iterations/neb0_image01_iter7_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:34:02
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.349 0.560 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.362 0.451 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.454 0.544 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.593 0.323 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.529 0.365 0.464- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.516 0.223 0.269- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.330 0.527 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.404 0.602 0.417- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.225 0.510 0.555- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.169 0.427 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.221 0.362 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.588 0.356 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.577 0.234 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.654 0.476 0.461- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.645 0.585 0.598- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.615 0.611 0.409- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.333 0.587 0.608- 33 0.98 7 1.65
18 0.277 0.505 0.525- 9 1.64 7 1.65
19 0.406 0.646 0.513- 40 0.97 8 1.68
20 0.405 0.653 0.330- 41 0.97 8 1.66
21 0.617 0.307 0.495- 54 0.98 12 1.66
22 0.611 0.431 0.432- 14 1.65 12 1.65
23 0.592 0.195 0.387- 61 0.97 13 1.68
24 0.606 0.197 0.212- 62 0.97 13 1.67
25 0.205 0.432 0.587- 9 1.75 10 1.75 11 1.76
26 0.222 0.374 0.409- 49 1.02 48 1.02 11 1.72
27 0.122 0.476 0.671- 51 1.02 50 1.02 10 1.73
28 0.639 0.557 0.488- 14 1.73 15 1.75 16 1.76
29 0.626 0.592 0.299- 69 1.02 70 1.02 16 1.72
30 0.698 0.605 0.635- 72 1.01 71 1.01 15 1.73
31 0.349 0.519 0.372- 1 1.10
32 0.324 0.597 0.400- 1 1.10
33 0.357 0.619 0.595- 17 0.98
34 0.359 0.410 0.520- 2 1.10
35 0.349 0.433 0.633- 2 1.10
36 0.398 0.462 0.576- 2 1.10
37 0.485 0.572 0.410- 3 1.10
38 0.452 0.514 0.350- 3 1.10
39 0.455 0.510 0.469- 3 1.10
40 0.431 0.676 0.523- 19 0.97
41 0.433 0.662 0.301- 20 0.97
42 0.219 0.556 0.633- 9 1.49
43 0.199 0.537 0.478- 9 1.49
44 0.156 0.356 0.687- 10 1.49
45 0.192 0.452 0.761- 10 1.49
46 0.267 0.340 0.548- 11 1.49
47 0.188 0.308 0.543- 11 1.49
48 0.249 0.398 0.381- 26 1.02
49 0.194 0.385 0.375- 26 1.02
50 0.122 0.523 0.695- 27 1.02
51 0.099 0.470 0.622- 27 1.02
52 0.573 0.355 0.264- 4 1.10
53 0.628 0.328 0.291- 4 1.10
54 0.615 0.260 0.478- 21 0.98
55 0.510 0.398 0.419- 5 1.10
56 0.527 0.387 0.531- 5 1.10
57 0.512 0.316 0.466- 5 1.10
58 0.507 0.170 0.264- 6 1.10
59 0.507 0.247 0.205- 6 1.10
60 0.495 0.246 0.321- 6 1.10
61 0.595 0.147 0.384- 23 0.97
62 0.593 0.193 0.154- 24 0.97
63 0.676 0.447 0.542- 14 1.49
64 0.686 0.476 0.384- 14 1.49
65 0.618 0.647 0.605- 15 1.49
66 0.629 0.532 0.660- 15 1.49
67 0.565 0.610 0.417- 16 1.50
68 0.632 0.680 0.427- 16 1.49
69 0.610 0.553 0.269- 29 1.02
70 0.658 0.595 0.275- 29 1.02
71 0.719 0.568 0.652- 30 1.01
72 0.715 0.644 0.607- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.349258210 0.559886790 0.421631620
0.361867890 0.450919220 0.568082570
0.453575370 0.544425750 0.411175330
0.592696930 0.322760530 0.310242630
0.528661360 0.365044020 0.463847520
0.515841490 0.223063600 0.268706580
0.330215940 0.526867620 0.532676620
0.404470330 0.602019720 0.417392750
0.224963850 0.510492830 0.555343230
0.169295430 0.427473200 0.678643880
0.220938220 0.361764390 0.522793370
0.587930590 0.356349370 0.427196990
0.576735640 0.233700030 0.292338600
0.654299390 0.476234850 0.460872870
0.645156060 0.584866860 0.598237790
0.614846050 0.610916020 0.408779230
0.333468480 0.587135980 0.607930580
0.277241220 0.504926190 0.524736830
0.406121650 0.646383660 0.512512310
0.404815450 0.652987930 0.329684730
0.616546990 0.307244090 0.495269920
0.610556610 0.431345940 0.432236610
0.592043630 0.195045840 0.386597440
0.606460250 0.196668930 0.212447590
0.205333540 0.431777130 0.586784900
0.222141550 0.374214780 0.409230120
0.121776390 0.475799210 0.671467210
0.638805900 0.557256530 0.487991980
0.625886470 0.591868820 0.299200420
0.698167960 0.604694800 0.634530930
0.348821680 0.519465590 0.371595040
0.324330210 0.597042240 0.399630260
0.357262690 0.619316340 0.594881480
0.358540030 0.409925660 0.519584900
0.349193730 0.432866250 0.632581590
0.397582160 0.461906290 0.576368420
0.485373060 0.572065020 0.410386840
0.452165450 0.513825730 0.350201780
0.454546850 0.510236160 0.468606290
0.431352290 0.675762850 0.522824170
0.433173650 0.661708480 0.300854140
0.219199310 0.556168320 0.633349320
0.199462620 0.537074630 0.477634750
0.156412430 0.355754840 0.686774610
0.192335850 0.451798320 0.760531160
0.266853100 0.340099490 0.547736900
0.187800730 0.308377240 0.543127570
0.248593100 0.398164710 0.381279120
0.193671640 0.384829560 0.375228210
0.121597350 0.523403040 0.695235670
0.099121430 0.469839530 0.621696770
0.573280630 0.354528240 0.264296400
0.628027520 0.327902280 0.290652570
0.614998520 0.260122530 0.477757680
0.509533580 0.398030640 0.419286610
0.527441440 0.386506730 0.531379720
0.511873730 0.316134020 0.466215100
0.506518970 0.169960890 0.264055680
0.506603230 0.247233310 0.205338500
0.495425400 0.245975300 0.321442150
0.594709300 0.146700820 0.384348150
0.593261960 0.192674430 0.153731120
0.676311360 0.447405520 0.541556630
0.686014520 0.475787320 0.384255760
0.617762040 0.647057480 0.605028860
0.628916270 0.531935630 0.660167560
0.565148320 0.610072890 0.416622760
0.631867720 0.679748280 0.427081190
0.609601330 0.553120020 0.269279170
0.657678600 0.595199780 0.274977640
0.719387670 0.567568260 0.652451230
0.714961640 0.643697020 0.607469710
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)
0.34925821 0.55988679 0.42163162
