./iterations/neb0_image04_iter14_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:10:19
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 0.352- 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- 66 1.49 65 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 0.499 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 0.419- 27 1.02
52 0.646 0.640 0.568- 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 0.570 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 0.636 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)
0.210270140 0.527764990 0.318221970
0.262238840 0.397604140 0.269389910
0.132039850 0.456546790 0.219510550
0.649948530 0.638071200 0.494435140
0.553574480 0.580450630 0.496059900
0.599982930 0.775181470 0.494298410
0.264192550 0.490774730 0.276428890
0.163584380 0.536260150 0.237230660
0.355656340 0.540006330 0.352494840
0.444680180 0.475398490 0.353046430
0.370024120 0.422864570 0.476926270
0.610522900 0.574258230 0.446625240
0.647570850 0.724710730 0.449592160
0.640744840 0.421598450 0.442955610
0.575849890 0.320196710 0.372512320
0.570729440 0.366114930 0.567535410
0.276784010 0.523844620 0.178602790
0.304177020 0.511059450 0.347355020
0.188082380 0.562078180 0.142945370
0.128240270 0.597358540 0.264187590
0.608055480 0.582529330 0.336904200
0.630169350 0.499498040 0.470834280
0.643297670 0.713942740 0.339115830
0.695159800 0.766087870 0.465252030
0.390376570 0.477075890 0.394137990
0.340896680 0.460669740 0.562294040
0.466443640 0.555201710 0.358857090
0.595400990 0.369440560 0.461062030
0.605950940 0.384864590 0.654512400
0.610884580 0.257512990 0.335217070
0.198666790 0.499146800 0.376696270
0.218119180 0.578591540 0.342399910
0.251267690 0.543989440 0.147858410
0.257083770 0.374607960 0.335218560
0.293955120 0.378559270 0.242636030
0.235468730 0.380490760 0.224703920
0.105525460 0.462731920 0.169442690
0.116501400 0.438788500 0.281690160
0.154443880 0.416737730 0.195880440
0.169584290 0.585182350 0.099750370
0.099851570 0.585022820 0.290242490
0.372052400 0.559949050 0.262634620
0.354534990 0.598815340 0.413527770
0.468866650 0.423187840 0.405801380
0.446951930 0.458119640 0.256424450
0.338552070 0.373710560 0.436624150
0.409502760 0.388611670 0.516174170
0.309281620 0.477153300 0.551366750
0.356896470 0.491059200 0.606300000
0.489645480 0.570117240 0.313503090
0.472313060 0.577399460 0.418726370
0.645798060 0.639597350 0.567511060
0.684002740 0.619303640 0.481993260
0.620451840 0.624852820 0.315064570
0.553574600 0.570483240 0.568111830
0.531760740 0.543300610 0.464212410
0.538989960 0.630293570 0.484852810
0.599226050 0.825609040 0.464903850
0.602036070 0.780689060 0.567247920
0.567911220 0.751017200 0.479115470
0.651291490 0.751346480 0.301147830
0.695531440 0.801117390 0.509875700
0.652287480 0.416564290 0.346187100
0.679943280 0.401233060 0.497739930
0.534085550 0.288205510 0.405367150
0.567680710 0.363061610 0.292921100
0.533539520 0.415489510 0.573764480
0.553545040 0.296662440 0.579223890
0.612529980 0.433465040 0.669411260
0.632975210 0.355771770 0.667602970
0.635500250 0.268574910 0.290953860
0.620421640 0.219725220 0.376456270
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)
0.21027014 0.52776499 0.31822197
0.26223884 0.39760414 0.26938991
0.13203985 0.45654679 0.21951055
0.64994853 0.63807120 0.49443514
0.55357448 0.58045063 0.49605990
0.59998293 0.77518147 0.49429841
0.26419255 0.49077473 0.27642889
0.16358438 0.53626015 0.23723066
0.35565634 0.54000633 0.35249484
0.44468018 0.47539849 0.35304643
0.37002412 0.42286457 0.47692627
0.61052290 0.57425823 0.44662524
0.64757085 0.72471073 0.44959216
0.64074484 0.42159845 0.44295561
0.57584989 0.32019671 0.37251232
0.57072944 0.36611493 0.56753541
0.27678401 0.52384462 0.17860279
0.30417702 0.51105945 0.34735502
0.18808238 0.56207818 0.14294537
0.12824027 0.59735854 0.26418759
0.60805548 0.58252933 0.33690420
0.63016935 0.49949804 0.47083428
0.64329767 0.71394274 0.33911583
0.69515980 0.76608787 0.46525203
0.39037657 0.47707589 0.39413799
0.34089668 0.46066974 0.56229404
0.46644364 0.55520171 0.35885709
0.59540099 0.36944056 0.46106203
0.60595094 0.38486459 0.65451240
0.61088458 0.25751299 0.33521707
0.19866679 0.49914680 0.37669627
0.21811918 0.57859154 0.34239991
0.25126769 0.54398944 0.14785841
0.25708377 0.37460796 0.33521856
0.29395512 0.37855927 0.24263603
0.23546873 0.38049076 0.22470392
0.10552546 0.46273192 0.16944269
0.11650140 0.43878850 0.28169016
0.15444388 0.41673773 0.19588044
0.16958429 0.58518235 0.09975037
0.09985157 0.58502282 0.29024249
0.37205240 0.55994905 0.26263462
0.35453499 0.59881534 0.41352777
0.46886665 0.42318784 0.40580138
0.44695193 0.45811964 0.25642445
0.33855207 0.37371056 0.43662415
0.40950276 0.38861167 0.51617417
0.30928162 0.47715330 0.55136675
0.35689647 0.49105920 0.60630000
0.48964548 0.57011724 0.31350309
0.47231306 0.57739946 0.41872637
0.64579806 0.63959735 0.56751106
0.68400274 0.61930364 0.48199326
0.62045184 0.62485282 0.31506457
0.55357460 0.57048324 0.56811183
0.53176074 0.54330061 0.46421241
0.53898996 0.63029357 0.48485281
0.59922605 0.82560904 0.46490385
0.60203607 0.78068906 0.56724792
0.56791122 0.75101720 0.47911547
0.65129149 0.75134648 0.30114783
0.69553144 0.80111739 0.50987570
0.65228748 0.41656429 0.34618710
0.67994328 0.40123306 0.49773993
0.53408555 0.28820551 0.40536715
0.56768071 0.36306161 0.29292110
0.53353952 0.41548951 0.57376448
0.55354504 0.29666244 0.57922389
0.61252998 0.43346504 0.66941126
0.63297521 0.35577177 0.66760297
0.63550025 0.26857491 0.29095386
0.62042164 0.21972522 0.37645627
position of ions in cartesian coordinates (Angst):
6.30810420 10.55529980 4.77332955
7.86716520 7.95208280 4.04084865
3.96119550 9.13093580 3.29265825
19.49845590 12.76142400 7.41652710
16.60723440 11.60901260 7.44089850
17.99948790 15.50362940 7.41447615
7.92577650 9.81549460 4.14643335
4.90753140 10.72520300 3.55845990
10.66969020 10.80012660 5.28742260
13.34040540 9.50796980 5.29569645
11.10072360 8.45729140 7.15389405
18.31568700 11.48516460 6.69937860
19.42712550 14.49421460 6.74388240
19.22234520 8.43196900 6.64433415
17.27549670 6.40393420 5.58768480
17.12188320 7.32229860 8.51303115
8.30352030 10.47689240 2.67904185
9.12531060 10.22118900 5.21032530
5.64247140 11.24156360 2.14418055
3.84720810 11.94717080 3.96281385
18.24166440 11.65058660 5.05356300
18.90508050 9.98996080 7.06251420
19.29893010 14.27885480 5.08673745
20.85479400 15.32175740 6.97878045
11.71129710 9.54151780 5.91206985
10.22690040 9.21339480 8.43441060
13.99330920 11.10403420 5.38285635
