./iterations/neb0_image04_iter10_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:19:54
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 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.262 0.398 0.269- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.554 0.580 0.496- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.264 0.491 0.276- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.445 0.475 0.353- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.611 0.574 0.447- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.648 0.725 0.450- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.576 0.320 0.373- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.524 0.179- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.68
20 0.128 0.597 0.264- 41 0.97 8 1.67
21 0.608 0.583 0.337- 54 0.98 12 1.66
22 0.630 0.500 0.471- 14 1.64 12 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.68
24 0.695 0.766 0.465- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.461 0.562- 48 1.02 49 1.02 11 1.72
27 0.466 0.555 0.359- 51 1.02 50 1.02 10 1.73
28 0.595 0.369 0.461- 14 1.74 15 1.75 16 1.76
29 0.606 0.385 0.655- 69 1.02 70 1.02 16 1.72
30 0.611 0.258 0.335- 71 1.02 72 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.218 0.579 0.342- 1 1.10
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.375 0.335- 2 1.10
35 0.294 0.379 0.243- 2 1.10
36 0.235 0.380 0.225- 2 1.10
37 0.106 0.463 0.169- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.154 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.585 0.290- 20 0.97
42 0.372 0.560 0.263- 9 1.49
43 0.355 0.599 0.414- 9 1.49
44 0.469 0.423 0.406- 10 1.50
45 0.447 0.458 0.256- 10 1.49
46 0.339 0.374 0.437- 11 1.49
47 0.410 0.389 0.516- 11 1.49
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.02
50 0.490 0.570 0.314- 27 1.02
51 0.472 0.577 0.418- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.684 0.619 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.554 0.571 0.568- 5 1.10
56 0.532 0.543 0.464- 5 1.10
57 0.539 0.630 0.485- 5 1.10
58 0.599 0.826 0.465- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.301- 23 0.97
62 0.696 0.801 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.288 0.405- 15 1.49
66 0.568 0.363 0.293- 15 1.49
67 0.534 0.415 0.574- 16 1.49
68 0.554 0.297 0.579- 16 1.49
69 0.613 0.433 0.669- 29 1.02
70 0.633 0.356 0.668- 29 1.02
71 0.635 0.269 0.291- 30 1.02
72 0.620 0.220 0.376- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.210273430 0.527773640 0.318230050
0.262246440 0.397619780 0.269401660
0.132046860 0.456550230 0.219531280
0.649939130 0.638062670 0.494410040
0.553647280 0.580482820 0.496221430
0.599977650 0.775196650 0.494283490
0.264185080 0.490773390 0.276457730
0.163595430 0.536265600 0.237219000
0.355665790 0.540039540 0.352526770
0.444608250 0.475344520 0.352967690
0.370035140 0.422862170 0.476956510
0.610542870 0.574269360 0.446663000
0.647579360 0.724716640 0.449593390
0.640733710 0.421600280 0.442976260
0.575834180 0.320191000 0.372512110
0.570722440 0.366128720 0.567547280
0.276772480 0.523791130 0.178610410
0.304197810 0.511061650 0.347349420
0.188096410 0.562078070 0.142958880
0.128259710 0.597322640 0.264224920
0.608013060 0.582538550 0.336863980
0.630177210 0.499511180 0.470830770
0.643309990 0.713937110 0.339088350
0.695129330 0.766105070 0.465244990
0.390390510 0.477092870 0.394153750
0.340898150 0.460659060 0.562294530
0.466329560 0.555167530 0.358679550
0.595392320 0.369451590 0.461045970
0.605939310 0.384856440 0.654506890
0.610875660 0.257515450 0.335182620
0.198679700 0.499143530 0.376686580
0.218137520 0.578590930 0.342396210
0.251277930 0.543994450 0.147850320
0.257092540 0.374595800 0.335203630
0.293957720 0.378538850 0.242668510
0.235479700 0.380490930 0.224732630
0.105534240 0.462741130 0.169452530
0.116505370 0.438788660 0.281716180
0.154450730 0.416735310 0.195897290
0.169586920 0.585185030 0.099768570
0.099858190 0.585011550 0.290267730
0.372055980 0.559944700 0.262697300
0.354545870 0.598790470 0.413516380
0.468877940 0.423217240 0.405794130
0.446964220 0.458113050 0.256476670
0.338565790 0.373717640 0.436633400
0.409514930 0.388604800 0.516174220
0.309294540 0.477151480 0.551385470
0.356891510 0.491057250 0.606299620
0.489630370 0.570107870 0.313620170
0.472228320 0.577395130 0.418458320
0.645795800 0.639597860 0.567488390
0.683993080 0.619326300 0.481978650
0.620443690 0.624856450 0.315044050
0.553578360 0.570507470 0.568206340
0.531933790 0.543281950 0.464349390
0.539008970 0.630275200 0.484870280
0.599215150 0.825619280 0.464877240
0.602025300 0.780694030 0.567242240
0.567900390 0.751029440 0.479104480
0.651285840 0.751350940 0.301119430
0.695524640 0.801110170 0.509842710
0.652280550 0.416574440 0.346167010
0.679945740 0.401239190 0.497742690
0.534084060 0.288218800 0.405335170
0.567668640 0.363063740 0.292896320
0.533523570 0.415486200 0.573763560
0.553540410 0.296639860 0.579203560
0.612522850 0.433473720 0.669386820
0.632973090 0.355778420 0.667600630
0.635485670 0.268579720 0.290924280
0.620403680 0.219718620 0.376436300
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)
0.21027343 0.52777364 0.31823005
0.26224644 0.39761978 0.26940166
0.13204686 0.45655023 0.21953128
0.64993913 0.63806267 0.49441004
0.55364728 0.58048282 0.49622143
0.59997765 0.77519665 0.49428349
0.26418508 0.49077339 0.27645773
0.16359543 0.53626560 0.23721900
0.35566579 0.54003954 0.35252677
0.44460825 0.47534452 0.35296769
0.37003514 0.42286217 0.47695651
0.61054287 0.57426936 0.44666300
0.64757936 0.72471664 0.44959339
0.64073371 0.42160028 0.44297626
0.57583418 0.32019100 0.37251211
0.57072244 0.36612872 0.56754728
0.27677248 0.52379113 0.17861041
0.30419781 0.51106165 0.34734942
0.18809641 0.56207807 0.14295888
0.12825971 0.59732264 0.26422492
0.60801306 0.58253855 0.33686398
0.63017721 0.49951118 0.47083077
0.64330999 0.71393711 0.33908835
0.69512933 0.76610507 0.46524499
0.39039051 0.47709287 0.39415375
0.34089815 0.46065906 0.56229453
0.46632956 0.55516753 0.35867955
0.59539232 0.36945159 0.46104597
0.60593931 0.38485644 0.65450689
0.61087566 0.25751545 0.33518262
0.19867970 0.49914353 0.37668658
0.21813752 0.57859093 0.34239621
0.25127793 0.54399445 0.14785032
0.25709254 0.37459580 0.33520363
0.29395772 0.37853885 0.24266851
0.23547970 0.38049093 0.22473263
0.10553424 0.46274113 0.16945253
0.11650537 0.43878866 0.28171618
0.15445073 0.41673531 0.19589729
0.16958692 0.58518503 0.09976857
0.09985819 0.58501155 0.29026773
0.37205598 0.55994470 0.26269730
0.35454587 0.59879047 0.41351638
0.46887794 0.42321724 0.40579413
0.44696422 0.45811305 0.25647667
0.33856579 0.37371764 0.43663340
0.40951493 0.38860480 0.51617422
0.30929454 0.47715148 0.55138547
0.35689151 0.49105725 0.60629962
0.48963037 0.57010787 0.31362017
0.47222832 0.57739513 0.41845832
0.64579580 0.63959786 0.56748839
0.68399308 0.61932630 0.48197865
0.62044369 0.62485645 0.31504405
0.55357836 0.57050747 0.56820634
0.53193379 0.54328195 0.46434939
