.0444 72 -43.0640
E-fermi : -5.1775 XC(G=0): -1.0244 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0737 2.00000
2 -25.0014 2.00000
3 -24.5317 2.00000
4 -24.4434 2.00000
5 -24.1766 2.00000
6 -24.0413 2.00000
7 -23.6660 2.00000
8 -23.5094 2.00000
9 -20.5782 2.00000
10 -20.5163 2.00000
11 -20.3435 2.00000
12 -20.2965 2.00000
13 -19.5706 2.00000
14 -19.5508 2.00000
15 -17.3274 2.00000
16 -17.2195 2.00000
17 -16.8864 2.00000
18 -16.6901 2.00000
19 -16.4777 2.00000
20 -16.2637 2.00000
21 -13.7352 2.00000
22 -13.5869 2.00000
23 -13.3902 2.00000
24 -13.2214 2.00000
25 -12.8323 2.00000
26 -12.7574 2.00000
27 -12.5800 2.00000
28 -12.5078 2.00000
29 -12.2722 2.00000
30 -12.1315 2.00000
31 -11.7082 2.00000
32 -11.6141 2.00000
33 -11.4551 2.00000
34 -11.3285 2.00000
35 -11.2504 2.00000
36 -11.2265 2.00000
37 -10.5772 2.00000
38 -10.5249 2.00000
39 -10.2623 2.00000
40 -10.1698 2.00000
41 -10.0494 2.00000
42 -9.9165 2.00000
43 -9.8675 2.00000
44 -9.7787 2.00000
45 -9.6733 2.00000
46 -9.6667 2.00000
47 -9.5846 2.00000
48 -9.5426 2.00000
49 -9.4407 2.00000
50 -9.4041 2.00000
51 -9.3298 2.00000
52 -9.2459 2.00000
53 -9.1621 2.00000
54 -9.0925 2.00000
55 -9.0688 2.00000
56 -8.9268 2.00000
57 -8.8319 2.00000
58 -8.7028 2.00000
59 -8.6452 2.00000
60 -8.6308 2.00000
61 -8.4873 2.00000
62 -8.4503 2.00000
63 -8.2131 2.00000
64 -8.1663 2.00000
65 -8.1233 2.00000
66 -8.0585 2.00000
67 -7.9216 2.00000
68 -7.9140 2.00000
69 -7.8599 2.00000
70 -7.7797 2.00000
71 -7.5469 2.00000
72 -7.4589 2.00000
73 -7.4456 2.00000
74 -7.3429 2.00000
75 -7.2044 2.00000
76 -7.1185 2.00000
77 -7.0488 2.00000
78 -7.0184 2.00000
79 -6.8858 2.00000
80 -6.8354 2.00000
81 -6.7976 2.00000
82 -6.7206 2.00000
83 -6.7138 2.00000
84 -6.5453 2.00000
85 -6.1265 2.00000
86 -6.0595 2.00000
87 -5.9321 2.00000
88 -5.8777 2.00001
89 -5.3852 2.05742
90 -5.3724 2.04456
91 -5.3464 2.00128
92 -5.3112 1.89673
93 -0.8329 -0.00000
94 -0.7567 -0.00000
95 -0.3849 -0.00000
96 -0.2889 -0.00000
97 -0.1883 -0.00000
98 -0.1054 -0.00000
99 -0.0397 -0.00000
100 0.0094 -0.00000
101 0.1585 0.00000
102 0.2600 0.00000
103 0.2845 0.00000
104 0.3498 0.00000
105 0.3921 0.00000
106 0.4130 0.00000
107 0.5258 0.00000
108 0.5510 0.00000
109 0.5781 0.00000
110 0.6233 0.00000
111 0.6674 0.00000
112 0.6780 0.00000
113 0.6906 0.00000
114 0.7134 0.00000
115 0.7580 0.00000
116 0.7958 0.00000
117 0.8121 0.00000
118 0.8273 0.00000
119 0.8500 0.00000
120 0.8668 0.00000
121 0.9153 0.00000
122 0.9261 0.00000
123 0.9546 0.00000
124 1.0609 0.00000
125 1.0842 0.00000
126 1.0851 0.00000
127 1.1018 0.00000
128 1.1279 0.00000
