iterations/neb0_image06_iter15_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:16:55
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.358 0.536 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.371 0.427 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.462 0.522 0.412- 39 1.10 38 1.10 37 1.10 8 1.86
4 0.583 0.347 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.520 0.388 0.463- 55 1.09 57 1.10 56 1.10 12 1.86
6 0.507 0.247 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.339 0.503 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.413 0.579 0.419- 20 1.66 19 1.68 1 1.86 3 1.86
9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.179 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.230 0.338 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.579 0.380 0.426- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.567 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.645 0.500 0.460- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.606 0.635 0.408- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.343 0.563 0.609- 33 0.98 7 1.65
18 0.287 0.481 0.526- 9 1.64 7 1.65
19 0.415 0.622 0.514- 40 0.97 8 1.68
20 0.414 0.629 0.331- 41 0.97 8 1.66
21 0.608 0.331 0.494- 54 0.98 12 1.65
22 0.601 0.456 0.431- 14 1.65 12 1.65
23 0.583 0.219 0.385- 61 0.97 13 1.68
24 0.597 0.221 0.211- 62 0.97 13 1.67
25 0.215 0.408 0.588- 9 1.75 10 1.75 11 1.76
26 0.231 0.350 0.411- 48 1.02 49 1.02 11 1.72
27 0.131 0.452 0.673- 50 1.02 51 1.02 10 1.73
28 0.629 0.581 0.487- 14 1.74 16 1.75 15 1.76
29 0.617 0.616 0.298- 70 1.01 69 1.02 16 1.73
30 0.689 0.629 0.633- 71 1.02 72 1.02 15 1.72
31 0.358 0.495 0.373- 1 1.10
32 0.334 0.573 0.401- 1 1.10
33 0.367 0.595 0.596- 17 0.98
34 0.368 0.386 0.521- 2 1.10
35 0.358 0.409 0.634- 2 1.10
36 0.407 0.438 0.578- 2 1.10
37 0.494 0.548 0.412- 3 1.10
38 0.461 0.490 0.352- 3 1.10
39 0.463 0.488 0.470- 3 1.10
40 0.441 0.652 0.524- 19 0.97
41 0.442 0.638 0.302- 20 0.97
42 0.228 0.532 0.635- 9 1.49
43 0.209 0.513 0.479- 9 1.49
44 0.166 0.332 0.688- 10 1.49
45 0.202 0.428 0.762- 10 1.49
46 0.276 0.316 0.549- 11 1.49
47 0.197 0.284 0.544- 11 1.49
48 0.258 0.374 0.383- 26 1.02
49 0.203 0.361 0.377- 26 1.02
50 0.131 0.499 0.697- 27 1.02
51 0.108 0.446 0.623- 27 1.02
52 0.564 0.379 0.263- 4 1.10
53 0.619 0.352 0.289- 4 1.10
54 0.606 0.284 0.476- 21 0.98
55 0.501 0.420 0.418- 5 1.09
56 0.518 0.410 0.530- 5 1.10
57 0.503 0.339 0.465- 5 1.10
58 0.497 0.194 0.263- 6 1.10
59 0.497 0.271 0.204- 6 1.10
60 0.486 0.270 0.320- 6 1.10
61 0.585 0.171 0.383- 23 0.97
62 0.584 0.217 0.152- 24 0.97
63 0.667 0.472 0.540- 14 1.49
64 0.677 0.500 0.383- 14 1.49
65 0.608 0.671 0.604- 15 1.49
66 0.620 0.556 0.659- 15 1.49
67 0.556 0.634 0.415- 16 1.50
68 0.623 0.704 0.426- 16 1.49
69 0.600 0.577 0.268- 29 1.02
70 0.648 0.619 0.274- 29 1.01
71 0.710 0.592 0.651- 30 1.02
72 0.706 0.668 0.606- 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)
0.358496040 0.535695520 0.423006370
0.371126600 0.426689090 0.569422310
0.462331830 0.521579860 0.412095790
0.583446970 0.347022090 0.308890110
0.520085380 0.387781710 0.463116710
0.506587950 0.247310760 0.267330980
0.339447040 0.502626380 0.534030990
0.413375070 0.578589020 0.418566940
0.234214520 0.486247150 0.556690600
0.178573390 0.403227160 0.680007050
0.230187780 0.337547100 0.524164310
0.578988800 0.380178560 0.426020700
0.567480970 0.257943800 0.290941150
0.644996060 0.500336970 0.459574030
0.636009200 0.609172930 0.596985700
0.605585070 0.635184020 0.407610160
0.342772910 0.562892900 0.609297320
0.286598190 0.480567930 0.526077530
0.415326630 0.622278320 0.514092580
0.413888200 0.629168070 0.330603370
0.607610380 0.331360480 0.494021320
0.601250260 0.455565440 0.430854650
0.582669110 0.219268440 0.385218720
0.597208450 0.221009370 0.211058590
0.214598740 0.407551300 0.588145070
0.231417250 0.349834830 0.410535330
0.131047660 0.451525890 0.672847600
0.629477970 0.581430840 0.486624100
0.616726610 0.615846320 0.297750660
0.688726820 0.628973550 0.633347850
0.358095230 0.495264170 0.372964430
0.333556690 0.572777370 0.400970400
0.366523530 0.595065870 0.596220100
0.367798470 0.385681220 0.520942520
0.358461090 0.408615030 0.633931900
0.406840330 0.437660820 0.577710160
0.494446190 0.548067090 0.411873210
0.460996010 0.490394040 0.351859620
0.462928050 0.487855180 0.469681150
0.440619910 0.651557540 0.524130920
0.442424620 0.637559330 0.302334410
0.228476080 0.531921020 0.634657530
0.208741880 0.512838820 0.478969130
0.165697270 0.331530190 0.688144430
0.201619630 0.427590400 0.761891680
0.276113070 0.315870750 0.549071190
0.197060230 0.284145770 0.544484160
0.257834030 0.373914690 0.382646660
0.202935020 0.360600420 0.376583830
0.130867540 0.499134200 0.696560940
0.108386570 0.445595510 0.623038910
0.564020850 0.378778200 0.262933420
0.618760600 0.352152080 0.289286140
0.605770820 0.284274700 0.476432870
0.501398900 0.420150920 0.417674680
0.518314070 0.410436550 0.529766190
0.502758860 0.339403480 0.465205260
0.497267570 0.194193160 0.262720870
0.497317350 0.271454700 0.203965710
0.486180520 0.270176120 0.320122940
0.585469220 0.170931640 0.382982720
0.583985600 0.216907340 0.152333920
0.667054290 0.471651040 0.540253820
0.676736100 0.500041170 0.382909940
0.608489950 0.671233890 0.603576630
0.619645950 0.556194960 0.658628890
0.555829410 0.634342760 0.415202190
0.622579220 0.704044640 0.425640520
0.600362130 0.577458900 0.267932080
0.648252690 0.619438380 0.273726300
0.710185200 0.591710950 0.651146330
0.705779400 0.668105450 0.606049040
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)
0.35849604 0.53569552 0.42300637
0.37112660 0.42668909 0.56942231
0.46233183 0.52157986 0.41209579
0.58344697 0.34702209 0.30889011
0.52008538 0.38778171 0.46311671
0.50658795 0.24731076 0.26733098
0.33944704 0.50262638 0.53403099
0.41337507 0.57858902 0.41856694
0.23421452 0.48624715 0.55669060
0.17857339 0.40322716 0.68000705
0.23018778 0.33754710 0.52416431
0.57898880 0.38017856 0.42602070
0.56748097 0.25794380 0.29094115
0.64499606 0.50033697 0.45957403
0.63600920 0.60917293 0.59698570
0.60558507 0.63518402 0.40761016
0.34277291 0.56289290 0.60929732
0.28659819 0.48056793 0.52607753
0.41532663 0.62227832 0.51409258
0.41388820 0.62916807 0.33060337
0.60761038 0.33136048 0.49402132