0.53900897 0.63027520 0.48487028
0.59921515 0.82561928 0.46487724
0.60202530 0.78069403 0.56724224
0.56790039 0.75102944 0.47910448
0.65128584 0.75135094 0.30111943
0.69552464 0.80111017 0.50984271
0.65228055 0.41657444 0.34616701
0.67994574 0.40123919 0.49774269
0.53408406 0.28821880 0.40533517
0.56766864 0.36306374 0.29289632
0.53352357 0.41548620 0.57376356
0.55354041 0.29663986 0.57920356
0.61252285 0.43347372 0.66938682
0.63297309 0.35577842 0.66760063
0.63548567 0.26857972 0.29092428
0.62040368 0.21971862 0.37643630
position of ions in cartesian coordinates (Angst):
6.30820290 10.55547280 4.77345075
7.86739320 7.95239560 4.04102490
3.96140580 9.13100460 3.29296920
19.49817390 12.76125340 7.41615060
16.60941840 11.60965640 7.44332145
17.99932950 15.50393300 7.41425235
7.92555240 9.81546780 4.14686595
4.90786290 10.72531200 3.55828500
10.66997370 10.80079080 5.28790155
13.33824750 9.50689040 5.29451535
11.10105420 8.45724340 7.15434765
18.31628610 11.48538720 6.69994500
19.42738080 14.49433280 6.74390085
19.22201130 8.43200560 6.64464390
17.27502540 6.40382000 5.58768165
17.12167320 7.32257440 8.51320920
8.30317440 10.47582260 2.67915615
9.12593430 10.22123300 5.21024130
5.64289230 11.24156140 2.14438320
3.84779130 11.94645280 3.96337380
18.24039180 11.65077100 5.05295970
18.90531630 9.99022360 7.06246155
19.29929970 14.27874220 5.08632525
20.85387990 15.32210140 6.97867485
11.71171530 9.54185740 5.91230625
10.22694450 9.21318120 8.43441795
13.98988680 11.10335060 5.38019325
17.86176960 7.38903180 6.91568955
18.17817930 7.69712880 9.81760335
18.32626980 5.15030900 5.02773930
5.96039100 9.98287060 5.65029870
6.54412560 11.57181860 5.13594315
7.53833790 10.87988900 2.21775480
7.71277620 7.49191600 5.02805445
8.81873160 7.57077700 3.64002765
7.06439100 7.60981860 3.37098945
3.16602720 9.25482260 2.54178795
3.49516110 8.77577320 4.22574270
4.63352190 8.33470620 2.93845935
5.08760760 11.70370060 1.49652855
2.99574570 11.70023100 4.35401595
11.16167940 11.19889400 3.94045950
10.63637610 11.97580940 6.20274570
14.06633820 8.46434480 6.08691195
13.40892660 9.16226100 3.84715005
10.15697370 7.47435280 6.54950100
12.28544790 7.77209600 7.74261330
9.27883620 9.54302960 8.27078205
10.70674530 9.82114500 9.09449430
14.68891110 11.40215740 4.70430255
14.16684960 11.54790260 6.27687480
19.37387400 12.79195720 8.51232585
20.51979240 12.38652600 7.22967975
18.61331070 12.49712900 4.72566075
16.60735080 11.41014940 8.52309510
15.95801370 10.86563900 6.96524085
16.17026910 12.60550400 7.27305420
17.97645450 16.51238560 6.97315860
18.06075900 15.61388060 8.50863360
17.03701170 15.02058880 7.18656720
19.53857520 15.02701880 4.51679145
20.86573920 16.02220340 7.64764065
19.56841650 8.33148880 5.19250515
20.39837220 8.02478380 7.46614035
16.02252180 5.76437600 6.08002755
17.03005920 7.26127480 4.39344480
16.00570710 8.30972400 8.60645340
16.60621230 5.93279720 8.68805340
18.37568550 8.66947440 10.04080230
18.98919270 7.11556840 10.01400945
19.06457010 5.37159440 4.36386420
18.61211040 4.39437240 5.64654450
--------------------------------------------------------------------------------------------------------
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 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2385
Maximum index for augmentation-charges 1430 (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) : 0.1449812E+04 (-0.4420295E+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 = 14406.33827823
-Hartree energ DENC = -19923.74838821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96863667
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00996414
eigenvalues EBANDS = -1102.60651699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.81192601 eV
energy without entropy = 1449.80196188 energy(sigma->0) = 1449.80860464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224371E+04 (-0.1149687E+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 = 14406.33827823
-Hartree energ DENC = -19923.74838821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96863667
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05535209
eigenvalues EBANDS = -2327.02309493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.44073603 eV
energy without entropy = 225.38538394 energy(sigma->0) = 225.42228533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5878298E+03 (-0.5845115E+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 = 14406.33827823
-Hartree energ DENC = -19923.74838821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96863667
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02184611
eigenvalues EBANDS = -2914.81936399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.38903901 eV
energy without entropy = -362.41088512 energy(sigma->0) = -362.39632105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7094666E+02 (-0.7068596E+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 = 14406.33827823
-Hartree energ DENC = -19923.74838821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96863667
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03930779
eigenvalues EBANDS = -2985.78348884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.33570219 eV
energy without entropy = -433.37500998 energy(sigma->0) = -433.34880478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1587861E+01 (-0.1585421E+01)
number of electron 184.0000092 magnetization
augmentation part 8.2858412 magnetization
Broyden mixing:
rms(total) = 0.42619E+01 rms(broyden)= 0.42595E+01
rms(prec ) = 0.44218E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -19923.74838821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.96863667
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03958051
eigenvalues EBANDS = -2987.37162244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.92356306 eV
energy without entropy = -434.96314357 energy(sigma->0) = -434.93675656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4590125E+02 (-0.1476948E+02)
number of electron 184.0000076 magnetization
augmentation part 6.3931473 magnetization
Broyden mixing:
rms(total) = 0.20809E+01 rms(broyden)= 0.20801E+01
rms(prec ) = 0.21192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1515
1.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20352.28846039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.25412032
PAW double counting = 10126.03904981 -9980.54905583
entropy T*S EENTRO = 0.04907457
eigenvalues EBANDS = -2533.10702657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02231426 eV
energy without entropy = -389.07138884 energy(sigma->0) = -389.03867246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3454631E+01 (-0.1343989E+01)
number of electron 184.0000074 magnetization
augmentation part 6.1010705 magnetization
Broyden mixing:
rms(total) = 0.10396E+01 rms(broyden)= 0.10394E+01
rms(prec ) = 0.10648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
1.2874 1.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20495.34156149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.45591438
