iterations/neb0_image02_iter38_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 06:03:16
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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.257 0.399 0.261- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.505- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.158 0.537 0.229- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.344- 45 1.49 44 1.49 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.455- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.452- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.581 0.319 0.381- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.576 0.365 0.575- 67 1.49 68 1.49 29 1.73 28 1.76
17 0.271 0.524 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.66
19 0.183 0.563 0.134- 40 0.97 8 1.67
20 0.123 0.598 0.257- 41 0.97 8 1.67
21 0.613 0.582 0.346- 54 0.98 12 1.66
22 0.636 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.766 0.473- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.461 0.554- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.350- 51 1.02 50 1.02 10 1.73
28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.76
29 0.611 0.384 0.662- 70 1.02 69 1.02 16 1.73
30 0.616 0.256 0.343- 71 1.02 72 1.02 15 1.73
31 0.194 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.375 0.327- 2 1.10
35 0.289 0.379 0.235- 2 1.10
36 0.230 0.382 0.217- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.188- 3 1.10
40 0.164 0.586 0.092- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.255- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.49
45 0.442 0.459 0.248- 10 1.49
46 0.334 0.375 0.428- 11 1.49
47 0.405 0.389 0.508- 11 1.49
48 0.304 0.478 0.543- 26 1.02
49 0.351 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.410- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.619 0.490- 4 1.10
54 0.625 0.624 0.323- 21 0.98
55 0.558 0.570 0.577- 5 1.10
56 0.537 0.542 0.473- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.657 0.750 0.309- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.288 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.414 0.583- 16 1.49
68 0.559 0.295 0.588- 16 1.49
69 0.617 0.433 0.678- 29 1.02
70 0.638 0.355 0.676- 29 1.02
71 0.640 0.268 0.299- 30 1.02
72 0.625 0.218 0.384- 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)
0.205126140 0.528944290 0.309659510
0.257004270 0.398542850 0.261411130
0.126772800 0.457449510 0.211212210
0.655203000 0.637292710 0.502620830
0.558734420 0.579401400 0.505249880
0.605106990 0.774456370 0.502850850
0.258973710 0.491696840 0.268245080
0.158336300 0.537157260 0.228894980
0.350613700 0.541143300 0.344374310
0.439607570 0.476092370 0.344326810
0.365123760 0.423939980 0.468801890
0.615683860 0.573308420 0.455430800
0.652639930 0.723906800 0.457900780
0.646056230 0.420808380 0.451644130
0.581310910 0.319325300 0.380857580
0.575867870 0.364881460 0.575128410
0.271496130 0.524010080 0.169925750
0.299254170 0.511930770 0.338734300
0.182645590 0.562683930 0.134346100
0.123118980 0.598233210 0.256552380
0.612678670 0.581793920 0.345786450
0.635720060 0.498760100 0.479268080
0.648391030 0.712970320 0.347359760
0.700155160 0.765654510 0.473032870
0.385417970 0.478300650 0.385982120
0.335626460 0.461270900 0.554101840
0.461599820 0.555765460 0.350350030
0.600802290 0.368421920 0.469265600
0.611430820 0.384033210 0.662008160
0.615670520 0.256343530 0.342631980
0.193538710 0.500296740 0.368086780
0.213125190 0.579775360 0.333575130
0.246294320 0.544931470 0.139154840
0.251789940 0.375152270 0.326935460
0.288688410 0.379328290 0.234736090
0.230242320 0.381665890 0.216555310
0.100344140 0.463901370 0.160979820
0.111131300 0.439811690 0.273357460
0.149171330 0.417602060 0.187612610
0.164129940 0.586235510 0.091543850
0.094679550 0.585714510 0.282313580
0.367018860 0.561192480 0.254782020
0.349406930 0.599798790 0.405319310
0.463595170 0.423767230 0.396886230
0.441705150 0.458664570 0.247816700
0.333721700 0.374820990 0.428177940
0.404575360 0.389489040 0.507731750
0.304079540 0.477782530 0.542624330
0.351419050 0.492210320 0.597789410
0.484730140 0.570807810 0.304912160
0.467108000 0.578407750 0.409973070
0.651152300 0.638680390 0.575690160
0.689354800 0.618953860 0.490012350
0.625443010 0.623740810 0.323477390
0.558490830 0.569932970 0.577495740
0.537073620 0.542026970 0.473342770
0.544060460 0.629074620 0.493486600
0.604361690 0.824806280 0.473172890
0.607127140 0.780071790 0.575813980
0.573019010 0.750352390 0.487699300
0.656535340 0.750308580 0.309322370
0.700614380 0.800318110 0.518032810
0.657447250 0.415685060 0.354545240
0.685272280 0.400444820 0.506450400
0.539332740 0.287889430 0.413806060
0.572945140 0.362414780 0.301318960
0.538542330 0.413948460 0.582766550
0.559027050 0.295175400 0.587802250
0.617452910 0.432654090 0.677729350
0.638209360 0.354921040 0.676356920
0.640354820 0.267556140 0.298765690
0.625197220 0.218470490 0.383901860
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)
0.20512614 0.52894429 0.30965951
0.25700427 0.39854285 0.26141113
0.12677280 0.45744951 0.21121221
0.65520300 0.63729271 0.50262083
0.55873442 0.57940140 0.50524988
0.60510699 0.77445637 0.50285085
0.25897371 0.49169684 0.26824508
0.15833630 0.53715726 0.22889498
0.35061370 0.54114330 0.34437431
0.43960757 0.47609237 0.34432681
0.36512376 0.42393998 0.46880189
0.61568386 0.57330842 0.45543080
0.65263993 0.72390680 0.45790078
0.64605623 0.42080838 0.45164413
0.58131091 0.31932530 0.38085758
0.57586787 0.36488146 0.57512841
0.27149613 0.52401008 0.16992575
0.29925417 0.51193077 0.33873430
0.18264559 0.56268393 0.13434610
0.12311898 0.59823321 0.25655238
0.61267867 0.58179392 0.34578645
0.63572006 0.49876010 0.47926808
0.64839103 0.71297032 0.34735976
0.70015516 0.76565451 0.47303287
0.38541797 0.47830065 0.38598212