129 1.1550 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.535 17.998 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.005 8.445 -0.003 0.005 -18.660 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.651 0.003
0.003 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.638
total augmentation occupancy for first ion, spin component: 1
7.242 -3.067 0.101 0.204 -0.039 0.015 0.032 -0.006
-3.067 1.327 -0.076 -0.161 0.037 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.006
0.204 -0.161 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.039 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4936.07058 4300.71523 5625.12984 685.64055 -461.59311 1298.41888
Hartree 6893.96461 6437.51293 7887.19701 586.44432 -390.91371 1251.34930
E(xc) -724.09429 -724.47062 -724.26300 0.28028 -0.30534 0.01914
Local -13820.05091-12727.81237-15481.15327 -1264.59685 830.95529 -2552.03538
n-local -64.98296 -62.77756 -64.60965 -0.53801 -0.12301 -2.26480
augment 10.87269 10.18374 10.07147 -0.33499 1.43634 0.00304
Kinetic 2747.28653 2743.38390 2724.95704 -6.19716 21.04919 5.02519
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.1710138 -10.5019962 -9.9078130 0.6981478 0.5056586 0.5153626
in kB -1.4546014 -1.8695623 -1.7637859 0.1242841 0.0900172 0.0917447
external PRESSURE = -1.6959832 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
-----------------------------------------------------------------------------------------------
0.101E+03 -.310E+02 -.107E+03 -.997E+02 0.296E+02 0.103E+03 -.113E+01 0.135E+01 0.329E+01 0.441E-06 -.192E-04 0.217E-05
0.600E+02 0.183E+03 0.281E+02 -.596E+02 -.180E+03 -.278E+02 -.316E+00 -.305E+01 -.260E+00 0.432E-04 -.318E-05 -.151E-04
0.156E+03 0.112E+03 0.249E+02 -.154E+03 -.109E+03 -.247E+02 -.164E+01 -.259E+01 -.254E+00 0.355E-04 0.317E-04 0.119E-04
-.135E+03 -.327E+02 -.105E+03 0.132E+03 0.329E+02 0.102E+03 0.281E+01 -.129E+00 0.259E+01 -.723E-04 -.201E-04 -.393E-04
0.586E+02 -.701E+02 -.104E+03 -.556E+02 0.698E+02 0.103E+03 -.310E+01 0.544E+00 0.104E+01 -.155E-03 -.489E-04 -.156E-03
0.511E+02 -.153E+03 -.631E+02 -.489E+02 0.151E+03 0.618E+02 -.222E+01 0.164E+01 0.125E+01 -.167E-04 -.116E-03 0.397E-04
0.868E+02 0.549E+02 -.134E+01 -.890E+02 -.567E+02 -.291E+00 0.220E+01 0.183E+01 0.164E+01 -.895E-06 -.231E-04 -.415E-04
0.119E+03 0.234E+02 -.214E+02 -.119E+03 -.262E+02 0.231E+02 0.175E+00 0.283E+01 -.164E+01 0.140E-04 -.811E-04 -.435E-05
-.169E+02 -.160E+03 0.263E+02 0.185E+02 0.162E+03 -.276E+02 -.159E+01 -.245E+01 0.126E+01 0.340E-03 0.860E-05 -.393E-04
-.396E+02 0.101E+03 0.783E+02 0.410E+02 -.101E+03 -.794E+02 -.113E+01 0.505E+00 0.114E+01 0.114E-03 0.356E-03 0.521E-04
0.219E+02 0.164E+03 -.783E+02 -.222E+02 -.166E+03 0.797E+02 0.301E+00 0.210E+01 -.150E+01 0.194E-03 0.356E-04 -.285E-03