PAW double counting = 15028.16720061 -14883.40077164
entropy T*S EENTRO = 0.02851159
eigenvalues EBANDS = -2394.05696009
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56768282 eV
energy without entropy = -385.59619441 energy(sigma->0) = -385.57718668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1466714E+01 (-0.2066417E+00)
number of electron 184.0000075 magnetization
augmentation part 6.1963234 magnetization
Broyden mixing:
rms(total) = 0.43218E+00 rms(broyden)= 0.43211E+00
rms(prec ) = 0.45137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4758
2.2775 1.0750 1.0750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20568.71867531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.42906734
PAW double counting = 17245.82112954 -17101.26656781
entropy T*S EENTRO = 0.04185430
eigenvalues EBANDS = -2322.98776056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10096867 eV
energy without entropy = -384.14282297 energy(sigma->0) = -384.11492011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5445045E+00 (-0.1397955E+00)
number of electron 184.0000074 magnetization
augmentation part 6.1687045 magnetization
Broyden mixing:
rms(total) = 0.13194E+00 rms(broyden)= 0.13179E+00
rms(prec ) = 0.15107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3206
2.2828 1.1209 0.9394 0.9394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20651.90218009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.62686064
PAW double counting = 18941.14966582 -18796.90257961
entropy T*S EENTRO = 0.02759473
eigenvalues EBANDS = -2243.13580945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55646413 eV
energy without entropy = -383.58405886 energy(sigma->0) = -383.56566237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5312579E-01 (-0.4476987E-01)
number of electron 184.0000075 magnetization
augmentation part 6.1609631 magnetization
Broyden mixing:
rms(total) = 0.98783E-01 rms(broyden)= 0.98619E-01
rms(prec ) = 0.11547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2093
2.3125 1.1186 1.0066 0.8044 0.8044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20668.68347245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.03837642
PAW double counting = 18989.11290208 -18844.83309026
entropy T*S EENTRO = 0.02835879
eigenvalues EBANDS = -2226.74639674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50333834 eV
energy without entropy = -383.53169713 energy(sigma->0) = -383.51279127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4099638E-01 (-0.1006790E-01)
number of electron 184.0000074 magnetization
augmentation part 6.1572495 magnetization
Broyden mixing:
rms(total) = 0.73104E-01 rms(broyden)= 0.73021E-01
rms(prec ) = 0.89850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2159
2.2480 1.3894 1.1200 1.1200 0.8757 0.5422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20678.46601590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26287393
PAW double counting = 19022.59503458 -18878.29120382
entropy T*S EENTRO = 0.04303943
eigenvalues EBANDS = -2217.18605399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46234196 eV
energy without entropy = -383.50538138 energy(sigma->0) = -383.47668843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.9508514E-02 (-0.9332399E-02)
number of electron 184.0000074 magnetization
augmentation part 6.1590050 magnetization
Broyden mixing:
rms(total) = 0.94740E-01 rms(broyden)= 0.94514E-01
rms(prec ) = 0.10753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1470
1.9998 1.9998 1.0655 1.0655 0.7510 0.7510 0.3966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20695.64674215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53329097
PAW double counting = 19010.73827800 -18866.37317144
entropy T*S EENTRO = 0.04213015
eigenvalues EBANDS = -2200.32660280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45283344 eV
energy without entropy = -383.49496360 energy(sigma->0) = -383.46687683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2104694E-01 (-0.1272704E-01)
number of electron 184.0000075 magnetization
augmentation part 6.1553020 magnetization
Broyden mixing:
rms(total) = 0.60656E-01 rms(broyden)= 0.60396E-01
rms(prec ) = 0.73402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1266
2.1542 2.1542 1.0620 1.0620 0.8582 0.8582 0.4321 0.4321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20703.62451121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67300159
PAW double counting = 18998.57689534 -18854.19372234
entropy T*S EENTRO = 0.04488656
eigenvalues EBANDS = -2192.48832028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43178650 eV
energy without entropy = -383.47667307 energy(sigma->0) = -383.44674869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1069019E-01 (-0.4575078E-02)
number of electron 184.0000074 magnetization
augmentation part 6.1526917 magnetization
Broyden mixing:
rms(total) = 0.29759E-01 rms(broyden)= 0.29590E-01
rms(prec ) = 0.40926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2278
2.6461 2.6461 1.1029 1.1029 0.9049 0.9049 0.9148 0.4139 0.4139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20714.86063216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85506347
PAW double counting = 18989.09470298 -18844.68809573
entropy T*S EENTRO = 0.04385513
eigenvalues EBANDS = -2181.44597383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42109632 eV
energy without entropy = -383.46495144 energy(sigma->0) = -383.43571469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2414566E-02 (-0.1563862E-02)
number of electron 184.0000074 magnetization
augmentation part 6.1511103 magnetization
Broyden mixing:
rms(total) = 0.27901E-01 rms(broyden)= 0.27839E-01
rms(prec ) = 0.34621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2177
2.9677 2.5773 1.1276 1.1276 1.0806 0.9118 0.9118 0.6173 0.4276 0.4276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20733.45734054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11976262
PAW double counting = 18964.78486564 -18820.34184819
entropy T*S EENTRO = 0.04554547
eigenvalues EBANDS = -2163.14965057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41868175 eV
energy without entropy = -383.46422722 energy(sigma->0) = -383.43386357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5114433E-02 (-0.1073775E-02)
number of electron 184.0000074 magnetization
augmentation part 6.1507409 magnetization
Broyden mixing:
rms(total) = 0.32030E-01 rms(broyden)= 0.31947E-01
rms(prec ) = 0.37266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1947
3.3056 2.5173 1.1386 1.1386 0.9412 0.9412 1.0615 0.7238 0.4539 0.4539
0.4656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20740.23970298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19258013
PAW double counting = 18956.02787285 -18811.57983439
entropy T*S EENTRO = 0.04748283
eigenvalues EBANDS = -2156.45217845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42379618 eV