0.33562646 0.46127090 0.55410184
0.46159982 0.55576546 0.35035003
0.60080229 0.36842192 0.46926560
0.61143082 0.38403321 0.66200816
0.61567052 0.25634353 0.34263198
0.19353871 0.50029674 0.36808678
0.21312519 0.57977536 0.33357513
0.24629432 0.54493147 0.13915484
0.25178994 0.37515227 0.32693546
0.28868841 0.37932829 0.23473609
0.23024232 0.38166589 0.21655531
0.10034414 0.46390137 0.16097982
0.11113130 0.43981169 0.27335746
0.14917133 0.41760206 0.18761261
0.16412994 0.58623551 0.09154385
0.09467955 0.58571451 0.28231358
0.36701886 0.56119248 0.25478202
0.34940693 0.59979879 0.40531931
0.46359517 0.42376723 0.39688623
0.44170515 0.45866457 0.24781670
0.33372170 0.37482099 0.42817794
0.40457536 0.38948904 0.50773175
0.30407954 0.47778253 0.54262433
0.35141905 0.49221032 0.59778941
0.48473014 0.57080781 0.30491216
0.46710800 0.57840775 0.40997307
0.65115230 0.63868039 0.57569016
0.68935480 0.61895386 0.49001235
0.62544301 0.62374081 0.32347739
0.55849083 0.56993297 0.57749574
0.53707362 0.54202697 0.47334277
0.54406046 0.62907462 0.49348660
0.60436169 0.82480628 0.47317289
0.60712714 0.78007179 0.57581398
0.57301901 0.75035239 0.48769930
0.65653534 0.75030858 0.30932237
0.70061438 0.80031811 0.51803281
0.65744725 0.41568506 0.35454524
0.68527228 0.40044482 0.50645040
0.53933274 0.28788943 0.41380606
0.57294514 0.36241478 0.30131896
0.53854233 0.41394846 0.58276655
0.55902705 0.29517540 0.58780225
0.61745291 0.43265409 0.67772935
0.63820936 0.35492104 0.67635692
0.64035482 0.26755614 0.29876569
0.62519722 0.21847049 0.38390186
position of ions in cartesian coordinates (Angst):
6.15378420 10.57888580 4.64489265
7.71012810 7.97085700 3.92116695
3.80318400 9.14899020 3.16818315
19.65609000 12.74585420 7.53931245
16.76203260 11.58802800 7.57874820
18.15320970 15.48912740 7.54276275
7.76921130 9.83393680 4.02367620
4.75008900 10.74314520 3.43342470
10.51841100 10.82286600 5.16561465
13.18822710 9.52184740 5.16490215
10.95371280 8.47879960 7.03202835
18.47051580 11.46616840 6.83146200
19.57919790 14.47813600 6.86851170
19.38168690 8.41616760 6.77466195
17.43932730 6.38650600 5.71286370
17.27603610 7.29762920 8.62692615
8.14488390 10.48020160 2.54888625
8.97762510 10.23861540 5.08101450
5.47936770 11.25367860 2.01519150
3.69356940 11.96466420 3.84828570
18.38036010 11.63587840 5.18679675
19.07160180 9.97520200 7.18902120
19.45173090 14.25940640 5.21039640
21.00465480 15.31309020 7.09549305
11.56253910 9.56601300 5.78973180
10.06879380 9.22541800 8.31152760
13.84799460 11.11530920 5.25525045
18.02406870 7.36843840 7.03898400
18.34292460 7.68066420 9.93012240
18.47011560 5.12687060 5.13947970
5.80616130 10.00593480 5.52130170
6.39375570 11.59550720 5.00362695
7.38882960 10.89862940 2.08732260
7.55369820 7.50304540 4.90403190
8.66065230 7.58656580 3.52104135
6.90726960 7.63331780 3.24832965
3.01032420 9.27802740 2.41469730
3.33393900 8.79623380 4.10036190
4.47513990 8.35204120 2.81418915
4.92389820 11.72471020 1.37315775
2.84038650 11.71429020 4.23470370
11.01056580 11.22384960 3.82173030
10.48220790 11.99597580 6.07978965
13.90785510 8.47534460 5.95329345
13.25115450 9.17329140 3.71725050
10.01165100 7.49641980 6.42266910
12.13726080 7.78978080 7.61597625
9.12238620 9.55565060 8.13936495
10.54257150 9.84420640 8.96684115
14.54190420 11.41615620 4.57368240
14.01324000 11.56815500 6.14959605
19.53456900 12.77360780 8.63535240
20.68064400 12.37907720 7.35018525
18.76329030 12.47481620 4.85216085
16.75472490 11.39865940 8.66243610
16.11220860 10.84053940 7.10014155
16.32181380 12.58149240 7.40229900
18.13085070 16.49612560 7.09759335
18.21381420 15.60143580 8.63720970
17.19057030 15.00704780 7.31548950
19.69606020 15.00617160 4.63983555
21.01843140 16.00636220 7.77049215
19.72341750 8.31370120 5.31817860
20.55816840 8.00889640 7.59675600
16.17998220 5.75778860 6.20709090
17.18835420 7.24829560 4.51978440
16.15626990 8.27896920 8.74149825
16.77081150 5.90350800 8.81703375
18.52358730 8.65308180 10.16594025
19.14628080 7.09842080 10.14535380
19.21064460 5.35112280 4.48148535
18.75591660 4.36940980 5.75852790
--------------------------------------------------------------------------------------------------------
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 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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 2382
Maximum index for augmentation-charges 1427 (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) : 0.1448240E+04 (-0.4419483E+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 = 13988.89520924
-Hartree energ DENC = -19506.96343847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78850346
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01085030
eigenvalues EBANDS = -1103.34094604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.24013067 eV
energy without entropy = 1448.22928038 energy(sigma->0) = 1448.23651391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223843E+04 (-0.1146909E+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 = 13988.89520924
-Hartree energ DENC = -19506.96343847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78850346
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05574987
eigenvalues EBANDS = -2327.22837632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.39759996 eV
energy without entropy = 224.34185009 energy(sigma->0) = 224.37901667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5873796E+03 (-0.5842389E+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 = 13988.89520924
-Hartree energ DENC = -19506.96343847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78850346
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03471326
eigenvalues EBANDS = -2914.58695825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.98201858 eV