0.60125026 0.45556544 0.43085465
0.58266911 0.21926844 0.38521872
0.59720845 0.22100937 0.21105859
0.21459874 0.40755130 0.58814507
0.23141725 0.34983483 0.41053533
0.13104766 0.45152589 0.67284760
0.62947797 0.58143084 0.48662410
0.61672661 0.61584632 0.29775066
0.68872682 0.62897355 0.63334785
0.35809523 0.49526417 0.37296443
0.33355669 0.57277737 0.40097040
0.36652353 0.59506587 0.59622010
0.36779847 0.38568122 0.52094252
0.35846109 0.40861503 0.63393190
0.40684033 0.43766082 0.57771016
0.49444619 0.54806709 0.41187321
0.46099601 0.49039404 0.35185962
0.46292805 0.48785518 0.46968115
0.44061991 0.65155754 0.52413092
0.44242462 0.63755933 0.30233441
0.22847608 0.53192102 0.63465753
0.20874188 0.51283882 0.47896913
0.16569727 0.33153019 0.68814443
0.20161963 0.42759040 0.76189168
0.27611307 0.31587075 0.54907119
0.19706023 0.28414577 0.54448416
0.25783403 0.37391469 0.38264666
0.20293502 0.36060042 0.37658383
0.13086754 0.49913420 0.69656094
0.10838657 0.44559551 0.62303891
0.56402085 0.37877820 0.26293342
0.61876060 0.35215208 0.28928614
0.60577082 0.28427470 0.47643287
0.50139890 0.42015092 0.41767468
0.51831407 0.41043655 0.52976619
0.50275886 0.33940348 0.46520526
0.49726757 0.19419316 0.26272087
0.49731735 0.27145470 0.20396571
0.48618052 0.27017612 0.32012294
0.58546922 0.17093164 0.38298272
0.58398560 0.21690734 0.15233392
0.66705429 0.47165104 0.54025382
0.67673610 0.50004117 0.38290994
0.60848995 0.67123389 0.60357663
0.61964595 0.55619496 0.65862889
0.55582941 0.63434276 0.41520219
0.62257922 0.70404464 0.42564052
0.60036213 0.57745890 0.26793208
0.64825269 0.61943838 0.27372630
0.71018520 0.59171095 0.65114633
0.70577940 0.66810545 0.60604904
position of ions in cartesian coordinates (Angst):
10.75488120 10.71391040 6.34509555
11.13379800 8.53378180 8.54133465
13.86995490 10.43159720 6.18143685
17.50340910 6.94044180 4.63335165
15.60256140 7.75563420 6.94675065
15.19763850 4.94621520 4.00996470
10.18341120 10.05252760 8.01046485
12.40125210 11.57178040 6.27850410
7.02643560 9.72494300 8.35035900
5.35720170 8.06454320 10.20010575
6.90563340 6.75094200 7.86246465
17.36966400 7.60357120 6.39031050
17.02442910 5.15887600 4.36411725
19.34988180 10.00673940 6.89361045
19.08027600 12.18345860 8.95478550
18.16755210 12.70368040 6.11415240
10.28318730 11.25785800 9.13945980
8.59794570 9.61135860 7.89116295
12.45979890 12.44556640 7.71138870
12.41664600 12.58336140 4.95905055
18.22831140 6.62720960 7.41031980
18.03750780 9.11130880 6.46281975
17.48007330 4.38536880 5.77828080
17.91625350 4.42018740 3.16587885
6.43796220 8.15102600 8.82217605
6.94251750 6.99669660 6.15802995
3.93142980 9.03051780 10.09271400
18.88433910 11.62861680 7.29936150
18.50179830 12.31692640 4.46625990
20.66180460 12.57947100 9.50021775
10.74285690 9.90528340 5.59446645
10.00670070 11.45554740 6.01455600
10.99570590 11.90131740 8.94330150
11.03395410 7.71362440 7.81413780
10.75383270 8.17230060 9.50897850
12.20520990 8.75321640 8.66565240
14.83338570 10.96134180 6.17809815
13.82988030 9.80788080 5.27789430
13.88784150 9.75710360 7.04521725
13.21859730 13.03115080 7.86196380
13.27273860 12.75118660 4.53501615
6.85428240 10.63842040 9.51986295
6.26225640 10.25677640 7.18453695
4.97091810 6.63060380 10.32216645
6.04858890 8.55180800 11.42837520
8.28339210 6.31741500 8.23606785
5.91180690 5.68291540 8.16726240
7.73502090 7.47829380 5.73969990
6.08805060 7.21200840 5.64875745
3.92602620 9.98268400 10.44841410
3.25159710 8.91191020 9.34558365
16.92062550 7.57556400 3.94400130
18.56281800 7.04304160 4.33929210
18.17312460 5.68549400 7.14649305
15.04196700 8.40301840 6.26512020
15.54942210 8.20873100 7.94649285
15.08276580 6.78806960 6.97807890
14.91802710 3.88386320 3.94081305
14.91952050 5.42909400 3.05948565
14.58541560 5.40352240 4.80184410
17.56407660 3.41863280 5.74474080
17.51956800 4.33814680 2.28500880
20.01162870 9.43302080 8.10380730
20.30208300 10.00082340 5.74364910
18.25469850 13.42467780 9.05364945
18.58937850 11.12389920 9.87943335
16.67488230 12.68685520 6.22803285
18.67737660 14.08089280 6.38460780
18.01086390 11.54917800 4.01898120
19.44758070 12.38876760 4.10589450
21.30555600 11.83421900 9.76719495
21.17338200 13.36210900 9.09073560
--------------------------------------------------------------------------------------------------------
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 1508464. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2396
Maximum index for augmentation-charges 4248 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1621184E+04 (-0.4228542E+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 = 15286.88313284
-Hartree energ DENC = -20803.15603666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00817181
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02101562
eigenvalues EBANDS = -932.42256554
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1621.18367025 eV
energy without entropy = 1621.16265464 energy(sigma->0) = 1621.17666505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319749E+04 (-0.1241314E+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 = 15286.88313284
-Hartree energ DENC = -20803.15603666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00817181
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00433707
eigenvalues EBANDS = -2252.14664034
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.43424276 eV
energy without entropy = 301.43857984 energy(sigma->0) = 301.43568845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6593464E+03 (-0.6549036E+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 = 15286.88313284
-Hartree energ DENC = -20803.15603666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00817181
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01313544
eigenvalues EBANDS = -2911.51049863
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.91214302 eV
energy without entropy = -357.92527846 energy(sigma->0) = -357.91652150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7536276E+02 (-0.7508808E+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 = 15286.88313284
-Hartree energ DENC = -20803.15603666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00817181
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03037319
eigenvalues EBANDS = -2986.89049379