energy without entropy = -383.47127902 energy(sigma->0) = -383.43962380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.4419573E-02 (-0.2682754E-03)
number of electron 184.0000074 magnetization
augmentation part 6.1498609 magnetization
Broyden mixing:
rms(total) = 0.15158E-01 rms(broyden)= 0.15071E-01
rms(prec ) = 0.19510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
3.7607 2.5210 1.5834 1.1482 1.1482 0.9478 0.9478 0.8768 0.8768 0.4420
0.4420 0.4586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20745.87315502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24003214
PAW double counting = 18945.12727661 -18800.67458259
entropy T*S EENTRO = 0.04844460
eigenvalues EBANDS = -2150.87621532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42821576 eV
energy without entropy = -383.47666035 energy(sigma->0) = -383.44436396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1183336E-01 (-0.5586836E-03)
number of electron 184.0000074 magnetization
augmentation part 6.1485975 magnetization
Broyden mixing:
rms(total) = 0.22888E-01 rms(broyden)= 0.22815E-01
rms(prec ) = 0.25770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
3.9155 2.5595 1.8721 0.9805 0.9805 1.2479 1.0560 1.0560 0.6989 0.6989
0.4401 0.4401 0.4559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20754.01065888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29220817
PAW double counting = 18933.52938903 -18789.07544750
entropy T*S EENTRO = 0.05120305
eigenvalues EBANDS = -2142.80672681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44004912 eV
energy without entropy = -383.49125217 energy(sigma->0) = -383.45711680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5265395E-02 (-0.3610696E-03)
number of electron 184.0000074 magnetization
augmentation part 6.1491725 magnetization
Broyden mixing:
rms(total) = 0.11726E-01 rms(broyden)= 0.11701E-01
rms(prec ) = 0.13311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2648
4.2061 2.6075 2.1654 1.3309 0.9979 0.9979 1.0441 1.0441 0.7818 0.7818
0.4386 0.4386 0.4366 0.4366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20756.41960662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29484812
PAW double counting = 18932.29412946 -18787.83985850
entropy T*S EENTRO = 0.05043549
eigenvalues EBANDS = -2140.40524628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44531451 eV
energy without entropy = -383.49575000 energy(sigma->0) = -383.46212634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4374080E-02 (-0.1037760E-03)
number of electron 184.0000074 magnetization
augmentation part 6.1495134 magnetization
Broyden mixing:
rms(total) = 0.11105E-01 rms(broyden)= 0.11088E-01
rms(prec ) = 0.12245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2864
4.6031 2.5194 2.2801 1.4140 1.0139 1.0139 1.0474 1.0474 0.8926 0.8926
0.6218 0.6218 0.4383 0.4383 0.4518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20758.37203495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30011554
PAW double counting = 18933.17826440 -18788.72326261
entropy T*S EENTRO = 0.05010791
eigenvalues EBANDS = -2138.46286269
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44968859 eV
energy without entropy = -383.49979650 energy(sigma->0) = -383.46639123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3534420E-02 (-0.4771433E-04)
number of electron 184.0000074 magnetization
augmentation part 6.1496381 magnetization
Broyden mixing:
rms(total) = 0.10455E-01 rms(broyden)= 0.10443E-01
rms(prec ) = 0.11655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3709
5.6437 2.8614 2.4561 1.2045 1.2045 1.1905 1.1007 1.1007 0.9068 0.9068
0.6856 0.6856 0.6440 0.4386 0.4386 0.4661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20759.94269675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30650611
PAW double counting = 18934.89265509 -18790.43616051
entropy T*S EENTRO = 0.05047489
eigenvalues EBANDS = -2136.90398567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45322301 eV
energy without entropy = -383.50369790 energy(sigma->0) = -383.47004798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5830895E-02 (-0.4791259E-04)
number of electron 184.0000074 magnetization
augmentation part 6.1491177 magnetization
Broyden mixing:
rms(total) = 0.64318E-02 rms(broyden)= 0.64099E-02
rms(prec ) = 0.70875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3660
5.8844 2.8022 2.4223 1.4624 1.4624 1.1795 1.0062 1.0062 0.9906 0.9906
0.6557 0.6557 0.6814 0.6814 0.4388 0.4388 0.4628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20761.93173937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30936681
PAW double counting = 18937.91906223 -18793.46244815
entropy T*S EENTRO = 0.05002387
eigenvalues EBANDS = -2134.92330312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45905391 eV
energy without entropy = -383.50907777 energy(sigma->0) = -383.47572853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1912484E-02 (-0.2892451E-04)
number of electron 184.0000074 magnetization
augmentation part 6.1490626 magnetization
Broyden mixing:
rms(total) = 0.40655E-02 rms(broyden)= 0.40499E-02
rms(prec ) = 0.46946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3927
6.4359 2.9784 2.3509 1.3997 1.2797 1.2797 1.2244 1.2244 1.0681 1.0681
0.7740 0.7740 0.6422 0.6422 0.4388 0.4388 0.5851 0.4642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20762.25983825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30753090
PAW double counting = 18938.24121292 -18793.78362425
entropy T*S EENTRO = 0.05014438
eigenvalues EBANDS = -2134.59637591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46096639 eV
energy without entropy = -383.51111077 energy(sigma->0) = -383.47768118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3415647E-02 (-0.2025295E-04)
number of electron 184.0000074 magnetization
augmentation part 6.1491040 magnetization
Broyden mixing:
rms(total) = 0.30474E-02 rms(broyden)= 0.30334E-02
rms(prec ) = 0.34607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4478
6.7540 3.2715 2.3051 2.3051 1.4906 1.4906 1.1404 1.1404 0.9885 0.9885
0.9808 0.6605 0.6605 0.6911 0.6911 0.4388 0.4388 0.6086 0.4629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20762.87586648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30306817
PAW double counting = 18940.47280564 -18796.01439364
entropy T*S EENTRO = 0.05020237
eigenvalues EBANDS = -2133.98018191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46438204 eV
energy without entropy = -383.51458440 energy(sigma->0) = -383.48111616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2320709E-02 (-0.1305376E-04)
number of electron 184.0000074 magnetization
augmentation part 6.1490946 magnetization
Broyden mixing:
rms(total) = 0.28083E-02 rms(broyden)= 0.28063E-02
rms(prec ) = 0.31194E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4882
7.4417 3.5767 2.2645 2.2645 1.4729 1.4729 1.2888 1.2888 1.0325 1.0325
0.9467 0.9467 0.7432 0.7432 0.6532 0.6532 0.4388 0.4388 0.6016 0.4634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20763.15411814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29961173