17.86202970 7.38881120 6.91593045
18.17852820 7.69729180 9.81768600
18.32653740 5.15025980 5.02825605
5.96000370 9.98293600 5.65044405
6.54357540 11.57183080 5.13599865
7.53803070 10.87978880 2.21787615
7.71251310 7.49215920 5.02827840
8.81865360 7.57118540 3.63954045
7.06406190 7.60981520 3.37055880
3.16576380 9.25463840 2.54164035
3.49504200 8.77577000 4.22535240
4.63331640 8.33475460 2.93820660
5.08752870 11.70364700 1.49625555
2.99554710 11.70045640 4.35363735
11.16157200 11.19898100 3.93951930
10.63604970 11.97630680 6.20291655
14.06599950 8.46375680 6.08702070
13.40855790 9.16239280 3.84636675
10.15656210 7.47421120 6.54936225
12.28508280 7.77223340 7.74261255
9.27844860 9.54306600 8.27050125
10.70689410 9.82118400 9.09450000
14.68936440 11.40234480 4.70254635
14.16939180 11.54798920 6.28089555
19.37394180 12.79194700 8.51266590
20.52008220 12.38607280 7.22989890
18.61355520 12.49705640 4.72596855
16.60723800 11.40966480 8.52167745
15.95282220 10.86601220 6.96318615
16.16969880 12.60587140 7.27279215
17.97678150 16.51218080 6.97355775
18.06108210 15.61378120 8.50871880
17.03733660 15.02034400 7.18673205
19.53874470 15.02692960 4.51721745
20.86594320 16.02234780 7.64813550
19.56862440 8.33128580 5.19280650
20.39829840 8.02466120 7.46609895
16.02256650 5.76411020 6.08050725
17.03042130 7.26123220 4.39381650
16.00618560 8.30979020 8.60646720
16.60635120 5.93324880 8.68835835
18.37589940 8.66930080 10.04116890
18.98925630 7.11543540 10.01404455
19.06500750 5.37149820 4.36430790
18.61264920 4.39450440 5.64684405
--------------------------------------------------------------------------------------------------------
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 1428 (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) : 0.1449676E+04 (-0.4420149E+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 = 14405.32602397
-Hartree energ DENC = -19923.00481274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95589836
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00996884
eigenvalues EBANDS = -1102.46059025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.67644037 eV
energy without entropy = 1449.66647152 energy(sigma->0) = 1449.67311742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224264E+04 (-0.1149639E+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 = 14405.32602397
-Hartree energ DENC = -19923.00481274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95589836
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05523912
eigenvalues EBANDS = -2326.76956204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.41273886 eV
energy without entropy = 225.35749974 energy(sigma->0) = 225.39432582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5877656E+03 (-0.5844390E+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 = 14405.32602397
-Hartree energ DENC = -19923.00481274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95589836
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02186828
eigenvalues EBANDS = -2914.50180325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.35287319 eV
energy without entropy = -362.37474147 energy(sigma->0) = -362.36016262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7095914E+02 (-0.7069811E+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 = 14405.32602397
-Hartree energ DENC = -19923.00481274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95589836
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03927055
eigenvalues EBANDS = -2985.47834835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.31201602 eV
energy without entropy = -433.35128657 energy(sigma->0) = -433.32510621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1587919E+01 (-0.1585477E+01)
number of electron 184.0000095 magnetization
augmentation part 8.2851610 magnetization
Broyden mixing:
rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01
rms(prec ) = 0.44208E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -19923.00481274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95589836
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03952988
eigenvalues EBANDS = -2987.06652624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.89993458 eV
energy without entropy = -434.93946446 energy(sigma->0) = -434.91311120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4588141E+02 (-0.1476221E+02)
number of electron 184.0000079 magnetization
augmentation part 6.3925796 magnetization
Broyden mixing:
rms(total) = 0.20803E+01 rms(broyden)= 0.20795E+01
rms(prec ) = 0.21186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1514
1.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20351.41644381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.23636785
PAW double counting = 10124.08884908 -9978.59707760
entropy T*S EENTRO = 0.04952139
eigenvalues EBANDS = -2532.94746939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01852292 eV
energy without entropy = -389.06804430 energy(sigma->0) = -389.03503005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3450521E+01 (-0.1348894E+01)
number of electron 184.0000077 magnetization
augmentation part 6.1004805 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
1.2870 1.2870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20494.41342474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.43411410
PAW double counting = 15022.86495218 -14878.09588682
entropy T*S EENTRO = 0.02881497
eigenvalues EBANDS = -2393.95430089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56800163 eV
energy without entropy = -385.59681661 energy(sigma->0) = -385.57760662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1463040E+01 (-0.2156595E+00)
number of electron 184.0000077 magnetization
augmentation part 6.1960427 magnetization
Broyden mixing:
rms(total) = 0.43404E+00 rms(broyden)= 0.43397E+00
rms(prec ) = 0.45333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4740
2.2734 1.0743 1.0743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20567.74511767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.40285713
PAW double counting = 17237.43392650 -17092.87589851
entropy T*S EENTRO = 0.03929556
eigenvalues EBANDS = -2322.92775424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10496167 eV
energy without entropy = -384.14425723 energy(sigma->0) = -384.11806019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5396763E+00 (-0.1600778E+00)
number of electron 184.0000077 magnetization
augmentation part 6.1686786 magnetization
Broyden mixing:
rms(total) = 0.13470E+00 rms(broyden)= 0.13455E+00