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.27490042 eV
energy without entropy = -433.30527362 energy(sigma->0) = -433.28502482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1691444E+01 (-0.1689021E+01)
number of electron 184.0000010 magnetization
augmentation part 8.2959327 magnetization
Broyden mixing:
rms(total) = 0.42703E+01 rms(broyden)= 0.42677E+01
rms(prec ) = 0.44304E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.88313284
-Hartree energ DENC = -20803.15603666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.00817181
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03057840
eigenvalues EBANDS = -2988.58214262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.96634404 eV
energy without entropy = -434.99692244 energy(sigma->0) = -434.97653684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4604821E+02 (-0.1506365E+02)
number of electron 184.0000007 magnetization
augmentation part 6.3974233 magnetization
Broyden mixing:
rms(total) = 0.20871E+01 rms(broyden)= 0.20863E+01
rms(prec ) = 0.21249E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
1.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.88313284
-Hartree energ DENC = -21229.84875379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.34672949
PAW double counting = 10137.17057062 -9991.69290532
entropy T*S EENTRO = 0.04326256
eigenvalues EBANDS = -2536.06187501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.91813301 eV
energy without entropy = -388.96139557 energy(sigma->0) = -388.93255386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3491630E+01 (-0.1262015E+01)
number of electron 184.0000007 magnetization
augmentation part 6.1037480 magnetization
Broyden mixing:
rms(total) = 0.10434E+01 rms(broyden)= 0.10432E+01
rms(prec ) = 0.10686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
1.2890 1.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.88313284
-Hartree energ DENC = -21369.87158693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.53965885
PAW double counting = 15058.66741427 -14913.90917692
entropy T*S EENTRO = 0.04504913
eigenvalues EBANDS = -2400.02270014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.42650330 eV
energy without entropy = -385.47155243 energy(sigma->0) = -385.44151967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1425159E+01 (-0.2720533E+00)
number of electron 184.0000008 magnetization
augmentation part 6.1999025 magnetization
Broyden mixing:
rms(total) = 0.43296E+00 rms(broyden)= 0.43287E+00
rms(prec ) = 0.45155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4619
2.2437 1.0710 1.0710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.88313284
-Hartree energ DENC = -21440.44515890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.51724268
PAW double counting = 17303.47624495 -17158.93253977
entropy T*S EENTRO = 0.02685217
eigenvalues EBANDS = -2331.76882413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.00134457 eV
energy without entropy = -384.02819674 energy(sigma->0) = -384.01029529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5467107E+00 (-0.9172038E-01)
number of electron 184.0000008 magnetization
augmentation part 6.1717291 magnetization
Broyden mixing:
rms(total) = 0.11447E+00 rms(broyden)= 0.11429E+00
rms(prec ) = 0.13430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3398
2.3023 1.1100 0.9735 0.9735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.88313284
-Hartree energ DENC = -21519.57809079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.60663559
PAW double counting = 18951.96239962 -18807.71612781
entropy T*S EENTRO = 0.02329088
eigenvalues EBANDS = -2255.87757979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45463387 eV
energy without entropy = -383.47792474 energy(sigma->0) = -383.46239749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6948344E-01 (-0.2466432E-01)
number of electron 184.0000009 magnetization
augmentation part 6.1610593 magnetization
Broyden mixing:
rms(total) = 0.87062E-01 rms(broyden)= 0.86837E-01
rms(prec ) = 0.10275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2438
2.2550 1.3453 1.0223 1.0223 0.5741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.88313284
-Hartree energ DENC = -21538.83133677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20527934
PAW double counting = 19064.15982393 -18919.88792643
entropy T*S EENTRO = 0.04161112
eigenvalues EBANDS = -2237.19744007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38515043 eV
energy without entropy = -383.42676155 energy(sigma->0) = -383.39902081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2520895E-01 (-0.4173622E-02)
number of electron 184.0000008 magnetization
augmentation part 6.1571582 magnetization
Broyden mixing:
rms(total) = 0.60168E-01 rms(broyden)= 0.60037E-01
rms(prec ) = 0.75761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2976
2.0226 2.0226 1.1556 1.1556 0.9310 0.4982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.88313284
-Hartree energ DENC = -21550.50901116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43216921
PAW double counting = 19053.08982524 -18908.77054928
entropy T*S EENTRO = 0.04158231
eigenvalues EBANDS = -2225.76879625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35994149 eV
energy without entropy = -383.40152380 energy(sigma->0) = -383.37380226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1558292E-01 (-0.1353231E-01)
number of electron 184.0000008 magnetization
augmentation part 6.1577371 magnetization
Broyden mixing:
rms(total) = 0.45743E-01 rms(broyden)= 0.45611E-01
rms(prec ) = 0.57345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
2.2380 2.2380 1.1931 1.1931 1.0484 0.7149 0.4224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.88313284
-Hartree energ DENC = -21569.29968047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77447129
PAW double counting = 19036.14835537 -18891.75846940
entropy T*S EENTRO = 0.03962217
eigenvalues EBANDS = -2207.37349597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34435856 eV
energy without entropy = -383.38398074 energy(sigma->0) = -383.35756595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.8203606E-02 (-0.1612714E-02)
number of electron 184.0000008 magnetization
augmentation part 6.1559926 magnetization
Broyden mixing:
rms(total) = 0.44324E-01 rms(broyden)= 0.44278E-01
rms(prec ) = 0.53706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3035
2.6172 2.6172 1.0804 1.0804 0.9276 0.9276 0.6663 0.5111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.88313284
-Hartree energ DENC = -21581.70837867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01135262
PAW double counting = 19038.30702012 -18893.89328482
entropy T*S EENTRO = 0.04260745
eigenvalues EBANDS = -2195.22031009
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33615496 eV
energy without entropy = -383.37876240 energy(sigma->0) = -383.35035744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.6186149E-04 (-0.6594298E-02)
number of electron 184.0000008 magnetization
augmentation part 6.1533643 magnetization
Broyden mixing:
rms(total) = 0.53088E-01 rms(broyden)= 0.52895E-01
rms(prec ) = 0.60319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
2.7494 2.7494 1.0643 1.0643 1.0871 1.0871 0.9164 0.4637 0.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.88313284
-Hartree energ DENC = -21592.85423609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17182138
PAW double counting = 19012.04726822 -18867.60836853
entropy T*S EENTRO = 0.04176873
eigenvalues EBANDS = -2184.25930897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33621682 eV
energy without entropy = -383.37798555 energy(sigma->0) = -383.35013973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.2359830E-02 (-0.3046792E-02)
number of electron 184.0000008 magnetization
augmentation part 6.1506853 magnetization
Broyden mixing:
rms(total) = 0.36758E-01 rms(broyden)= 0.36526E-01
rms(prec ) = 0.42465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2276
3.0942 2.5928 1.1045 1.1045 1.0533 1.0533 0.8458 0.5637 0.5637 0.2996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.88313284
-Hartree energ DENC = -21599.33471335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25081355
PAW double counting = 18999.56856579 -18855.12181034
entropy T*S EENTRO = 0.03921282
eigenvalues EBANDS = -2177.86548358
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33857665 eV
energy without entropy = -383.37778947 energy(sigma->0) = -383.35164759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4940286E-02 (-0.4803330E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1516775 magnetization
Broyden mixing:
rms(total) = 0.14314E-01 rms(broyden)= 0.14126E-01
rms(prec ) = 0.19225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2190
3.1895 2.5024 1.0940 1.0940 1.1489 1.1489 0.9601 0.9601 0.5124 0.5124
0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.88313284
-Hartree energ DENC = -21603.45082597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28922983
PAW double counting = 18991.20178291 -18846.75027654
entropy T*S EENTRO = 0.04065444
eigenvalues EBANDS = -2173.79892003
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34351693 eV
energy without entropy = -383.38417138 energy(sigma->0) = -383.35706842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.7477948E-02 (-0.1872018E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1516595 magnetization
Broyden mixing:
rms(total) = 0.87423E-02 rms(broyden)= 0.87377E-02
rms(prec ) = 0.13659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3310
4.0471 2.4916 1.9214 0.9867 0.9867 1.1582 1.0505 1.0505 0.9588 0.5165
0.5165 0.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.88313284
-Hartree energ DENC = -21607.03603518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32206726
PAW double counting = 18994.03966920 -18849.58883190
entropy T*S EENTRO = 0.04012602
eigenvalues EBANDS = -2170.25282873
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35099488 eV
energy without entropy = -383.39112090 energy(sigma->0) = -383.36437022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1318397E-01 (-0.3346119E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1514045 magnetization
Broyden mixing:
rms(total) = 0.93575E-02 rms(broyden)= 0.93367E-02
rms(prec ) = 0.11411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3862
4.7359 2.5249 2.2617 1.0154 1.0154 1.2050 1.0962 1.0962 0.9660 0.7727
0.5210 0.5210 0.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.88313284
-Hartree energ DENC = -21615.56477605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37963876
PAW double counting = 18981.12736000 -18836.67049225
entropy T*S EENTRO = 0.03960577
eigenvalues EBANDS = -2161.80035353
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36417885 eV
energy without entropy = -383.40378462 energy(sigma->0) = -383.37738077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7120839E-02 (-0.1654626E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1508279 magnetization
Broyden mixing:
rms(total) = 0.85786E-02 rms(broyden)= 0.85732E-02
rms(prec ) = 0.10056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4052
5.2213 2.4970 2.3331 1.3355 1.0561 1.0561 1.1172 1.1172 0.9168 0.9168
0.7800 0.5184 0.5184 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.88313284
-Hartree energ DENC = -21618.79307112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39736470
PAW double counting = 18979.29452185 -18834.83841097
entropy T*S EENTRO = 0.03944237
eigenvalues EBANDS = -2158.59598496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37129969 eV
energy without entropy = -383.41074206 energy(sigma->0) = -383.38444715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7168621E-02 (-0.6031135E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1507583 magnetization
Broyden mixing:
rms(total) = 0.53181E-02 rms(broyden)= 0.53017E-02
rms(prec ) = 0.60897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4979
6.0626 2.8115 2.5331 1.5302 1.5302 0.9374 0.9374 1.0904 1.0904 0.9635
0.8298 0.8298 0.5167 0.5167 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.88313284
-Hartree energ DENC = -21620.39511843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39415733
PAW double counting = 18981.70952172 -18837.25299239
entropy T*S EENTRO = 0.03975599
eigenvalues EBANDS = -2156.99863097
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37846831 eV
energy without entropy = -383.41822430 energy(sigma->0) = -383.39172031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5793370E-02 (-0.3955448E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1508391 magnetization