0.36186789 0.45091922 0.56808257
0.45357537 0.54442575 0.41117533
0.59269693 0.32276053 0.31024263
0.52866136 0.36504402 0.46384752
0.51584149 0.22306360 0.26870658
0.33021594 0.52686762 0.53267662
0.40447033 0.60201972 0.41739275
0.22496385 0.51049283 0.55534323
0.16929543 0.42747320 0.67864388
0.22093822 0.36176439 0.52279337
0.58793059 0.35634937 0.42719699
0.57673564 0.23370003 0.29233860
0.65429939 0.47623485 0.46087287
0.64515606 0.58486686 0.59823779
0.61484605 0.61091602 0.40877923
0.33346848 0.58713598 0.60793058
0.27724122 0.50492619 0.52473683
0.40612165 0.64638366 0.51251231
0.40481545 0.65298793 0.32968473
0.61654699 0.30724409 0.49526992
0.61055661 0.43134594 0.43223661
0.59204363 0.19504584 0.38659744
0.60646025 0.19666893 0.21244759
0.20533354 0.43177713 0.58678490
0.22214155 0.37421478 0.40923012
0.12177639 0.47579921 0.67146721
0.63880590 0.55725653 0.48799198
0.62588647 0.59186882 0.29920042
0.69816796 0.60469480 0.63453093
0.34882168 0.51946559 0.37159504
0.32433021 0.59704224 0.39963026
0.35726269 0.61931634 0.59488148
0.35854003 0.40992566 0.51958490
0.34919373 0.43286625 0.63258159
0.39758216 0.46190629 0.57636842
0.48537306 0.57206502 0.41038684
0.45216545 0.51382573 0.35020178
0.45454685 0.51023616 0.46860629
0.43135229 0.67576285 0.52282417
0.43317365 0.66170848 0.30085414
0.21919931 0.55616832 0.63334932
0.19946262 0.53707463 0.47763475
0.15641243 0.35575484 0.68677461
0.19233585 0.45179832 0.76053116
0.26685310 0.34009949 0.54773690
0.18780073 0.30837724 0.54312757
0.24859310 0.39816471 0.38127912
0.19367164 0.38482956 0.37522821
0.12159735 0.52340304 0.69523567
0.09912143 0.46983953 0.62169677
0.57328063 0.35452824 0.26429640
0.62802752 0.32790228 0.29065257
0.61499852 0.26012253 0.47775768
0.50953358 0.39803064 0.41928661
0.52744144 0.38650673 0.53137972
0.51187373 0.31613402 0.46621510
0.50651897 0.16996089 0.26405568
0.50660323 0.24723331 0.20533850
0.49542540 0.24597530 0.32144215
0.59470930 0.14670082 0.38434815
0.59326196 0.19267443 0.15373112
0.67631136 0.44740552 0.54155663
0.68601452 0.47578732 0.38425576
0.61776204 0.64705748 0.60502886
0.62891627 0.53193563 0.66016756
0.56514832 0.61007289 0.41662276
0.63186772 0.67974828 0.42708119
0.60960133 0.55312002 0.26927917
0.65767860 0.59519978 0.27497764
0.71938767 0.56756826 0.65245123
0.71496164 0.64369702 0.60746971
position of ions in cartesian coordinates (Angst):
10.47774630 11.19773580 6.32447430
10.85603670 9.01838440 8.52123855
13.60726110 10.88851500 6.16762995
17.78090790 6.45521060 4.65363945
15.85984080 7.30088040 6.95771280
15.47524470 4.46127200 4.03059870
9.90647820 10.53735240 7.99014930
12.13410990 12.04039440 6.26089125
6.74891550 10.20985660 8.33014845
5.07886290 8.54946400 10.17965820
6.62814660 7.23528780 7.84190055
17.63791770 7.12698740 6.40795485
17.30206920 4.67400060 4.38507900
19.62898170 9.52469700 6.91309305
19.35468180 11.69733720 8.97356685
18.44538150 12.21832040 6.13168845
10.00405440 11.74271960 9.11895870
8.31723660 10.09852380 7.87105245
12.18364950 12.92767320 7.68768465
12.14446350 13.05975860 4.94527095
18.49640970 6.14488180 7.42904880
18.31669830 8.62691880 6.48354915
17.76130890 3.90091680 5.79896160
18.19380750 3.93337860 3.18671385
6.16000620 8.63554260 8.80177350
6.66424650 7.48429560 6.13845180
3.65329170 9.51598420 10.07200815
19.16417700 11.14513060 7.31987970
18.77659410 11.83737640 4.48800630
20.94503880 12.09389600 9.51796395
10.46465040 10.38931180 5.57392560
9.72990630 11.94084480 5.99445390
10.71788070 12.38632680 8.92322220
10.75620090 8.19851320 7.79377350
10.47581190 8.65732500 9.48872385
11.92746480 9.23812580 8.64552630
14.56119180 11.44130040 6.15580260
13.56496350 10.27651460 5.25302670
13.63640550 10.20472320 7.02909435
12.94056870 13.51525700 7.84236255
12.99520950 13.23416960 4.51281210
6.57597930 11.12336640 9.50023980
5.98387860 10.74149260 7.16452125
4.69237290 7.11509680 10.30161915
5.77007550 9.03596640 11.40796740
8.00559300 6.80198980 8.21605350
5.63402190 6.16754480 8.14691355
7.45779300 7.96329420 5.71918680
5.81014920 7.69659120 5.62842315
3.64792050 10.46806080 10.42853505
2.97364290 9.39679060 9.32545155
17.19841890 7.09056480 3.96444600
18.84082560 6.55804560 4.35978855
18.44995560 5.20245060 7.16636520
15.28600740 7.96061280 6.28929915
15.82324320 7.73013460 7.97069580
15.35621190 6.32268040 6.99322650
15.19556910 3.39921780 3.96083520
15.19809690 4.94466620 3.08007750
14.86276200 4.91950600 4.82163225
17.84127900 2.93401640 5.76522225
17.79785880 3.85348860 2.30596680
20.28934080 8.94811040 8.12334945
20.58043560 9.51574640 5.76383640
18.53286120 12.94114960 9.07543290
18.86748810 10.63871260 9.90251340
16.95444960 12.20145780 6.24934140
18.95603160 13.59496560 6.40621785
18.28803990 11.06240040 4.03918755
19.73035800 11.90399560 4.12466460
21.58163010 11.35136520 9.78676845
21.44884920 12.87394040 9.11204565
--------------------------------------------------------------------------------------------------------
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 1508448. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2382
Maximum index for augmentation-charges 4252 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1616685E+04 (-0.4227483E+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 = 14260.85451447
-Hartree energ DENC = -19779.53563365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60196745
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02078866
eigenvalues EBANDS = -934.06524984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.68476197 eV
energy without entropy = 1616.70555063 energy(sigma->0) = 1616.69169152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320457E+04 (-0.1243317E+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 = 14260.85451447