-.457E+02 -.529E+02 -.438E+02 0.440E+02 0.558E+02 0.450E+02 0.190E+01 -.286E+01 -.134E+01 -.133E-03 0.811E-04 -.118E-03
-.442E+02 -.909E+02 -.556E+02 0.422E+02 0.906E+02 0.582E+02 0.196E+01 0.361E+00 -.267E+01 -.116E-03 -.114E-03 -.378E-04
-.215E+03 0.103E+03 0.511E+02 0.217E+03 -.105E+03 -.526E+02 -.188E+01 0.238E+01 0.144E+01 0.183E-04 -.130E-04 -.837E-04
0.484E+02 0.105E+03 0.898E+02 -.502E+02 -.105E+03 -.916E+02 0.177E+01 0.657E+00 0.175E+01 -.678E-04 0.930E-04 0.106E-04
0.690E+02 0.115E+03 -.104E+03 -.704E+02 -.115E+03 0.106E+03 0.148E+01 0.121E+00 -.164E+01 -.992E-04 0.330E-04 -.171E-03
-.814E+02 -.648E+02 0.262E+03 0.117E+03 0.621E+02 -.273E+03 -.360E+02 0.273E+01 0.104E+02 0.201E-04 -.483E-04 0.731E-04
0.821E+02 -.560E+02 -.103E+03 -.891E+02 0.531E+02 0.121E+03 0.689E+01 0.281E+01 -.176E+02 0.103E-03 0.239E-04 -.171E-03
0.678E+02 -.112E+03 0.243E+03 -.339E+02 0.103E+03 -.241E+03 -.338E+02 0.860E+01 -.173E+01 0.140E-04 -.106E-03 0.518E-04
0.237E+03 -.228E+03 -.520E+02 -.221E+03 0.261E+03 0.434E+02 -.159E+02 -.331E+02 0.854E+01 0.135E-04 -.149E-03 0.918E-04
-.419E+02 0.176E+02 0.298E+03 0.266E+02 -.462E+02 -.316E+03 0.154E+02 0.287E+02 0.185E+02 -.160E-03 -.581E-04 0.154E-04
-.218E+03 0.474E+02 -.831E+02 0.223E+03 -.461E+02 0.978E+02 -.524E+01 -.141E+01 -.147E+02 -.922E-04 0.766E-04 -.160E-03
-.898E+02 -.122E+03 0.252E+03 0.792E+02 0.889E+02 -.257E+03 0.106E+02 0.328E+02 0.558E+01 -.665E-04 -.165E-03 -.199E-04
-.313E+03 -.173E+03 -.279E+02 0.339E+03 0.160E+03 0.451E+01 -.263E+02 0.139E+02 0.233E+02 -.167E-03 -.118E-03 0.790E-04
0.494E+01 0.517E+02 -.937E+01 -.537E+01 -.531E+02 0.103E+02 0.183E+00 0.141E+01 -.832E+00 0.387E-03 0.160E-03 -.264E-03
0.102E+03 0.417E+02 -.205E+03 -.101E+03 -.570E+02 0.209E+03 -.104E+01 0.153E+02 -.323E+01 0.898E-04 0.117E-03 -.116E-03
0.335E+02 -.122E+03 0.808E+02 -.484E+02 0.123E+03 -.867E+02 0.149E+02 -.594E+00 0.580E+01 -.259E-03 0.140E-03 -.156E-03
-.482E+02 0.134E+03 0.699E+00 0.471E+02 -.135E+03 -.445E+00 0.968E+00 0.737E+00 -.416E+00 -.572E-04 0.830E-04 -.134E-03
-.736E+02 0.813E+02 -.214E+03 0.605E+02 -.866E+02 0.219E+03 0.133E+02 0.535E+01 -.553E+01 0.811E-05 0.695E-04 -.167E-03
-.761E+02 0.186E+03 0.102E+03 0.622E+02 -.187E+03 -.108E+03 0.138E+02 0.135E+01 0.609E+01 -.632E-04 0.131E-03 0.391E-04
0.446E+02 0.278E+02 -.719E+02 -.462E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.113E-04 -.453E-05 0.141E-04
0.976E+01 -.738E+02 -.428E+02 -.862E+01 0.786E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 0.195E-05 0.755E-05 0.944E-05
0.459E+02 -.464E+02 0.776E+02 -.521E+02 0.498E+02 -.815E+02 0.613E+01 -.336E+01 0.394E+01 -.471E-05 -.276E-05 -.999E-06