rms(prec ) = 0.15336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3145
2.2850 1.1095 0.9317 0.9317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20650.60718838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58950027
PAW double counting = 18929.66623361 -18785.41566186
entropy T*S EENTRO = 0.02382155
eigenvalues EBANDS = -2243.38972008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56528533 eV
energy without entropy = -383.58910687 energy(sigma->0) = -383.57322584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6991013E-01 (-0.2853318E-01)
number of electron 184.0000078 magnetization
augmentation part 6.1607717 magnetization
Broyden mixing:
rms(total) = 0.10691E+00 rms(broyden)= 0.10672E+00
rms(prec ) = 0.12395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1941
2.3135 1.0622 1.0622 0.7664 0.7664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20667.30148386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00912273
PAW double counting = 18985.05284624 -18840.77162903
entropy T*S EENTRO = 0.03779822
eigenvalues EBANDS = -2227.08975906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49537520 eV
energy without entropy = -383.53317342 energy(sigma->0) = -383.50797461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2012212E-01 (-0.3219135E-01)
number of electron 184.0000076 magnetization
augmentation part 6.1561144 magnetization
Broyden mixing:
rms(total) = 0.10151E+00 rms(broyden)= 0.10129E+00
rms(prec ) = 0.11922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1760
2.2624 1.1003 1.1003 1.2979 0.9250 0.3702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20676.24753205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21943346
PAW double counting = 19016.13025379 -18871.82766667
entropy T*S EENTRO = 0.04192237
eigenvalues EBANDS = -2218.35939355
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47525308 eV
energy without entropy = -383.51717545 energy(sigma->0) = -383.48922720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1826017E-01 (-0.3004403E-01)
number of electron 184.0000077 magnetization
augmentation part 6.1597376 magnetization
Broyden mixing:
rms(total) = 0.94019E-01 rms(broyden)= 0.93751E-01
rms(prec ) = 0.10724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1191
2.1332 1.7819 1.0606 1.0606 0.7332 0.7332 0.3309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20690.86707029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43988937
PAW double counting = 19003.34971242 -18858.99161887
entropy T*S EENTRO = 0.04136631
eigenvalues EBANDS = -2203.99700140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45699290 eV
energy without entropy = -383.49835921 energy(sigma->0) = -383.47078167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2514131E-01 (-0.8653257E-02)
number of electron 184.0000078 magnetization
augmentation part 6.1554855 magnetization
Broyden mixing:
rms(total) = 0.59714E-01 rms(broyden)= 0.59498E-01
rms(prec ) = 0.72459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0945
2.1132 2.1132 1.0849 1.0849 0.6992 0.6992 0.4806 0.4806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20700.25267865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61095847
PAW double counting = 18993.40377987 -18849.02447341
entropy T*S EENTRO = 0.04583907
eigenvalues EBANDS = -2194.78300650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43185159 eV
energy without entropy = -383.47769066 energy(sigma->0) = -383.44713128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9899205E-02 (-0.3625186E-02)
number of electron 184.0000077 magnetization
augmentation part 6.1536269 magnetization
Broyden mixing:
rms(total) = 0.39711E-01 rms(broyden)= 0.39638E-01
rms(prec ) = 0.50458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1910
2.5484 2.5484 1.0936 1.0936 0.8833 0.8833 0.8011 0.4338 0.4338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20711.93191534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79990851
PAW double counting = 18984.85530751 -18840.44963949
entropy T*S EENTRO = 0.04476221
eigenvalues EBANDS = -2183.30810536
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42195239 eV
energy without entropy = -383.46671460 energy(sigma->0) = -383.43687313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3031948E-02 (-0.2642246E-02)
number of electron 184.0000077 magnetization
augmentation part 6.1506284 magnetization
Broyden mixing:
rms(total) = 0.34242E-01 rms(broyden)= 0.34073E-01
rms(prec ) = 0.41281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
2.6690 2.6690 1.1245 1.1245 0.9955 0.8146 0.8146 0.5314 0.5314 0.3984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20730.07085525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06408620
PAW double counting = 18962.67622716 -18818.23582633
entropy T*S EENTRO = 0.04643441
eigenvalues EBANDS = -2165.46671618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41892044 eV
energy without entropy = -383.46535485 energy(sigma->0) = -383.43439858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1664879E-02 (-0.6685837E-03)
number of electron 184.0000077 magnetization
augmentation part 6.1503506 magnetization
Broyden mixing:
rms(total) = 0.18563E-01 rms(broyden)= 0.18494E-01
rms(prec ) = 0.24924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1801
3.1774 2.5796 1.0892 1.0892 0.8763 0.8763 0.9470 0.7599 0.7599 0.4129
0.4129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20735.82762928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13196473
PAW double counting = 18955.84083011 -18811.39407372
entropy T*S EENTRO = 0.04774945
eigenvalues EBANDS = -2159.78715616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42058532 eV
energy without entropy = -383.46833477 energy(sigma->0) = -383.43650180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5926577E-02 (-0.4110822E-03)
number of electron 184.0000077 magnetization
augmentation part 6.1495121 magnetization
Broyden mixing:
rms(total) = 0.14598E-01 rms(broyden)= 0.14583E-01
rms(prec ) = 0.19484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
3.3759 2.5406 1.2257 1.2257 1.0264 0.8404 0.8404 0.8372 0.8372 0.6512
0.4596 0.3989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20743.66018961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20130270
PAW double counting = 18937.64103410 -18793.18447157
entropy T*S EENTRO = 0.05023052
eigenvalues EBANDS = -2152.04214759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42651190 eV