PAW double counting = 18942.41503923 -18797.95635964
entropy T*S EENTRO = 0.05027108
eigenvalues EBANDS = -2133.70113084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46670275 eV
energy without entropy = -383.51697383 energy(sigma->0) = -383.48345977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1151686E-02 (-0.4267262E-05)
number of electron 184.0000074 magnetization
augmentation part 6.1490336 magnetization
Broyden mixing:
rms(total) = 0.14933E-02 rms(broyden)= 0.14913E-02
rms(prec ) = 0.16619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5372
7.7416 4.1166 2.4928 2.4928 1.8571 1.2998 1.2998 0.9903 0.9903 1.1304
1.1304 1.0199 1.0199 0.6590 0.6590 0.7230 0.7230 0.4388 0.4388 0.5944
0.4634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20763.34652771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29797252
PAW double counting = 18942.51533912 -18798.05680444
entropy T*S EENTRO = 0.05022407
eigenvalues EBANDS = -2133.50804182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46785443 eV
energy without entropy = -383.51807850 energy(sigma->0) = -383.48459579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7115260E-03 (-0.3285230E-05)
number of electron 184.0000074 magnetization
augmentation part 6.1489672 magnetization
Broyden mixing:
rms(total) = 0.11349E-02 rms(broyden)= 0.11282E-02
rms(prec ) = 0.12625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5370
7.8489 4.4147 2.4130 2.4130 1.6024 1.6024 1.3505 1.3505 1.1190 1.1190
1.0064 1.0064 1.0376 0.6550 0.6550 0.8046 0.7400 0.7400 0.4388 0.4388
0.5943 0.4634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20763.39941932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29678572
PAW double counting = 18942.22831291 -18797.77001146
entropy T*S EENTRO = 0.05025566
eigenvalues EBANDS = -2133.45447328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46856596 eV
energy without entropy = -383.51882162 energy(sigma->0) = -383.48531785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2569283E-03 (-0.7912739E-06)
number of electron 184.0000074 magnetization
augmentation part 6.1489521 magnetization
Broyden mixing:
rms(total) = 0.42423E-03 rms(broyden)= 0.42258E-03
rms(prec ) = 0.50485E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5974
8.1542 4.9111 2.5893 2.5893 2.0954 2.0954 1.2913 1.2913 1.1552 1.0976
1.0976 0.9956 0.9956 0.8354 0.8354 0.6560 0.6560 0.7336 0.7336 0.4388
0.4388 0.4634 0.5899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20763.44207996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29637437
PAW double counting = 18942.24432405 -18797.78619634
entropy T*S EENTRO = 0.05019165
eigenvalues EBANDS = -2133.41142049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46882289 eV
energy without entropy = -383.51901454 energy(sigma->0) = -383.48555344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2788767E-03 (-0.1332466E-05)
number of electron 184.0000074 magnetization
augmentation part 6.1489475 magnetization
Broyden mixing:
rms(total) = 0.59543E-03 rms(broyden)= 0.59338E-03
rms(prec ) = 0.66609E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5845
8.2472 5.0299 2.6704 2.6704 2.0201 2.0201 1.3067 1.3067 1.0167 1.0167
1.0804 1.0530 1.0530 0.9926 0.9926 0.8297 0.6553 0.6553 0.7384 0.7384
0.4388 0.4388 0.4634 0.5928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20763.47677550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29592114
PAW double counting = 18941.71111060 -18797.25302535
entropy T*S EENTRO = 0.05014782
eigenvalues EBANDS = -2133.37646430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46910176 eV
energy without entropy = -383.51924958 energy(sigma->0) = -383.48581770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6659356E-04 (-0.2138427E-06)
number of electron 184.0000074 magnetization
augmentation part 6.1489444 magnetization
Broyden mixing:
rms(total) = 0.34445E-03 rms(broyden)= 0.34419E-03
rms(prec ) = 0.38732E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6162
8.3295 5.3965 3.0156 2.6202 2.0809 2.0809 1.3229 1.3229 1.1733 1.1620
1.1620 1.1328 1.1328 1.0077 1.0077 0.8751 0.8629 0.6556 0.6556 0.7377
0.7377 0.4388 0.4388 0.4634 0.5922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20763.49366049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29614777
PAW double counting = 18941.52831109 -18797.07018440
entropy T*S EENTRO = 0.05017714
eigenvalues EBANDS = -2133.35994329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46916836 eV
energy without entropy = -383.51934550 energy(sigma->0) = -383.48589407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7548577E-04 (-0.3838117E-06)
number of electron 184.0000074 magnetization
augmentation part 6.1489470 magnetization
Broyden mixing:
rms(total) = 0.48532E-03 rms(broyden)= 0.48412E-03
rms(prec ) = 0.52391E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6304
8.5194 5.8244 3.1487 2.3381 2.3381 2.3672 1.4553 1.4553 1.1157 1.1157
0.9909 0.9909 1.0862 1.0862 1.0458 1.0458 0.8747 0.8747 0.6558 0.6558
0.7365 0.7365 0.4388 0.4388 0.4634 0.5921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20763.50108933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29614458
PAW double counting = 18941.36748994 -18796.90933034
entropy T*S EENTRO = 0.05020906
eigenvalues EBANDS = -2133.35265157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46924384 eV
energy without entropy = -383.51945290 energy(sigma->0) = -383.48598020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1989633E-04 (-0.8494525E-07)
number of electron 184.0000074 magnetization
augmentation part 6.1489521 magnetization
Broyden mixing:
rms(total) = 0.19905E-03 rms(broyden)= 0.19801E-03
rms(prec ) = 0.21912E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6261
8.5160 5.9857 3.2170 2.3725 2.2487 2.2487 1.5744 1.5744 1.2055 1.2055
1.2617 1.0116 1.0116 1.0563 1.0563 0.9863 0.9863 0.9208 0.6556 0.6556
0.7371 0.7371 0.4388 0.4388 0.4634 0.7470 0.5917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20763.50554563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29609406
PAW double counting = 18941.43751591 -18796.97938377
entropy T*S EENTRO = 0.05018546
eigenvalues EBANDS = -2133.34811359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46926374 eV
energy without entropy = -383.51944920 energy(sigma->0) = -383.48599223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1926692E-04 (-0.1165107E-06)
number of electron 184.0000074 magnetization
augmentation part 6.1489570 magnetization
Broyden mixing:
rms(total) = 0.25468E-03 rms(broyden)= 0.25371E-03
rms(prec ) = 0.27512E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6434
8.6558 6.1875 3.4618 2.5715 2.2735 2.1506 2.1506 1.3952 1.3952 1.1315
1.1315 1.0039 1.0039 1.0936 1.0878 1.0878 0.9540 0.9540 0.6557 0.6557
0.7360 0.7360 0.4388 0.4388 0.8046 0.8046 0.4634 0.5918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20763.50967804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29611443
