iterations/neb0_image04_iter6_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 2024.09.28 23:30:29
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.262 0.398 0.269- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.132 0.457 0.219- 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 0.553 0.580 0.496- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.600 0.775 0.494- 58 1.10 60 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 1.72 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 1.65 28 1.74
15 0.576 0.320 0.373- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.571 0.366 0.568- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.524 0.179- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.68
20 0.128 0.597 0.264- 41 0.97 8 1.67
21 0.608 0.582 0.337- 54 0.98 12 1.66
22 0.630 0.500 0.471- 14 1.65 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- 49 1.02 48 1.02 11 1.72
27 0.467 0.555 0.359- 51 1.02 50 1.02 10 1.72
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 0.257 0.335- 72 1.02 71 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 0.116 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 0.413- 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 0.409 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 0.313- 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)
0.210258990 0.527759730 0.318226380
0.262223490 0.397611650 0.269362140
0.132028530 0.456552810 0.219495120
0.649939330 0.638036070 0.494442810
0.553496760 0.580336780 0.495984900
0.599994410 0.775187370 0.494309330
0.264180780 0.490772700 0.276404820
0.163567490 0.536278810 0.237216710
0.355647990 0.540023820 0.352474340
0.444703370 0.475488670 0.353075290
0.370009570 0.422860760 0.476916440
0.610502820 0.574221350 0.446662300
0.647604560 0.724724400 0.449637950
0.640746480 0.421573060 0.442968080
0.575847070 0.320187020 0.372550010
0.570748500 0.366128040 0.567561070
0.276789500 0.523902180 0.178606200
0.304172060 0.511056190 0.347363960
0.188067260 0.562075700 0.142933700
0.128223550 0.597373490 0.264143870
0.608098740 0.582490530 0.336863860
0.630145580 0.499531680 0.470834290
0.643279690 0.713941840 0.339131910
0.695160350 0.766062290 0.465276280
0.390415400 0.477073920 0.394080990
0.340896110 0.460683710 0.562280180
0.466529560 0.555116220 0.359047400
0.595417740 0.369433870 0.461057940
0.605957250 0.384869160 0.654521320
0.610903390 0.257499410 0.335254830
0.198657200 0.499151890 0.376689120
0.218099100 0.578585380 0.342397930
0.251259050 0.543985230 0.147865630
0.257076720 0.374624340 0.335213180
0.293952320 0.378572640 0.242601980
0.235463320 0.380490720 0.224685890
0.105513470 0.462723010 0.169424030
0.116494310 0.438782330 0.281667760
0.154440350 0.416737110 0.195856110
0.169582860 0.585174330 0.099738330
0.099846100 0.585043420 0.290209140
0.372042250 0.559942230 0.262595470
0.354524140 0.598803990 0.413495090
0.468863770 0.423145800 0.405829740
0.446949610 0.458172920 0.256474160
0.338536890 0.373707440 0.436613220
0.409487410 0.388618970 0.516170860
0.309276500 0.477157490 0.551356020
0.356894030 0.491053710 0.606282910
0.489666590 0.570171120 0.313473340
0.472451440 0.577412060 0.418954950
0.645801060 0.639598480 0.567544220
0.683991150 0.619280150 0.482015340
0.620475970 0.624884080 0.315067380
0.553551220 0.570452360 0.567868120
0.531604520 0.543382860 0.464087420
0.538954860 0.630349940 0.484806150
0.599237510 0.825589680 0.464935070
0.602048080 0.780678910 0.567270950
0.567916480 0.750997850 0.479127540
0.651299870 0.751349050 0.301172660
0.695539810 0.801101530 0.509884280
0.652298290 0.416552260 0.346184070
0.679945830 0.401224830 0.497737410
0.534099860 0.288198300 0.405388080
0.567693720 0.363064090 0.292932010
0.533558380 0.415493520 0.573755410
0.553546010 0.296670140 0.579242830
0.612539090 0.433455510 0.669434070
0.632981330 0.355761690 0.667606450
0.635519900 0.268571670 0.290983250
0.620441160 0.219736690 0.376486120
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)
0.21025899 0.52775973 0.31822638
0.26222349 0.39761165 0.26936214
0.13202853 0.45655281 0.21949512
0.64993933 0.63803607 0.49444281
0.55349676 0.58033678 0.49598490
0.59999441 0.77518737 0.49430933
0.26418078 0.49077270 0.27640482
0.16356749 0.53627881 0.23721671
0.35564799 0.54002382 0.35247434
0.44470337 0.47548867 0.35307529
0.37000957 0.42286076 0.47691644
0.61050282 0.57422135 0.44666230
0.64760456 0.72472440 0.44963795
0.64074648 0.42157306 0.44296808
0.57584707 0.32018702 0.37255001
0.57074850 0.36612804 0.56756107
0.27678950 0.52390218 0.17860620
0.30417206 0.51105619 0.34736396
0.18806726 0.56207570 0.14293370
0.12822355 0.59737349 0.26414387
0.60809874 0.58249053 0.33686386
0.63014558 0.49953168 0.47083429
0.64327969 0.71394184 0.33913191
0.69516035 0.76606229 0.46527628
0.39041540 0.47707392 0.39408099
0.34089611 0.46068371 0.56228018
0.46652956 0.55511622 0.35904740
0.59541774 0.36943387 0.46105794
0.60595725 0.38486916 0.65452132
0.61090339 0.25749941 0.33525483
0.19865720 0.49915189 0.37668912
0.21809910 0.57858538 0.34239793
0.25125905 0.54398523 0.14786563
0.25707672 0.37462434 0.33521318
0.29395232 0.37857264 0.24260198
0.23546332 0.38049072 0.22468589
0.10551347 0.46272301 0.16942403
0.11649431 0.43878233 0.28166776
0.15444035 0.41673711 0.19585611
0.16958286 0.58517433 0.09973833
0.09984610 0.58504342 0.29020914
0.37204225 0.55994223 0.26259547
0.35452414 0.59880399 0.41349509
0.46886377 0.42314580 0.40582974
0.44694961 0.45817292 0.25647416
0.33853689 0.37370744 0.43661322
0.40948741 0.38861897 0.51617086
0.30927650 0.47715749 0.55135602
0.35689403 0.49105371 0.60628291
0.48966659 0.57017112 0.31347334
0.47245144 0.57741206 0.41895495
0.64580106 0.63959848 0.56754422
0.68399115 0.61928015 0.48201534
0.62047597 0.62488408 0.31506738
0.55355122 0.57045236 0.56786812
0.53160452 0.54338286 0.46408742
0.53895486 0.63034994 0.48480615
0.59923751 0.82558968 0.46493507
0.60204808 0.78067891 0.56727095
0.56791648 0.75099785 0.47912754
0.65129987 0.75134905 0.30117266
0.69553981 0.80110153 0.50988428
0.65229829 0.41655226 0.34618407
0.67994583 0.40122483 0.49773741
0.53409986 0.28819830 0.40538808
0.56769372 0.36306409 0.29293201
0.53355838 0.41549352 0.57375541
0.55354601 0.29667014 0.57924283
0.61253909 0.43345551 0.66943407
0.63298133 0.35576169 0.66760645
0.63551990 0.26857167 0.29098325
0.62044116 0.21973669 0.37648612
position of ions in cartesian coordinates (Angst):
6.30776970 10.55519460 4.77339570
7.86670470 7.95223300 4.04043210
3.96085590 9.13105620 3.29242680
19.49817990 12.76072140 7.41664215
16.60490280 11.60673560 7.43977350
17.99983230 15.50374740 7.41463995
7.92542340 9.81545400 4.14607230
4.90702470 10.72557620 3.55825065
10.66943970 10.80047640 5.28711510
13.34110110 9.50977340 5.29612935
11.10028710 8.45721520 7.15374660
18.31508460 11.48442700 6.69993450
19.42813680 14.49448800 6.74456925