-Hartree energ DENC = -19779.53563365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60196745
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05100887
eigenvalues EBANDS = -2254.59395492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.22785441 eV
energy without entropy = 296.17684555 energy(sigma->0) = 296.21085146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6542521E+03 (-0.6506928E+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 = 14260.85451447
-Hartree energ DENC = -19779.53563365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60196745
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01622507
eigenvalues EBANDS = -2908.81127424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.02424871 eV
energy without entropy = -358.04047378 energy(sigma->0) = -358.02965707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7548541E+02 (-0.7518228E+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 = 14260.85451447
-Hartree energ DENC = -19779.53563365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60196745
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03033995
eigenvalues EBANDS = -2984.31080377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.50966335 eV
energy without entropy = -433.54000330 energy(sigma->0) = -433.51977667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1712206E+01 (-0.1709329E+01)
number of electron 183.9999969 magnetization
augmentation part 8.2940401 magnetization
Broyden mixing:
rms(total) = 0.42655E+01 rms(broyden)= 0.42629E+01
rms(prec ) = 0.44258E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.85451447
-Hartree energ DENC = -19779.53563365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60196745
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03055229
eigenvalues EBANDS = -2986.02322177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.22186902 eV
energy without entropy = -435.25242131 energy(sigma->0) = -435.23205312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4607797E+02 (-0.1504534E+02)
number of electron 183.9999967 magnetization
augmentation part 6.3957244 magnetization
Broyden mixing:
rms(total) = 0.20831E+01 rms(broyden)= 0.20823E+01
rms(prec ) = 0.21211E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1490
1.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.85451447
-Hartree energ DENC = -20206.43027299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95042785
PAW double counting = 10126.39434029 -9980.91138546
entropy T*S EENTRO = 0.04098214
eigenvalues EBANDS = -2533.28421062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14389873 eV
energy without entropy = -389.18488086 energy(sigma->0) = -389.15755944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3528624E+01 (-0.1238113E+01)
number of electron 183.9999968 magnetization
augmentation part 6.1021475 magnetization
Broyden mixing:
rms(total) = 0.10410E+01 rms(broyden)= 0.10407E+01
rms(prec ) = 0.10660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
1.2889 1.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.85451447
-Hartree energ DENC = -20346.46932536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.16878995
PAW double counting = 15030.59436152 -14885.82912579
entropy T*S EENTRO = 0.04048585
eigenvalues EBANDS = -2397.21668073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61527450 eV
energy without entropy = -385.65576035 energy(sigma->0) = -385.62876978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1457363E+01 (-0.2210454E+00)
number of electron 183.9999967 magnetization
augmentation part 6.1975389 magnetization
Broyden mixing:
rms(total) = 0.42994E+00 rms(broyden)= 0.42987E+00
rms(prec ) = 0.44940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.2678 1.0755 1.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.85451447
-Hartree energ DENC = -20417.63365085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.18988378
PAW double counting = 17256.69953079 -17112.14599863
entropy T*S EENTRO = 0.02952138
eigenvalues EBANDS = -2328.39341794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15791141 eV
energy without entropy = -384.18743278 energy(sigma->0) = -384.16775187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5537337E+00 (-0.1295721E+00)
number of electron 183.9999968 magnetization
augmentation part 6.1692159 magnetization
Broyden mixing:
rms(total) = 0.10720E+00 rms(broyden)= 0.10707E+00
rms(prec ) = 0.12591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3322
2.3079 1.0629 0.9790 0.9790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.85451447
-Hartree energ DENC = -20497.31857300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.36886660
PAW double counting = 18917.68272056 -18773.42882336
entropy T*S EENTRO = 0.01297181
eigenvalues EBANDS = -2252.01756038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60417769 eV
energy without entropy = -383.61714950 energy(sigma->0) = -383.60850162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5949712E-01 (-0.1099713E-01)
number of electron 183.9999968 magnetization
augmentation part 6.1566223 magnetization
Broyden mixing:
rms(total) = 0.77976E-01 rms(broyden)= 0.77948E-01
rms(prec ) = 0.94217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3459
2.2191 1.4498 1.0902 1.0902 0.8801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.85451447
-Hartree energ DENC = -20515.39314713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.91513949
PAW double counting = 19007.00787361 -18862.72375724
entropy T*S EENTRO = 0.01970508
eigenvalues EBANDS = -2234.46671445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54468057 eV
energy without entropy = -383.56438565 energy(sigma->0) = -383.55124893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3766829E-01 (-0.7511505E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1581844 magnetization