PAW double counting = 18941.47212605 -18797.01397350
entropy T*S EENTRO = 0.05018916
eigenvalues EBANDS = -2133.34404493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46928301 eV
energy without entropy = -383.51947217 energy(sigma->0) = -383.48601273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1491815E-04 (-0.5095054E-07)
number of electron 184.0000074 magnetization
augmentation part 6.1489491 magnetization
Broyden mixing:
rms(total) = 0.10804E-03 rms(broyden)= 0.10677E-03
rms(prec ) = 0.11864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6576
8.7892 6.3938 4.0027 2.5999 2.3086 2.2218 2.2218 1.3693 1.3693 1.1503
1.1503 1.0146 1.0146 1.1462 1.0816 1.0816 0.9380 0.9380 0.6557 0.6557
0.4388 0.4388 0.7362 0.7362 0.8768 0.8768 0.8070 0.4634 0.5919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20763.51457797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29612381
PAW double counting = 18941.43533560 -18796.97716835
entropy T*S EENTRO = 0.05019858
eigenvalues EBANDS = -2133.33919342
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46929793 eV
energy without entropy = -383.51949650 energy(sigma->0) = -383.48603078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6914512E-05 (-0.3168393E-07)
number of electron 184.0000074 magnetization
augmentation part 6.1489491 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14406.33827823
-Hartree energ DENC = -20763.51732200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29611256
PAW double counting = 18941.42008186 -18796.96189024
entropy T*S EENTRO = 0.05020401
eigenvalues EBANDS = -2133.33647486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46930484 eV
energy without entropy = -383.51950885 energy(sigma->0) = -383.48603951
--------------------------------------------------------------------------------------------------------
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 -57.5826 2 -57.4183 3 -57.9647 4 -57.6545 5 -57.5636
6 -58.0275 7 -93.0630 8 -93.5198 9 -93.0458 10 -92.7746
11 -92.7660 12 -93.1859 13 -93.5828 14 -93.1337 15 -92.8183
16 -92.7848 17 -79.3646 18 -79.7063 19 -80.4333 20 -80.2470
21 -79.5220 22 -79.8184 23 -80.5047 24 -80.3071 25 -71.9717
26 -72.2116 27 -72.2389 28 -71.9326 29 -72.1478 30 -72.3234
31 -41.7011 32 -41.6072 33 -43.4080 34 -41.2170 35 -41.1720
36 -41.2775 37 -41.7601 38 -41.7962 39 -41.7294 40 -44.7546
41 -44.6909 42 -39.7524 43 -39.7409 44 -39.6979 45 -39.7705
46 -39.7133 47 -39.7972 48 -42.9136 49 -42.9268 50 -42.9076
51 -42.9740 52 -41.7768 53 -41.6920 54 -43.5475 55 -41.4112
56 -41.3588 57 -41.4965 58 -41.8220 59 -41.8491 60 -41.7973
61 -44.8255 62 -44.7571 63 -39.9079 64 -39.8411 65 -39.8441
66 -39.8204 67 -39.7331 68 -39.7854 69 -42.9044 70 -42.9109
71 -43.0307 72 -43.0446
E-fermi : -5.1770 XC(G=0): -1.0313 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0705 2.00000
2 -25.0098 2.00000
3 -24.5266 2.00000
4 -24.4530 2.00000
5 -24.1650 2.00000
6 -24.0574 2.00000
7 -23.6566 2.00000
8 -23.5253 2.00000
9 -20.5222 2.00000
10 -20.5096 2.00000
11 -20.3257 2.00000
12 -20.3239 2.00000
13 -19.5434 2.00000
14 -19.5406 2.00000
15 -17.3059 2.00000
16 -17.2258 2.00000
17 -16.8250 2.00000
18 -16.6981 2.00000
19 -16.4239 2.00000
20 -16.2744 2.00000
21 -13.7224 2.00000
22 -13.5951 2.00000
23 -13.3783 2.00000
24 -13.2301 2.00000
25 -12.8117 2.00000
26 -12.7551 2.00000
27 -12.5739 2.00000
28 -12.5162 2.00000
29 -12.2653 2.00000
30 -12.1374 2.00000
31 -11.7044 2.00000
32 -11.6234 2.00000
33 -11.4388 2.00000
34 -11.3404 2.00000
35 -11.3055 2.00000
36 -11.2894 2.00000
37 -10.5634 2.00000
38 -10.5181 2.00000
39 -10.2518 2.00000
40 -10.1746 2.00000
41 -10.0208 2.00000
42 -9.9211 2.00000
43 -9.8590 2.00000
44 -9.7823 2.00000
45 -9.6583 2.00000
46 -9.6417 2.00000
47 -9.5513 2.00000
48 -9.5209 2.00000
49 -9.4490 2.00000
50 -9.3911 2.00000
51 -9.2910 2.00000
52 -9.2014 2.00000
53 -9.1598 2.00000
54 -9.0998 2.00000
55 -9.0770 2.00000
56 -8.9395 2.00000
57 -8.8139 2.00000
58 -8.7143 2.00000
59 -8.6396 2.00000
60 -8.6355 2.00000
61 -8.4772 2.00000
62 -8.4443 2.00000
63 -8.2222 2.00000
64 -8.1789 2.00000
65 -8.1105 2.00000
66 -8.0718 2.00000
67 -7.9250 2.00000
68 -7.9232 2.00000
69 -7.8622 2.00000
70 -7.7899 2.00000
71 -7.5308 2.00000
72 -7.4650 2.00000
73 -7.4373 2.00000
74 -7.3507 2.00000
75 -7.1967 2.00000
76 -7.1115 2.00000
77 -7.0637 2.00000
78 -7.0346 2.00000
79 -6.8810 2.00000
80 -6.8508 2.00000
81 -6.7759 2.00000
82 -6.7293 2.00000
83 -6.7116 2.00000
84 -6.5617 2.00000
85 -6.1017 2.00000
86 -6.0515 2.00000
87 -5.9483 2.00000
88 -5.8902 2.00001
89 -5.3868 2.05902
90 -5.3852 2.05773
91 -5.3373 1.98077
92 -5.3122 1.90247
93 -0.8333 -0.00000
94 -0.7636 -0.00000
95 -0.3715 -0.00000
96 -0.3105 -0.00000
97 -0.1956 -0.00000
98 -0.1073 -0.00000
99 -0.0479 -0.00000
100 -0.0139 -0.00000
101 0.1500 0.00000
102 0.2525 0.00000
103 0.2876 0.00000
104 0.3435 0.00000
105 0.3867 0.00000
106 0.4088 0.00000
107 0.5251 0.00000
108 0.5364 0.00000
109 0.5619 0.00000
110 0.6134 0.00000
111 0.6530 0.00000
112 0.6697 0.00000
113 0.6776 0.00000
114 0.7048 0.00000
115 0.7526 0.00000
116 0.7799 0.00000
117 0.8072 0.00000
118 0.8212 0.00000
119 0.8400 0.00000
120 0.8564 0.00000
121 0.9116 0.00000
122 0.9229 0.00000
123 0.9369 0.00000
124 1.0520 0.00000
125 1.0658 0.00000
126 1.0830 0.00000
127 1.0972 0.00000
128 1.1175 0.00000
129 1.1619 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
10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.003 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.252 -3.073 0.102 0.203 -0.036 0.015 0.032 -0.006
-3.073 1.329 -0.077 -0.160 0.035 -0.008 -0.018 0.004
0.102 -0.077 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.036 0.035 -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 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4998.91201 3984.65259 5422.76089 645.75946 -455.67324 1350.85006
Hartree 6974.94977 6118.57170 7669.99590 545.94976 -383.94922 1301.00507
E(xc) -723.89717 -724.19201 -723.99066 0.27459 -0.30212 -0.05750
Local -13965.18877-12092.22159-15060.35708 -1183.86422 818.00009 -2653.69756
n-local -65.25271 -62.99614 -64.73939 -0.05715 -0.19533 -1.37088
augment 10.94227 10.20236 10.08008 -0.35911 1.45728 -0.05190
Kinetic 2746.42318 2742.35981 2722.62490 -7.33141 20.80118 3.61219
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3486730 -10.8605493 -10.8626249 0.3719040 0.1386509 0.2894814
in kB -1.8422677 -1.9333918 -1.9337613 0.0662062 0.0246826 0.0515334
external PRESSURE = -1.9031402 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
-----------------------------------------------------------------------------------------------
0.978E+02 -.310E+02 -.107E+03 -.967E+02 0.296E+02 0.103E+03 -.113E+01 0.136E+01 0.329E+01 0.153E-03 -.228E-04 0.153E-03
0.567E+02 0.183E+03 0.278E+02 -.563E+02 -.180E+03 -.275E+02 -.317E+00 -.305E+01 -.260E+00 0.215E-03 -.232E-04 0.838E-04
0.153E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.245E+02 -.165E+01 -.260E+01 -.254E+00 0.366E-04 -.219E-04 0.487E-05