Broyden mixing:
rms(total) = 0.40252E-02 rms(broyden)= 0.40069E-02
rms(prec ) = 0.46523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5200
6.7144 2.9743 2.4352 1.5116 1.5116 0.9833 0.9833 1.2330 0.9849 0.9849
0.9553 0.9553 0.7686 0.5175 0.5175 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.88313284
-Hartree energ DENC = -21621.57713039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39008403
PAW double counting = 18985.77294569 -18841.31626372
entropy T*S EENTRO = 0.03991129
eigenvalues EBANDS = -2155.81864702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38426168 eV
energy without entropy = -383.42417297 energy(sigma->0) = -383.39756545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.2261391E-02 (-0.2090506E-04)
number of electron 184.0000008 magnetization
augmentation part 6.1509907 magnetization
Broyden mixing:
rms(total) = 0.21577E-02 rms(broyden)= 0.21459E-02
rms(prec ) = 0.25309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5380
6.9500 3.1096 2.4657 1.6855 1.6855 1.1958 1.1958 0.9622 0.9622 1.0683
0.9206 0.9206 0.9043 0.7957 0.5176 0.5176 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.88313284
-Hartree energ DENC = -21621.87021914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38536662
PAW double counting = 18985.99910768 -18841.54158161
entropy T*S EENTRO = 0.03966164
eigenvalues EBANDS = -2155.52369670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38652307 eV
energy without entropy = -383.42618471 energy(sigma->0) = -383.39974362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2271796E-02 (-0.9319987E-05)
number of electron 184.0000008 magnetization
augmentation part 6.1508913 magnetization
Broyden mixing:
rms(total) = 0.19117E-02 rms(broyden)= 0.19084E-02
rms(prec ) = 0.21679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6043
7.5821 3.6073 2.1736 2.1736 2.0176 0.9678 0.9678 1.2933 1.0972 1.0972
1.0412 1.0412 0.8450 0.8450 0.8039 0.5176 0.5176 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.88313284
-Hartree energ DENC = -21622.02358913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38225555
PAW double counting = 18988.14873104 -18843.69100417
entropy T*S EENTRO = 0.03960568
eigenvalues EBANDS = -2155.36963228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38879487 eV
energy without entropy = -383.42840054 energy(sigma->0) = -383.40199676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1568974E-02 (-0.7720040E-05)
number of electron 184.0000008 magnetization
augmentation part 6.1508680 magnetization
Broyden mixing:
rms(total) = 0.13805E-02 rms(broyden)= 0.13803E-02
rms(prec ) = 0.15292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6567
7.9818 4.2766 2.4528 2.4528 1.5183 1.5183 0.9690 0.9690 1.1319 1.1319
1.0992 0.9617 0.9617 0.9681 0.9681 0.7920 0.5176 0.5176 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.88313284
-Hartree energ DENC = -21622.09943006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37760474
PAW double counting = 18988.46167195 -18844.00367898
entropy T*S EENTRO = 0.03963320
eigenvalues EBANDS = -2155.29100312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39036384 eV
energy without entropy = -383.42999704 energy(sigma->0) = -383.40357491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6459996E-03 (-0.3383294E-05)
number of electron 184.0000008 magnetization
augmentation part 6.1508308 magnetization
Broyden mixing:
rms(total) = 0.66809E-03 rms(broyden)= 0.66430E-03
rms(prec ) = 0.76785E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6859
8.1947 4.5556 2.5364 2.5364 1.7586 1.7586 1.2229 1.2229 0.9609 0.9609
1.0776 1.0776 1.0730 0.8694 0.8694 0.9357 0.7834 0.5176 0.5176 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.88313284
-Hartree energ DENC = -21622.13559385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37643945
PAW double counting = 18988.26754166 -18843.80974413
entropy T*S EENTRO = 0.03969259
eigenvalues EBANDS = -2155.25418400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39100984 eV
energy without entropy = -383.43070243 energy(sigma->0) = -383.40424070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3318371E-03 (-0.1424267E-05)
number of electron 184.0000008 magnetization
augmentation part 6.1508119 magnetization
Broyden mixing:
rms(total) = 0.63673E-03 rms(broyden)= 0.63567E-03
rms(prec ) = 0.72381E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6824
8.1947 4.8685 2.5658 2.5658 1.6128 1.6128 1.4797 1.4797 0.9644 0.9644
1.1679 1.0754 1.0754 0.9121 0.9121 0.8577 0.8577 0.8397 0.5176 0.5176
0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.88313284
-Hartree energ DENC = -21622.14652959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37606011
PAW double counting = 18987.31805613 -18842.86027010
entropy T*S EENTRO = 0.03969976
eigenvalues EBANDS = -2155.24319643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39134168 eV
energy without entropy = -383.43104144 energy(sigma->0) = -383.40457493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1490940E-03 (-0.5620334E-06)
number of electron 184.0000008 magnetization
augmentation part 6.1507885 magnetization
Broyden mixing:
rms(total) = 0.35423E-03 rms(broyden)= 0.35020E-03
rms(prec ) = 0.40312E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7187
8.4414 4.9480 2.7066 2.7066 2.0502 2.0502 1.2687 1.2687 1.3022 1.3022
0.9599 0.9599 1.0497 1.0497 0.8689 0.8689 0.9390 0.9390 0.8080 0.5176
0.5176 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.88313284
-Hartree energ DENC = -21622.15717949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37632656
PAW double counting = 18987.05601749 -18842.59832350
entropy T*S EENTRO = 0.03964844
eigenvalues EBANDS = -2155.23281872
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39149077 eV
energy without entropy = -383.43113922 energy(sigma->0) = -383.40470692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1152981E-03 (-0.4701970E-06)
number of electron 184.0000008 magnetization
augmentation part 6.1508013 magnetization
Broyden mixing:
rms(total) = 0.24487E-03 rms(broyden)= 0.24474E-03
rms(prec ) = 0.26895E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7301
8.7375 5.3978 3.0565 2.5191 1.8807 1.8807 1.5123 1.5123 1.2162 1.2162