19.22239440 8.43146120 6.64452120
17.27541210 6.40374040 5.58825015
17.12245500 7.32256080 8.51341605
8.30368500 10.47804360 2.67909300
9.12516180 10.22112380 5.21045940
5.64201780 11.24151400 2.14400550
3.84670650 11.94746980 3.96215805
18.24296220 11.64981060 5.05295790
18.90436740 9.99063360 7.06251435
19.29839070 14.27883680 5.08697865
20.85481050 15.32124580 6.97914420
11.71246200 9.54147840 5.91121485
10.22688330 9.21367420 8.43420270
13.99588680 11.10232440 5.38571100
17.86253220 7.38867740 6.91586910
18.17871750 7.69738320 9.81781980
18.32710170 5.14998820 5.02882245
5.95971600 9.98303780 5.65033680
6.54297300 11.57170760 5.13596895
7.53777150 10.87970460 2.21798445
7.71230160 7.49248680 5.02819770
8.81856960 7.57145280 3.63902970
7.06389960 7.60981440 3.37028835
3.16540410 9.25446020 2.54136045
3.49482930 8.77564660 4.22501640
4.63321050 8.33474220 2.93784165
5.08748580 11.70348660 1.49607495
2.99538300 11.70086840 4.35313710
11.16126750 11.19884460 3.93893205
10.63572420 11.97607980 6.20242635
14.06591310 8.46291600 6.08744610
13.40848830 9.16345840 3.84711240
10.15610670 7.47414880 6.54919830
12.28462230 7.77237940 7.74256290
9.27829500 9.54314980 8.27034030
10.70682090 9.82107420 9.09424365
14.68999770 11.40342240 4.70210010
14.17354320 11.54824120 6.28432425
19.37403180 12.79196960 8.51316330
20.51973450 12.38560300 7.23023010
18.61427910 12.49768160 4.72601070
16.60653660 11.40904720 8.51802180
15.94813560 10.86765720 6.96131130
16.16864580 12.60699880 7.27209225
17.97712530 16.51179360 6.97402605
18.06144240 15.61357820 8.50906425
17.03749440 15.01995700 7.18691310
19.53899610 15.02698100 4.51758990
20.86619430 16.02203060 7.64826420
19.56894870 8.33104520 5.19276105
20.39837490 8.02449660 7.46606115
16.02299580 5.76396600 6.08082120
17.03081160 7.26128180 4.39398015
16.00675140 8.30987040 8.60633115
16.60638030 5.93340280 8.68864245
18.37617270 8.66911020 10.04151105
18.98943990 7.11523380 10.01409675
19.06559700 5.37143340 4.36474875
18.61323480 4.39473380 5.64729180
--------------------------------------------------------------------------------------------------------
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 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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 2384
Maximum index for augmentation-charges 1429 (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) : 0.1449640E+04 (-0.4420088E+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 = 14405.17722297
-Hartree energ DENC = -19922.95459033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95273593
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00992103
eigenvalues EBANDS = -1102.39518186
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.64005992 eV
energy without entropy = 1449.63013889 energy(sigma->0) = 1449.63675291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224197E+04 (-0.1149605E+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 = 14405.17722297
-Hartree energ DENC = -19922.95459033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95273593
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05491635
eigenvalues EBANDS = -2326.63668655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.44355055 eV
energy without entropy = 225.38863420 energy(sigma->0) = 225.42524510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5877622E+03 (-0.5844253E+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 = 14405.17722297
-Hartree energ DENC = -19922.95459033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95273593
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02210204
eigenvalues EBANDS = -2914.36606587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.31864307 eV
energy without entropy = -362.34074512 energy(sigma->0) = -362.32601042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7098278E+02 (-0.7072185E+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 = 14405.17722297
-Hartree energ DENC = -19922.95459033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95273593
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03934163
eigenvalues EBANDS = -2985.36608909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.30142672 eV
energy without entropy = -433.34076835 energy(sigma->0) = -433.31454059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1588316E+01 (-0.1585874E+01)
number of electron 184.0000102 magnetization
augmentation part 8.2846697 magnetization
Broyden mixing:
rms(total) = 0.42605E+01 rms(broyden)= 0.42580E+01
rms(prec ) = 0.44204E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -19922.95459033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.95273593
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03957334
eigenvalues EBANDS = -2986.95463690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.88974281 eV
energy without entropy = -434.92931616 energy(sigma->0) = -434.90293393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4587318E+02 (-0.1475795E+02)
number of electron 184.0000085 magnetization
augmentation part 6.3923486 magnetization
Broyden mixing:
rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01
rms(prec ) = 0.21184E+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 = 14405.17722297
-Hartree energ DENC = -20351.32562285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.23008818
PAW double counting = 10123.62810997 -9978.13571264
entropy T*S EENTRO = 0.04928720
eigenvalues EBANDS = -2532.88163798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01655955 eV
energy without entropy = -389.06584675 energy(sigma->0) = -389.03298862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3450307E+01 (-0.1351361E+01)
number of electron 184.0000082 magnetization
augmentation part 6.1002536 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2869
1.2869 1.2869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20494.33302877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.42714451
PAW double counting = 15021.60030724 -14876.83012038
entropy T*S EENTRO = 0.02866631
eigenvalues EBANDS = -2393.87814967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56625220 eV
energy without entropy = -385.59491851 energy(sigma->0) = -385.57580763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1460749E+01 (-0.2219903E+00)
number of electron 184.0000083 magnetization
augmentation part 6.1959497 magnetization
Broyden mixing:
rms(total) = 0.43480E+00 rms(broyden)= 0.43473E+00
rms(prec ) = 0.45411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
2.2727 1.0741 1.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20567.69592552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.39444428
PAW double counting = 17235.73212397 -17091.17309703
entropy T*S EENTRO = 0.03654764
eigenvalues EBANDS = -2322.81852487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10550297 eV