Broyden mixing:
rms(total) = 0.52270E-01 rms(broyden)= 0.52190E-01
rms(prec ) = 0.67228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3237
2.1548 1.6956 1.1811 1.1811 0.8261 0.9035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.85451447
-Hartree energ DENC = -20532.57099873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21497137
PAW double counting = 18984.89646757 -18840.52621638
entropy T*S EENTRO = 0.04082317
eigenvalues EBANDS = -2217.65827935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50701228 eV
energy without entropy = -383.54783545 energy(sigma->0) = -383.52062000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.1356655E-01 (-0.4034079E-02)
number of electron 183.9999968 magnetization
augmentation part 6.1540595 magnetization
Broyden mixing:
rms(total) = 0.63118E-01 rms(broyden)= 0.62972E-01
rms(prec ) = 0.73843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2268
2.0353 2.0353 1.0084 1.0084 1.0087 1.0087 0.4826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.85451447
-Hartree energ DENC = -20545.52962187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48487663
PAW double counting = 18985.59303195 -18841.19518167
entropy T*S EENTRO = 0.03745518
eigenvalues EBANDS = -2204.98022602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49344573 eV
energy without entropy = -383.53090091 energy(sigma->0) = -383.50593079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.4731542E-02 (-0.4168708E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1520833 magnetization
Broyden mixing:
rms(total) = 0.35783E-01 rms(broyden)= 0.35536E-01
rms(prec ) = 0.47799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
2.4103 2.4103 1.1370 1.1370 0.8916 0.9270 0.9270 0.3664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.85451447
-Hartree energ DENC = -20551.17173484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58996581
PAW double counting = 18984.62877086 -18840.21906003
entropy T*S EENTRO = 0.04118509
eigenvalues EBANDS = -2199.45406114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48871418 eV
energy without entropy = -383.52989928 energy(sigma->0) = -383.50244255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1243987E-02 (-0.3295288E-02)
number of electron 183.9999968 magnetization
augmentation part 6.1512609 magnetization
Broyden mixing:
rms(total) = 0.47178E-01 rms(broyden)= 0.47005E-01
rms(prec ) = 0.55146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3181
2.7408 2.7408 1.1036 1.1036 1.0589 1.0589 0.8728 0.8728 0.3107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.85451447
-Hartree energ DENC = -20564.51172096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79402530
PAW double counting = 18968.05657399 -18823.60921766
entropy T*S EENTRO = 0.03775560
eigenvalues EBANDS = -2186.35110654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48747020 eV
energy without entropy = -383.52522580 energy(sigma->0) = -383.50005540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2089112E-02 (-0.9028634E-03)
number of electron 183.9999968 magnetization
augmentation part 6.1501337 magnetization
Broyden mixing:
rms(total) = 0.25375E-01 rms(broyden)= 0.25245E-01
rms(prec ) = 0.30819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
3.0108 2.6018 1.0995 1.0995 1.1191 1.1191 1.0112 0.6003 0.4658 0.3258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.85451447
-Hartree energ DENC = -20575.72637659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95873582
PAW double counting = 18948.34508755 -18803.87910543
entropy T*S EENTRO = 0.03929975
eigenvalues EBANDS = -2175.32342047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48955931 eV
energy without entropy = -383.52885906 energy(sigma->0) = -383.50265923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.4325236E-02 (-0.9515837E-03)
number of electron 183.9999968 magnetization
augmentation part 6.1493420 magnetization
Broyden mixing:
rms(total) = 0.20878E-01 rms(broyden)= 0.20791E-01
rms(prec ) = 0.25824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
3.3961 2.4849 1.2171 1.2171 1.0335 1.0335 1.0248 1.0248 0.7518 0.3561
0.3102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.85451447
-Hartree energ DENC = -20578.91135074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99307853
PAW double counting = 18945.27157398 -18800.80331898
entropy T*S EENTRO = 0.03810099
eigenvalues EBANDS = -2172.17818841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49388454 eV
energy without entropy = -383.53198554 energy(sigma->0) = -383.50658487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.9343922E-02 (-0.2457938E-03)
number of electron 183.9999968 magnetization
augmentation part 6.1486226 magnetization
Broyden mixing:
rms(total) = 0.10707E-01 rms(broyden)= 0.10669E-01
rms(prec ) = 0.14601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3020
3.6273 2.4930 1.3868 1.3868 1.1730 1.1730 1.0874 0.9508 0.9508 0.7173
0.3636 0.3136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.85451447
-Hartree energ DENC = -20584.69466002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05130943
PAW double counting = 18940.03825684 -18795.56755581
entropy T*S EENTRO = 0.03854987
eigenvalues EBANDS = -2166.46534885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50322847 eV
energy without entropy = -383.54177834 energy(sigma->0) = -383.51607842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1169829E-01 (-0.3033643E-03)
number of electron 183.9999968 magnetization
augmentation part 6.1485052 magnetization
Broyden mixing:
rms(total) = 0.16381E-01 rms(broyden)= 0.16353E-01
rms(prec ) = 0.19259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4097