energy without entropy = -383.47674241 energy(sigma->0) = -383.44325540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6992304E-02 (-0.2986947E-03)
number of electron 184.0000077 magnetization
augmentation part 6.1488268 magnetization
Broyden mixing:
rms(total) = 0.10907E-01 rms(broyden)= 0.10884E-01
rms(prec ) = 0.14659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2277
3.6047 2.5408 1.5608 1.3748 0.9819 0.9819 0.9837 0.9837 0.7491 0.7491
0.5942 0.4011 0.4539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20748.54430598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23588323
PAW double counting = 18932.77837539 -18788.32192468
entropy T*S EENTRO = 0.05087002
eigenvalues EBANDS = -2147.20013174
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43350420 eV
energy without entropy = -383.48437422 energy(sigma->0) = -383.45046087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9087147E-02 (-0.3869727E-03)
number of electron 184.0000077 magnetization
augmentation part 6.1487560 magnetization
Broyden mixing:
rms(total) = 0.16412E-01 rms(broyden)= 0.16380E-01
rms(prec ) = 0.18436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1908
3.7260 2.4860 1.2976 1.2976 0.8654 0.8654 1.0662 1.0036 1.0036 0.7985
0.7985 0.6077 0.4552 0.4002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20753.41104055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25856437
PAW double counting = 18929.40949934 -18784.95208925
entropy T*S EENTRO = 0.04946540
eigenvalues EBANDS = -2142.36472023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44259135 eV
energy without entropy = -383.49205675 energy(sigma->0) = -383.45907982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.6423803E-03 (-0.3150501E-03)
number of electron 184.0000077 magnetization
augmentation part 6.1492716 magnetization
Broyden mixing:
rms(total) = 0.72597E-02 rms(broyden)= 0.72196E-02
rms(prec ) = 0.97785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2120
4.1513 2.5036 1.9060 0.9496 0.9496 1.2854 1.0744 1.0744 0.7461 0.7461
0.7565 0.7565 0.3947 0.4425 0.4425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20753.67941708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26432526
PAW double counting = 18929.46137952 -18785.00260051
entropy T*S EENTRO = 0.05061219
eigenvalues EBANDS = -2142.10397791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44194897 eV
energy without entropy = -383.49256116 energy(sigma->0) = -383.45881970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7590810E-02 (-0.1298090E-03)
number of electron 184.0000077 magnetization
augmentation part 6.1487547 magnetization
Broyden mixing:
rms(total) = 0.80253E-02 rms(broyden)= 0.80163E-02
rms(prec ) = 0.92979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3049
5.2556 2.6193 2.3298 1.1261 1.1261 1.1445 1.0484 1.0484 0.8538 0.8538
0.7078 0.7078 0.6950 0.3988 0.4757 0.4875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20757.61001991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28001635
PAW double counting = 18928.53132987 -18784.07237396
entropy T*S EENTRO = 0.05005294
eigenvalues EBANDS = -2138.19627463
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44953978 eV
energy without entropy = -383.49959272 energy(sigma->0) = -383.46622409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5510956E-02 (-0.5600179E-04)
number of electron 184.0000077 magnetization
augmentation part 6.1485844 magnetization
Broyden mixing:
rms(total) = 0.63599E-02 rms(broyden)= 0.63563E-02
rms(prec ) = 0.72189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3640
5.8640 2.6476 2.1287 1.9542 1.2093 1.2093 0.9286 0.9286 1.0305 1.0305
0.7326 0.7326 0.7094 0.7094 0.3988 0.5015 0.4719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20760.22783416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28894991
PAW double counting = 18927.77066797 -18783.31061547
entropy T*S EENTRO = 0.04993238
eigenvalues EBANDS = -2135.59388092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45505073 eV
energy without entropy = -383.50498311 energy(sigma->0) = -383.47169486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6548319E-02 (-0.1128852E-03)
number of electron 184.0000077 magnetization
augmentation part 6.1485414 magnetization
Broyden mixing:
rms(total) = 0.39421E-02 rms(broyden)= 0.39215E-02
rms(prec ) = 0.45314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3765
6.3704 2.9769 2.4373 1.3416 1.3065 1.3065 1.0766 1.0766 0.9309 0.9309
0.7551 0.7551 0.7052 0.7052 0.7309 0.3989 0.5024 0.4697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20761.40073285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28286459
PAW double counting = 18931.63783613 -18787.17723668
entropy T*S EENTRO = 0.05039168
eigenvalues EBANDS = -2134.42245149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46159905 eV
energy without entropy = -383.51199073 energy(sigma->0) = -383.47839628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1538165E-02 (-0.3712293E-04)
number of electron 184.0000077 magnetization
augmentation part 6.1485244 magnetization
Broyden mixing:
rms(total) = 0.35742E-02 rms(broyden)= 0.35643E-02
rms(prec ) = 0.40143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3714
6.6979 3.0457 2.4543 1.3702 1.3702 1.1818 1.1818 1.2016 0.9024 0.9024
0.7348 0.7348 0.8027 0.8027 0.6387 0.6387 0.3990 0.4650 0.5313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20761.82198031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28103270
PAW double counting = 18932.65437881 -18788.19365674
entropy T*S EENTRO = 0.04996249
eigenvalues EBANDS = -2134.00060372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46313722 eV
energy without entropy = -383.51309971 energy(sigma->0) = -383.47979138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1528716E-02 (-0.7566737E-05)
number of electron 184.0000077 magnetization
augmentation part 6.1485158 magnetization
Broyden mixing:
rms(total) = 0.32951E-02 rms(broyden)= 0.32940E-02
rms(prec ) = 0.36856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4354
7.2360 3.4545 2.3587 1.7022 1.7022 1.2795 1.1604 1.1604 0.9536 0.9536
0.7898 0.7898 0.6902 0.6902 0.8690 0.7678 0.7678 0.3990 0.4664 0.5170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20762.03207230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27928960
PAW double counting = 18933.52420363 -18789.06307737
entropy T*S EENTRO = 0.04995779
eigenvalues EBANDS = -2133.79069684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46466593 eV
energy without entropy = -383.51462372 energy(sigma->0) = -383.48131853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2065550E-02 (-0.1414482E-04)