energy without entropy = -363.01673184 energy(sigma->0) = -362.99358967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7051582E+02 (-0.7028412E+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 = 13988.89520924
-Hartree energ DENC = -19506.96343847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78850346
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03958378
eigenvalues EBANDS = -2985.10764636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.49783617 eV
energy without entropy = -433.53741995 energy(sigma->0) = -433.51103077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1583058E+01 (-0.1580461E+01)
number of electron 184.0000033 magnetization
augmentation part 8.2881693 magnetization
Broyden mixing:
rms(total) = 0.42628E+01 rms(broyden)= 0.42603E+01
rms(prec ) = 0.44229E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -19506.96343847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78850346
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03982303
eigenvalues EBANDS = -2986.69094331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08089387 eV
energy without entropy = -435.12071690 energy(sigma->0) = -435.09416821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4599724E+02 (-0.1481391E+02)
number of electron 184.0000032 magnetization
augmentation part 6.3932401 magnetization
Broyden mixing:
rms(total) = 0.20791E+01 rms(broyden)= 0.20784E+01
rms(prec ) = 0.21175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -19935.86753460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.10768937
PAW double counting = 10125.63208664 -9980.14381734
entropy T*S EENTRO = 0.05027918
eigenvalues EBANDS = -2531.99926699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08364890 eV
energy without entropy = -389.13392807 energy(sigma->0) = -389.10040862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3482256E+01 (-0.1300089E+01)
number of electron 184.0000033 magnetization
augmentation part 6.1019762 magnetization
Broyden mixing:
rms(total) = 0.10407E+01 rms(broyden)= 0.10404E+01
rms(prec ) = 0.10660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
1.2900 1.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -20078.56612137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.32537108
PAW double counting = 15021.82542762 -14877.06049623
entropy T*S EENTRO = 0.04431803
eigenvalues EBANDS = -2393.30680688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60139292 eV
energy without entropy = -385.64571095 energy(sigma->0) = -385.61616560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1445553E+01 (-0.2379784E+00)
number of electron 184.0000034 magnetization
augmentation part 6.1962305 magnetization
Broyden mixing:
rms(total) = 0.43423E+00 rms(broyden)= 0.43415E+00
rms(prec ) = 0.45409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4542
2.2267 1.0680 1.0680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -20151.86524597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.33209846
PAW double counting = 17250.68151674 -17106.12820994
entropy T*S EENTRO = 0.04096826
eigenvalues EBANDS = -2322.35388237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15583997 eV
energy without entropy = -384.19680823 energy(sigma->0) = -384.16949606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5541922E+00 (-0.1375110E+00)
number of electron 184.0000034 magnetization
augmentation part 6.1749597 magnetization
Broyden mixing:
rms(total) = 0.12970E+00 rms(broyden)= 0.12954E+00
rms(prec ) = 0.14907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3149
2.3025 1.0352 1.0352 0.8867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -20232.22592973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.34275794
PAW double counting = 18864.98916857 -18720.72991630
entropy T*S EENTRO = 0.03472004
eigenvalues EBANDS = -2245.14936312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60164776 eV
energy without entropy = -383.63636780 energy(sigma->0) = -383.61322111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7593916E-01 (-0.3398748E-01)
number of electron 184.0000033 magnetization
augmentation part 6.1580470 magnetization
Broyden mixing:
rms(total) = 0.97899E-01 rms(broyden)= 0.97730E-01
rms(prec ) = 0.11383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
2.2876 1.1961 0.8799 0.8799 0.6977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -20252.59300444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99148911
PAW double counting = 19001.44277598 -18857.17222800
entropy T*S EENTRO = 0.03991993
eigenvalues EBANDS = -2225.37157602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52570860 eV
energy without entropy = -383.56562853 energy(sigma->0) = -383.53901524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2497147E-01 (-0.4469878E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1585263 magnetization
Broyden mixing:
rms(total) = 0.72964E-01 rms(broyden)= 0.72852E-01
rms(prec ) = 0.89276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1841
2.2595 1.3311 1.0704 1.0704 0.9127 0.4607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -20261.78248242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.15282382
PAW double counting = 19002.26987385 -18857.96215881
entropy T*S EENTRO = 0.04729487
eigenvalues EBANDS = -2216.36300328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50073713 eV
energy without entropy = -383.54803200 energy(sigma->0) = -383.51650209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2153946E-01 (-0.3314082E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1573164 magnetization
Broyden mixing:
rms(total) = 0.83017E-01 rms(broyden)= 0.82809E-01
rms(prec ) = 0.98039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
2.1260 2.1260 1.1181 1.1181 0.7605 0.7605 0.3123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -20275.22901536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39001954