energy without entropy = -384.14205061 energy(sigma->0) = -384.11768551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5405641E+00 (-0.1642260E+00)
number of electron 184.0000083 magnetization
augmentation part 6.1685240 magnetization
Broyden mixing:
rms(total) = 0.13139E+00 rms(broyden)= 0.13125E+00
rms(prec ) = 0.14969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3163
2.2881 1.1078 0.9346 0.9346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20650.50158948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.57795540
PAW double counting = 18928.59719496 -18784.34595499
entropy T*S EENTRO = 0.01944969
eigenvalues EBANDS = -2243.33092300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56493887 eV
energy without entropy = -383.58438856 energy(sigma->0) = -383.57142210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7859678E-01 (-0.1807954E-01)
number of electron 184.0000083 magnetization
augmentation part 6.1601747 magnetization
Broyden mixing:
rms(total) = 0.92598E-01 rms(broyden)= 0.92520E-01
rms(prec ) = 0.10922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2585
2.3010 1.1467 1.0012 0.9218 0.9218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20667.50421106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01202675
PAW double counting = 18988.32693443 -18844.04537822
entropy T*S EENTRO = 0.03674147
eigenvalues EBANDS = -2226.73138403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48634209 eV
energy without entropy = -383.52308356 energy(sigma->0) = -383.49858925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3035196E-01 (-0.1175766E-01)
number of electron 184.0000082 magnetization
augmentation part 6.1564851 magnetization
Broyden mixing:
rms(total) = 0.71297E-01 rms(broyden)= 0.71196E-01
rms(prec ) = 0.87632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2200
2.1853 1.5505 1.0881 1.0881 0.7040 0.7040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20680.19740981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27248989
PAW double counting = 19011.67466575 -18867.35552932
entropy T*S EENTRO = 0.04343266
eigenvalues EBANDS = -2214.31256788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45599013 eV
energy without entropy = -383.49942279 energy(sigma->0) = -383.47046769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1285677E-01 (-0.1294979E-01)
number of electron 184.0000083 magnetization
augmentation part 6.1585108 magnetization
Broyden mixing:
rms(total) = 0.75419E-01 rms(broyden)= 0.75283E-01
rms(prec ) = 0.87976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
2.1236 1.8113 1.0541 1.0541 0.7962 0.7962 0.4205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20695.13876302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50186275
PAW double counting = 18989.38500145 -18845.01245348
entropy T*S EENTRO = 0.04278005
eigenvalues EBANDS = -2199.64048968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44313336 eV
energy without entropy = -383.48591341 energy(sigma->0) = -383.45739338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1280733E-01 (-0.1126842E-01)
number of electron 184.0000083 magnetization
augmentation part 6.1535072 magnetization
Broyden mixing:
rms(total) = 0.73297E-01 rms(broyden)= 0.73081E-01
rms(prec ) = 0.85960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1297
2.0747 2.0747 1.0974 1.0974 0.8779 0.8779 0.4688 0.4688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20702.62098469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64802891
PAW double counting = 18990.49422916 -18846.11051309
entropy T*S EENTRO = 0.04635852
eigenvalues EBANDS = -2192.30637341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43032603 eV
energy without entropy = -383.47668455 energy(sigma->0) = -383.44577887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.9695055E-02 (-0.1070350E-01)
number of electron 184.0000082 magnetization
augmentation part 6.1534162 magnetization
Broyden mixing:
rms(total) = 0.47730E-01 rms(broyden)= 0.47442E-01
rms(prec ) = 0.57523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2241
2.6210 2.6210 0.9932 0.9932 1.0659 1.0659 0.7938 0.4313 0.4313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20712.49018203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79803493
PAW double counting = 18984.02154746 -18839.61394726
entropy T*S EENTRO = 0.04575123
eigenvalues EBANDS = -2182.60076388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42063098 eV
energy without entropy = -383.46638221 energy(sigma->0) = -383.43588139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3068156E-02 (-0.4643036E-02)
number of electron 184.0000082 magnetization
augmentation part 6.1508314 magnetization
Broyden mixing:
rms(total) = 0.50692E-01 rms(broyden)= 0.50550E-01
rms(prec ) = 0.58378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2142
3.0729 2.5218 1.0917 1.0917 1.0860 0.9348 0.9348 0.4868 0.4605 0.4605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20731.35450154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06423043
PAW double counting = 18953.19218038 -18808.74467659
entropy T*S EENTRO = 0.04776437
eigenvalues EBANDS = -2164.04148844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41756282 eV
energy without entropy = -383.46532719 energy(sigma->0) = -383.43348428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8307023E-03 (-0.5301986E-02)
number of electron 184.0000083 magnetization
augmentation part 6.1502789 magnetization
Broyden mixing:
rms(total) = 0.25448E-01 rms(broyden)= 0.25211E-01
rms(prec ) = 0.31240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
3.3165 2.5030 0.9417 0.9417 1.1103 1.1103 1.0125 0.8250 0.4572 0.4572
0.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20738.84612629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16658709
PAW double counting = 18950.54179822 -18806.08940754
entropy T*S EENTRO = 0.04818236
eigenvalues EBANDS = -2156.65835592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41839352 eV
energy without entropy = -383.46657588 energy(sigma->0) = -383.43445431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5105532E-02 (-0.3927870E-03)
number of electron 184.0000082 magnetization
augmentation part 6.1493606 magnetization
Broyden mixing:
rms(total) = 0.13791E-01 rms(broyden)= 0.13755E-01
rms(prec ) = 0.18675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2189
3.5728 2.4883 0.9572 0.9572 1.2463 1.2463 1.1520 0.8398 0.8398 0.4520
0.4520 0.4232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20743.74519890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20309075
PAW double counting = 18939.22149131 -18794.76531874
entropy T*S EENTRO = 0.04913009
eigenvalues EBANDS = -2151.80562214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42349906 eV
energy without entropy = -383.47262915 energy(sigma->0) = -383.43987575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.1189921E-01 (-0.4557541E-03)