0.272E+02 0.633E+02 -.495E+02 -.279E+02 -.656E+02 0.543E+02 0.718E+00 0.230E+01 -.482E+01 0.811E-05 -.857E-05 -.338E-06
-.355E+02 0.601E+02 0.340E+02 0.401E+02 -.620E+02 -.359E+02 -.465E+01 0.190E+01 0.196E+01 0.187E-04 -.817E-05 -.149E-05
0.500E+02 0.584E+02 0.412E+02 -.538E+02 -.601E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.282E-05 -.498E-05 -.709E-05
0.723E+02 0.143E+02 0.469E+02 -.761E+02 -.138E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 0.163E-04 0.279E-05 0.101E-04
0.571E+02 0.406E+02 -.475E+02 -.594E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.983E-05 0.144E-04 -.409E-05
0.343E+01 0.677E+02 0.277E+02 -.181E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 -.381E-05 0.198E-04 0.543E-05
0.648E+02 -.600E+02 0.934E+02 -.694E+02 0.640E+02 -.990E+02 0.458E+01 -.399E+01 0.566E+01 0.399E-05 -.135E-04 -.118E-05
0.114E+03 0.103E+00 -.450E+02 -.121E+03 -.196E+01 0.484E+02 0.736E+01 0.185E+01 -.336E+01 -.412E-04 -.264E-04 0.366E-04
-.104E+02 -.346E+02 0.493E+02 0.114E+02 0.355E+02 -.522E+02 -.102E+01 -.874E+00 0.287E+01 0.613E-04 0.252E-05 0.273E-04
0.980E+01 -.630E+02 -.274E+02 -.986E+01 0.655E+02 0.294E+02 0.665E-01 -.246E+01 -.190E+01 0.516E-04 0.425E-05 -.225E-04
-.934E+01 0.408E+02 -.896E+01 0.108E+02 -.428E+02 0.105E+02 -.150E+01 0.205E+01 -.160E+01 -.144E-04 0.701E-04 -.391E-04
-.478E+01 0.233E+02 0.584E+02 0.493E+01 -.242E+02 -.617E+02 -.203E+00 0.710E+00 0.307E+01 0.189E-04 0.593E-04 0.596E-04
0.273E+02 0.603E+02 -.183E+01 -.292E+02 -.623E+02 0.588E+00 0.193E+01 0.204E+01 0.125E+01 0.152E-04 -.170E-04 -.443E-04
-.148E+02 0.445E+02 -.327E+02 0.173E+02 -.459E+02 0.339E+02 -.247E+01 0.146E+01 -.122E+01 0.410E-04 0.513E-05 -.473E-04
0.872E+02 -.192E+02 -.265E+02 -.940E+02 0.215E+02 0.253E+02 0.677E+01 -.226E+01 0.113E+01 -.499E-04 0.311E-04 -.158E-04
-.177E+02 -.433E+02 -.794E+02 0.211E+02 0.475E+02 0.842E+02 -.340E+01 -.423E+01 -.475E+01 0.404E-04 0.541E-04 0.251E-04
-.391E+02 -.378E+02 0.690E+02 0.442E+02 0.398E+02 -.736E+02 -.517E+01 -.212E+01 0.449E+01 -.144E-03 -.474E-04 0.106E-03
0.661E+01 -.551E+02 -.592E+02 -.568E+01 0.583E+02 0.656E+02 -.123E+01 -.324E+01 -.637E+01 -.347E-04 -.779E-04 -.172E-03
-.219E+02 -.111E+02 -.862E+02 0.213E+02 0.112E+02 0.914E+02 0.565E+00 -.101E+00 -.523E+01 -.159E-04 0.404E-05 -.637E-05
-.952E+02 0.158E+02 -.780E+01 0.100E+03 -.176E+02 0.696E+01 -.491E+01 0.183E+01 0.845E+00 -.214E-04 -.127E-05 -.953E-05
-.380E+02 -.630E+02 0.752E+02 0.410E+02 0.697E+02 -.781E+02 -.300E+01 -.679E+01 0.286E+01 -.337E-04 -.471E-04 0.134E-04
0.127E+02 -.522E+01 -.842E+02 -.128E+02 0.418E+01 0.900E+02 0.227E+00 0.109E+01 -.541E+01 -.217E-04 0.108E-04 -.393E-04