0.9632 0.9632 1.1175 1.1175 1.0316 0.9033 0.9033 0.8758 0.8758 0.7878
0.5176 0.5176 0.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.88313284
-Hartree energ DENC = -21622.16583865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37643149
PAW double counting = 18986.77384413 -18842.31616579
entropy T*S EENTRO = 0.03965701
eigenvalues EBANDS = -2155.22437269
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39160607 eV
energy without entropy = -383.43126308 energy(sigma->0) = -383.40482507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3093008E-04 (-0.1907713E-06)
number of electron 184.0000008 magnetization
augmentation part 6.1508030 magnetization
Broyden mixing:
rms(total) = 0.20299E-03 rms(broyden)= 0.20289E-03
rms(prec ) = 0.22816E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7328
8.7684 5.4882 3.0468 2.4461 2.0943 2.0943 1.8185 1.8185 1.1603 1.1603
0.9618 0.9618 1.1530 1.1530 0.2888 0.5176 0.5176 0.8922 0.8922 0.9922
0.8820 0.8820 0.7981 0.7981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.88313284
-Hartree energ DENC = -21622.15935384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37633469
PAW double counting = 18986.88205685 -18842.42432925
entropy T*S EENTRO = 0.03964944
eigenvalues EBANDS = -2155.23083333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39163700 eV
energy without entropy = -383.43128644 energy(sigma->0) = -383.40485348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2509008E-04 (-0.1131328E-06)
number of electron 184.0000008 magnetization
augmentation part 6.1508033 magnetization
Broyden mixing:
rms(total) = 0.85599E-04 rms(broyden)= 0.84483E-04
rms(prec ) = 0.10415E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7523
8.8933 5.8958 3.5825 2.5023 1.9666 1.7617 1.7617 1.5805 1.5805 1.2469
1.2469 0.9624 0.9624 1.2823 0.2888 0.5176 0.5176 1.0322 1.0322 0.8841
0.8841 0.9316 0.8576 0.8576 0.7785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.88313284
-Hartree energ DENC = -21622.15243622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37626616
PAW double counting = 18987.09290173 -18842.63514835
entropy T*S EENTRO = 0.03966212
eigenvalues EBANDS = -2155.23774598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39166209 eV
energy without entropy = -383.43132421 energy(sigma->0) = -383.40488280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2178321E-04 (-0.8855903E-07)
number of electron 184.0000008 magnetization
augmentation part 6.1507974 magnetization
Broyden mixing:
rms(total) = 0.68700E-04 rms(broyden)= 0.68601E-04
rms(prec ) = 0.78947E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7384
8.9198 5.9029 3.5798 2.3731 2.1727 2.1727 1.7511 1.7511 1.3291 1.3291
1.2249 1.2249 0.9614 0.9614 1.1117 1.1117 0.2888 0.5176 0.5176 0.8881
0.8881 0.8848 0.8848 0.8145 0.8181 0.8181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.88313284
-Hartree energ DENC = -21622.15065422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37625647
PAW double counting = 18987.01305638 -18842.55531056
entropy T*S EENTRO = 0.03965566
eigenvalues EBANDS = -2155.23952604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39168387 eV
energy without entropy = -383.43133954 energy(sigma->0) = -383.40490243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4254067E-05 (-0.2482321E-07)
number of electron 184.0000008 magnetization
augmentation part 6.1507974 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15286.88313284
-Hartree energ DENC = -21622.15105439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37625367
PAW double counting = 18986.98778950 -18842.53004612
entropy T*S EENTRO = 0.03965705
eigenvalues EBANDS = -2155.23912629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39168813 eV
energy without entropy = -383.43134518 energy(sigma->0) = -383.40490714
--------------------------------------------------------------------------------------------------------
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 -57.6106 2 -57.5299 3 -57.8671 4 -57.7098 5 -57.5361
6 -58.0387 7 -93.1763 8 -93.4372 9 -93.2984 10 -93.0123
11 -92.9640 12 -93.2200 13 -93.6049 14 -93.3031 15 -93.0296
16 -93.1979 17 -79.4773 18 -79.9219 19 -80.4022 20 -80.1414
21 -79.5505 22 -79.9454 23 -80.5175 24 -80.2969 25 -72.1787
26 -72.3577 27 -72.5029 28 -72.1621 29 -72.6558 30 -72.3998
31 -41.7204 32 -41.6480 33 -43.5346 34 -41.3431 35 -41.2875
36 -41.3715 37 -41.7344 38 -41.8083 39 -41.7200 40 -44.7487
41 -44.5653 42 -40.0570 43 -39.9584 44 -40.0165 45 -40.0104
46 -39.9194 47 -39.9979 48 -43.0677 49 -43.0819 50 -43.1980
51 -43.2103 52 -41.8440 53 -41.7447 54 -43.6347 55 -41.4855
56 -41.4222 57 -41.4629 58 -41.8213 59 -41.8757 60 -41.8099
61 -44.8239 62 -44.7264 63 -40.0692 64 -40.0235 65 -40.0984
66 -40.0693 67 -40.1681 68 -40.1717 69 -43.3822 70 -43.3633
71 -43.0959 72 -43.1049
E-fermi : -5.3514 XC(G=0): -1.0331 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0769 2.00000
2 -24.9149 2.00000
3 -24.5133 2.00000
4 -24.4087 2.00000
5 -24.2746 2.00000
6 -24.2120 2.00000
7 -23.7480 2.00000
8 -23.6868 2.00000
9 -20.8498 2.00000
10 -20.6873 2.00000
11 -20.5501 2.00000
12 -20.5012 2.00000
13 -19.8072 2.00000
14 -19.7386 2.00000
15 -17.3690 2.00000
16 -17.2739 2.00000
17 -16.8964 2.00000
18 -16.7335 2.00000
19 -16.4422 2.00000
20 -16.3289 2.00000
21 -13.7537 2.00000
22 -13.7360 2.00000
23 -13.4715 2.00000
24 -13.3273 2.00000
25 -13.0301 2.00000
26 -12.9767 2.00000
27 -12.5487 2.00000
28 -12.4188 2.00000
29 -12.4056 2.00000
30 -12.3381 2.00000
31 -11.8317 2.00000
32 -11.7638 2.00000
33 -11.7601 2.00000
34 -11.6119 2.00000
35 -11.5114 2.00000
36 -11.4747 2.00000
37 -10.7341 2.00000
38 -10.6463 2.00000
39 -10.3378 2.00000
40 -10.3097 2.00000
41 -10.0845 2.00000
42 -10.0125 2.00000
43 -9.8948 2.00000
44 -9.8375 2.00000
45 -9.8159 2.00000
46 -9.8056 2.00000
47 -9.7349 2.00000
48 -9.6614 2.00000
49 -9.5299 2.00000
50 -9.5016 2.00000
51 -9.4019 2.00000
52 -9.3580 2.00000
53 -9.2393 2.00000
54 -9.1840 2.00000
55 -9.1344 2.00000
56 -9.1127 2.00000
57 -8.8558 2.00000
58 -8.8137 2.00000
59 -8.7656 2.00000
60 -8.6810 2.00000
61 -8.6449 2.00000
62 -8.4795 2.00000
63 -8.3342 2.00000
64 -8.2620 2.00000
65 -8.2385 2.00000
66 -8.1524 2.00000
67 -8.0463 2.00000
68 -8.0006 2.00000
69 -7.8618 2.00000
70 -7.7931 2.00000