number of electron 184.0000083 magnetization
augmentation part 6.1476432 magnetization
Broyden mixing:
rms(total) = 0.24718E-01 rms(broyden)= 0.24647E-01
rms(prec ) = 0.27975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
3.9659 2.5786 2.0132 1.2927 1.0011 1.0011 1.0235 1.0235 0.7537 0.7537
0.4559 0.4559 0.4218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20751.63378516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25591761
PAW double counting = 18929.28106264 -18784.82511711
entropy T*S EENTRO = 0.05127183
eigenvalues EBANDS = -2143.98367665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43539827 eV
energy without entropy = -383.48667010 energy(sigma->0) = -383.45248888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8547056E-02 (-0.6926119E-03)
number of electron 184.0000083 magnetization
augmentation part 6.1481620 magnetization
Broyden mixing:
rms(total) = 0.24349E-01 rms(broyden)= 0.24295E-01
rms(prec ) = 0.26250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2566
4.3614 2.6431 2.2051 1.2724 0.9825 0.9825 1.0339 1.0339 0.7201 0.7201
0.4555 0.4555 0.4264 0.2999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20756.25720418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26681074
PAW double counting = 18923.00679235 -18778.54817563
entropy T*S EENTRO = 0.04943725
eigenvalues EBANDS = -2139.38053440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44394532 eV
energy without entropy = -383.49338257 energy(sigma->0) = -383.46042441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1250853E-02 (-0.1354254E-03)
number of electron 184.0000083 magnetization
augmentation part 6.1487417 magnetization
Broyden mixing:
rms(total) = 0.16928E-01 rms(broyden)= 0.16923E-01
rms(prec ) = 0.18277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
4.9327 2.6843 2.3676 1.2656 1.0660 1.0660 0.9433 0.9433 0.7914 0.7914
0.4186 0.4612 0.4612 0.4746 0.4746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20757.66164431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27301514
PAW double counting = 18921.01298264 -18776.55309543
entropy T*S EENTRO = 0.04976178
eigenvalues EBANDS = -2137.98514456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44519618 eV
energy without entropy = -383.49495796 energy(sigma->0) = -383.46178344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3533214E-02 (-0.4870219E-04)
number of electron 184.0000083 magnetization
augmentation part 6.1486271 magnetization
Broyden mixing:
rms(total) = 0.14327E-01 rms(broyden)= 0.14323E-01
rms(prec ) = 0.15652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3280
5.5622 2.7401 2.4260 1.0420 1.0420 1.2449 1.1677 1.1677 0.7782 0.7782
0.7765 0.5956 0.5956 0.4568 0.4568 0.4176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20759.23349720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28053938
PAW double counting = 18924.22352506 -18779.76335436
entropy T*S EENTRO = 0.05006299
eigenvalues EBANDS = -2136.42493383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44872939 eV
energy without entropy = -383.49879239 energy(sigma->0) = -383.46541706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.4956658E-02 (-0.1060450E-03)
number of electron 184.0000082 magnetization
augmentation part 6.1483084 magnetization
Broyden mixing:
rms(total) = 0.47231E-02 rms(broyden)= 0.46551E-02
rms(prec ) = 0.55753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3646
6.0768 2.9003 2.3679 1.3825 1.2386 1.2386 1.0484 1.0484 0.9855 0.9855
0.7554 0.7554 0.4571 0.4571 0.5410 0.5410 0.4188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20760.57769299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28088747
PAW double counting = 18928.55050869 -18784.08920311
entropy T*S EENTRO = 0.05015750
eigenvalues EBANDS = -2135.08727217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45368605 eV
energy without entropy = -383.50384355 energy(sigma->0) = -383.47040522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4661536E-02 (-0.4821265E-04)
number of electron 184.0000083 magnetization
augmentation part 6.1484358 magnetization
Broyden mixing:
rms(total) = 0.57373E-02 rms(broyden)= 0.57278E-02
rms(prec ) = 0.64197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4020
6.6556 3.1487 2.3715 1.7433 1.0690 1.0690 1.2500 1.2500 1.0452 1.0452
0.7411 0.7411 0.4572 0.4572 0.5629 0.5629 0.6466 0.4191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20761.31008533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27378161
PAW double counting = 18929.87730946 -18785.41496401
entropy T*S EENTRO = 0.05026555
eigenvalues EBANDS = -2134.35358344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45834759 eV
energy without entropy = -383.50861314 energy(sigma->0) = -383.47510277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3352490E-02 (-0.2119250E-04)
number of electron 184.0000082 magnetization
augmentation part 6.1483623 magnetization
Broyden mixing:
rms(total) = 0.29023E-02 rms(broyden)= 0.28987E-02
rms(prec ) = 0.32530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4419
7.0367 3.4375 2.3411 2.3411 1.1203 1.1203 1.0316 1.0316 1.0679 1.0679
1.0081 1.0081 0.6614 0.6614 0.4572 0.4572 0.5634 0.5634 0.4189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20761.89677358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27012619
PAW double counting = 18932.27795240 -18787.81509746
entropy T*S EENTRO = 0.05024653
eigenvalues EBANDS = -2133.76708272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46170008 eV
energy without entropy = -383.51194660 energy(sigma->0) = -383.47844892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1912802E-02 (-0.1359210E-04)
number of electron 184.0000082 magnetization
augmentation part 6.1483418 magnetization
Broyden mixing:
rms(total) = 0.28713E-02 rms(broyden)= 0.28651E-02
rms(prec ) = 0.31723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4459
7.2063 3.5244 2.3492 2.3492 1.3413 1.3413 1.0379 1.0379 1.1287 1.1287
0.9728 0.9728 0.4572 0.4572 0.7243 0.6649 0.6649 0.5696 0.5696 0.4190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20762.13153555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26712891
PAW double counting = 18932.69235070 -18788.22921598
entropy T*S EENTRO = 0.05040840
eigenvalues EBANDS = -2133.53167793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46361288 eV
energy without entropy = -383.51402128 energy(sigma->0) = -383.48041568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1053142E-02 (-0.8075744E-05)
number of electron 184.0000082 magnetization
augmentation part 6.1481924 magnetization
Broyden mixing:
rms(total) = 0.29328E-02 rms(broyden)= 0.29226E-02
rms(prec ) = 0.31899E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4618
7.4786 3.4784 2.2954 2.2954 2.2651 0.9922 0.9922 0.9712 0.9712 1.0927