0.329E+02 0.255E+02 0.103E+01 -.361E+02 -.296E+02 -.348E+01 0.315E+01 0.393E+01 0.241E+01 -.610E-04 0.214E-04 -.573E-04
0.384E+02 -.686E+02 -.109E+02 -.405E+02 0.732E+02 0.101E+02 0.224E+01 -.468E+01 0.906E+00 -.266E-04 -.415E-04 -.268E-04
0.106E+02 -.825E+02 0.140E+02 -.107E+02 0.874E+02 -.162E+02 0.172E+00 -.493E+01 0.214E+01 -.414E-05 -.371E-04 0.118E-04
0.356E+01 -.361E+02 -.736E+02 -.333E+01 0.367E+02 0.789E+02 -.227E+00 -.555E+00 -.532E+01 -.498E-05 -.221E-04 0.135E-04
0.613E+02 -.161E+02 -.349E+00 -.661E+02 0.138E+02 -.751E+00 0.474E+01 0.232E+01 0.110E+01 -.161E-05 -.274E-04 0.475E-05
-.361E+02 -.894E+02 0.869E+02 0.381E+02 0.957E+02 -.920E+02 -.203E+01 -.628E+01 0.503E+01 -.167E-04 -.498E-04 0.264E-05
-.382E+02 -.906E+02 -.711E+02 0.385E+02 0.968E+02 0.768E+02 -.360E+00 -.607E+01 -.570E+01 -.178E-04 0.245E-04 0.608E-04
-.481E+02 0.153E+02 0.517E+02 0.488E+02 -.155E+02 -.546E+02 -.730E+00 0.153E+00 0.298E+01 0.126E-05 0.140E-04 0.149E-05
-.727E+02 0.258E+02 -.192E+02 0.751E+02 -.266E+02 0.209E+02 -.243E+01 0.834E+00 -.171E+01 0.692E-05 0.306E-05 -.193E-04
0.362E+02 0.459E+02 0.635E+00 -.388E+02 -.472E+02 0.353E+00 0.264E+01 0.132E+01 -.981E+00 -.166E-04 0.203E-04 -.475E-05
0.553E+01 0.259E+01 0.537E+02 -.606E+01 -.840E+00 -.561E+02 0.546E+00 -.178E+01 0.247E+01 -.153E-04 0.237E-04 0.140E-04
0.338E+02 -.134E+01 -.303E+02 -.362E+02 0.340E+01 0.305E+02 0.233E+01 -.203E+01 -.228E+00 -.170E-04 0.229E-04 -.387E-04
0.169E+02 0.586E+02 -.258E+02 -.180E+02 -.615E+02 0.262E+02 0.108E+01 0.286E+01 -.419E+00 -.776E-05 0.395E-05 -.288E-04
-.298E+02 -.571E+02 -.562E+02 0.310E+02 0.636E+02 0.578E+02 -.131E+01 -.674E+01 -.169E+01 0.115E-04 0.927E-04 -.256E-05
-.765E+02 0.572E+02 -.455E+02 0.819E+02 -.611E+02 0.469E+02 -.556E+01 0.404E+01 -.149E+01 0.705E-04 -.396E-04 -.987E-05
-.713E+02 0.120E+02 0.652E+02 0.765E+02 -.104E+02 -.701E+02 -.519E+01 -.156E+01 0.481E+01 0.118E-04 0.264E-04 0.131E-05
-.359E+02 0.839E+02 -.331E+02 0.379E+02 -.895E+02 0.375E+02 -.196E+01 0.543E+01 -.436E+01 0.486E-06 0.892E-05 0.167E-04
-----------------------------------------------------------------------------------------------
0.375E+02 -.586E+02 -.319E+02 0.142E-13 0.199E-12 0.213E-13 -.375E+02 0.585E+02 0.319E+02 -.325E-03 0.427E-03 -.188E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.46607 10.53619 4.90120 0.013083 -0.009448 -0.008507
8.02591 7.93306 4.16926 0.002126 -0.015578 0.007294
4.11885 9.11101 3.42036 0.004381 -0.005120 -0.004459
19.34237 12.78097 7.28712 0.136824 0.077723 0.029986
16.48975 11.63880 7.34302 -0.120944 0.168032 -0.051147
17.84142 15.52313 7.28630 -0.005262 -0.019680 -0.001634