PAW double counting = 18998.76141083 -18854.40667758
entropy T*S EENTRO = 0.05302590
eigenvalues EBANDS = -2203.18487585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47919767 eV
energy without entropy = -383.53222358 energy(sigma->0) = -383.49687298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1722266E-01 (-0.1258789E-01)
number of electron 184.0000034 magnetization
augmentation part 6.1564232 magnetization
Broyden mixing:
rms(total) = 0.70658E-01 rms(broyden)= 0.70379E-01
rms(prec ) = 0.81032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1248
2.2299 2.2299 1.0719 1.0719 0.8731 0.8731 0.4006 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -20291.46062061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65856698
PAW double counting = 18982.83589331 -18838.43316042
entropy T*S EENTRO = 0.05056243
eigenvalues EBANDS = -2187.25013154
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46197502 eV
energy without entropy = -383.51253745 energy(sigma->0) = -383.47882916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.7269338E-02 (-0.1117658E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1542159 magnetization
Broyden mixing:
rms(total) = 0.43190E-01 rms(broyden)= 0.43122E-01
rms(prec ) = 0.53489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1228
2.3896 2.3896 1.1162 1.1162 0.8723 0.7635 0.7635 0.4045 0.2895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -20298.03387494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77624239
PAW double counting = 18984.59734907 -18840.18689222
entropy T*S EENTRO = 0.05092008
eigenvalues EBANDS = -2180.79536492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45470568 eV
energy without entropy = -383.50562576 energy(sigma->0) = -383.47167904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2990457E-02 (-0.1418492E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1520826 magnetization
Broyden mixing:
rms(total) = 0.67134E-01 rms(broyden)= 0.66978E-01
rms(prec ) = 0.76300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1464
2.6575 2.6575 1.0943 1.0943 1.0816 1.0816 0.7421 0.4767 0.2892 0.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -20308.04833831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90867143
PAW double counting = 18965.58548619 -18821.15538821
entropy T*S EENTRO = 0.04879233
eigenvalues EBANDS = -2170.93383441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45769614 eV
energy without entropy = -383.50648847 energy(sigma->0) = -383.47396025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2197536E-02 (-0.3889437E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1509233 magnetization
Broyden mixing:
rms(total) = 0.25166E-01 rms(broyden)= 0.24837E-01
rms(prec ) = 0.31367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1545
3.0591 2.5267 1.1223 1.1223 1.0645 1.0645 0.8972 0.8972 0.3928 0.2765
0.2765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -20317.69729944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02783360
PAW double counting = 18944.76376422 -18800.31544879
entropy T*S EENTRO = 0.05023622
eigenvalues EBANDS = -2161.42149925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45549860 eV
energy without entropy = -383.50573482 energy(sigma->0) = -383.47224401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5995820E-02 (-0.4707312E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1501328 magnetization
Broyden mixing:
rms(total) = 0.16216E-01 rms(broyden)= 0.16148E-01
rms(prec ) = 0.20894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
3.4131 2.5038 1.0121 1.0121 1.1790 1.1790 1.0345 0.8672 0.8672 0.3845
0.2769 0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -20325.00602497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12047131
PAW double counting = 18944.55768740 -18800.10609598
entropy T*S EENTRO = 0.04957550
eigenvalues EBANDS = -2154.21402251
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46149442 eV
energy without entropy = -383.51106992 energy(sigma->0) = -383.47801959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7335006E-02 (-0.2266605E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1494676 magnetization
Broyden mixing:
rms(total) = 0.23235E-01 rms(broyden)= 0.23186E-01
rms(prec ) = 0.27399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
4.3938 2.4866 1.8506 1.1505 1.1505 1.1449 1.1449 0.8488 0.8488 0.8450
0.3820 0.2788 0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -20330.60202429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15944718
PAW double counting = 18933.64950645 -18789.19308428
entropy T*S EENTRO = 0.04852079
eigenvalues EBANDS = -2148.66811012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46882943 eV
energy without entropy = -383.51735022 energy(sigma->0) = -383.48500302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1386328E-01 (-0.4498650E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1498362 magnetization
Broyden mixing:
rms(total) = 0.16477E-01 rms(broyden)= 0.16427E-01
rms(prec ) = 0.18247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3397
5.0996 2.4325 2.3564 1.0567 1.0567 1.1200 1.1200 1.1103 0.8234 0.8234
0.8191 0.3805 0.2788 0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -20340.07329698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21229332
PAW double counting = 18921.55395699 -18777.09450843
entropy T*S EENTRO = 0.04933331
eigenvalues EBANDS = -2139.26738577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48269271 eV
energy without entropy = -383.53202602 energy(sigma->0) = -383.49913715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6057574E-02 (-0.1310314E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1498966 magnetization
Broyden mixing:
rms(total) = 0.64108E-02 rms(broyden)= 0.63514E-02
rms(prec ) = 0.74100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3522