4.7478 2.4313 2.2590 1.1909 1.1909 1.1447 1.1447 0.9409 0.9409 0.9322
0.7254 0.3661 0.3110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.85451447
-Hartree energ DENC = -20589.60648952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07417423
PAW double counting = 18932.19699141 -18787.72382515
entropy T*S EENTRO = 0.03800462
eigenvalues EBANDS = -2161.59000242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51492675 eV
energy without entropy = -383.55293137 energy(sigma->0) = -383.52759496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9868342E-02 (-0.2420677E-03)
number of electron 183.9999968 magnetization
augmentation part 6.1484181 magnetization
Broyden mixing:
rms(total) = 0.72533E-02 rms(broyden)= 0.71236E-02
rms(prec ) = 0.85144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4624
5.4992 2.6857 2.3656 1.2323 1.2323 0.9483 0.9483 1.1216 1.1216 1.0993
0.7717 0.7717 0.3656 0.3108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.85451447
-Hartree energ DENC = -20594.82418679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10369413
PAW double counting = 18925.41907282 -18780.94405409
entropy T*S EENTRO = 0.03920067
eigenvalues EBANDS = -2156.41474190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52479509 eV
energy without entropy = -383.56399576 energy(sigma->0) = -383.53786198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5655035E-02 (-0.7125649E-04)
number of electron 183.9999968 magnetization
augmentation part 6.1483047 magnetization
Broyden mixing:
rms(total) = 0.71437E-02 rms(broyden)= 0.71367E-02
rms(prec ) = 0.81306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4603
5.8451 2.7053 2.4629 1.3229 1.3229 0.9932 0.9932 1.0824 1.0587 1.0587
0.8494 0.8494 0.6836 0.3657 0.3109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.85451447
-Hartree energ DENC = -20596.43734876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10510897
PAW double counting = 18925.54877116 -18781.07350252
entropy T*S EENTRO = 0.03925132
eigenvalues EBANDS = -2154.80895038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53045013 eV
energy without entropy = -383.56970145 energy(sigma->0) = -383.54353390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4529486E-02 (-0.2762190E-04)
number of electron 183.9999968 magnetization
augmentation part 6.1482485 magnetization
Broyden mixing:
rms(total) = 0.22287E-02 rms(broyden)= 0.22032E-02
rms(prec ) = 0.29342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5299
6.5016 3.0316 2.4575 1.5331 1.5331 1.1164 1.1164 0.9757 0.9757 1.1147
0.8803 0.8803 0.9237 0.7610 0.3109 0.3657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.85451447
-Hartree energ DENC = -20597.09115118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10057491
PAW double counting = 18929.52024179 -18785.04469961
entropy T*S EENTRO = 0.03887663
eigenvalues EBANDS = -2154.15504222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53497961 eV
energy without entropy = -383.57385624 energy(sigma->0) = -383.54793849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4623512E-02 (-0.2872964E-04)
number of electron 183.9999968 magnetization
augmentation part 6.1482556 magnetization
Broyden mixing:
rms(total) = 0.27824E-02 rms(broyden)= 0.27710E-02
rms(prec ) = 0.31864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6061
7.4254 3.4065 2.2880 2.2880 1.2727 1.2727 0.9915 0.9915 1.1751 1.1751
0.9042 0.9042 0.8916 0.8916 0.7490 0.3109 0.3657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.85451447
-Hartree energ DENC = -20597.72471507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09361534
PAW double counting = 18933.14338112 -18788.66715191
entropy T*S EENTRO = 0.03872615
eigenvalues EBANDS = -2153.51967883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53960313 eV
energy without entropy = -383.57832928 energy(sigma->0) = -383.55251184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2374501E-02 (-0.1114301E-04)
number of electron 183.9999968 magnetization
augmentation part 6.1481933 magnetization
Broyden mixing:
rms(total) = 0.13022E-02 rms(broyden)= 0.13004E-02
rms(prec ) = 0.15232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6325
7.5581 3.7534 2.3544 2.3544 1.4694 1.4694 1.0695 1.0695 1.1428 1.1428
0.9665 0.9665 0.9288 0.8661 0.8661 0.7304 0.3109 0.3657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.85451447
-Hartree energ DENC = -20597.99610608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08882106
PAW double counting = 18933.32280491 -18788.84583606
entropy T*S EENTRO = 0.03882835
eigenvalues EBANDS = -2153.24670988
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54197763 eV
energy without entropy = -383.58080598 energy(sigma->0) = -383.55492041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1186025E-02 (-0.7479113E-05)
number of electron 183.9999968 magnetization
augmentation part 6.1481201 magnetization
Broyden mixing:
rms(total) = 0.10971E-02 rms(broyden)= 0.10921E-02
rms(prec ) = 0.12354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6804
7.8818 4.2370 2.4782 2.4782 1.6831 1.0335 1.0335 1.2371 1.2371 1.3097
1.3097 0.9343 0.9343 0.9183 0.9183 0.8841 0.7425 0.3109 0.3657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.85451447
-Hartree energ DENC = -20598.06402245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08704236
PAW double counting = 18933.09162078 -18788.61483971
entropy T*S EENTRO = 0.03890993
eigenvalues EBANDS = -2153.17809463
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54316365 eV
energy without entropy = -383.58207358 energy(sigma->0) = -383.55613363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.6726856E-03 (-0.2699889E-05)
number of electron 183.9999968 magnetization
augmentation part 6.1481128 magnetization