8.08428 9.79640 4.27509 0.023372 0.009521 0.006247
5.06543 10.70471 3.68579 0.014290 -0.006486 0.021079
10.82989 10.78015 5.41600 -0.036535 0.041744 -0.036559
13.47658 9.47835 5.40911 0.247757 -0.004094 0.077168
11.25705 8.44041 7.28624 0.021316 -0.089602 -0.058626
18.16830 11.50676 6.57860 0.199381 0.069356 -0.156985
19.26975 14.51298 6.61560 -0.048051 -0.001161 -0.035411
19.06235 8.45005 6.51557 0.083224 0.048441 0.018117
17.12180 6.41773 5.46011 -0.068153 0.154132 0.002643
16.95645 7.34226 8.37622 0.145761 -0.041706 0.237750
8.46170 10.45678 2.80733 -0.007844 -0.005229 -0.019911
9.28560 10.20370 5.33794 -0.062205 -0.015874 -0.015030
5.80130 11.22385 2.27350 -0.004770 0.011713 -0.013355
4.00564 11.92570 4.09120 -0.029275 0.011105 0.012506
18.07834 11.67003 4.92652 -0.014742 0.062186 0.166300
18.74720 10.00997 6.93372 0.052542 -0.092806 -0.005627
19.14197 14.29692 4.95728 0.018582 0.001858 0.019569
20.69463 15.34114 6.85136 0.044424 0.000534 -0.021817
11.86853 9.52149 6.04138 -0.244303 -0.060131 0.077977
10.38440 9.19370 8.56341 0.000543 -0.005238 0.028012
14.09333 11.08947 5.46821 0.003851 0.186464 -0.100545
17.70596 7.40884 6.79118 -0.058821 -0.085185 -0.161527
18.01910 7.71570 9.68374 0.204508 0.059012 0.075898
18.16809 5.16797 4.89852 -0.061076 0.016844 -0.012800
6.11844 9.96367 5.77816 -0.005764 -0.000360 0.005335
6.70223 11.55240 5.26385 -0.002423 0.006991 -0.003741
7.69659 10.86049 2.34573 0.008360 -0.005546 0.004775
7.87106 7.47263 5.15630 -0.002768 -0.005106 0.011000
8.97718 7.55140 3.76817 0.000970 0.002004 -0.000556
7.22249 7.59058 3.49930 -0.001966 0.005258 -0.002300
3.32359 9.23554 2.66953 -0.003066 -0.001122 -0.001351
3.65317 8.75652 4.35361 -0.000705 0.004896 -0.005131
4.79164 8.31526 3.06635 -0.007628 -0.005285 -0.001728
5.24559 11.68422 1.62474 0.001820 -0.000315 0.002843
3.15338 11.68070 4.48227 0.009404 -0.007258 -0.001459
11.31923 11.17986 4.06878 0.002845 0.000931 -0.017290
10.79457 11.95612 6.33049 0.007222 0.017573 0.025164
14.22475 8.45074 6.21309 -0.041093 0.074271 -0.068686
13.56845 9.13982 3.97259 -0.054620 -0.163618 -0.242282
10.31552 7.45532 6.67766 0.007207 0.012851 0.013365
12.44341 7.75304 7.86987 -0.005004 0.011486 0.001116
9.43776 9.52357 8.39855 -0.064104 0.017355 -0.011778
10.86437 9.80139 9.22163 0.018746 0.033959 0.042252
14.83761 11.38080 4.83518 -0.065427 -0.111858 -0.184323
14.27164 11.53179 6.36545 -0.293727 0.023922 0.053494
19.21526 12.81107 8.38331 0.005276 -0.004116 -0.014701
20.36301 12.40664 7.10166 0.085339 0.023896 0.002071
18.45524 12.51655 4.59805 -0.050753 -0.076329 0.037561
16.45947 11.43302 8.41317 0.157614 0.063083 0.336528