5.4704 2.5176 2.5176 1.1143 1.1143 1.1438 1.1438 1.1208 0.9147 0.9147
0.6861 0.6861 0.3805 0.2788 0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -20342.60942983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22183195
PAW double counting = 18922.07799106 -18777.61890607
entropy T*S EENTRO = 0.04953037
eigenvalues EBANDS = -2136.74668261
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48875028 eV
energy without entropy = -383.53828066 energy(sigma->0) = -383.50526041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5166743E-02 (-0.5720833E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1496013 magnetization
Broyden mixing:
rms(total) = 0.67717E-02 rms(broyden)= 0.67519E-02
rms(prec ) = 0.75844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3640
5.7580 2.5873 2.5873 1.1151 1.1151 1.3159 1.1422 1.1422 0.9071 0.9071
0.8107 0.8107 0.6874 0.3804 0.2788 0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -20343.62652287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22057064
PAW double counting = 18926.88969090 -18782.43138325
entropy T*S EENTRO = 0.04977466
eigenvalues EBANDS = -2135.73296196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49391703 eV
energy without entropy = -383.54369169 energy(sigma->0) = -383.51050858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3690862E-02 (-0.1609190E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1497387 magnetization
Broyden mixing:
rms(total) = 0.52124E-02 rms(broyden)= 0.52111E-02
rms(prec ) = 0.60328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
6.8343 3.1906 2.3705 1.8940 1.1120 1.1120 1.2131 1.2131 1.0081 1.0081
0.8383 0.8383 0.7098 0.7098 0.3804 0.2788 0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -20344.24983638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21344658
PAW double counting = 18930.03830864 -18785.57920308
entropy T*S EENTRO = 0.04977738
eigenvalues EBANDS = -2135.10701587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49760789 eV
energy without entropy = -383.54738527 energy(sigma->0) = -383.51420035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5031074E-02 (-0.3101715E-04)
number of electron 184.0000034 magnetization
augmentation part 6.1495607 magnetization
Broyden mixing:
rms(total) = 0.20029E-02 rms(broyden)= 0.19922E-02
rms(prec ) = 0.23681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4737
7.1702 3.3861 2.2171 2.1571 1.0761 1.0761 1.2472 1.2472 0.9807 0.9807
0.8848 0.8848 0.7967 0.7421 0.7421 0.3804 0.2788 0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -20345.11886193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20552522
PAW double counting = 18934.40657156 -18789.94682474
entropy T*S EENTRO = 0.04957928
eigenvalues EBANDS = -2134.23554320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50263896 eV
energy without entropy = -383.55221824 energy(sigma->0) = -383.51916539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1390052E-02 (-0.4856475E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1494158 magnetization
Broyden mixing:
rms(total) = 0.13408E-02 rms(broyden)= 0.13363E-02
rms(prec ) = 0.16131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5082
7.4971 3.5710 2.3154 2.3154 1.5088 1.1038 1.1038 1.2743 1.0097 1.0097
0.9578 0.9578 0.9157 0.7290 0.7290 0.7197 0.3804 0.2788 0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -20345.28262319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20407823
PAW double counting = 18934.62310244 -18790.16343141
entropy T*S EENTRO = 0.04948948
eigenvalues EBANDS = -2134.07155939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50402901 eV
energy without entropy = -383.55351849 energy(sigma->0) = -383.52052551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1439103E-02 (-0.5049895E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1493623 magnetization
Broyden mixing:
rms(total) = 0.13328E-02 rms(broyden)= 0.13304E-02
rms(prec ) = 0.15252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5455
7.6475 4.1293 2.3386 2.3386 1.5972 1.5972 1.1043 1.1043 1.0774 1.0250
1.0250 0.9275 0.9275 0.8220 0.8220 0.7444 0.7444 0.3804 0.2788 0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -20345.40734698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20132997
PAW double counting = 18933.73653789 -18789.27685887
entropy T*S EENTRO = 0.04942784
eigenvalues EBANDS = -2133.94547281
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50546812 eV
energy without entropy = -383.55489596 energy(sigma->0) = -383.52194406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8474344E-03 (-0.3168495E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1493490 magnetization
Broyden mixing:
rms(total) = 0.58283E-03 rms(broyden)= 0.57985E-03
rms(prec ) = 0.68803E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6237
8.1763 4.8079 2.5986 2.5986 1.7851 1.7851 1.0867 1.0867 1.0003 1.0003
1.1260 1.1260 1.0601 0.8591 0.8591 0.7437 0.7298 0.7298 0.3804 0.2788
0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -20345.48507818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20054862
PAW double counting = 18933.65124171 -18789.19185158
entropy T*S EENTRO = 0.04945996
eigenvalues EBANDS = -2133.86755092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50631555 eV
energy without entropy = -383.55577551 energy(sigma->0) = -383.52280221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4363591E-03 (-0.1915694E-05)
number of electron 184.0000034 magnetization
augmentation part 6.1493986 magnetization
Broyden mixing:
rms(total) = 0.70730E-03 rms(broyden)= 0.70603E-03
rms(prec ) = 0.80087E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5944
8.1994 4.9947 2.5627 2.5627 1.6803 1.6803 1.1046 1.1046 1.2024 1.0423
1.0423 1.0500 1.0500 0.9048 0.9048 0.7934 0.7934 0.7329 0.7329 0.3804