Broyden mixing:
rms(total) = 0.57253E-03 rms(broyden)= 0.57164E-03
rms(prec ) = 0.65054E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7212
8.3550 4.8052 2.5718 2.5718 1.6891 1.6891 1.0614 1.0614 1.1691 1.1691
1.1976 0.9456 0.9456 0.9599 0.9599 0.9279 0.9279 0.7402 0.3109 0.3657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.85451447
-Hartree energ DENC = -20598.08373691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08551648
PAW double counting = 18932.45044538 -18787.97392703
entropy T*S EENTRO = 0.03885484
eigenvalues EBANDS = -2153.15720918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54383634 eV
energy without entropy = -383.58269118 energy(sigma->0) = -383.55678795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2410785E-03 (-0.1224250E-05)
number of electron 183.9999968 magnetization
augmentation part 6.1481129 magnetization
Broyden mixing:
rms(total) = 0.36901E-03 rms(broyden)= 0.36762E-03
rms(prec ) = 0.43209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7293
8.3711 5.0088 2.5532 2.5532 1.9702 1.9702 1.0687 1.0687 1.1988 1.1988
1.1693 1.1693 0.9471 0.9471 1.0426 0.8990 0.8990 0.8656 0.7385 0.3657
0.3109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.85451447
-Hartree energ DENC = -20598.10934856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08554144
PAW double counting = 18932.77024131 -18788.29369509
entropy T*S EENTRO = 0.03884884
eigenvalues EBANDS = -2153.13188543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54407742 eV
energy without entropy = -383.58292626 energy(sigma->0) = -383.55702703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1552639E-03 (-0.4440560E-06)
number of electron 183.9999968 magnetization
augmentation part 6.1481157 magnetization
Broyden mixing:
rms(total) = 0.24701E-03 rms(broyden)= 0.24688E-03
rms(prec ) = 0.28987E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7420
8.5959 5.3520 2.7862 2.6187 1.8517 1.8517 1.0670 1.0670 1.3132 1.3132
1.2855 1.2855 0.9425 0.9425 0.9428 0.9428 1.0017 0.8745 0.8745 0.7378
0.3657 0.3109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.85451447
-Hartree energ DENC = -20598.10884692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08542395
PAW double counting = 18932.57512527 -18788.09861722
entropy T*S EENTRO = 0.03885625
eigenvalues EBANDS = -2153.13239407
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54423268 eV
energy without entropy = -383.58308893 energy(sigma->0) = -383.55718476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7718787E-04 (-0.2842196E-06)
number of electron 183.9999968 magnetization
augmentation part 6.1481225 magnetization
Broyden mixing:
rms(total) = 0.15321E-03 rms(broyden)= 0.15285E-03
rms(prec ) = 0.17993E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7593
8.6537 5.5270 2.8536 2.4833 1.9792 1.9792 1.7908 1.0618 1.0618 1.1989
1.1989 1.2766 1.2766 0.9394 0.9394 1.0303 1.0303 0.9600 0.9041 0.9041
0.7388 0.3657 0.3109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.85451447
-Hartree energ DENC = -20598.10527176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08523927
PAW double counting = 18932.36056374 -18787.88403644
entropy T*S EENTRO = 0.03885843
eigenvalues EBANDS = -2153.13588319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54430987 eV
energy without entropy = -383.58316830 energy(sigma->0) = -383.55726268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4386516E-04 (-0.1900500E-06)
number of electron 183.9999968 magnetization
augmentation part 6.1481173 magnetization
Broyden mixing:
rms(total) = 0.23120E-03 rms(broyden)= 0.23022E-03
rms(prec ) = 0.25892E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7988
8.8173 5.9224 3.6651 2.6724 2.4045 1.6984 1.6984 1.3401 1.3401 1.0652
1.0652 1.1700 1.1700 1.1830 0.9327 0.9327 1.0440 1.0440 0.8753 0.8753
0.8393 0.7392 0.3109 0.3657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.85451447
-Hartree energ DENC = -20598.11066679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08543687
PAW double counting = 18932.49624030 -18788.01973570
entropy T*S EENTRO = 0.03887209
eigenvalues EBANDS = -2153.13072057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54435373 eV
energy without entropy = -383.58322583 energy(sigma->0) = -383.55731110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2755963E-04 (-0.1277469E-06)
number of electron 183.9999968 magnetization
augmentation part 6.1481111 magnetization
Broyden mixing:
rms(total) = 0.10025E-03 rms(broyden)= 0.10002E-03
rms(prec ) = 0.11201E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7891
8.8398 6.0882 3.7939 2.5239 2.5239 1.5676 1.5676 1.5754 1.5754 1.0593
1.0593 1.1644 1.1644 0.9446 0.9446 1.1251 0.9862 0.9862 0.9088 0.9088
1.0019 1.0019 0.7387 0.3109 0.3657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.85451447
-Hartree energ DENC = -20598.11484720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08549877
PAW double counting = 18932.43773510 -18787.96124425
entropy T*S EENTRO = 0.03886184
eigenvalues EBANDS = -2153.12660562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54438129 eV
energy without entropy = -383.58324314 energy(sigma->0) = -383.55733524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5733295E-05 (-0.4830299E-07)
number of electron 183.9999968 magnetization
augmentation part 6.1481111 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.85451447
-Hartree energ DENC = -20598.11322439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08545157
PAW double counting = 18932.41594002 -18787.93944131
entropy T*S EENTRO = 0.03885621
eigenvalues EBANDS = -2153.12818919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54438703 eV
energy without entropy = -383.58324324 energy(sigma->0) = -383.55733910