15.86985 10.87715 6.86841 -0.031566 -0.210871 -0.031673
16.02124 12.61993 7.14963 0.091192 -0.061408 0.075606
17.81802 16.53149 6.84528 0.003909 0.003176 -0.000989
17.90261 15.63317 8.38082 0.002640 0.003169 -0.010083
16.87878 15.04015 7.05879 0.007131 0.006501 0.002695
19.38054 15.04634 4.38879 0.000358 -0.005240 -0.000529
20.70746 16.04162 7.51965 -0.002687 0.031986 0.028037
19.41019 8.35112 5.06380 -0.012306 -0.000881 0.014830
20.23977 8.04553 7.33812 -0.006106 0.005137 -0.009978
15.86528 5.78496 5.95322 0.009468 -0.009421 0.007372
16.87232 7.28132 4.26733 0.016783 -0.033456 0.043901
15.84821 8.33011 8.48364 -0.054031 0.034028 -0.003969
16.44796 5.95143 8.56301 -0.011292 0.015835 -0.024441
18.21776 8.69110 9.91568 -0.059700 -0.205160 -0.061575
18.83494 7.13259 9.88850 -0.221828 0.135087 -0.074696
18.90491 5.39125 4.23710 0.069486 0.012699 -0.066020
18.45278 4.41542 5.51697 0.038808 -0.100073 0.054725
-----------------------------------------------------------------------------------
total drift: 0.000467 -0.055092 -0.011206
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3077083628 eV
energy without entropy= -383.3575337190 energy(sigma->0) = -383.32431681
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.497 0.013 2.183
5 0.676 1.522 0.018 2.215
6 0.671 1.504 0.017 2.192
7 0.667 0.959 0.333 1.959
8 0.672 0.959 0.318 1.949
9 0.678 0.962 0.267 1.907
10 0.680 0.994 0.244 1.918
11 0.679 0.982 0.236 1.898
12 0.667 0.968 0.340 1.974
13 0.672 0.959 0.318 1.950
14 0.674 0.966 0.275 1.914
15 0.679 0.980 0.236 1.895
16 0.680 0.980 0.237 1.897
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.944 0.010 4.198
22 1.234 2.979 0.005 4.218
23 1.242 2.952 0.010 4.204
24 1.245 2.946 0.010 4.201
25 0.974 2.201 0.006 3.181
26 0.963 2.238 0.014 3.216
27 0.969 2.233 0.014 3.216
28 0.975 2.197 0.006 3.178
29 0.961 2.232 0.014 3.207
30 0.964 2.237 0.014 3.216
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.153 0.001 0.000 0.154
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.166
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.167
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.147 0.006 0.000 0.154
55 0.163 0.002 0.000 0.166
56 0.163 0.002 0.000 0.166
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.82 3.04 91.98
total amount of memory used by VASP MPI-rank0 563025. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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): 729.774
User time (sec): 653.342
System time (sec): 76.432
Elapsed time (sec): 732.196
Maximum memory used (kb): 1302148.
Average memory used (kb): N/A
Minor page faults: 472027
Major page faults: 0
Voluntary context switches: 13492