number of electron 184.0000077 magnetization
augmentation part 6.1485190 magnetization
Broyden mixing:
rms(total) = 0.12015E-02 rms(broyden)= 0.11901E-02
rms(prec ) = 0.13800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4275
7.4865 3.5512 2.2726 1.7732 1.5665 1.5665 0.9676 0.9676 1.1599 1.1599
0.8457 0.8457 0.7032 0.7032 0.7236 0.7236 0.8068 0.7706 0.3990 0.4660
0.5194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20762.29878823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27538014
PAW double counting = 18934.23783200 -18789.77625605
entropy T*S EENTRO = 0.05020821
eigenvalues EBANDS = -2133.52283712
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46673148 eV
energy without entropy = -383.51693969 energy(sigma->0) = -383.48346755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4761556E-03 (-0.3094142E-05)
number of electron 184.0000077 magnetization
augmentation part 6.1485154 magnetization
Broyden mixing:
rms(total) = 0.10983E-02 rms(broyden)= 0.10957E-02
rms(prec ) = 0.12642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4553
7.6053 4.0319 2.3381 2.3381 1.4299 1.4299 0.9742 0.9742 1.1044 1.1044
1.0049 1.0049 0.8734 0.8734 0.7092 0.7092 0.7269 0.7269 0.6727 0.3990
0.4661 0.5186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20762.35780187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27456083
PAW double counting = 18933.88520827 -18789.42355456
entropy T*S EENTRO = 0.05023931
eigenvalues EBANDS = -2133.46358918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46720764 eV
energy without entropy = -383.51744695 energy(sigma->0) = -383.48395408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7620496E-03 (-0.3540282E-05)
number of electron 184.0000077 magnetization
augmentation part 6.1484961 magnetization
Broyden mixing:
rms(total) = 0.65117E-03 rms(broyden)= 0.65075E-03
rms(prec ) = 0.76011E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4839
7.8683 4.4795 2.4858 2.4858 1.3083 1.3083 1.3699 1.2633 1.2633 0.9676
0.9676 0.8652 0.8652 0.7080 0.7080 0.8239 0.8239 0.7304 0.7304 0.7243
0.3990 0.4662 0.5178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20762.38189461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27244087
PAW double counting = 18933.94952191 -18789.48798020
entropy T*S EENTRO = 0.05023926
eigenvalues EBANDS = -2133.43802648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46796969 eV
energy without entropy = -383.51820895 energy(sigma->0) = -383.48471611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2969506E-03 (-0.7942750E-06)
number of electron 184.0000077 magnetization
augmentation part 6.1484768 magnetization
Broyden mixing:
rms(total) = 0.64941E-03 rms(broyden)= 0.64923E-03
rms(prec ) = 0.74031E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5247
8.1220 4.6651 2.6254 2.6254 1.8398 1.8398 0.9915 0.9915 1.0586 1.0586
1.1510 1.1510 1.0726 0.7103 0.7103 0.8163 0.8163 0.8276 0.7326 0.7326
0.6702 0.3990 0.4661 0.5185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20762.43400629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27240462
PAW double counting = 18933.78769633 -18789.32625122
entropy T*S EENTRO = 0.05024469
eigenvalues EBANDS = -2133.38608433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46826664 eV
energy without entropy = -383.51851133 energy(sigma->0) = -383.48501487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2217609E-03 (-0.5908247E-06)
number of electron 184.0000077 magnetization
augmentation part 6.1484809 magnetization
Broyden mixing:
rms(total) = 0.42549E-03 rms(broyden)= 0.42524E-03
rms(prec ) = 0.48712E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5735
8.3969 5.3413 3.0075 2.5141 2.0320 2.0320 1.1883 1.1883 0.9905 0.9905
1.1368 1.1368 1.0385 0.8746 0.8746 0.7080 0.7080 0.8238 0.8238 0.7406
0.7406 0.3990 0.6676 0.4661 0.5184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20762.47701393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27230168
PAW double counting = 18933.27905233 -18788.81761475
entropy T*S EENTRO = 0.05022672
eigenvalues EBANDS = -2133.34317001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46848840 eV
energy without entropy = -383.51871512 energy(sigma->0) = -383.48523064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1234775E-03 (-0.5313195E-06)
number of electron 184.0000077 magnetization
augmentation part 6.1484794 magnetization
Broyden mixing:
rms(total) = 0.21968E-03 rms(broyden)= 0.21828E-03
rms(prec ) = 0.24906E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5638
8.4540 5.3915 3.0688 2.5304 1.9075 1.9075 0.9918 0.9918 1.2001 1.2001
1.1508 1.1508 1.1440 1.1440 0.7074 0.7074 0.8362 0.8362 0.9304 0.8779
0.7316 0.7316 0.6835 0.3990 0.4661 0.5184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20762.50449758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27252137
PAW double counting = 18933.22084995 -18788.75948017
entropy T*S EENTRO = 0.05020496
eigenvalues EBANDS = -2133.31593996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46861188 eV
energy without entropy = -383.51881684 energy(sigma->0) = -383.48534686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3902372E-04 (-0.1392644E-06)
number of electron 184.0000077 magnetization
augmentation part 6.1484776 magnetization
Broyden mixing:
rms(total) = 0.20501E-03 rms(broyden)= 0.20447E-03
rms(prec ) = 0.22933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5926
8.5833 5.8467 3.1936 2.3794 2.0836 2.0836 1.3960 1.3960 1.1937 1.1937
0.9936 0.9936 1.1986 1.1986 0.7077 0.7077 0.8602 0.8602 0.8667 0.8667
0.8720 0.7340 0.7340 0.3990 0.4661 0.5184 0.6743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20762.50556794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27244372
PAW double counting = 18933.31041661 -18788.84901760
entropy T*S EENTRO = 0.05019270
eigenvalues EBANDS = -2133.31484794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46865090 eV
energy without entropy = -383.51884360 energy(sigma->0) = -383.48538180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3214371E-04 (-0.1231853E-06)
number of electron 184.0000077 magnetization
augmentation part 6.1484717 magnetization
Broyden mixing:
rms(total) = 0.18670E-03 rms(broyden)= 0.18648E-03
rms(prec ) = 0.20253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5704
8.6366 5.9168 3.2921 2.5056 1.9941 1.6769 1.4334 1.4334 1.2288 1.2288
0.9887 0.9887 1.0786 1.0786 1.0963 1.0963 0.7080 0.7080 0.8280 0.8280