--------------------------------------------------------------------------------------------------------
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 -57.6100 2 -57.5288 3 -57.9256 4 -57.7065 5 -57.6327
6 -58.0383 7 -93.1768 8 -93.4832 9 -93.2640 10 -92.9826
11 -92.9370 12 -93.2453 13 -93.6049 14 -93.2906 15 -93.0221
16 -93.1612 17 -79.4796 18 -79.9045 19 -80.4157 20 -80.1747
21 -79.5599 22 -79.9278 23 -80.5178 24 -80.2928 25 -72.1415
26 -72.3284 27 -72.4704 28 -72.1522 29 -72.6623 30 -72.3600
31 -41.7142 32 -41.6351 33 -43.5282 34 -41.3391 35 -41.2859
36 -41.3723 37 -41.7162 38 -41.7328 39 -41.6866 40 -44.7656
41 -44.5958 42 -40.0236 43 -39.9239 44 -39.9865 45 -39.9838
46 -39.8981 47 -39.9728 48 -43.0424 49 -43.0618 50 -43.1650
51 -43.1864 52 -41.8334 53 -41.7356 54 -43.6370 55 -41.4577
56 -41.3935 57 -41.4704 58 -41.8241 59 -41.8739 60 -41.8061
61 -44.8288 62 -44.7314 63 -40.0486 64 -40.0227 65 -40.0851
66 -40.0579 67 -40.1096 68 -40.1367 69 -43.3258 70 -43.2837
71 -43.1203 72 -43.1430
E-fermi : -5.3180 XC(G=0): -1.0457 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0767 2.00000
2 -24.9276 2.00000
3 -24.5115 2.00000
4 -24.4232 2.00000
5 -24.2629 2.00000
6 -24.2018 2.00000
7 -23.7344 2.00000
8 -23.6793 2.00000
9 -20.8249 2.00000
10 -20.6560 2.00000
11 -20.5385 2.00000
12 -20.4730 2.00000
13 -19.8005 2.00000
14 -19.7021 2.00000
15 -17.3322 2.00000
16 -17.2228 2.00000
17 -16.8344 2.00000
18 -16.7392 2.00000
19 -16.4371 2.00000
20 -16.3544 2.00000
21 -13.7494 2.00000
22 -13.7291 2.00000
23 -13.4668 2.00000
24 -13.3361 2.00000
25 -13.0111 2.00000
26 -12.9477 2.00000
27 -12.5449 2.00000
28 -12.4246 2.00000
29 -12.4073 2.00000
30 -12.3201 2.00000
31 -11.8241 2.00000
32 -11.7463 2.00000
33 -11.6996 2.00000
34 -11.5870 2.00000
35 -11.5341 2.00000
36 -11.4555 2.00000
37 -10.7247 2.00000
38 -10.6179 2.00000
39 -10.3240 2.00000
40 -10.2237 2.00000
41 -10.0368 2.00000
42 -9.9857 2.00000
43 -9.8877 2.00000
44 -9.8042 2.00000
45 -9.7960 2.00000
46 -9.7701 2.00000
47 -9.7019 2.00000
48 -9.6227 2.00000
49 -9.5678 2.00000
50 -9.5019 2.00000
51 -9.3724 2.00000
52 -9.3277 2.00000
53 -9.2886 2.00000
54 -9.1746 2.00000
55 -9.1669 2.00000
56 -9.1075 2.00000
57 -8.8431 2.00000
58 -8.7998 2.00000
59 -8.7518 2.00000
60 -8.7146 2.00000
61 -8.6314 2.00000
62 -8.4772 2.00000
63 -8.3154 2.00000
64 -8.2461 2.00000
65 -8.2205 2.00000
66 -8.1417 2.00000
67 -8.0309 2.00000
68 -8.0251 2.00000
69 -7.8611 2.00000
70 -7.7924 2.00000
71 -7.7407 2.00000
72 -7.5464 2.00000
73 -7.4839 2.00000
74 -7.3947 2.00000
75 -7.3179 2.00000
76 -7.2362 2.00000
77 -7.2087 2.00000
78 -7.1231 2.00000
79 -7.0927 2.00000
80 -7.0051 2.00000
81 -6.8833 2.00000
82 -6.8484 2.00000
83 -6.7222 2.00000
84 -6.6734 2.00000
85 -6.2624 2.00000
86 -6.2354 2.00000
87 -6.0493 2.00000
88 -6.0314 2.00001
89 -5.8343 2.00160
90 -5.5460 2.06845
91 -5.5010 2.02787
92 -5.4531 1.90207
93 -0.9403 -0.00000
94 -0.7503 -0.00000
95 -0.5408 -0.00000
96 -0.4552 -0.00000
97 -0.2928 -0.00000
98 -0.2658 -0.00000
99 -0.1182 -0.00000
100 -0.0642 -0.00000
101 0.0254 0.00000
102 0.1915 0.00000
103 0.2194 0.00000
104 0.2418 0.00000
105 0.2915 0.00000
106 0.3450 0.00000
107 0.3912 0.00000
108 0.4324 0.00000
109 0.4623 0.00000
110 0.4727 0.00000
111 0.5232 0.00000
112 0.5849 0.00000
113 0.6013 0.00000
114 0.6574 0.00000
115 0.7055 0.00000
116 0.7159 0.00000
117 0.7417 0.00000
118 0.7705 0.00000
119 0.8015 0.00000
120 0.8240 0.00000
121 0.8457 0.00000
122 0.8716 0.00000
123 0.9161 0.00000
124 0.9213 0.00000
125 0.9907 0.00000
126 1.0130 0.00000
127 1.0598 0.00000
128 1.0642 0.00000
129 1.0921 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.666 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.268 -3.081 0.019 -0.194 -0.116 0.002 -0.030 -0.018
-3.081 1.332 -0.014 0.155 0.084 -0.001 0.017 0.010
0.019 -0.014 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.194 0.155 -0.005 1.600 -0.007 0.005 0.128 0.002
-0.116 0.084 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 2996.35535 5398.67632 5865.81048 961.25939 1028.53779 -826.00920
Hartree 5088.26113 7419.40528 8090.44145 728.23608 866.35708 -786.53486
E(xc) -724.00664 -723.55431 -724.01967 0.72334 0.40242 0.01187
Local -10065.86777-14780.07174-15960.68835 -1647.11822 -1882.07318 1625.12821
n-local -63.49427 -63.56727 -66.36326 0.24232 0.57808 1.06915
augment 10.08076 9.30442 11.92625 -2.13272 -0.59502 -0.49822
Kinetic 2734.17637 2715.94334 2758.79650 -41.21239 -13.04015 -13.12762
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.7323196 -11.1012229 -11.3338510 -0.0022074 0.1670265 0.0393162
in kB -2.0885841 -1.9762364 -2.0176488 -0.0003930 0.0297340 0.0069991
external PRESSURE = -2.0274898 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.167E+02 0.293E+02 0.111E+03 -.199E+02 -.301E+02 -.118E+03 0.318E+01 0.808E+00 0.764E+01 -.436E-05 0.107E-04 0.320E-04
-.553E+02 0.218E+02 -.396E+02 0.566E+02 -.230E+02 0.421E+02 -.136E+01 0.125E+01 -.248E+01 0.103E-05 -.253E-04 0.170E-05
-.680E+02 0.237E+01 0.333E+02 0.699E+02 -.239E+01 -.357E+02 -.197E+01 0.237E-01 0.237E+01 0.708E-05 0.925E-06 -.131E-05
0.118E+02 -.501E+02 -.262E+02 -.135E+02 0.527E+02 0.265E+02 0.168E+01 -.255E+01 -.276E+00 -.610E-04 -.942E-06 -.982E-05
0.271E+01 0.149E+02 -.515E+02 -.374E+01 -.171E+02 0.534E+02 0.102E+01 0.218E+01 -.195E+01 -.636E-04 -.249E-04 0.401E-05
0.264E+02 -.304E+02 0.106E+01 -.295E+02 0.303E+02 -.819E+00 0.300E+01 0.257E-01 -.249E+00 -.273E-04 0.810E-05 -.980E-05
-.226E+02 -.633E+02 0.580E+00 0.236E+02 0.661E+02 -.482E-01 -.102E+01 -.285E+01 -.552E+00 -.270E-04 -.116E-04 -.122E-04
0.205E+02 0.344E+02 0.650E+02 -.239E+02 -.396E+02 -.681E+02 0.347E+01 0.535E+01 0.320E+01 -.388E-04 0.380E-05 -.149E-04
-.880E+02 -.236E+02 0.528E+02 0.944E+02 0.241E+02 -.553E+02 -.657E+01 -.544E+00 0.257E+01 -.256E-04 -.110E-05 0.581E-05