-.130E+03 -.302E+02 -.105E+03 0.127E+03 0.304E+02 0.102E+03 0.270E+01 -.163E+00 0.258E+01 -.625E-04 0.877E-04 -.188E-04
0.714E+02 -.608E+02 -.949E+02 -.685E+02 0.602E+02 0.936E+02 -.283E+01 0.645E+00 0.124E+01 -.427E-03 0.209E-03 -.169E-03
0.530E+02 -.150E+03 -.632E+02 -.508E+02 0.149E+03 0.620E+02 -.222E+01 0.166E+01 0.125E+01 -.156E-03 -.136E-04 0.798E-04
0.833E+02 0.547E+02 -.147E+01 -.855E+02 -.565E+02 -.143E+00 0.219E+01 0.182E+01 0.161E+01 0.271E-03 -.166E-04 0.128E-03
0.116E+03 0.231E+02 -.216E+02 -.116E+03 -.259E+02 0.233E+02 0.170E+00 0.285E+01 -.164E+01 0.364E-04 -.585E-05 0.250E-04
-.236E+02 -.159E+03 0.264E+02 0.252E+02 0.162E+03 -.276E+02 -.164E+01 -.250E+01 0.121E+01 0.587E-03 -.387E-03 0.222E-03
-.470E+02 0.966E+02 0.766E+02 0.486E+02 -.975E+02 -.775E+02 -.153E+01 0.852E+00 0.961E+00 -.548E-03 0.396E-03 0.121E-03
0.167E+02 0.163E+03 -.761E+02 -.169E+02 -.165E+03 0.775E+02 0.216E+00 0.217E+01 -.140E+01 0.140E-03 0.493E-03 -.403E-03
-.355E+02 -.506E+02 -.463E+02 0.338E+02 0.533E+02 0.469E+02 0.174E+01 -.278E+01 -.617E+00 -.198E-03 0.287E-03 -.200E-03
-.415E+02 -.889E+02 -.562E+02 0.394E+02 0.886E+02 0.589E+02 0.201E+01 0.371E+00 -.264E+01 -.936E-04 0.237E-04 -.386E-04
-.209E+03 0.102E+03 0.503E+02 0.211E+03 -.104E+03 -.518E+02 -.193E+01 0.225E+01 0.147E+01 0.362E-03 0.151E-03 -.680E-03
0.531E+02 0.101E+03 0.884E+02 -.549E+02 -.102E+03 -.900E+02 0.185E+01 0.394E+00 0.159E+01 -.178E-03 -.351E-03 -.506E-03
0.746E+02 0.111E+03 -.101E+03 -.760E+02 -.112E+03 0.103E+03 0.140E+01 0.167E+00 -.195E+01 -.107E-02 -.219E-03 -.967E-03
-.866E+02 -.648E+02 0.261E+03 0.123E+03 0.621E+02 -.272E+03 -.360E+02 0.276E+01 0.104E+02 0.274E-03 -.704E-04 0.134E-03
0.750E+02 -.558E+02 -.103E+03 -.819E+02 0.529E+02 0.121E+03 0.688E+01 0.291E+01 -.176E+02 0.810E-03 -.159E-03 0.249E-03
0.639E+02 -.111E+03 0.243E+03 -.301E+02 0.102E+03 -.241E+03 -.338E+02 0.874E+01 -.166E+01 0.148E-03 -.634E-04 -.973E-04
0.233E+03 -.228E+03 -.519E+02 -.217E+03 0.261E+03 0.434E+02 -.158E+02 -.332E+02 0.853E+01 0.691E-04 -.713E-05 0.138E-03
-.337E+02 0.215E+02 0.293E+03 0.184E+02 -.502E+02 -.312E+03 0.153E+02 0.287E+02 0.186E+02 -.256E-03 0.161E-03 -.194E-03
-.207E+03 0.459E+02 -.837E+02 0.212E+03 -.443E+02 0.984E+02 -.534E+01 -.169E+01 -.147E+02 0.517E-04 0.626E-03 -.669E-03
-.857E+02 -.119E+03 0.250E+03 0.750E+02 0.864E+02 -.256E+03 0.106E+02 0.328E+02 0.557E+01 -.144E-03 -.109E-03 -.222E-03
-.309E+03 -.172E+03 -.280E+02 0.335E+03 0.158E+03 0.457E+01 -.263E+02 0.139E+02 0.234E+02 -.297E-04 -.417E-04 0.136E-04
-.532E+01 0.497E+02 -.659E+01 0.511E+01 -.513E+02 0.709E+01 0.156E+00 0.156E+01 -.472E+00 0.258E-03 0.248E-03 0.142E-03
0.971E+02 0.413E+02 -.203E+03 -.959E+02 -.565E+02 0.206E+03 -.113E+01 0.152E+02 -.310E+01 0.160E-03 0.187E-03 -.392E-03
0.140E+02 -.120E+03 0.704E+02 -.279E+02 0.121E+03 -.753E+02 0.139E+02 -.201E+00 0.482E+01 -.860E-03 -.701E-04 -.146E-03
-.396E+02 0.129E+03 -.593E-01 0.385E+02 -.130E+03 0.484E+00 0.111E+01 0.662E+00 -.428E+00 -.200E-03 -.241E-03 -.132E-02
-.677E+02 0.789E+02 -.211E+03 0.544E+02 -.842E+02 0.217E+03 0.133E+02 0.532E+01 -.607E+01 0.463E-03 0.253E-03 -.417E-03
-.729E+02 0.183E+03 0.100E+03 0.591E+02 -.184E+03 -.106E+03 0.138E+02 0.118E+01 0.593E+01 -.119E-03 -.117E-03 -.217E-03
0.438E+02 0.278E+02 -.719E+02 -.455E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.241E-04 -.963E-05 0.573E-04
0.898E+01 -.737E+02 -.428E+02 -.785E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.399E-04 0.108E-04 0.432E-04
0.452E+02 -.465E+02 0.774E+02 -.513E+02 0.498E+02 -.814E+02 0.613E+01 -.336E+01 0.395E+01 0.115E-04 0.268E-05 -.168E-04
0.264E+02 0.632E+02 -.495E+02 -.271E+02 -.655E+02 0.543E+02 0.716E+00 0.230E+01 -.482E+01 0.537E-04 -.383E-05 0.405E-04
-.364E+02 0.599E+02 0.338E+02 0.410E+02 -.618E+02 -.358E+02 -.466E+01 0.190E+01 0.196E+01 0.740E-04 -.280E-05 0.200E-04
0.493E+02 0.583E+02 0.412E+02 -.531E+02 -.600E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.256E-04 -.173E-04 -.968E-05
0.716E+02 0.143E+02 0.469E+02 -.755E+02 -.138E+02 -.505E+02 0.388E+01 -.550E+00 0.367E+01 0.309E-04 -.331E-05 0.114E-04
0.564E+02 0.406E+02 -.475E+02 -.587E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.204E-04 0.110E-04 -.940E-06
0.283E+01 0.677E+02 0.277E+02 0.422E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.493E-05 0.154E-04 0.298E-05
0.642E+02 -.602E+02 0.932E+02 -.687E+02 0.642E+02 -.989E+02 0.458E+01 -.401E+01 0.565E+01 0.243E-04 -.118E-04 -.162E-04
0.113E+03 0.211E+00 -.449E+02 -.120E+03 -.208E+01 0.483E+02 0.736E+01 0.186E+01 -.336E+01 0.236E-04 0.329E-05 0.218E-04
-.122E+02 -.344E+02 0.488E+02 0.132E+02 0.353E+02 -.516E+02 -.102E+01 -.864E+00 0.287E+01 0.729E-04 -.725E-04 0.115E-03
0.828E+01 -.628E+02 -.271E+02 -.835E+01 0.653E+02 0.291E+02 0.599E-01 -.246E+01 -.190E+01 0.772E-04 -.115E-03 -.134E-04
-.124E+02 0.412E+02 -.860E+01 0.138E+02 -.433E+02 0.102E+02 -.149E+01 0.212E+01 -.160E+01 -.192E-03 0.113E-03 -.753E-04
-.638E+01 0.229E+02 0.569E+02 0.651E+01 -.236E+02 -.600E+02 -.140E+00 0.726E+00 0.301E+01 -.774E-04 0.799E-04 0.140E-03
0.262E+02 0.599E+02 -.163E+01 -.281E+02 -.620E+02 0.384E+00 0.194E+01 0.205E+01 0.125E+01 0.733E-04 0.977E-04 -.153E-04
-.164E+02 0.440E+02 -.318E+02 0.189E+02 -.455E+02 0.330E+02 -.247E+01 0.146E+01 -.124E+01 -.757E-04 0.114E-03 -.124E-03
0.862E+02 -.192E+02 -.263E+02 -.930E+02 0.214E+02 0.251E+02 0.675E+01 -.225E+01 0.112E+01 0.127E-03 -.117E-04 -.247E-04
-.184E+02 -.432E+02 -.788E+02 0.218E+02 0.474E+02 0.835E+02 -.338E+01 -.421E+01 -.473E+01 -.397E-04 -.334E-04 -.134E-03
-.407E+02 -.386E+02 0.694E+02 0.456E+02 0.407E+02 -.743E+02 -.490E+01 -.217E+01 0.484E+01 -.253E-03 -.809E-04 0.140E-03
0.161E+01 -.545E+02 -.592E+02 -.503E+00 0.577E+02 0.656E+02 -.119E+01 -.323E+01 -.635E+01 -.151E-03 -.127E-03 -.223E-03
-.208E+02 -.105E+02 -.859E+02 0.203E+02 0.106E+02 0.911E+02 0.552E+00 -.102E+00 -.523E+01 -.223E-04 0.431E-04 0.140E-04
-.941E+02 0.160E+02 -.782E+01 0.990E+02 -.178E+02 0.697E+01 -.490E+01 0.182E+01 0.845E+00 0.500E-05 0.185E-04 -.194E-04
-.369E+02 -.628E+02 0.747E+02 0.399E+02 0.696E+02 -.775E+02 -.300E+01 -.685E+01 0.288E+01 -.271E-04 0.221E-04 -.301E-04
0.137E+02 -.447E+01 -.821E+02 -.137E+02 0.348E+01 0.875E+02 0.642E-01 0.102E+01 -.531E+01 -.995E-04 0.881E-04 -.223E-04
0.387E+02 0.248E+02 0.382E+01 -.419E+02 -.286E+02 -.618E+01 0.323E+01 0.372E+01 0.237E+01 -.173E-03 0.459E-04 -.935E-04
0.394E+02 -.664E+02 -.107E+02 -.415E+02 0.712E+02 0.987E+01 0.214E+01 -.479E+01 0.806E+00 -.956E-04 0.893E-05 -.317E-04
0.109E+02 -.821E+02 0.140E+02 -.111E+02 0.870E+02 -.161E+02 0.170E+00 -.493E+01 0.214E+01 -.284E-04 -.598E-04 0.316E-04
0.400E+01 -.356E+02 -.735E+02 -.377E+01 0.361E+02 0.789E+02 -.228E+00 -.554E+00 -.532E+01 -.339E-04 -.707E-05 -.639E-05
0.618E+02 -.152E+02 -.426E+00 -.665E+02 0.129E+02 -.675E+00 0.474E+01 0.232E+01 0.110E+01 -.794E-05 0.238E-05 0.167E-04
-.357E+02 -.890E+02 0.868E+02 0.377E+02 0.953E+02 -.919E+02 -.204E+01 -.627E+01 0.504E+01 -.259E-04 -.400E-04 -.174E-04