1.0270 1.0270 0.9967 0.9967 0.6741 0.6741 0.4572 0.4572 0.5682 0.5682
0.4190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20762.26314787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26636657
PAW double counting = 18932.22797950 -18787.76507782
entropy T*S EENTRO = 0.05037444
eigenvalues EBANDS = -2133.40008940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46466602 eV
energy without entropy = -383.51504046 energy(sigma->0) = -383.48145750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5392640E-03 (-0.1978318E-05)
number of electron 184.0000082 magnetization
augmentation part 6.1481835 magnetization
Broyden mixing:
rms(total) = 0.18787E-02 rms(broyden)= 0.18783E-02
rms(prec ) = 0.20429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5260
7.8760 4.4346 2.5341 2.5341 1.9201 1.0966 1.0966 1.2332 1.0463 1.0463
1.1359 1.1359 0.9773 0.9773 0.4572 0.4572 0.7161 0.6709 0.6709 0.5681
0.5681 0.4190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20762.35773644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26639603
PAW double counting = 18932.06496302 -18787.60218060
entropy T*S EENTRO = 0.05038540
eigenvalues EBANDS = -2133.30596126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46520528 eV
energy without entropy = -383.51559069 energy(sigma->0) = -383.48200042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6060987E-03 (-0.4742183E-05)
number of electron 184.0000082 magnetization
augmentation part 6.1482596 magnetization
Broyden mixing:
rms(total) = 0.14758E-02 rms(broyden)= 0.14715E-02
rms(prec ) = 0.16496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5249
8.0031 4.6413 2.5807 2.5807 1.7515 1.7515 1.0290 1.0290 1.0173 1.0173
1.1753 1.0884 1.0884 0.8598 0.8598 0.7975 0.4572 0.4572 0.6646 0.6646
0.5694 0.5694 0.4190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20762.41309979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26447581
PAW double counting = 18932.10064330 -18787.63790596
entropy T*S EENTRO = 0.05042664
eigenvalues EBANDS = -2133.24927996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46581138 eV
energy without entropy = -383.51623803 energy(sigma->0) = -383.48262026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1569999E-03 (-0.6683051E-06)
number of electron 184.0000082 magnetization
augmentation part 6.1482252 magnetization
Broyden mixing:
rms(total) = 0.71338E-03 rms(broyden)= 0.71177E-03
rms(prec ) = 0.78930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5557
8.2291 4.9618 2.6300 2.6300 1.9870 1.9870 0.9929 0.9929 1.0318 1.0318
1.1741 1.1741 0.9984 0.9984 0.9442 0.9442 0.8261 0.4572 0.4572 0.6666
0.6666 0.5688 0.5688 0.4190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20762.44604918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26443593
PAW double counting = 18932.10308734 -18787.64039730
entropy T*S EENTRO = 0.05036924
eigenvalues EBANDS = -2133.21634299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46596838 eV
energy without entropy = -383.51633762 energy(sigma->0) = -383.48275813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1608692E-03 (-0.1228094E-05)
number of electron 184.0000082 magnetization
augmentation part 6.1482005 magnetization
Broyden mixing:
rms(total) = 0.48376E-03 rms(broyden)= 0.48045E-03
rms(prec ) = 0.51482E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5399
8.1898 5.0677 2.5866 2.5866 2.0668 2.0668 1.2002 1.2002 1.0155 1.0155
1.1067 1.1067 1.0507 1.0507 1.0324 0.8399 0.8399 0.4572 0.4572 0.6682
0.6682 0.5687 0.5687 0.4190 0.6686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20762.47762773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26441490
PAW double counting = 18931.93005052 -18787.46739624
entropy T*S EENTRO = 0.05031473
eigenvalues EBANDS = -2133.18481400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46612925 eV
energy without entropy = -383.51644398 energy(sigma->0) = -383.48290083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4194244E-04 (-0.1714332E-06)
number of electron 184.0000082 magnetization
augmentation part 6.1481981 magnetization
Broyden mixing:
rms(total) = 0.44035E-03 rms(broyden)= 0.44011E-03
rms(prec ) = 0.47180E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5801
8.3399 5.2428 2.6916 2.6916 2.3387 2.3387 1.3357 1.2349 1.2349 1.1516
1.1516 0.9714 0.9714 1.0372 1.0372 0.9012 0.9012 0.8534 0.8534 0.4572
0.4572 0.6671 0.6671 0.5687 0.5687 0.4190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20762.48426940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26444988
PAW double counting = 18932.03390337 -18787.57125743
entropy T*S EENTRO = 0.05030807
eigenvalues EBANDS = -2133.17823425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46617119 eV
energy without entropy = -383.51647926 energy(sigma->0) = -383.48294055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7700280E-04 (-0.2669083E-06)
number of electron 184.0000082 magnetization
augmentation part 6.1481823 magnetization
Broyden mixing:
rms(total) = 0.46897E-03 rms(broyden)= 0.46816E-03
rms(prec ) = 0.52622E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5969
8.5334 5.7228 3.0291 2.4934 2.3766 2.3766 1.3045 1.3045 1.3025 0.9935
0.9935 1.0366 1.0366 1.1277 1.1277 1.1226 0.9286 0.8730 0.8730 0.4572
0.4572 0.7575 0.6663 0.6663 0.5687 0.5687 0.4190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20762.50341094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26466277
PAW double counting = 18932.01842300 -18787.55578924
entropy T*S EENTRO = 0.05029568
eigenvalues EBANDS = -2133.15935803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46624820 eV
energy without entropy = -383.51654388 energy(sigma->0) = -383.48301342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3211760E-04 (-0.1289304E-06)
number of electron 184.0000082 magnetization
augmentation part 6.1481822 magnetization
Broyden mixing:
rms(total) = 0.28349E-03 rms(broyden)= 0.28338E-03
rms(prec ) = 0.31828E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6051
8.5758 5.8780 3.1112 2.4364 2.4364 2.1959 1.6880 1.6880 1.2493 1.2493
0.9937 0.9937 1.0380 1.0380 1.0786 1.0786 0.9331 0.9331 0.9716 0.7862
0.7862 0.4572 0.4572 0.6669 0.6669 0.5687 0.5687 0.4190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20762.50820543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26464953
PAW double counting = 18932.03387189 -18787.57125790
entropy T*S EENTRO = 0.05030704
eigenvalues EBANDS = -2133.15457402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46628031 eV
energy without entropy = -383.51658736 energy(sigma->0) = -383.48304933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1659571E-04 (-0.6367847E-07)
number of electron 184.0000082 magnetization
augmentation part 6.1481884 magnetization
Broyden mixing:
rms(total) = 0.11159E-03 rms(broyden)= 0.11081E-03