0.7334 0.7334 0.8482 0.8482 0.3990 0.4661 0.5184 0.6789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20762.50976515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27242325
PAW double counting = 18933.39872265 -18788.93733743
entropy T*S EENTRO = 0.05019085
eigenvalues EBANDS = -2133.31064678
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46868304 eV
energy without entropy = -383.51887389 energy(sigma->0) = -383.48541333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8228768E-05 (-0.3307834E-07)
number of electron 184.0000077 magnetization
augmentation part 6.1484717 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.32602397
-Hartree energ DENC = -20762.51219042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27239025
PAW double counting = 18933.32802046 -18788.86664101
entropy T*S EENTRO = 0.05019668
eigenvalues EBANDS = -2133.30819680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46869127 eV
energy without entropy = -383.51888796 energy(sigma->0) = -383.48542350
--------------------------------------------------------------------------------------------------------
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 -57.5835 2 -57.4204 3 -57.9649 4 -57.6550 5 -57.5659
6 -58.0284 7 -93.0647 8 -93.5206 9 -93.0482 10 -92.7815
11 -92.7662 12 -93.1870 13 -93.5825 14 -93.1335 15 -92.8184
16 -92.7835 17 -79.3662 18 -79.7091 19 -80.4309 20 -80.2453
21 -79.5263 22 -79.8168 23 -80.5079 24 -80.3026 25 -71.9732
26 -72.2129 27 -72.2428 28 -71.9319 29 -72.1463 30 -72.3233
31 -41.6999 32 -41.6061 33 -43.4097 34 -41.2178 35 -41.1734
36 -41.2778 37 -41.7609 38 -41.7974 39 -41.7309 40 -44.7545
41 -44.6905 42 -39.7517 43 -39.7335 44 -39.7051 45 -39.7649
46 -39.7143 47 -39.7966 48 -42.9112 49 -42.9279 50 -42.9050
51 -42.9721 52 -41.7755 53 -41.6893 54 -43.5542 55 -41.4029
56 -41.3522 57 -41.4973 58 -41.8230 59 -41.8510 60 -41.8004
61 -44.8287 62 -44.7455 63 -39.9131 64 -39.8414 65 -39.8398
66 -39.8242 67 -39.7311 68 -39.7885 69 -42.9059 70 -42.9100
71 -43.0291 72 -43.0467
E-fermi : -5.1765 XC(G=0): -1.0332 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0702 2.00000
2 -25.0073 2.00000
3 -24.5219 2.00000
4 -24.4510 2.00000
5 -24.1685 2.00000
6 -24.0600 2.00000
7 -23.6592 2.00000
8 -23.5278 2.00000
9 -20.5184 2.00000
10 -20.5098 2.00000
11 -20.3250 2.00000
12 -20.3219 2.00000
13 -19.5432 2.00000
14 -19.5386 2.00000
15 -17.3056 2.00000
16 -17.2263 2.00000
17 -16.8226 2.00000
18 -16.6982 2.00000
19 -16.4206 2.00000
20 -16.2742 2.00000
21 -13.7212 2.00000
22 -13.5936 2.00000
23 -13.3768 2.00000
24 -13.2292 2.00000
25 -12.8089 2.00000
26 -12.7557 2.00000
27 -12.5715 2.00000
28 -12.5131 2.00000
29 -12.2676 2.00000
30 -12.1366 2.00000
31 -11.7072 2.00000
32 -11.6240 2.00000
33 -11.4382 2.00000
34 -11.3462 2.00000
35 -11.3058 2.00000
36 -11.2968 2.00000
37 -10.5635 2.00000
38 -10.5163 2.00000
39 -10.2514 2.00000
40 -10.1740 2.00000
41 -10.0209 2.00000
42 -9.9212 2.00000
43 -9.8597 2.00000
44 -9.7822 2.00000
45 -9.6596 2.00000
46 -9.6414 2.00000
47 -9.5516 2.00000
48 -9.5202 2.00000
49 -9.4482 2.00000
50 -9.3904 2.00000
51 -9.2881 2.00000
52 -9.1998 2.00000
53 -9.1609 2.00000
54 -9.0995 2.00000
55 -9.0768 2.00000
56 -8.9388 2.00000
57 -8.8135 2.00000
58 -8.7132 2.00000
59 -8.6396 2.00000
60 -8.6350 2.00000
61 -8.4764 2.00000
62 -8.4436 2.00000
63 -8.2231 2.00000
64 -8.1793 2.00000
65 -8.1090 2.00000
66 -8.0706 2.00000
67 -7.9250 2.00000
68 -7.9228 2.00000
69 -7.8648 2.00000
70 -7.7888 2.00000
71 -7.5302 2.00000
72 -7.4647 2.00000
73 -7.4374 2.00000
74 -7.3501 2.00000
75 -7.1974 2.00000
76 -7.1118 2.00000
77 -7.0633 2.00000
78 -7.0363 2.00000
79 -6.8819 2.00000
80 -6.8514 2.00000
81 -6.7774 2.00000
82 -6.7292 2.00000
83 -6.7134 2.00000
84 -6.5628 2.00000
85 -6.1010 2.00000
86 -6.0510 2.00000
87 -5.9492 2.00000
88 -5.8901 2.00001
89 -5.3854 2.05837
90 -5.3853 2.05823
91 -5.3368 1.98096
92 -5.3117 1.90244
93 -0.8336 -0.00000
94 -0.7625 -0.00000
95 -0.3708 -0.00000
96 -0.3100 -0.00000
97 -0.1951 -0.00000
98 -0.1078 -0.00000
99 -0.0471 -0.00000
100 -0.0136 -0.00000
101 0.1510 0.00000
102 0.2515 0.00000
103 0.2878 0.00000
104 0.3435 0.00000
105 0.3849 0.00000
106 0.4071 0.00000
107 0.5244 0.00000
108 0.5352 0.00000
109 0.5630 0.00000
110 0.6127 0.00000
111 0.6557 0.00000
112 0.6666 0.00000
113 0.6721 0.00000
114 0.7044 0.00000
115 0.7491 0.00000
116 0.7731 0.00000
117 0.8079 0.00000
118 0.8197 0.00000
119 0.8397 0.00000
120 0.8544 0.00000
121 0.9094 0.00000
122 0.9202 0.00000
123 0.9355 0.00000
124 1.0515 0.00000
125 1.0630 0.00000
126 1.0747 0.00000
127 1.0969 0.00000
128 1.1168 0.00000
129 1.1592 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 0.004
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 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.249 -3.071 0.102 0.203 -0.037 0.015 0.032 -0.006
-3.071 1.329 -0.077 -0.160 0.036 -0.008 -0.018 0.004
0.102 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -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 4999.13480 3983.93692 5422.24149 645.67402 -455.91329 1351.87914
Hartree 6975.51557 6118.16633 7668.84508 545.95916 -383.87570 1301.59987
E(xc) -723.86681 -724.16685 -723.96079 0.27503 -0.29982 -0.05803
Local -13966.06274-12091.15769-15058.55720 -1183.82654 818.10154 -2655.31650
n-local -65.29598 -62.97247 -64.71483 -0.05398 -0.23828 -1.33218
augment 10.94623 10.20222 10.07784 -0.35799 1.46231 -0.05311
Kinetic 2746.33403 2742.28527 2722.34056 -7.35081 20.82338 3.61677
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5321489 -10.9435303 -10.9651128 0.3188895 0.0601441 0.3359588
in kB -1.8749300 -1.9481640 -1.9520061 0.0567686 0.0107068 0.0598073
external PRESSURE = -1.9250334 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 -.115E+01 0.136E+01 0.329E+01 -.365E-04 -.440E-04 0.163E-03
0.567E+02 0.183E+03 0.278E+02 -.564E+02 -.180E+03 -.275E+02 -.314E+00 -.304E+01 -.264E+00 0.261E-04 -.173E-03 -.489E-04
0.153E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.245E+02 -.165E+01 -.259E+01 -.250E+00 -.718E-05 -.896E-05 -.274E-05
-.130E+03 -.301E+02 -.105E+03 0.127E+03 0.303E+02 0.102E+03 0.268E+01 -.177E+00 0.257E+01 0.446E-04 -.293E-03 0.140E-03
0.713E+02 -.607E+02 -.947E+02 -.685E+02 0.600E+02 0.934E+02 -.281E+01 0.664E+00 0.128E+01 0.508E-03 -.200E-03 0.543E-03
0.530E+02 -.150E+03 -.633E+02 -.508E+02 0.149E+03 0.620E+02 -.221E+01 0.166E+01 0.125E+01 0.540E-04 -.721E-04 0.245E-03
0.833E+02 0.548E+02 -.128E+01 -.855E+02 -.566E+02 -.314E+00 0.218E+01 0.182E+01 0.159E+01 -.441E-04 -.116E-03 0.494E-04