71 -7.7479 2.00000
72 -7.5688 2.00000
73 -7.4898 2.00000
74 -7.4061 2.00000
75 -7.3321 2.00000
76 -7.2598 2.00000
77 -7.2123 2.00000
78 -7.1558 2.00000
79 -7.0701 2.00000
80 -7.0272 2.00000
81 -6.8795 2.00000
82 -6.8399 2.00000
83 -6.7359 2.00000
84 -6.6124 2.00000
85 -6.2793 2.00000
86 -6.2658 2.00000
87 -6.0424 2.00001
88 -6.0184 2.00003
89 -5.8328 2.00347
90 -5.5776 2.06787
91 -5.5364 2.03110
92 -5.4853 1.89753
93 -0.9486 -0.00000
94 -0.7063 -0.00000
95 -0.5704 -0.00000
96 -0.4716 -0.00000
97 -0.2982 -0.00000
98 -0.2775 -0.00000
99 -0.1148 -0.00000
100 -0.0298 -0.00000
101 0.0416 0.00000
102 0.1848 0.00000
103 0.2138 0.00000
104 0.2399 0.00000
105 0.2907 0.00000
106 0.3483 0.00000
107 0.4101 0.00000
108 0.4256 0.00000
109 0.4829 0.00000
110 0.5065 0.00000
111 0.5318 0.00000
112 0.5719 0.00000
113 0.6192 0.00000
114 0.6682 0.00000
115 0.7081 0.00000
116 0.7188 0.00000
117 0.7450 0.00000
118 0.7755 0.00000
119 0.8193 0.00000
120 0.8483 0.00000
121 0.8602 0.00000
122 0.8866 0.00000
123 0.9130 0.00000
124 0.9303 0.00000
125 0.9904 0.00000
126 1.0234 0.00000
127 1.0565 0.00000
128 1.0708 0.00000
129 1.0907 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
10.182 13.539 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.539 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.666 -0.008 0.010
0.011 0.014 0.004 8.440 0.002 -0.008 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.272 -3.084 0.021 -0.195 -0.112 0.003 -0.030 -0.017
-3.084 1.334 -0.015 0.157 0.083 -0.002 0.017 0.010
0.021 -0.015 1.593 -0.006 0.004 0.137 0.005 -0.006
-0.195 0.157 -0.006 1.600 -0.006 0.005 0.129 0.002
-0.112 0.083 0.004 -0.006 1.596 -0.006 0.002 0.129
0.003 -0.002 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.129 0.002 0.001 0.011 0.000
-0.017 0.010 -0.006 0.002 0.129 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3085.94552 5675.60504 6525.32033 1116.59858 1085.46112 -960.63683
Hartree 5150.46897 7703.46602 8768.20663 893.05837 921.09810 -916.48130
E(xc) -724.27261 -723.75680 -724.33407 0.64560 0.40421 0.01474
Local -10216.74909-15341.82729-17298.33102 -1967.05144 -1993.03075 1889.66198
n-local -63.38217 -63.72547 -66.31586 0.49764 0.50168 1.08160
augment 10.04310 9.32360 11.88987 -2.15928 -0.59423 -0.50282
Kinetic 2735.16372 2718.57779 2759.56800 -42.62469 -13.83275 -12.78391
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.0198085 -9.5743654 -11.2333743 -1.0352141 0.0073751 0.3534614
in kB -1.7837233 -1.7044257 -1.9997620 -0.1842885 0.0013129 0.0629231
external PRESSURE = -1.8293037 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
-----------------------------------------------------------------------------------------------
0.952E+02 -.169E+02 0.116E+03 -.938E+02 0.167E+02 -.112E+03 -.138E+01 0.254E+00 -.341E+01 0.778E-04 0.148E-04 -.482E-05
-.207E+02 0.128E+03 -.809E+02 0.190E+02 -.125E+03 0.802E+02 0.174E+01 -.247E+01 0.783E+00 0.759E-04 0.160E-05 0.185E-03
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0.690E+02 0.557E+02 -.695E+02 -.661E+02 -.558E+02 0.686E+02 -.299E+01 0.683E-01 0.825E+00 -.788E-04 0.142E-04 0.125E-03
0.115E+03 0.939E+02 0.755E+02 -.112E+03 -.937E+02 -.747E+02 -.294E+01 -.207E+00 -.840E+00 0.284E-04 0.990E-04 0.684E-04
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0.116E+03 -.187E+03 -.279E+03 -.141E+03 0.186E+03 0.307E+03 0.250E+02 0.154E+01 -.286E+02 0.113E-03 -.117E-03 0.147E-03
0.150E+03 -.279E+01 0.467E+02 -.149E+03 -.727E+01 -.577E+02 -.980E+00 0.100E+02 0.110E+02 -.544E-04 0.882E-05 0.311E-03
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0.132E+03 0.639E+02 -.547E+02 -.132E+03 -.654E+02 0.553E+02 -.265E+00 0.156E+01 -.635E+00 -.192E-03 0.220E-03 0.317E-03
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0.216E+02 0.431E+02 0.691E+02 -.217E+02 -.469E+02 -.727E+02 0.111E+00 0.384E+01 0.360E+01 0.257E-04 0.196E-05 -.194E-04
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0.401E+02 0.566E+02 -.513E+01 -.421E+02 -.588E+02 0.576E+01 0.205E+01 0.225E+01 -.628E+00 -.404E-05 0.535E-04 0.792E-04
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0.840E+02 0.121E+01 0.623E+02 -.900E+02 0.201E+00 -.659E+02 0.602E+01 -.141E+01 0.364E+01 -.141E-03 0.741E-04 -.424E-04
0.340E+02 -.777E+02 -.370E+02 -.341E+02 0.844E+02 0.397E+02 0.672E-01 -.674E+01 -.262E+01 0.259E-04 -.893E-04 -.651E-04
0.840E+02 0.414E+01 0.468E+02 -.889E+02 -.502E+01 -.521E+02 0.486E+01 0.884E+00 0.523E+01 0.812E-04 0.343E-04 0.419E-04
0.179E+02 -.342E+02 0.685E+02 -.206E+02 0.373E+02 -.718E+02 0.273E+01 -.305E+01 0.329E+01 -.243E-04 0.347E-04 -.114E-04
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0.345E+02 -.125E+02 0.312E+02 -.373E+02 0.157E+02 -.346E+02 0.284E+01 -.327E+01 0.337E+01 -.242E-04 0.214E-04 0.128E-06
0.105E+02 -.819E+01 -.756E+02 -.108E+02 0.104E+02 0.806E+02 0.265E+00 -.222E+01 -.492E+01 -.233E-04 0.497E-05 0.626E-04
0.435E+02 0.637E+02 -.200E+02 -.460E+02 -.685E+02 0.202E+02 0.259E+01 0.471E+01 -.195E+00 -.166E-04 -.812E-05 0.430E-04
0.368E+02 0.768E+02 0.163E+02 -.382E+02 -.819E+02 -.166E+02 0.142E+01 0.518E+01 0.336E+00 0.256E-04 0.583E-04 0.232E-04
0.357E+02 -.680E+01 0.685E+02 -.371E+02 0.913E+01 -.731E+02 0.142E+01 -.233E+01 0.459E+01 0.100E-04 0.274E-04 0.266E-04
0.573E+02 0.463E+01 -.230E+02 -.603E+02 -.242E+01 0.269E+02 0.304E+01 -.222E+01 -.386E+01 0.218E-04 0.172E-04 0.276E-05
-.225E+02 0.127E+03 -.136E+02 0.233E+02 -.135E+03 0.135E+02 -.805E+00 0.825E+01 0.877E-01 -.865E-05 0.116E-04 0.483E-04
0.156E+02 0.306E+02 0.111E+03 -.188E+02 -.314E+02 -.119E+03 0.318E+01 0.823E+00 0.762E+01 0.685E-06 0.212E-04 0.356E-04
-.577E+02 0.212E+02 -.399E+02 0.590E+02 -.225E+02 0.424E+02 -.136E+01 0.125E+01 -.248E+01 -.169E-04 -.334E-04 -.163E-05
-.702E+02 0.174E+01 0.335E+02 0.722E+02 -.176E+01 -.358E+02 -.197E+01 0.149E-01 0.236E+01 -.145E-04 0.488E-05 -.139E-04
0.112E+02 -.520E+02 -.265E+02 -.128E+02 0.545E+02 0.267E+02 0.168E+01 -.255E+01 -.271E+00 -.671E-04 -.627E-05 -.324E-04
0.810E+00 0.136E+02 -.523E+02 -.185E+01 -.158E+02 0.542E+02 0.103E+01 0.219E+01 -.195E+01 -.684E-04 -.456E-04 -.468E-05
0.250E+02 -.360E+02 0.152E+01 -.280E+02 0.360E+02 -.128E+01 0.299E+01 0.104E-01 -.238E+00 -.263E-04 -.698E-07 -.187E-04
-.230E+02 -.649E+02 0.732E+00 0.240E+02 0.678E+02 -.202E+00 -.102E+01 -.285E+01 -.542E+00 -.320E-04 -.148E-04 -.317E-04