rms(prec ) = 0.12475E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6627
8.7408 6.3328 3.6797 2.5519 2.5519 2.6345 2.2235 1.3088 1.3088 0.9809
0.9809 1.0400 1.0400 1.1822 1.1822 1.1435 1.0199 1.0199 0.9317 0.8844
0.8844 0.7899 0.4572 0.4572 0.6668 0.6668 0.5687 0.5687 0.4190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20762.51014520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26461913
PAW double counting = 18932.04615457 -18787.58353073
entropy T*S EENTRO = 0.05031745
eigenvalues EBANDS = -2133.15264069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46629691 eV
energy without entropy = -383.51661436 energy(sigma->0) = -383.48306939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1758471E-04 (-0.9271427E-07)
number of electron 184.0000082 magnetization
augmentation part 6.1481967 magnetization
Broyden mixing:
rms(total) = 0.11431E-03 rms(broyden)= 0.11368E-03
rms(prec ) = 0.12523E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6572
8.8567 6.5786 3.8916 2.4652 2.4652 2.5538 2.3394 1.4655 1.4655 0.9841
0.9841 1.0399 1.0399 1.1694 1.1694 1.0925 1.0925 0.4572 0.4572 0.4190
0.5687 0.5687 0.9168 0.9168 0.6668 0.6668 0.9373 0.8632 0.8632 0.7603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20762.51020968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26450488
PAW double counting = 18931.97223419 -18787.50958504
entropy T*S EENTRO = 0.05032791
eigenvalues EBANDS = -2133.15251533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46631449 eV
energy without entropy = -383.51664241 energy(sigma->0) = -383.48309047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2813640E-05 (-0.2819709E-07)
number of electron 184.0000082 magnetization
augmentation part 6.1481967 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14405.17722297
-Hartree energ DENC = -20762.51196254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26452585
PAW double counting = 18931.99056016 -18787.52790920
entropy T*S EENTRO = 0.05032260
eigenvalues EBANDS = -2133.15078274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46631731 eV
energy without entropy = -383.51663991 energy(sigma->0) = -383.48309151
--------------------------------------------------------------------------------------------------------
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 -57.5847 2 -57.4235 3 -57.9656 4 -57.6537 5 -57.5622
6 -58.0262 7 -93.0677 8 -93.5221 9 -93.0500 10 -92.7747
11 -92.7667 12 -93.1818 13 -93.5813 14 -93.1343 15 -92.8176
16 -92.7819 17 -79.3683 18 -79.7099 19 -80.4326 20 -80.2479
21 -79.5131 22 -79.8141 23 -80.5029 24 -80.3104 25 -71.9709
26 -72.2124 27 -72.2480 28 -71.9313 29 -72.1451 30 -72.3213
31 -41.7027 32 -41.6076 33 -43.4137 34 -41.2194 35 -41.1735
36 -41.2825 37 -41.7610 38 -41.7982 39 -41.7293 40 -44.7596
41 -44.6960 42 -39.7537 43 -39.7392 44 -39.6882 45 -39.7622
46 -39.7167 47 -39.7946 48 -42.9103 49 -42.9307 50 -42.8929
51 -42.9622 52 -41.7704 53 -41.6888 54 -43.5334 55 -41.4218
56 -41.3572 57 -41.4749 58 -41.8257 59 -41.8477 60 -41.7953
61 -44.8222 62 -44.7529 63 -39.9105 64 -39.8436 65 -39.8428
66 -39.8201 67 -39.7297 68 -39.7849 69 -42.9071 70 -42.9077
71 -43.0258 72 -43.0492
E-fermi : -5.1749 XC(G=0): -1.0303 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0692 2.00000
2 -25.0110 2.00000
3 -24.5265 2.00000
4 -24.4550 2.00000
5 -24.1584 2.00000
6 -24.0610 2.00000
7 -23.6481 2.00000
8 -23.5291 2.00000
9 -20.5160 2.00000
10 -20.5089 2.00000
11 -20.3246 2.00000
12 -20.3208 2.00000
13 -19.5439 2.00000
14 -19.5339 2.00000
15 -17.3020 2.00000
16 -17.2268 2.00000
17 -16.8197 2.00000
18 -16.6995 2.00000
19 -16.4189 2.00000
20 -16.2760 2.00000
21 -13.7192 2.00000
22 -13.5959 2.00000
23 -13.3759 2.00000
24 -13.2297 2.00000
25 -12.8079 2.00000
26 -12.7543 2.00000
27 -12.5723 2.00000
28 -12.5161 2.00000
29 -12.2619 2.00000
30 -12.1362 2.00000
31 -11.7001 2.00000
32 -11.6248 2.00000
33 -11.4370 2.00000
34 -11.3446 2.00000
35 -11.3058 2.00000
36 -11.2950 2.00000
37 -10.5622 2.00000
38 -10.5161 2.00000
39 -10.2501 2.00000
40 -10.1745 2.00000
41 -10.0185 2.00000
42 -9.9216 2.00000
43 -9.8577 2.00000
44 -9.7828 2.00000
45 -9.6578 2.00000
46 -9.6372 2.00000
47 -9.5521 2.00000
48 -9.5238 2.00000
49 -9.4481 2.00000
50 -9.3923 2.00000
51 -9.2889 2.00000
52 -9.1905 2.00000
53 -9.1625 2.00000
54 -9.1018 2.00000
55 -9.0790 2.00000
56 -8.9404 2.00000
57 -8.8119 2.00000
58 -8.7150 2.00000
59 -8.6409 2.00000
60 -8.6322 2.00000
61 -8.4741 2.00000
62 -8.4416 2.00000
63 -8.2225 2.00000
64 -8.1780 2.00000
65 -8.1095 2.00000
66 -8.0712 2.00000
67 -7.9255 2.00000
68 -7.9224 2.00000
69 -7.8623 2.00000
70 -7.7907 2.00000
71 -7.5295 2.00000
72 -7.4614 2.00000
73 -7.4350 2.00000
74 -7.3503 2.00000
75 -7.1935 2.00000
76 -7.1088 2.00000
77 -7.0603 2.00000
78 -7.0388 2.00000
79 -6.8785 2.00000
80 -6.8521 2.00000
81 -6.7723 2.00000
82 -6.7304 2.00000
83 -6.7101 2.00000
84 -6.5642 2.00000
85 -6.0976 2.00000
86 -6.0494 2.00000
87 -5.9511 2.00000
88 -5.8915 2.00000
89 -5.3850 2.05919
90 -5.3849 2.05914
91 -5.3352 1.98086
92 -5.3097 1.90081
93 -0.8339 -0.00000
94 -0.7634 -0.00000
95 -0.3708 -0.00000
96 -0.3105 -0.00000
97 -0.1953 -0.00000
98 -0.1073 -0.00000
99 -0.0473 -0.00000
100 -0.0146 -0.00000
101 0.1496 0.00000
102 0.2534 0.00000
103 0.2882 0.00000
104 0.3437 0.00000
105 0.3863 0.00000
106 0.4097 0.00000
107 0.5258 0.00000
108 0.5371 0.00000
109 0.5620 0.00000
110 0.6135 0.00000
111 0.6550 0.00000
112 0.6699 0.00000
113 0.6791 0.00000
114 0.7050 0.00000
115 0.7525 0.00000
116 0.7811 0.00000
117 0.8079 0.00000
118 0.8218 0.00000
119 0.8416 0.00000
120 0.8571 0.00000
121 0.9130 0.00000
122 0.9237 0.00000
123 0.9365 0.00000
124 1.0521 0.00000
125 1.0650 0.00000
126 1.0842 0.00000
127 1.0984 0.00000
128 1.1185 0.00000
129 1.1629 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 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 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 0.204 -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 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.204 -0.160 -0.000 1.587 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 5000.82857 3983.36274 5420.97313 646.53869 -455.53388 1353.07070
Hartree 6976.55240 6117.71853 7668.24174 545.97081 -383.74140 1302.12571
E(xc) -723.85885 -724.15905 -723.94811 0.27375 -0.30072 -0.05563
Local -13968.80468-12090.13944-15056.70021 -1184.56606 817.61208 -2656.88895
n-local -65.22739 -62.93621 -64.77642 0.02926 -0.19937 -1.32182
augment 10.94328 10.20003 10.08176 -0.36450 1.45910 -0.05679
Kinetic 2746.24627 2742.23185 2722.33496 -7.50126 20.77694 3.50710
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5576528 -10.9588029 -11.0304116 0.3806899 0.0727558 0.3803298
in kB -1.8794702 -1.9508828 -1.9636306 0.0677703 0.0129520 0.0677062
external PRESSURE = -1.9313279 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 -.309E+02 -.107E+03 -.967E+02 0.296E+02 0.103E+03 -.115E+01 0.137E+01 0.328E+01 0.267E-04 -.108E-04 0.819E-04