0.2788 0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -20345.52324002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19933803
PAW double counting = 18932.84003964 -18788.38043614
entropy T*S EENTRO = 0.04942025
eigenvalues EBANDS = -2133.82878851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50675191 eV
energy without entropy = -383.55617216 energy(sigma->0) = -383.52322533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6766077E-04 (-0.2593678E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1494079 magnetization
Broyden mixing:
rms(total) = 0.44986E-03 rms(broyden)= 0.44901E-03
rms(prec ) = 0.50819E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6064
8.2734 5.1385 2.5865 2.5865 1.6466 1.6466 1.5182 1.5182 1.0979 1.0979
0.9768 0.9768 1.0785 1.0319 0.9275 0.9275 0.7571 0.7571 0.7327 0.7327
0.3804 0.2788 0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -20345.52899399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19940085
PAW double counting = 18933.06859069 -18788.60908128
entropy T*S EENTRO = 0.04945130
eigenvalues EBANDS = -2133.82310198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50681957 eV
energy without entropy = -383.55627087 energy(sigma->0) = -383.52330334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1010995E-03 (-0.2777772E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1493864 magnetization
Broyden mixing:
rms(total) = 0.27757E-03 rms(broyden)= 0.27602E-03
rms(prec ) = 0.32790E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6342
8.4629 5.5585 2.6988 2.6988 1.9462 1.9462 1.3220 1.3220 1.0963 1.0963
1.1129 1.1129 1.0426 1.0426 0.9074 0.9074 0.8892 0.8325 0.8325 0.7274
0.7274 0.3804 0.2788 0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -20345.53882037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19941821
PAW double counting = 18933.25780792 -18788.79832972
entropy T*S EENTRO = 0.04947585
eigenvalues EBANDS = -2133.81338741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50692067 eV
energy without entropy = -383.55639653 energy(sigma->0) = -383.52341262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8740311E-04 (-0.2260053E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1493852 magnetization
Broyden mixing:
rms(total) = 0.17388E-03 rms(broyden)= 0.17314E-03
rms(prec ) = 0.20004E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6473
8.6090 5.7025 3.1987 2.4464 2.1400 1.5672 1.5672 1.3268 1.3268 1.1119
1.1119 1.1813 1.1813 1.0103 1.0103 0.9200 0.9200 0.8423 0.8079 0.8079
0.7276 0.7276 0.3804 0.2788 0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -20345.55221489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19929645
PAW double counting = 18933.02212226 -18788.56257817
entropy T*S EENTRO = 0.04947286
eigenvalues EBANDS = -2133.80002143
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50700807 eV
energy without entropy = -383.55648093 energy(sigma->0) = -383.52349903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3139515E-04 (-0.1103840E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1494031 magnetization
Broyden mixing:
rms(total) = 0.10442E-03 rms(broyden)= 0.10413E-03
rms(prec ) = 0.12189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7075
8.6922 6.2455 3.7349 2.4822 2.2695 2.2695 1.5839 1.5839 1.1210 1.1210
1.1104 1.1104 1.2318 1.0105 1.0105 1.0817 0.9067 0.9067 0.9245 0.8005
0.8005 0.7295 0.7295 0.3804 0.2788 0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -20345.56003690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19936115
PAW double counting = 18932.86533177 -18788.40574736
entropy T*S EENTRO = 0.04946484
eigenvalues EBANDS = -2133.79232780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50703947 eV
energy without entropy = -383.55650431 energy(sigma->0) = -383.52352775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.3628003E-04 (-0.1166084E-06)
number of electron 184.0000034 magnetization
augmentation part 6.1493989 magnetization
Broyden mixing:
rms(total) = 0.11220E-03 rms(broyden)= 0.11202E-03
rms(prec ) = 0.12342E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7102
8.7873 6.5685 4.1434 2.5513 2.5513 1.6447 1.6447 1.5707 1.1863 1.1863
1.1099 1.1099 1.2397 1.2397 0.9934 0.9934 0.9456 0.9456 0.8807 0.8807
0.8056 0.8056 0.7266 0.7266 0.3804 0.2788 0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -20345.56936501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19945215
PAW double counting = 18933.03002722 -18788.57047702
entropy T*S EENTRO = 0.04946911
eigenvalues EBANDS = -2133.78309703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50707575 eV
energy without entropy = -383.55654486 energy(sigma->0) = -383.52356545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5934788E-05 (-0.4289396E-07)
number of electron 184.0000034 magnetization
augmentation part 6.1493989 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.89520924
-Hartree energ DENC = -20345.57246081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19949355
PAW double counting = 18933.05373410 -18788.59421046
entropy T*S EENTRO = 0.04947106
eigenvalues EBANDS = -2133.78002396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50708168 eV
energy without entropy = -383.55655274 energy(sigma->0) = -383.52357204
--------------------------------------------------------------------------------------------------------
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 -57.5944 2 -57.4151 3 -57.9738 4 -57.6493 5 -57.5734
6 -58.0241 7 -93.0745 8 -93.5256 9 -93.0523 10 -92.7898
11 -92.7767 12 -93.1816 13 -93.5772 14 -93.1414 15 -92.8018
16 -92.8248 17 -79.3739 18 -79.7140 19 -80.4321 20 -80.2552
21 -79.5008 22 -79.8267 23 -80.4896 24 -80.2939 25 -71.9828
26 -72.2257 27 -72.2657 28 -71.9498 29 -72.1857 30 -72.3128
31 -41.7173 32 -41.6247 33 -43.4306 34 -41.2152 35 -41.1694