0.116E+03 0.230E+02 -.217E+02 -.116E+03 -.259E+02 0.233E+02 0.158E+00 0.287E+01 -.164E+01 -.474E-04 -.295E-04 -.248E-04
-.237E+02 -.159E+03 0.265E+02 0.253E+02 0.162E+03 -.277E+02 -.165E+01 -.246E+01 0.121E+01 -.610E-03 0.685E-04 0.664E-05
-.467E+02 0.964E+02 0.765E+02 0.483E+02 -.973E+02 -.774E+02 -.158E+01 0.877E+00 0.931E+00 -.559E-04 -.132E-02 -.210E-03
0.168E+02 0.163E+03 -.761E+02 -.170E+02 -.165E+03 0.775E+02 0.204E+00 0.216E+01 -.139E+01 -.281E-03 -.344E-03 0.601E-03
-.354E+02 -.506E+02 -.467E+02 0.337E+02 0.533E+02 0.472E+02 0.174E+01 -.278E+01 -.528E+00 0.390E-03 -.565E-03 0.357E-03
-.416E+02 -.891E+02 -.563E+02 0.395E+02 0.887E+02 0.589E+02 0.204E+01 0.393E+00 -.263E+01 0.517E-04 -.127E-03 0.562E-04
-.209E+03 0.102E+03 0.503E+02 0.211E+03 -.104E+03 -.518E+02 -.194E+01 0.225E+01 0.148E+01 -.313E-03 -.350E-03 0.374E-03
0.531E+02 0.101E+03 0.884E+02 -.550E+02 -.102E+03 -.900E+02 0.183E+01 0.384E+00 0.160E+01 0.430E-03 0.195E-04 0.386E-03
0.746E+02 0.111E+03 -.101E+03 -.760E+02 -.112E+03 0.103E+03 0.141E+01 0.184E+00 -.193E+01 0.923E-03 0.384E-04 0.222E-03
-.866E+02 -.650E+02 0.261E+03 0.123E+03 0.623E+02 -.271E+03 -.360E+02 0.269E+01 0.104E+02 -.800E-04 -.187E-03 -.273E-03
0.750E+02 -.558E+02 -.103E+03 -.819E+02 0.529E+02 0.121E+03 0.690E+01 0.289E+01 -.176E+02 -.323E-03 -.101E-03 0.125E-03
0.639E+02 -.111E+03 0.243E+03 -.301E+02 0.102E+03 -.241E+03 -.338E+02 0.875E+01 -.167E+01 0.743E-04 -.169E-03 -.226E-03
0.233E+03 -.228E+03 -.518E+02 -.217E+03 0.261E+03 0.432E+02 -.159E+02 -.332E+02 0.857E+01 -.578E-04 -.646E-04 0.215E-03
-.341E+02 0.215E+02 0.293E+03 0.188E+02 -.503E+02 -.312E+03 0.152E+02 0.288E+02 0.186E+02 0.558E-03 -.315E-03 -.101E-03
-.207E+03 0.459E+02 -.838E+02 0.212E+03 -.442E+02 0.986E+02 -.532E+01 -.170E+01 -.147E+02 0.966E-04 -.100E-02 0.413E-03
-.856E+02 -.119E+03 0.250E+03 0.749E+02 0.865E+02 -.256E+03 0.107E+02 0.327E+02 0.558E+01 0.166E-03 -.326E-03 -.231E-03
-.309E+03 -.172E+03 -.280E+02 0.335E+03 0.158E+03 0.461E+01 -.263E+02 0.139E+02 0.234E+02 -.587E-04 -.193E-03 0.103E-03
-.552E+01 0.497E+02 -.635E+01 0.535E+01 -.513E+02 0.679E+01 0.146E+00 0.159E+01 -.436E+00 -.760E-03 -.701E-03 0.296E-03
0.971E+02 0.412E+02 -.203E+03 -.959E+02 -.565E+02 0.206E+03 -.113E+01 0.152E+02 -.310E+01 -.161E-03 -.113E-03 0.384E-03
0.142E+02 -.120E+03 0.702E+02 -.280E+02 0.121E+03 -.750E+02 0.138E+02 -.235E+00 0.474E+01 0.118E-02 -.359E-03 0.322E-03
-.396E+02 0.129E+03 -.928E-01 0.385E+02 -.130E+03 0.516E+00 0.110E+01 0.661E+00 -.436E+00 0.454E-03 -.408E-03 0.615E-03
-.677E+02 0.789E+02 -.211E+03 0.544E+02 -.842E+02 0.217E+03 0.133E+02 0.531E+01 -.605E+01 -.325E-03 -.169E-03 -.285E-03
-.729E+02 0.183E+03 0.100E+03 0.591E+02 -.184E+03 -.106E+03 0.139E+02 0.119E+01 0.593E+01 0.470E-04 0.394E-03 0.398E-03
0.438E+02 0.278E+02 -.719E+02 -.455E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.256E-04 -.175E-04 0.906E-04
0.901E+01 -.737E+02 -.428E+02 -.787E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.122E-04 0.133E-04 0.629E-04
0.452E+02 -.464E+02 0.774E+02 -.514E+02 0.497E+02 -.814E+02 0.614E+01 -.336E+01 0.394E+01 -.516E-04 0.527E-05 -.911E-04
0.264E+02 0.632E+02 -.495E+02 -.271E+02 -.655E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 0.284E-05 -.483E-04 0.359E-04
-.364E+02 0.599E+02 0.339E+02 0.410E+02 -.618E+02 -.358E+02 -.466E+01 0.190E+01 0.197E+01 0.333E-04 -.661E-04 -.372E-04
0.492E+02 0.583E+02 0.412E+02 -.531E+02 -.600E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.326E-05 -.515E-04 -.443E-04
0.716E+02 0.143E+02 0.469E+02 -.755E+02 -.138E+02 -.505E+02 0.388E+01 -.549E+00 0.367E+01 0.127E-05 -.896E-06 -.102E-04
0.564E+02 0.406E+02 -.475E+02 -.587E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.137E-04 0.823E-05 0.315E-04
0.281E+01 0.677E+02 0.277E+02 0.437E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.191E-05 -.231E-05 -.187E-04
0.641E+02 -.602E+02 0.933E+02 -.687E+02 0.642E+02 -.989E+02 0.458E+01 -.401E+01 0.566E+01 0.262E-04 -.332E-04 -.373E-04
0.113E+03 0.259E+00 -.450E+02 -.120E+03 -.213E+01 0.483E+02 0.736E+01 0.186E+01 -.336E+01 -.406E-04 -.855E-05 0.611E-04
-.122E+02 -.344E+02 0.487E+02 0.132E+02 0.353E+02 -.516E+02 -.102E+01 -.864E+00 0.286E+01 -.103E-03 0.236E-05 -.122E-03
0.828E+01 -.627E+02 -.271E+02 -.834E+01 0.652E+02 0.290E+02 0.598E-01 -.245E+01 -.190E+01 -.111E-03 0.303E-04 0.778E-04
-.123E+02 0.412E+02 -.858E+01 0.138E+02 -.434E+02 0.102E+02 -.148E+01 0.212E+01 -.160E+01 0.131E-03 -.275E-03 0.935E-04
-.633E+01 0.228E+02 0.569E+02 0.645E+01 -.236E+02 -.599E+02 -.132E+00 0.726E+00 0.300E+01 0.145E-04 -.208E-03 -.208E-03
0.262E+02 0.599E+02 -.164E+01 -.281E+02 -.620E+02 0.389E+00 0.194E+01 0.205E+01 0.125E+01 -.109E-04 -.596E-04 0.425E-04
-.164E+02 0.440E+02 -.318E+02 0.189E+02 -.455E+02 0.330E+02 -.247E+01 0.146E+01 -.124E+01 0.435E-05 -.706E-04 0.796E-04
0.862E+02 -.192E+02 -.263E+02 -.929E+02 0.214E+02 0.251E+02 0.675E+01 -.224E+01 0.112E+01 0.948E-04 -.568E-04 0.906E-04
-.184E+02 -.432E+02 -.788E+02 0.218E+02 0.474E+02 0.835E+02 -.338E+01 -.420E+01 -.473E+01 -.829E-04 -.943E-04 -.273E-04
-.404E+02 -.385E+02 0.696E+02 0.453E+02 0.407E+02 -.745E+02 -.486E+01 -.216E+01 0.486E+01 0.535E-03 0.169E-03 -.454E-03
0.180E+01 -.544E+02 -.592E+02 -.701E+00 0.576E+02 0.655E+02 -.118E+01 -.321E+01 -.635E+01 0.190E-03 0.267E-03 0.617E-03
-.208E+02 -.105E+02 -.859E+02 0.202E+02 0.106E+02 0.911E+02 0.554E+00 -.101E+00 -.523E+01 -.126E-04 -.592E-04 0.605E-04
-.940E+02 0.160E+02 -.782E+01 0.990E+02 -.179E+02 0.698E+01 -.490E+01 0.182E+01 0.845E+00 -.131E-04 -.790E-04 0.630E-05
-.368E+02 -.628E+02 0.747E+02 0.398E+02 0.697E+02 -.776E+02 -.299E+01 -.686E+01 0.288E+01 0.114E-03 0.744E-04 -.869E-04
0.136E+02 -.449E+01 -.821E+02 -.136E+02 0.350E+01 0.874E+02 0.530E-01 0.101E+01 -.530E+01 0.780E-04 -.699E-04 0.142E-03
0.386E+02 0.247E+02 0.373E+01 -.418E+02 -.284E+02 -.606E+01 0.323E+01 0.370E+01 0.236E+01 0.213E-03 -.947E-04 0.184E-03
0.393E+02 -.665E+02 -.108E+02 -.414E+02 0.713E+02 0.997E+01 0.214E+01 -.480E+01 0.795E+00 0.869E-04 0.330E-04 0.120E-03
0.109E+02 -.821E+02 0.140E+02 -.111E+02 0.870E+02 -.161E+02 0.169E+00 -.493E+01 0.213E+01 0.882E-05 -.296E-04 0.516E-04
0.399E+01 -.356E+02 -.736E+02 -.376E+01 0.361E+02 0.789E+02 -.229E+00 -.556E+00 -.532E+01 0.854E-05 -.145E-04 0.838E-04
0.618E+02 -.152E+02 -.430E+00 -.665E+02 0.129E+02 -.673E+00 0.474E+01 0.232E+01 0.110E+01 0.296E-04 -.413E-05 0.587E-04
-.357E+02 -.890E+02 0.868E+02 0.378E+02 0.953E+02 -.919E+02 -.204E+01 -.627E+01 0.504E+01 0.164E-04 -.482E-04 -.595E-04
-.375E+02 -.903E+02 -.711E+02 0.378E+02 0.964E+02 0.768E+02 -.344E+00 -.605E+01 -.569E+01 -.700E-05 -.136E-04 0.562E-04