-.375E+02 -.904E+02 -.711E+02 0.379E+02 0.965E+02 0.769E+02 -.350E+00 -.606E+01 -.570E+01 -.119E-04 -.240E-04 0.590E-05
-.470E+02 0.151E+02 0.513E+02 0.477E+02 -.153E+02 -.543E+02 -.723E+00 0.156E+00 0.298E+01 0.375E-04 0.360E-05 -.769E-04
-.716E+02 0.256E+02 -.192E+02 0.741E+02 -.265E+02 0.209E+02 -.243E+01 0.841E+00 -.170E+01 0.148E-03 0.894E-05 -.137E-03
0.370E+02 0.444E+02 0.597E-02 -.396E+02 -.457E+02 0.984E+00 0.263E+01 0.134E+01 -.985E+00 -.627E-04 -.285E-04 -.987E-04
0.649E+01 0.176E+01 0.527E+02 -.702E+01 0.186E-01 -.552E+02 0.538E+00 -.179E+01 0.249E+01 -.513E-04 -.264E-04 -.290E-04
0.363E+02 -.228E+01 -.284E+02 -.386E+02 0.429E+01 0.286E+02 0.232E+01 -.201E+01 -.193E+00 -.297E-03 0.118E-03 -.137E-03
0.181E+02 0.575E+02 -.252E+02 -.192E+02 -.603E+02 0.255E+02 0.110E+01 0.285E+01 -.389E+00 -.175E-03 -.175E-03 -.127E-03
-.287E+02 -.579E+02 -.553E+02 0.301E+02 0.647E+02 0.569E+02 -.133E+01 -.686E+01 -.166E+01 0.123E-03 0.616E-03 0.129E-03
-.761E+02 0.573E+02 -.449E+02 0.818E+02 -.615E+02 0.464E+02 -.567E+01 0.414E+01 -.147E+01 0.507E-03 -.328E-03 0.935E-04
-.705E+02 0.118E+02 0.649E+02 0.756E+02 -.102E+02 -.696E+02 -.515E+01 -.153E+01 0.478E+01 -.529E-04 -.153E-04 0.382E-04
-.352E+02 0.833E+02 -.330E+02 0.372E+02 -.887E+02 0.373E+02 -.194E+01 0.538E+01 -.431E+01 -.325E-04 0.400E-04 -.796E-04
-----------------------------------------------------------------------------------------------
0.390E+02 -.586E+02 -.316E+02 0.227E-12 0.156E-12 0.149E-12 -.390E+02 0.586E+02 0.316E+02 -.786E-03 0.145E-02 -.580E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30820 10.55547 4.77345 0.007371 -0.003122 -0.006432
7.86739 7.95240 4.04102 0.000173 -0.015649 0.005892
3.96141 9.13100 3.29297 -0.000045 -0.005134 -0.002090
19.49817 12.76125 7.41615 0.032196 0.029692 0.005680
16.60942 11.60966 7.44332 0.028900 0.021160 0.004441
17.99933 15.50393 7.41425 -0.002828 -0.006360 -0.000809
7.92555 9.81547 4.14687 0.015109 -0.000866 -0.004505
4.90786 10.72531 3.55829 0.004966 -0.020084 0.011566
10.66997 10.80079 5.28790 -0.012100 -0.031714 -0.009914
13.33825 9.50689 5.29452 0.047146 -0.002982 0.018946
11.10105 8.45724 7.15435 -0.002924 0.001072 -0.009111
18.31629 11.48539 6.69995 0.020028 0.008067 -0.026991
19.42738 14.49433 6.74390 -0.034539 -0.005040 -0.024226
19.22201 8.43201 6.64464 0.018235 0.001746 -0.013449
17.27503 6.40382 5.58768 0.014302 0.025702 -0.011079
17.12167 7.32257 8.51321 0.006606 -0.018883 0.011829
8.30317 10.47582 2.67916 -0.004268 -0.005771 -0.017524
9.12593 10.22123 5.21024 -0.016890 0.003335 -0.003859
5.64289 11.24156 2.14438 -0.006742 0.009278 -0.013471
3.84779 11.94645 3.96337 -0.015326 0.011807 0.009964
18.24039 11.65077 5.05296 -0.013057 0.010746 0.053411
18.90532 9.99022 7.06246 0.015102 -0.004183 0.002488
19.29930 14.27874 5.08633 0.012584 -0.000814 0.008180
20.85388 15.32210 6.97867 0.026738 -0.005380 -0.018595
11.71172 9.54186 5.91231 -0.057480 -0.013134 0.021092
10.22694 9.21318 8.43442 0.005946 0.000661 0.012208
13.98989 11.10335 5.38019 -0.044916 0.036198 -0.038688
17.86177 7.38903 6.91569 -0.008604 -0.006426 -0.005152
18.17818 7.69713 9.81760 -0.003387 0.010918 -0.000551
18.32627 5.15031 5.02774 -0.005451 -0.008333 0.010638
5.96039 9.98287 5.65030 -0.005193 0.000399 0.003879
6.54413 11.57182 5.13594 0.001181 0.006027 -0.000707
7.53834 10.87989 2.21775 0.001838 -0.003195 0.000412
7.71278 7.49192 5.02805 -0.005210 -0.006029 0.010585
8.81873 7.57078 3.64003 0.000259 0.002328 -0.000855
7.06439 7.60982 3.37099 -0.006571 0.001862 -0.005461
3.16603 9.25482 2.54179 0.001908 0.001547 0.003363
3.49516 8.77577 4.22574 0.001123 0.006388 -0.004591
4.63352 8.33471 2.93846 -0.005578 0.000186 0.001948
5.08761 11.70370 1.49653 0.001686 -0.000372 0.002729
2.99575 11.70023 4.35402 0.006039 -0.006497 -0.000463
11.16168 11.19889 3.94046 0.005783 0.009249 -0.012850
10.63638 11.97581 6.20275 -0.001864 0.027321 0.023493
14.06634 8.46434 6.08691 -0.009969 0.011217 -0.014473
13.40893 9.16226 3.84715 -0.016495 -0.043935 -0.066851
10.15697 7.47435 6.54950 0.000997 -0.001754 -0.001610
12.28545 7.77210 7.74261 0.002555 -0.000114 -0.001729
9.27884 9.54303 8.27078 -0.018198 -0.000372 -0.008286
10.70675 9.82114 9.09449 -0.000115 0.001326 0.002405
14.68891 11.40216 4.70430 0.016634 -0.025299 -0.080313
14.16685 11.54790 6.27687 -0.085242 0.014104 0.032040
19.37387 12.79196 8.51233 0.002414 -0.001689 -0.001225
20.51979 12.38653 7.22968 0.027914 0.005899 -0.002020
18.61331 12.49713 4.72566 -0.010999 -0.014678 0.005925
16.60735 11.41015 8.52310 0.034640 0.018228 0.075753
15.95801 10.86564 6.96524 0.024368 -0.049613 0.014028
16.17027 12.60550 7.27305 0.015172 -0.003453 0.018890
17.97645 16.51239 6.97316 0.002140 0.001125 0.001019
18.06076 15.61388 8.50863 0.001063 0.004430 -0.006157
17.03701 15.02059 7.18657 0.004971 0.005519 0.001411
19.53858 15.02702 4.51679 0.001330 -0.002197 0.000645
20.86574 16.02220 7.64764 0.000661 0.026909 0.024433
19.56842 8.33149 5.19251 -0.002290 0.002418 0.015818
20.39837 8.02478 7.46614 -0.002225 0.001356 0.001678
16.02252 5.76438 6.08003 -0.010499 -0.004586 0.004946
17.03006 7.26127 4.39344 0.000567 -0.004154 0.007657
16.00571 8.30972 8.60645 -0.004162 -0.001908 0.006060
16.60621 5.93280 8.68805 0.006785 0.008241 -0.001608
18.37569 8.66947 10.04080 -0.001068 -0.009253 -0.002897
18.98919 7.11557 10.01401 0.000350 0.002325 0.001030
19.06457 5.37159 4.36386 0.001090 0.000271 -0.005411
18.61211 4.39437 5.64654 -0.004633 0.003916 -0.012527
-----------------------------------------------------------------------------------
total drift: -0.007962 -0.010698 -0.003407
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4693048399 eV
energy without entropy= -383.5195088521 energy(sigma->0) = -383.48603951
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.494 0.013 2.179
5 0.673 1.509 0.017 2.199
6 0.671 1.504 0.017 2.192
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.949
9 0.678 0.962 0.266 1.905
10 0.679 0.987 0.240 1.905
11 0.679 0.981 0.235 1.895
12 0.666 0.961 0.336 1.963
13 0.672 0.959 0.318 1.950
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.236 1.895
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 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 2.947 0.010 4.201
22 1.234 2.978 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.195 0.006 3.175
26 0.964 2.235 0.014 3.212
27 0.965 2.236 0.014 3.215
28 0.975 2.195 0.006 3.175
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.165
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 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 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.78 3.03 91.92
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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): 751.900
User time (sec): 671.551
System time (sec): 80.349
Elapsed time (sec): 751.817
Maximum memory used (kb): 1302952.
Average memory used (kb): N/A
Minor page faults: 410785
Major page faults: 0
Voluntary context switches: 12666