36 -41.2756 37 -41.7685 38 -41.8016 39 -41.7361 40 -44.7495
41 -44.6928 42 -39.7735 43 -39.7666 44 -39.7092 45 -39.7957
46 -39.7043 47 -39.8186 48 -42.9258 49 -42.9289 50 -42.9182
51 -42.9903 52 -41.7742 53 -41.6836 54 -43.5318 55 -41.3848
56 -41.3269 57 -41.4636 58 -41.8135 59 -41.8458 60 -41.7942
61 -44.8040 62 -44.7531 63 -39.8844 64 -39.8395 65 -39.8159
66 -39.7779 67 -39.7693 68 -39.8005 69 -42.9307 70 -42.9553
71 -43.0411 72 -43.0256
E-fermi : -5.1972 XC(G=0): -1.0369 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0535 2.00000
2 -25.0089 2.00000
3 -24.5107 2.00000
4 -24.4576 2.00000
5 -24.1606 2.00000
6 -24.0608 2.00000
7 -23.6534 2.00000
8 -23.5327 2.00000
9 -20.5231 2.00000
10 -20.5216 2.00000
11 -20.3349 2.00000
12 -20.3304 2.00000
13 -19.5782 2.00000
14 -19.5430 2.00000
15 -17.2957 2.00000
16 -17.2337 2.00000
17 -16.8070 2.00000
18 -16.7065 2.00000
19 -16.4053 2.00000
20 -16.2801 2.00000
21 -13.7161 2.00000
22 -13.5978 2.00000
23 -13.3746 2.00000
24 -13.2417 2.00000
25 -12.8141 2.00000
26 -12.7680 2.00000
27 -12.5588 2.00000
28 -12.5150 2.00000
29 -12.2663 2.00000
30 -12.1572 2.00000
31 -11.7058 2.00000
32 -11.6382 2.00000
33 -11.4374 2.00000
34 -11.3501 2.00000
35 -11.3456 2.00000
36 -11.2955 2.00000
37 -10.5659 2.00000
38 -10.5267 2.00000
39 -10.2418 2.00000
40 -10.1874 2.00000
41 -10.0050 2.00000
42 -9.9332 2.00000
43 -9.8541 2.00000
44 -9.7920 2.00000
45 -9.6589 2.00000
46 -9.6322 2.00000
47 -9.5588 2.00000
48 -9.4976 2.00000
49 -9.4588 2.00000
50 -9.3916 2.00000
51 -9.2825 2.00000
52 -9.1778 2.00000
53 -9.1515 2.00000
54 -9.0958 2.00000
55 -9.0787 2.00000
56 -8.9506 2.00000
57 -8.8000 2.00000
58 -8.7257 2.00000
59 -8.6422 2.00000
60 -8.6415 2.00000
61 -8.4796 2.00000
62 -8.4466 2.00000
63 -8.2325 2.00000
64 -8.1919 2.00000
65 -8.1085 2.00000
66 -8.0837 2.00000
67 -7.9331 2.00000
68 -7.9315 2.00000
69 -7.8475 2.00000
70 -7.8006 2.00000
71 -7.5357 2.00000
72 -7.4753 2.00000
73 -7.4300 2.00000
74 -7.3550 2.00000
75 -7.1902 2.00000
76 -7.0930 2.00000
77 -7.0729 2.00000
78 -7.0332 2.00000
79 -6.8742 2.00000
80 -6.8557 2.00000
81 -6.7674 2.00000
82 -6.7360 2.00000
83 -6.7017 2.00000
84 -6.5727 2.00000
85 -6.1019 2.00000
86 -6.0500 2.00000
87 -5.9608 2.00000
88 -5.9030 2.00001
89 -5.4064 2.05846
90 -5.3892 2.04083
91 -5.3633 1.99478
92 -5.3334 1.90592
93 -0.8305 -0.00000
94 -0.7696 -0.00000
95 -0.3748 -0.00000
96 -0.3354 -0.00000
97 -0.2031 -0.00000
98 -0.1069 -0.00000
99 -0.0596 -0.00000
100 -0.0395 -0.00000
101 0.1441 0.00000
102 0.2420 0.00000
103 0.2870 0.00000
104 0.3333 0.00000
105 0.3771 0.00000
106 0.4076 0.00000
107 0.5132 0.00000
108 0.5234 0.00000
109 0.5467 0.00000
110 0.6031 0.00000
111 0.6363 0.00000
112 0.6614 0.00000
113 0.6749 0.00000
114 0.6988 0.00000
115 0.7503 0.00000
116 0.7667 0.00000
117 0.8035 0.00000
118 0.8151 0.00000
119 0.8318 0.00000
120 0.8454 0.00000
121 0.9079 0.00000
122 0.9221 0.00000
123 0.9235 0.00000
124 1.0425 0.00000
125 1.0510 0.00000
126 1.0814 0.00000
127 1.0970 0.00000
128 1.1125 0.00000
129 1.1495 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 0.003
13.537 18.001 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.311 0.005 -0.002 8.436
-0.004 -0.005 8.447 -0.003 0.005 -18.665 0.005 -0.010
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.003 0.004 0.005 -0.002 8.436 -0.010 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.258 -3.076 0.098 0.202 -0.033 0.015 0.031 -0.006
-3.076 1.331 -0.074 -0.160 0.032 -0.008 -0.018 0.003
0.098 -0.074 1.592 -0.000 -0.004 0.137 -0.003 0.006
0.202 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.033 0.032 -0.004 0.001 1.600 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.003 0.006 -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 5036.18241 3711.15749 5241.54255 607.56268 -447.22186 1361.21654
Hartree 7029.60067 5838.90763 7477.06561 509.56628 -376.61244 1319.16957
E(xc) -723.86773 -724.08825 -723.90326 0.28846 -0.30244 -0.09576
Local -14057.86460-11538.65281-14685.71788 -1109.23628 802.30696 -2682.71291
n-local -65.44074 -62.93338 -64.71472 -0.25427 -0.10073 -1.62983
augment 10.99148 10.20833 10.07466 -0.34602 1.45656 -0.01660
Kinetic 2746.66198 2741.78248 2721.75672 -7.42002 20.57021 3.97698
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9737764 -10.8557615 -11.1335666 0.1608254 0.0962783 -0.0920098
in kB -1.9535484 -1.9325394 -1.9819942 0.0286301 0.0171394 -0.0163796
external PRESSURE = -1.9560274 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
-----------------------------------------------------------------------------------------------
0.943E+02 -.319E+02 -.106E+03 -.932E+02 0.306E+02 0.103E+03 -.106E+01 0.132E+01 0.331E+01 0.634E-04 -.413E-04 0.124E-03
0.538E+02 0.182E+03 0.265E+02 -.534E+02 -.179E+03 -.262E+02 -.341E+00 -.309E+01 -.296E+00 0.127E-03 -.226E-04 0.680E-04
0.151E+03 0.112E+03 0.246E+02 -.149E+03 -.110E+03 -.243E+02 -.166E+01 -.254E+01 -.259E+00 0.166E-04 0.164E-04 0.318E-04
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0.828E+02 -.547E+02 -.902E+02 -.799E+02 0.542E+02 0.891E+02 -.290E+01 0.518E+00 0.114E+01 -.135E-03 0.134E-03 -.705E-04
0.550E+02 -.148E+03 -.634E+02 -.527E+02 0.146E+03 0.622E+02 -.223E+01 0.166E+01 0.122E+01 -.382E-04 -.293E-04 0.607E-04
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0.565E+02 0.969E+02 0.864E+02 -.584E+02 -.972E+02 -.881E+02 0.176E+01 0.424E+00 0.155E+01 0.354E-03 -.521E-03 -.333E-03
0.811E+02 0.109E+03 -.994E+02 -.824E+02 -.109E+03 0.101E+03 0.146E+01 0.224E+00 -.167E+01 -.904E-03 -.345E-03 -.148E-02
-.903E+02 -.621E+02 0.261E+03 0.126E+03 0.583E+02 -.271E+03 -.357E+02 0.372E+01 0.105E+02 0.105E-03 -.101E-03 0.711E-04
0.688E+02 -.556E+02 -.102E+03 -.756E+02 0.524E+02 0.119E+03 0.673E+01 0.316E+01 -.173E+02 0.369E-03 -.204E-03 0.398E-03
0.602E+02 -.110E+03 0.243E+03 -.264E+02 0.101E+03 -.242E+03 -.338E+02 0.927E+01 -.127E+01 0.708E-04 -.107E-03 -.383E-04