-.470E+02 0.151E+02 0.513E+02 0.477E+02 -.153E+02 -.543E+02 -.724E+00 0.157E+00 0.298E+01 -.264E-04 -.802E-04 0.779E-04
-.716E+02 0.256E+02 -.192E+02 0.741E+02 -.265E+02 0.209E+02 -.243E+01 0.842E+00 -.171E+01 -.152E-03 -.554E-04 0.162E-04
0.369E+02 0.444E+02 0.336E-02 -.396E+02 -.457E+02 0.981E+00 0.263E+01 0.134E+01 -.984E+00 0.142E-03 0.213E-04 0.220E-04
0.649E+01 0.176E+01 0.527E+02 -.703E+01 0.210E-01 -.552E+02 0.539E+00 -.179E+01 0.249E+01 0.978E-04 -.802E-04 0.111E-03
0.363E+02 -.228E+01 -.284E+02 -.386E+02 0.429E+01 0.286E+02 0.232E+01 -.201E+01 -.193E+00 0.241E-03 -.109E-03 0.813E-04
0.181E+02 0.575E+02 -.252E+02 -.192E+02 -.603E+02 0.256E+02 0.110E+01 0.286E+01 -.390E+00 0.185E-03 0.159E-03 -.437E-04
-.287E+02 -.579E+02 -.553E+02 0.301E+02 0.648E+02 0.569E+02 -.133E+01 -.687E+01 -.167E+01 -.949E-04 -.414E-03 -.161E-03
-.761E+02 0.574E+02 -.449E+02 0.818E+02 -.615E+02 0.464E+02 -.567E+01 0.414E+01 -.147E+01 -.356E-03 0.240E-03 -.191E-03
-.705E+02 0.118E+02 0.649E+02 0.756E+02 -.103E+02 -.696E+02 -.515E+01 -.153E+01 0.478E+01 -.442E-04 0.506E-04 0.129E-03
-.353E+02 0.833E+02 -.330E+02 0.372E+02 -.887E+02 0.373E+02 -.195E+01 0.539E+01 -.431E+01 -.182E-04 0.159E-03 0.145E-04
-----------------------------------------------------------------------------------------------
0.392E+02 -.586E+02 -.317E+02 -.355E-13 0.995E-13 0.441E-12 -.392E+02 0.586E+02 0.316E+02 0.293E-02 -.814E-02 0.552E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30810 10.55530 4.77333 0.004668 -0.000710 -0.002027
7.86717 7.95208 4.04085 -0.001432 -0.006499 0.003273
3.96120 9.13094 3.29266 -0.000700 -0.002058 -0.000506
19.49846 12.76142 7.41653 0.020834 0.013669 0.000210
16.60723 11.60901 7.44090 0.031026 0.002806 0.032227
17.99949 15.50363 7.41448 -0.000770 0.000867 -0.001692
7.92578 9.81549 4.14643 0.002101 -0.003399 -0.006559
4.90753 10.72520 3.55846 0.000867 -0.005154 0.002345
10.66969 10.80013 5.28742 -0.009060 -0.006283 -0.002622
13.34041 9.50797 5.29570 0.006053 -0.002296 -0.005548
11.10072 8.45729 7.15389 -0.002493 -0.003461 0.000123
18.31569 11.48516 6.69938 0.022178 0.004185 0.005484
19.42713 14.49421 6.74388 -0.008068 0.002551 -0.009409
19.22235 8.43197 6.64433 0.011359 0.000226 0.004030
17.27550 6.40393 5.58768 0.002413 0.015299 0.000604
17.12188 7.32230 8.51303 0.011365 -0.003080 0.022287
8.30352 10.47689 2.67904 -0.003432 -0.012243 -0.009893
9.12531 10.22119 5.21033 -0.006852 0.003678 -0.002300
5.64247 11.24156 2.14418 -0.001527 0.001911 -0.001615
3.84721 11.94717 3.96281 0.000339 0.000626 0.005172
18.24166 11.65059 5.05356 -0.016540 0.008843 0.021596
18.90508 9.98996 7.06251 0.012817 0.002914 0.000581
19.29893 14.27885 5.08674 0.011259 -0.002508 -0.001442
20.85479 15.32176 6.97878 0.007840 0.007319 -0.002493
11.71130 9.54152 5.91207 -0.021468 -0.006730 0.007100
10.22690 9.21339 8.43441 -0.005006 -0.000436 0.004284
13.99331 11.10403 5.38286 -0.046472 0.026650 -0.042066
17.86203 7.38881 6.91593 -0.002282 -0.003704 -0.013075
18.17853 7.69729 9.81769 -0.012934 -0.003747 -0.009886
18.32654 5.15026 5.02826 0.001954 -0.002978 -0.002970
5.96000 9.98294 5.65044 -0.001978 0.001074 -0.001093
6.54358 11.57183 5.13600 0.001990 0.002623 -0.003052
7.53803 10.87979 2.21788 -0.001875 0.000094 -0.003720
7.71251 7.49216 5.02828 -0.003725 -0.005814 0.004618
8.81865 7.57119 3.63954 -0.000439 -0.001647 0.000861
7.06406 7.60982 3.37056 -0.003257 0.001667 -0.001610
3.16576 9.25464 2.54164 0.000655 0.002583 0.001241
3.49504 8.77577 4.22535 -0.000767 0.004069 -0.001163
4.63332 8.33475 2.93821 -0.003397 -0.001646 0.000951
5.08753 11.70365 1.49626 -0.004025 0.003323 -0.001738
2.99555 11.70046 4.35364 -0.001921 -0.007514 0.003301
11.16157 11.19898 3.93952 0.002109 0.004754 -0.002920
10.63605 11.97631 6.20292 -0.001188 0.010555 0.009658
14.06600 8.46376 6.08702 -0.004022 0.008286 -0.008929
13.40856 9.16239 3.84637 -0.011763 -0.030355 -0.034018
10.15656 7.47421 6.54936 0.001038 -0.000723 -0.001186
12.28508 7.77223 7.74261 0.001457 -0.000152 -0.003127
9.27845 9.54307 8.27050 -0.005622 -0.002398 -0.003883
10.70689 9.82118 9.09450 -0.001916 0.002446 0.001778
14.68936 11.40234 4.70255 -0.001129 -0.021698 -0.036913
14.16939 11.54799 6.28090 -0.077767 0.006088 -0.015572
19.37394 12.79195 8.51267 0.003304 -0.000853 -0.001073
20.52008 12.38607 7.22990 0.019433 0.008461 -0.001018
18.61356 12.49706 4.72597 -0.007200 -0.008864 0.002778
16.60724 11.40966 8.52168 0.028381 0.018914 0.047766
15.95282 10.86601 6.96319 0.054661 -0.030309 0.028363
16.16970 12.60587 7.27279 0.013607 -0.001285 0.015291
17.97678 16.51218 6.97356 0.001068 0.000415 -0.000027
18.06108 15.61378 8.50872 0.000774 0.003076 -0.002935
17.03734 15.02034 7.18673 0.000176 0.004142 0.000890
19.53874 15.02693 4.51722 0.001503 -0.001361 -0.000771
20.86594 16.02235 7.64814 0.000144 0.005597 0.003926
19.56862 8.33129 5.19281 -0.000580 0.002073 0.006062
20.39830 8.02466 7.46610 0.000663 0.001152 0.001925
16.02257 5.76411 6.08051 -0.002178 0.000581 0.000230
17.03042 7.26123 4.39382 0.000074 -0.001031 0.002387
16.00619 8.30979 8.60647 -0.004695 -0.002701 0.005534
16.60635 5.93325 8.68836 0.003960 -0.001147 -0.001077
18.37590 8.66930 10.04117 0.001342 0.002289 -0.000923
18.98926 7.11544 10.01404 0.003651 0.001411 0.002527
19.06501 5.37150 4.36431 -0.004163 -0.000801 -0.002141
18.61265 4.39450 5.64684 -0.004418 -0.001635 -0.006408
-----------------------------------------------------------------------------------
total drift: -0.003891 -0.007986 0.003176
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4686912730 eV
energy without entropy= -383.5188879568 energy(sigma->0) = -383.48542350
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.494 0.013 2.179
5 0.673 1.508 0.017 2.198
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.266 1.905
10 0.679 0.985 0.239 1.903
11 0.679 0.981 0.235 1.896
12 0.666 0.961 0.336 1.962
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 0.237 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 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 3.214
28 0.975 2.195 0.006 3.176
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 0.164
51 0.161 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 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.03 91.91
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): 719.443
User time (sec): 639.643
System time (sec): 79.800
Elapsed time (sec): 721.744
Maximum memory used (kb): 1304488.
Average memory used (kb): N/A
Minor page faults: 395329
Major page faults: 0
Voluntary context switches: 13975