0.187E+02 0.324E+02 0.663E+02 -.223E+02 -.379E+02 -.696E+02 0.356E+01 0.541E+01 0.325E+01 -.381E-04 -.362E-05 -.142E-04
-.899E+02 -.253E+02 0.534E+02 0.968E+02 0.259E+02 -.561E+02 -.674E+01 -.601E+00 0.264E+01 -.256E-04 -.330E-06 -.211E-06
-.788E+02 0.413E+02 -.379E+02 0.831E+02 -.464E+02 0.398E+02 -.447E+01 0.518E+01 -.197E+01 0.132E-04 -.883E-04 -.915E-05
-.676E+02 -.727E+02 0.136E+02 0.711E+02 0.781E+02 -.163E+02 -.354E+01 -.550E+01 0.276E+01 -.251E-05 0.322E-04 -.667E-04
-----------------------------------------------------------------------------------------------
-.428E+02 0.212E+02 0.930E+02 0.284E-13 -.398E-12 -.121E-12 0.428E+02 -.212E+02 -.930E+02 -.134E-02 0.924E-03 0.240E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.75488 10.71391 6.34510 -0.022148 0.016241 -0.000828
11.13380 8.53378 8.54133 0.002664 -0.004084 0.001151
13.86995 10.43160 6.18144 -0.069807 0.093419 0.041965
17.50341 6.94044 4.63335 0.021549 -0.011695 -0.008061
15.60256 7.75563 6.94675 -0.029521 -0.061760 -0.083348
15.19764 4.94622 4.00996 -0.000599 -0.000186 -0.003895
10.18341 10.05253 8.01046 0.017187 0.013667 0.017965
12.40125 11.57178 6.27850 0.030151 0.025973 -0.030691
7.02644 9.72494 8.35036 0.039915 -0.015481 -0.010284
5.35720 8.06454 10.20011 0.002317 0.004228 0.003972
6.90563 6.75094 7.86246 -0.003152 0.001886 -0.000910
17.36966 7.60357 6.39031 0.006501 -0.042243 0.031368
17.02443 5.15888 4.36412 -0.001943 -0.005999 -0.007971
19.34988 10.00674 6.89361 0.029865 0.012202 0.025478
19.08028 12.18346 8.95479 -0.024463 0.004309 0.015123
18.16755 12.70368 6.11415 0.015901 -0.014992 0.009111
10.28319 11.25786 9.13946 -0.010846 -0.019012 -0.002032
8.59795 9.61136 7.89116 -0.054070 -0.006324 0.006844
12.45980 12.44557 7.71139 -0.036175 0.047746 0.008879
12.41665 12.58336 4.95905 -0.060712 0.088240 -0.022155
18.22831 6.62721 7.41032 0.122935 -0.054367 0.005125
18.03751 9.11131 6.46282 -0.006421 -0.014568 -0.003280
17.48007 4.38537 5.77828 -0.004137 -0.009112 0.006437
17.91625 4.42019 3.16588 -0.003850 0.005772 -0.021573
6.43796 8.15103 8.82218 -0.000794 0.002712 -0.003619
6.94252 6.99670 6.15803 -0.009612 -0.004216 -0.005335
3.93143 9.03052 10.09271 -0.003860 -0.003007 -0.002076
18.88434 11.62862 7.29936 -0.029228 0.009206 -0.071014
18.50180 12.31693 4.46626 -0.082462 0.048081 0.141498
20.66180 12.57947 9.50022 0.198465 0.041467 0.011101
10.74286 9.90528 5.59447 0.010075 0.009688 -0.002170
10.00670 11.45555 6.01456 -0.049219 0.001039 -0.006467
10.99571 11.90132 8.94330 0.009616 0.007090 -0.002080
11.03395 7.71362 7.81414 -0.000686 -0.002704 -0.000162
10.75383 8.17230 9.50898 0.000171 0.001034 -0.001846
12.20521 8.75322 8.66565 -0.000946 -0.000435 -0.001754
14.83339 10.96134 6.17810 0.031263 0.099499 -0.012338
13.82988 9.80788 5.27789 -0.055609 0.005123 -0.086682
13.88784 9.75710 7.04522 -0.088178 0.047741 0.059457
13.21860 13.03115 7.86196 -0.001183 0.010215 0.003192
13.27274 12.75119 4.53502 -0.013640 0.010818 0.007177
6.85428 10.63842 9.51986 0.001612 0.005062 0.001745
6.26226 10.25678 7.18454 0.000572 0.002361 -0.006397
4.97092 6.63060 10.32217 0.002922 -0.003266 0.004148
6.04859 8.55181 11.42838 0.002164 0.003288 -0.000830
8.28339 6.31742 8.23607 0.001590 -0.001005 -0.001464
5.91181 5.68292 8.16726 -0.002794 -0.001454 0.001282
7.73502 7.47829 5.73970 0.000195 0.000364 -0.000209
6.08805 7.21201 5.64876 0.004499 -0.000811 0.004003
3.92603 9.98268 10.44841 0.001670 0.000877 -0.000831
3.25160 8.91191 9.34558 0.006726 -0.000534 0.006692
16.92063 7.57556 3.94400 0.002309 0.005862 0.013526
18.56282 7.04304 4.33929 0.013772 -0.003151 -0.019917
18.17312 5.68549 7.14649 0.023473 -0.021744 0.015025
15.04197 8.40302 6.26512 0.068114 -0.094742 -0.040584
15.54942 8.20873 7.94649 0.022815 -0.033352 0.065281
15.08277 6.78807 6.97808 0.072919 -0.105802 0.060670
14.91803 3.88386 3.94081 0.006422 -0.000945 0.001095
14.91952 5.42909 3.05949 -0.005699 -0.001545 0.000676
14.58542 5.40352 4.80184 0.001694 -0.001942 0.002750
17.56408 3.41863 5.74474 0.004784 0.010061 -0.004012
17.51957 4.33815 2.28501 0.006725 0.001965 0.014180
20.01163 9.43302 8.10381 -0.007582 -0.000009 -0.011246
20.30208 10.00082 5.74365 -0.009358 -0.002581 0.002073
18.25470 13.42468 9.05365 -0.004251 0.001383 -0.013305
18.58938 11.12390 9.87943 -0.005515 -0.013407 -0.003263
16.67488 12.68686 6.22803 -0.001881 0.004967 -0.005197
18.67738 14.08089 6.38461 -0.006808 -0.013619 -0.013157
18.01086 11.54918 4.01898 -0.054130 -0.068298 -0.053397
19.44758 12.38877 4.10589 0.125326 0.008320 -0.049737
21.30556 11.83422 9.76719 -0.079003 0.085179 -0.032226
21.17338 13.36211 9.09074 -0.068595 -0.098691 0.057352
-----------------------------------------------------------------------------------
total drift: -0.008718 -0.019029 0.032115
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3916881279 eV
energy without entropy= -383.4313451789 energy(sigma->0) = -383.40490714
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.495 0.013 2.179
2 0.672 1.505 0.017 2.194
3 0.674 1.513 0.017 2.204
4 0.672 1.492 0.013 2.177
5 0.674 1.514 0.017 2.206
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.335 1.961
8 0.673 0.965 0.320 1.958
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.668 0.964 0.337 1.969
13 0.672 0.958 0.318 1.948
14 0.674 0.966 0.273 1.913
15 0.678 0.983 0.239 1.900
16 0.679 0.977 0.237 1.893
17 1.244 2.948 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.950 0.010 4.202
20 1.245 2.944 0.011 4.200
21 1.245 2.948 0.011 4.204
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.190 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.237 0.014 3.214
30 0.963 2.234 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.165
39 0.163 0.002 0.000 0.165
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.163 0.002 0.000 0.166
56 0.162 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 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.11 55.80 3.04 91.96
total amount of memory used by VASP MPI-rank0 1508464. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 310.908
User time (sec): 306.353
System time (sec): 4.555
Elapsed time (sec): 311.028
Maximum memory used (kb): 2884212.
Average memory used (kb): N/A
Minor page faults: 256701
Major page faults: 0
Voluntary context switches: 3362