0.566E+02 0.183E+03 0.278E+02 -.563E+02 -.180E+03 -.275E+02 -.304E+00 -.303E+01 -.261E+00 0.625E-04 -.394E-04 0.878E-05
0.153E+03 0.112E+03 0.248E+02 -.152E+03 -.109E+03 -.245E+02 -.165E+01 -.260E+01 -.253E+00 0.216E-05 0.530E-05 0.787E-06
-.129E+03 -.302E+02 -.105E+03 0.127E+03 0.303E+02 0.102E+03 0.268E+01 -.161E+00 0.259E+01 -.244E-04 -.285E-04 0.234E-04
0.712E+02 -.607E+02 -.944E+02 -.684E+02 0.601E+02 0.930E+02 -.279E+01 0.759E+00 0.126E+01 -.164E-03 0.162E-04 -.310E-04
0.530E+02 -.150E+03 -.633E+02 -.508E+02 0.149E+03 0.620E+02 -.221E+01 0.165E+01 0.126E+01 -.627E-04 -.617E-04 0.722E-04
0.833E+02 0.548E+02 -.123E+01 -.854E+02 -.566E+02 -.359E+00 0.219E+01 0.183E+01 0.159E+01 0.213E-04 -.294E-04 0.136E-04
0.116E+03 0.230E+02 -.218E+02 -.116E+03 -.259E+02 0.234E+02 0.166E+00 0.286E+01 -.163E+01 0.136E-04 -.734E-05 0.161E-04
-.237E+02 -.159E+03 0.265E+02 0.254E+02 0.162E+03 -.277E+02 -.163E+01 -.249E+01 0.120E+01 0.198E-03 0.462E-05 0.649E-04
-.466E+02 0.964E+02 0.766E+02 0.482E+02 -.973E+02 -.775E+02 -.155E+01 0.790E+00 0.938E+00 0.732E-04 0.250E-03 0.367E-04
0.168E+02 0.163E+03 -.760E+02 -.170E+02 -.165E+03 0.774E+02 0.208E+00 0.218E+01 -.143E+01 -.675E-04 0.167E-03 0.128E-03
-.351E+02 -.510E+02 -.466E+02 0.334E+02 0.537E+02 0.471E+02 0.169E+01 -.268E+01 -.559E+00 -.642E-04 0.284E-04 -.460E-04
-.416E+02 -.889E+02 -.563E+02 0.395E+02 0.885E+02 0.589E+02 0.201E+01 0.354E+00 -.264E+01 -.218E-04 -.469E-04 -.305E-04
-.209E+03 0.102E+03 0.502E+02 0.211E+03 -.104E+03 -.517E+02 -.194E+01 0.232E+01 0.149E+01 0.974E-04 0.104E-03 -.263E-04
0.532E+02 0.101E+03 0.885E+02 -.550E+02 -.102E+03 -.901E+02 0.184E+01 0.378E+00 0.157E+01 -.231E-03 0.201E-03 0.494E-04
0.746E+02 0.111E+03 -.101E+03 -.760E+02 -.112E+03 0.103E+03 0.141E+01 0.168E+00 -.196E+01 -.261E-03 -.190E-04 -.226E-03
-.867E+02 -.652E+02 0.261E+03 0.123E+03 0.626E+02 -.271E+03 -.360E+02 0.263E+01 0.104E+02 0.488E-04 -.443E-04 0.261E-05
0.750E+02 -.557E+02 -.103E+03 -.819E+02 0.528E+02 0.121E+03 0.692E+01 0.290E+01 -.177E+02 0.191E-03 -.282E-04 0.602E-04
0.638E+02 -.111E+03 0.243E+03 -.300E+02 0.102E+03 -.241E+03 -.338E+02 0.876E+01 -.168E+01 0.612E-04 -.508E-04 -.611E-04
0.233E+03 -.228E+03 -.517E+02 -.217E+03 0.261E+03 0.431E+02 -.158E+02 -.332E+02 0.859E+01 -.104E-04 -.254E-04 0.119E-03
-.344E+02 0.215E+02 0.293E+03 0.192E+02 -.502E+02 -.312E+03 0.151E+02 0.288E+02 0.186E+02 -.871E-04 -.139E-04 -.470E-04
-.207E+03 0.462E+02 -.839E+02 0.212E+03 -.446E+02 0.986E+02 -.533E+01 -.165E+01 -.147E+02 0.714E-05 0.886E-04 -.623E-04
-.854E+02 -.119E+03 0.250E+03 0.747E+02 0.866E+02 -.256E+03 0.107E+02 0.327E+02 0.557E+01 -.301E-04 -.135E-03 -.123E-03
-.309E+03 -.172E+03 -.280E+02 0.335E+03 0.158E+03 0.465E+01 -.264E+02 0.139E+02 0.234E+02 -.290E-04 -.114E-03 0.373E-04
-.531E+01 0.498E+02 -.624E+01 0.512E+01 -.514E+02 0.667E+01 0.124E+00 0.163E+01 -.410E+00 0.471E-04 0.825E-04 0.113E-03
0.971E+02 0.412E+02 -.203E+03 -.960E+02 -.564E+02 0.206E+03 -.114E+01 0.152E+02 -.310E+01 0.495E-04 -.743E-04 -.308E-04
0.141E+02 -.120E+03 0.699E+02 -.277E+02 0.121E+03 -.746E+02 0.137E+02 -.143E+00 0.463E+01 -.113E-03 0.105E-03 -.142E-04
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0.438E+02 0.278E+02 -.719E+02 -.455E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.422E+01 0.939E-06 0.916E-06 0.284E-04
0.901E+01 -.737E+02 -.428E+02 -.788E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.465E-05 0.117E-05 0.231E-04
0.453E+02 -.463E+02 0.774E+02 -.515E+02 0.496E+02 -.814E+02 0.615E+01 -.335E+01 0.395E+01 -.681E-05 0.289E-05 -.186E-04
0.264E+02 0.632E+02 -.495E+02 -.271E+02 -.655E+02 0.543E+02 0.714E+00 0.229E+01 -.482E+01 0.147E-04 -.106E-04 0.123E-04
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0.492E+02 0.583E+02 0.412E+02 -.531E+02 -.600E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.115E-04 -.142E-04 -.830E-05
0.716E+02 0.144E+02 0.469E+02 -.755E+02 -.138E+02 -.505E+02 0.388E+01 -.548E+00 0.367E+01 0.462E-05 0.193E-05 -.317E-05
0.564E+02 0.406E+02 -.475E+02 -.587E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.110E-05 0.662E-05 0.123E-04
0.281E+01 0.677E+02 0.277E+02 0.430E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.399E-05 0.411E-05 -.393E-05
0.641E+02 -.602E+02 0.933E+02 -.687E+02 0.642E+02 -.990E+02 0.458E+01 -.402E+01 0.566E+01 0.121E-04 -.104E-04 -.105E-04
0.113E+03 0.259E+00 -.450E+02 -.120E+03 -.213E+01 0.484E+02 0.737E+01 0.187E+01 -.337E+01 -.862E-05 -.450E-05 0.263E-04
-.122E+02 -.344E+02 0.487E+02 0.132E+02 0.352E+02 -.516E+02 -.102E+01 -.862E+00 0.286E+01 0.379E-04 -.383E-05 0.259E-04
0.827E+01 -.627E+02 -.271E+02 -.833E+01 0.652E+02 0.290E+02 0.603E-01 -.245E+01 -.190E+01 0.318E-04 -.202E-04 0.696E-05
-.123E+02 0.413E+02 -.856E+01 0.137E+02 -.434E+02 0.101E+02 -.148E+01 0.212E+01 -.159E+01 -.266E-04 0.325E-04 -.128E-04
-.632E+01 0.228E+02 0.569E+02 0.644E+01 -.236E+02 -.599E+02 -.130E+00 0.730E+00 0.300E+01 -.156E-05 0.299E-04 0.297E-04
0.262E+02 0.599E+02 -.163E+01 -.281E+02 -.620E+02 0.386E+00 0.194E+01 0.205E+01 0.125E+01 0.137E-04 0.253E-04 0.152E-04
-.164E+02 0.440E+02 -.318E+02 0.189E+02 -.455E+02 0.330E+02 -.247E+01 0.146E+01 -.124E+01 -.212E-04 0.383E-04 -.175E-04
0.862E+02 -.192E+02 -.263E+02 -.929E+02 0.214E+02 0.251E+02 0.674E+01 -.224E+01 0.112E+01 0.137E-03 -.422E-04 0.271E-04
-.184E+02 -.432E+02 -.788E+02 0.218E+02 0.474E+02 0.835E+02 -.338E+01 -.421E+01 -.474E+01 -.604E-04 -.737E-04 -.983E-04
-.401E+02 -.386E+02 0.697E+02 0.449E+02 0.408E+02 -.745E+02 -.481E+01 -.216E+01 0.485E+01 -.125E-03 -.409E-04 0.106E-03
0.187E+01 -.544E+02 -.590E+02 -.780E+00 0.576E+02 0.652E+02 -.118E+01 -.321E+01 -.631E+01 -.424E-04 -.698E-04 -.141E-03
-.208E+02 -.105E+02 -.859E+02 0.202E+02 0.106E+02 0.911E+02 0.551E+00 -.104E+00 -.523E+01 -.130E-04 -.952E-07 0.173E-04
-.940E+02 0.160E+02 -.783E+01 0.990E+02 -.178E+02 0.698E+01 -.490E+01 0.182E+01 0.845E+00 -.301E-05 -.763E-05 -.314E-05
-.367E+02 -.628E+02 0.746E+02 0.397E+02 0.696E+02 -.775E+02 -.298E+01 -.685E+01 0.287E+01 -.119E-04 -.962E-05 -.641E-05
0.136E+02 -.451E+01 -.822E+02 -.136E+02 0.350E+01 0.877E+02 0.434E-01 0.101E+01 -.534E+01 -.299E-04 0.141E-04 0.562E-05
0.386E+02 0.246E+02 0.376E+01 -.418E+02 -.283E+02 -.612E+01 0.326E+01 0.369E+01 0.238E+01 -.597E-04 0.124E-04 -.276E-04
0.392E+02 -.664E+02 -.108E+02 -.412E+02 0.712E+02 0.100E+02 0.211E+01 -.477E+01 0.786E+00 -.359E-04 -.141E-04 -.291E-05
0.109E+02 -.821E+02 0.140E+02 -.111E+02 0.871E+02 -.161E+02 0.169E+00 -.494E+01 0.214E+01 -.108E-04 -.412E-04 0.211E-04
0.399E+01 -.356E+02 -.735E+02 -.376E+01 0.361E+02 0.789E+02 -.229E+00 -.554E+00 -.532E+01 -.132E-04 -.166E-04 0.158E-04
0.617E+02 -.152E+02 -.442E+00 -.665E+02 0.129E+02 -.658E+00 0.473E+01 0.232E+01 0.110E+01 -.752E-06 -.130E-04 0.158E-04
-.358E+02 -.890E+02 0.868E+02 0.378E+02 0.953E+02 -.918E+02 -.205E+01 -.627E+01 0.504E+01 -.146E-04 -.528E-04 -.290E-06