-.774E+02 0.424E+02 -.380E+02 0.821E+02 -.477E+02 0.401E+02 -.453E+01 0.529E+01 -.203E+01 -.286E-04 -.932E-05 -.325E-04
-.665E+02 -.727E+02 0.139E+02 0.702E+02 0.785E+02 -.168E+02 -.359E+01 -.565E+01 0.282E+01 -.321E-04 -.280E-04 -.207E-04
-----------------------------------------------------------------------------------------------
-.430E+02 0.225E+02 0.921E+02 -.128E-12 -.298E-12 -.227E-12 0.430E+02 -.225E+02 -.921E+02 -.163E-03 -.145E-02 -.410E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.47775 11.19774 6.32447 0.008376 -0.001093 -0.001507
10.85604 9.01838 8.52124 0.004793 -0.000439 -0.000362
13.60726 10.88852 6.16763 0.012714 0.001741 -0.004524
17.78091 6.45521 4.65364 0.008337 0.011029 -0.000114
15.85984 7.30088 6.95771 0.007086 0.007374 0.000239
15.47524 4.46127 4.03060 0.003987 0.005783 0.003700
9.90648 10.53735 7.99015 -0.066065 -0.026376 -0.005486
12.13411 12.04039 6.26089 -0.007198 -0.003744 0.002945
6.74892 10.20986 8.33015 -0.066271 -0.011453 0.019806
5.07886 8.54946 10.17966 -0.001073 0.005307 -0.014574
6.62815 7.23529 7.84190 -0.011854 0.016101 0.000665
17.63792 7.12699 6.40795 -0.020445 -0.052440 0.013535
17.30207 4.67400 4.38508 0.003271 -0.016989 -0.003143
19.62898 9.52470 6.91309 0.002784 -0.043117 0.034894
19.35468 11.69734 8.97357 0.171435 0.065313 0.120380
18.44538 12.21832 6.13169 -0.025061 0.026975 0.184462
10.00405 11.74272 9.11896 0.030744 0.028997 -0.001020
8.31724 10.09852 7.87105 0.114402 0.014941 -0.016418
12.18365 12.92767 7.68768 0.019696 0.007830 0.008102
12.14446 13.05976 4.94527 0.020678 0.019363 -0.009492
18.49641 6.14488 7.42905 -0.007125 0.021719 -0.006986
18.31670 8.62692 6.48355 0.032784 0.053885 -0.000388
17.76131 3.90092 5.79896 0.003293 0.006329 -0.004017
18.19381 3.93338 3.18671 0.001418 0.006123 0.021502
6.16001 8.63554 8.80177 0.000129 -0.002650 0.001137
6.66425 7.48430 6.13845 0.015849 0.005940 -0.000029
3.65329 9.51598 10.07201 0.013315 0.014031 0.022406
19.16418 11.14513 7.31988 -0.045101 0.006375 -0.123139
18.77659 11.83738 4.48801 0.189413 -0.133086 -0.226411
20.94504 12.09390 9.51796 -0.309532 -0.064890 0.017086
10.46465 10.38931 5.57393 -0.000754 -0.005160 -0.002416
9.72991 11.94084 5.99445 -0.008583 -0.001155 -0.000776
10.71788 12.38633 8.92322 -0.027121 -0.024968 0.005512
10.75620 8.19851 7.79377 -0.000578 -0.003473 0.000877
10.47581 8.65733 9.48872 0.000401 -0.002347 0.003037
11.92746 9.23813 8.64553 -0.004139 -0.001006 -0.000522
14.56119 11.44130 6.15580 -0.009633 -0.004771 0.002073
13.56496 10.27651 5.25303 0.003419 0.000320 0.003737
13.63641 10.20472 7.02909 -0.001389 0.002391 -0.001811
12.94057 13.51526 7.84236 -0.021618 -0.010845 -0.004977
12.99521 13.23417 4.51281 -0.023151 -0.005347 0.007409
6.57598 11.12337 9.50024 0.000583 -0.000046 -0.002667
5.98388 10.74149 7.16452 -0.001455 0.002639 -0.003072
4.69237 7.11510 10.30162 0.002922 0.001710 0.004278
5.77008 9.03597 11.40797 0.003356 0.004799 0.005403
8.00559 6.80199 8.21605 0.006154 -0.004691 -0.003829
5.63402 6.16754 8.14691 -0.001242 -0.004661 0.000110
7.45779 7.96329 5.71919 -0.005589 -0.000563 -0.000197
5.81015 7.69659 5.62842 -0.010166 0.005920 -0.006313
3.64792 10.46806 10.42854 0.001304 -0.008023 -0.007066
2.97364 9.39679 9.32545 -0.005371 -0.000140 -0.006299
17.19842 7.09056 3.96445 -0.000412 0.000614 -0.001818
18.84083 6.55805 4.35979 -0.002409 -0.002077 -0.000540
18.44996 5.20245 7.16637 0.000129 -0.007946 -0.004556
15.28601 7.96061 6.28930 -0.003871 0.004290 -0.000636
15.82324 7.73013 7.97070 -0.002144 -0.001856 -0.005155
15.35621 6.32268 6.99323 -0.001053 0.001723 -0.004672
15.19557 3.39922 3.96084 0.003006 -0.007367 0.002607
15.19810 4.94467 3.08008 -0.003983 -0.002419 0.001330
14.86276 4.91951 4.82163 -0.000926 -0.003499 0.004465
17.84128 2.93402 5.76522 0.007861 0.001407 -0.003052
17.79786 3.85349 2.30597 -0.004519 0.000670 -0.014177
20.28934 8.94811 8.12335 -0.005758 0.006897 -0.018220
20.58044 9.51575 5.76384 -0.000510 0.004347 -0.013325
18.53286 12.94115 9.07543 -0.004798 -0.010162 -0.015282
18.86749 10.63871 9.90251 -0.005344 -0.005850 -0.019411
16.95445 12.20146 6.24934 -0.007901 0.003952 -0.003660
18.95603 13.59497 6.40622 -0.001396 -0.014645 -0.019991
18.28804 11.06240 4.03919 0.025366 0.088356 0.043607
19.73036 11.90400 4.12466 -0.183224 -0.004151 0.079033
21.58163 11.35137 9.78677 0.091143 -0.086185 0.028724
21.44885 12.87394 9.11205 0.098609 0.124440 -0.061011
-----------------------------------------------------------------------------------
total drift: 0.005403 0.027423 0.007864
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5443870260 eV
energy without entropy= -383.5832432376 energy(sigma->0) = -383.55733910
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.179
2 0.672 1.505 0.017 2.194
3 0.671 1.504 0.017 2.192
4 0.672 1.492 0.013 2.177
5 0.672 1.504 0.017 2.193
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.333 1.958
8 0.672 0.959 0.317 1.948
9 0.674 0.966 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.896
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.947
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.980 0.239 1.897
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.943 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.975 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.964 2.232 0.014 3.209
30 0.963 2.239 0.014 3.216
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.159 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508448. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 302.644
User time (sec): 298.014
System time (sec): 4.631
Elapsed time (sec): 302.945
Maximum memory used (kb): 2885188.
Average memory used (kb): N/A
Minor page faults: 249510
Major page faults: 0
Voluntary context switches: 4914