-.375E+02 -.904E+02 -.711E+02 0.379E+02 0.964E+02 0.768E+02 -.345E+00 -.605E+01 -.568E+01 -.705E-05 -.316E-04 0.685E-05
-.470E+02 0.151E+02 0.513E+02 0.477E+02 -.153E+02 -.543E+02 -.724E+00 0.156E+00 0.298E+01 0.252E-04 0.364E-04 -.150E-05
-.716E+02 0.256E+02 -.192E+02 0.741E+02 -.265E+02 0.209E+02 -.244E+01 0.842E+00 -.171E+01 0.250E-04 0.112E-04 -.783E-05
0.370E+02 0.444E+02 0.185E-02 -.396E+02 -.458E+02 0.987E+00 0.263E+01 0.134E+01 -.985E+00 -.620E-04 0.231E-04 0.132E-04
0.648E+01 0.178E+01 0.527E+02 -.702E+01 0.379E-02 -.552E+02 0.537E+00 -.179E+01 0.249E+01 -.422E-04 0.505E-04 0.379E-05
0.363E+02 -.227E+01 -.284E+02 -.386E+02 0.429E+01 0.286E+02 0.232E+01 -.201E+01 -.192E+00 -.421E-04 0.234E-04 -.168E-04
0.181E+02 0.575E+02 -.252E+02 -.192E+02 -.603E+02 0.256E+02 0.110E+01 0.286E+01 -.390E+00 -.261E-04 0.679E-05 -.166E-04
-.288E+02 -.579E+02 -.553E+02 0.301E+02 0.648E+02 0.570E+02 -.133E+01 -.687E+01 -.167E+01 0.565E-04 0.268E-03 0.389E-04
-.761E+02 0.574E+02 -.449E+02 0.817E+02 -.615E+02 0.464E+02 -.567E+01 0.414E+01 -.147E+01 0.220E-03 -.126E-03 0.239E-04
-.705E+02 0.118E+02 0.648E+02 0.756E+02 -.103E+02 -.696E+02 -.514E+01 -.153E+01 0.477E+01 0.604E-04 0.371E-04 -.340E-04
-.353E+02 0.834E+02 -.330E+02 0.372E+02 -.888E+02 0.373E+02 -.195E+01 0.539E+01 -.432E+01 0.170E-04 -.377E-04 0.563E-04
-----------------------------------------------------------------------------------------------
0.393E+02 -.589E+02 -.314E+02 0.441E-12 -.142E-13 -.718E-12 -.393E+02 0.589E+02 0.314E+02 -.200E-03 0.720E-03 0.271E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.30777 10.55519 4.77340 0.002891 0.002964 -0.014037
7.86670 7.95223 4.04043 0.013913 -0.011069 0.008244
3.96086 9.13106 3.29243 0.004857 -0.006307 -0.005348
19.49818 12.76072 7.41664 0.012196 0.032881 0.015507
16.60490 11.60674 7.43977 0.034705 0.122769 -0.051003
17.99983 15.50375 7.41464 -0.004723 -0.021613 0.009600
7.92542 9.81545 4.14607 0.010509 0.007231 -0.000385
4.90702 10.72558 3.55825 0.003423 -0.013673 0.005203
10.66944 10.80048 5.28712 0.001497 -0.029863 -0.003230
13.34110 9.50977 5.29613 0.013651 -0.079722 0.007235
11.10029 8.45722 7.15375 0.011428 0.006493 -0.012073
18.31508 11.48443 6.69993 0.001875 0.031057 -0.041860
19.42814 14.49449 6.74457 -0.048208 -0.026315 -0.022383
19.22239 8.43146 6.64452 0.011034 0.035825 -0.000801
17.27541 6.40374 5.58825 0.015954 0.016177 -0.015844
17.12246 7.32256 8.51342 0.003696 -0.011468 0.011990
8.30368 10.47804 2.67909 0.000328 -0.021445 0.000222
9.12516 10.22112 5.21046 -0.011735 0.000451 -0.009166
5.64202 11.24151 2.14401 0.008358 -0.003530 0.005701
3.84671 11.94747 3.96216 0.010246 0.006111 0.001677
18.24296 11.64981 5.05296 -0.005097 0.037278 0.033767
18.90437 9.99063 7.06251 0.034131 -0.063134 0.004781
19.29839 14.27884 5.08698 0.018259 0.007671 0.005689
20.85481 15.32125 6.97914 0.032909 0.021347 0.002781
11.71246 9.54148 5.91121 -0.067419 0.000912 0.023577
10.22688 9.21367 8.43420 -0.015241 -0.007129 -0.005786
13.99589 11.10232 5.38571 0.031606 0.130639 -0.036212
17.86253 7.38868 6.91587 -0.012011 -0.007739 -0.000171
18.17872 7.69738 9.81782 -0.002945 -0.013949 -0.004923
18.32710 5.14999 5.02882 -0.005694 0.017679 -0.015248
5.95972 9.98304 5.65034 -0.004519 -0.003742 0.004265
6.54297 11.57171 5.13597 0.004192 0.005469 -0.001941
7.53777 10.87970 2.21798 -0.008778 0.005372 -0.009926
7.71230 7.49249 5.02820 -0.003164 -0.003821 -0.001441
8.81857 7.57145 3.63903 -0.008952 0.000983 0.004855
7.06390 7.60981 3.37029 -0.009258 -0.000829 -0.005706
3.16540 9.25446 2.54136 0.000811 0.003029 0.001554
3.49483 8.77565 4.22502 -0.001740 0.003779 0.000580
4.63321 8.33474 2.93784 -0.007934 0.005201 0.003747
5.08749 11.70349 1.49607 -0.011867 0.009954 -0.011134
2.99538 11.70087 4.35314 -0.013716 -0.010261 0.008779
11.16127 11.19884 3.93893 0.001802 0.006511 -0.001586
10.63572 11.97608 6.20243 -0.000657 0.017934 0.014737
14.06591 8.46292 6.08745 -0.012837 0.023777 -0.020890
13.40849 9.16346 3.84711 -0.008345 -0.025373 -0.038662
10.15611 7.47415 6.54920 0.001087 0.001238 -0.002225
12.28462 7.77238 7.74256 0.001605 -0.001654 -0.002777
9.27830 9.54315 8.27034 -0.002944 -0.002120 -0.002780
10.70682 9.82107 9.09424 0.003473 0.009755 0.009035
14.69000 11.40342 4.70210 -0.050318 -0.042610 0.013440
14.17354 11.54824 6.28432 -0.094015 -0.027747 -0.079816
19.37403 12.79197 8.51316 0.004492 -0.002231 -0.010033
20.51973 12.38560 7.23023 0.022633 0.002474 -0.002774
18.61428 12.49768 4.72601 -0.019907 -0.038159 0.016188
16.60654 11.40905 8.51802 0.019430 -0.002652 0.133871
15.94814 10.86766 6.96131 0.053073 -0.055946 0.021289
16.16865 12.60700 7.27209 0.044198 -0.065570 0.027396
17.97713 16.51179 6.97403 -0.000301 0.016995 -0.006922
18.06144 15.61358 8.50906 -0.000695 0.004114 -0.006838
17.03749 15.01996 7.18691 0.011814 0.009180 0.002263
19.53900 15.02698 4.51759 -0.000868 -0.007673 0.002569
20.86619 16.02203 7.64826 0.001876 0.006366 0.003788
19.56895 8.33105 5.19276 -0.001379 0.003405 0.011041
20.39837 8.02450 7.46606 0.002380 0.002557 0.004748
16.02300 5.76397 6.08082 -0.008954 -0.002774 0.003219
17.03081 7.26128 4.39398 -0.000117 -0.005757 0.007283
16.00675 8.30987 8.60633 -0.005840 -0.000666 0.005684
16.60638 5.93340 8.68864 0.006401 0.002615 -0.002017
18.37617 8.66911 10.04151 0.003106 0.010106 0.000734
18.98944 7.11523 10.01410 -0.001677 0.005752 0.002014
19.06560 5.37143 4.36475 -0.009093 -0.001718 0.002111
18.61323 4.39473 5.64729 0.001111 -0.015793 0.004772
-----------------------------------------------------------------------------------
total drift: -0.002668 -0.007988 0.008604
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4663173084 eV
energy without entropy= -383.5166399055 energy(sigma->0) = -383.48309151
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.192
4 0.672 1.493 0.013 2.178
5 0.673 1.508 0.017 2.198
6 0.671 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.318 1.948
9 0.677 0.961 0.266 1.904
10 0.679 0.986 0.240 1.905
11 0.679 0.981 0.235 1.895
12 0.666 0.961 0.336 1.962
13 0.672 0.959 0.318 1.950
14 0.673 0.965 0.274 1.913
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 2.954 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.947 0.010 4.201
22 1.234 2.978 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.194 0.006 3.174
26 0.964 2.235 0.014 3.212
27 0.965 2.235 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 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 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 0.165
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 0.165
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 729.913
User time (sec): 652.477
System time (sec): 77.435
Elapsed time (sec): 730.772
Maximum memory used (kb): 1303156.
Average memory used (kb): N/A
Minor page faults: 400551
Major page faults: 0
Voluntary context switches: 13127