0.228E+03 -.228E+03 -.531E+02 -.213E+03 0.262E+03 0.450E+02 -.159E+02 -.333E+02 0.811E+01 0.316E-04 -.976E-04 0.179E-03
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0.926E+02 0.421E+02 -.201E+03 -.915E+02 -.577E+02 0.204E+03 -.107E+01 0.156E+02 -.344E+01 0.310E-05 -.365E-04 -.688E-04
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-.332E+02 0.125E+03 0.589E+00 0.324E+02 -.126E+03 -.272E+00 0.876E+00 0.712E+00 -.280E+00 -.419E-04 -.471E-03 -.124E-02
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0.430E+02 0.277E+02 -.719E+02 -.446E+02 -.304E+02 0.761E+02 0.162E+01 0.271E+01 -.421E+01 0.168E-04 0.298E-05 0.346E-04
0.790E+01 -.739E+02 -.424E+02 -.677E+01 0.787E+02 0.442E+02 -.116E+01 -.485E+01 -.176E+01 0.147E-04 -.210E-04 0.352E-04
0.441E+02 -.478E+02 0.774E+02 -.502E+02 0.513E+02 -.813E+02 0.608E+01 -.349E+01 0.396E+01 0.133E-04 -.970E-05 -.101E-04
0.257E+02 0.633E+02 -.494E+02 -.264E+02 -.657E+02 0.543E+02 0.724E+00 0.234E+01 -.480E+01 0.389E-04 0.242E-05 0.204E-04
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0.559E+02 0.404E+02 -.475E+02 -.582E+02 -.422E+02 0.520E+02 0.229E+01 0.178E+01 -.450E+01 -.123E-05 0.330E-05 0.367E-04
0.222E+01 0.677E+02 0.276E+02 0.102E+01 -.716E+02 -.293E+02 -.325E+01 0.393E+01 0.175E+01 0.219E-04 -.950E-05 -.468E-05
0.635E+02 -.609E+02 0.926E+02 -.681E+02 0.650E+02 -.981E+02 0.457E+01 -.407E+01 0.559E+01 0.379E-05 -.936E-05 -.265E-04
0.112E+03 0.568E+00 -.446E+02 -.120E+03 -.245E+01 0.479E+02 0.736E+01 0.189E+01 -.332E+01 0.118E-05 -.146E-04 0.361E-04
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0.707E+01 -.626E+02 -.271E+02 -.715E+01 0.651E+02 0.290E+02 0.648E-01 -.246E+01 -.191E+01 0.684E-05 -.841E-04 0.332E-04
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-.804E+01 0.228E+02 0.557E+02 0.814E+01 -.235E+02 -.587E+02 -.122E+00 0.738E+00 0.301E+01 -.581E-04 -.181E-04 0.214E-04
0.251E+02 0.597E+02 -.134E+01 -.270E+02 -.617E+02 0.818E-01 0.194E+01 0.204E+01 0.126E+01 0.368E-04 0.814E-04 0.334E-04
-.179E+02 0.436E+02 -.310E+02 0.204E+02 -.451E+02 0.322E+02 -.247E+01 0.148E+01 -.123E+01 -.931E-04 0.714E-04 -.442E-04
0.853E+02 -.191E+02 -.255E+02 -.921E+02 0.214E+02 0.243E+02 0.674E+01 -.225E+01 0.117E+01 0.162E-03 -.469E-04 0.124E-04
-.188E+02 -.439E+02 -.779E+02 0.221E+02 0.482E+02 0.826E+02 -.332E+01 -.427E+01 -.469E+01 -.813E-04 -.921E-04 -.132E-03
-.441E+02 -.386E+02 0.673E+02 0.489E+02 0.407E+02 -.722E+02 -.484E+01 -.217E+01 0.486E+01 0.257E-04 0.132E-04 -.847E-04
-.316E+01 -.547E+02 -.594E+02 0.425E+01 0.580E+02 0.658E+02 -.111E+01 -.328E+01 -.634E+01 -.552E-04 0.182E-04 0.862E-04
-.201E+02 -.101E+02 -.856E+02 0.196E+02 0.102E+02 0.909E+02 0.540E+00 -.873E-01 -.524E+01 -.755E-05 0.418E-04 -.402E-05
-.932E+02 0.159E+02 -.753E+01 0.981E+02 -.177E+02 0.667E+01 -.491E+01 0.178E+01 0.856E+00 -.397E-05 0.171E-04 -.284E-04
-.365E+02 -.617E+02 0.747E+02 0.395E+02 0.685E+02 -.776E+02 -.307E+01 -.680E+01 0.294E+01 -.954E-05 -.224E-04 -.326E-04
0.157E+02 -.407E+01 -.807E+02 -.158E+02 0.312E+01 0.860E+02 0.905E-01 0.948E+00 -.530E+01 -.581E-04 0.618E-04 -.143E-04
0.442E+02 0.256E+02 0.637E+01 -.474E+02 -.293E+02 -.871E+01 0.320E+01 0.369E+01 0.235E+01 -.407E-04 0.171E-04 -.181E-04
0.417E+02 -.639E+02 -.936E+01 -.439E+02 0.687E+02 0.852E+01 0.217E+01 -.479E+01 0.842E+00 -.329E-04 0.151E-04 0.214E-05
0.113E+02 -.816E+02 0.141E+02 -.115E+02 0.865E+02 -.162E+02 0.166E+00 -.492E+01 0.215E+01 -.104E-04 -.191E-04 0.128E-04
0.449E+01 -.352E+02 -.734E+02 -.425E+01 0.357E+02 0.787E+02 -.223E+00 -.565E+00 -.532E+01 -.121E-04 -.223E-05 0.392E-04
0.624E+02 -.143E+02 -.448E+00 -.671E+02 0.120E+02 -.653E+00 0.474E+01 0.232E+01 0.110E+01 -.185E-04 -.807E-05 0.931E-05
-.355E+02 -.884E+02 0.867E+02 0.376E+02 0.946E+02 -.917E+02 -.207E+01 -.624E+01 0.504E+01 0.292E-05 -.140E-04 -.381E-04
-.372E+02 -.898E+02 -.717E+02 0.375E+02 0.958E+02 0.775E+02 -.367E+00 -.603E+01 -.577E+01 -.107E-04 -.218E-04 0.894E-05
-.457E+02 0.149E+02 0.511E+02 0.465E+02 -.150E+02 -.540E+02 -.706E+00 0.157E+00 0.296E+01 -.496E-05 -.561E-04 -.540E-04
-.707E+02 0.255E+02 -.192E+02 0.731E+02 -.263E+02 0.208E+02 -.243E+01 0.839E+00 -.171E+01 0.821E-04 -.251E-04 -.155E-03
0.380E+02 0.427E+02 -.421E+00 -.406E+02 -.441E+02 0.140E+01 0.263E+01 0.131E+01 -.976E+00 0.406E-04 -.395E-04 -.817E-04
0.763E+01 0.744E+00 0.517E+02 -.816E+01 0.101E+01 -.541E+02 0.551E+00 -.178E+01 0.247E+01 0.339E-04 -.871E-04 -.191E-05
0.385E+02 -.299E+01 -.272E+02 -.408E+02 0.499E+01 0.274E+02 0.232E+01 -.200E+01 -.249E+00 -.217E-03 0.486E-04 -.165E-03
0.188E+02 0.565E+02 -.249E+02 -.198E+02 -.593E+02 0.253E+02 0.107E+01 0.285E+01 -.423E+00 -.128E-03 -.153E-03 -.192E-03
-.265E+02 -.580E+02 -.555E+02 0.277E+02 0.649E+02 0.572E+02 -.121E+01 -.687E+01 -.174E+01 0.126E-03 0.680E-03 0.107E-03
-.749E+02 0.572E+02 -.457E+02 0.806E+02 -.614E+02 0.474E+02 -.567E+01 0.418E+01 -.161E+01 0.567E-03 -.404E-03 0.688E-04
-.701E+02 0.112E+02 0.645E+02 0.753E+02 -.964E+01 -.694E+02 -.520E+01 -.157E+01 0.477E+01 -.261E-03 -.684E-04 0.219E-03
-.344E+02 0.829E+02 -.329E+02 0.364E+02 -.882E+02 0.372E+02 -.193E+01 0.537E+01 -.429E+01 -.112E-03 0.265E-03 -.241E-03
-----------------------------------------------------------------------------------------------
0.388E+02 -.600E+02 -.336E+02 0.284E-13 0.213E-12 -.647E-12 -.389E+02 0.600E+02 0.336E+02 -.755E-03 -.222E-02 -.470E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15378 10.57889 4.64489 0.027369 -0.021302 0.001765
7.71013 7.97086 3.92117 -0.009098 -0.029418 0.005401
3.80318 9.14899 3.16818 -0.000930 0.008542 0.001186
19.65609 12.74585 7.53931 0.020247 0.010554 0.012281
16.76203 11.58803 7.57875 0.006607 -0.011556 -0.009949
18.15321 15.48913 7.54276 -0.003274 -0.008759 -0.015510
7.76921 9.83394 4.02368 0.072890 -0.021485 -0.025329
4.75009 10.74315 3.43342 0.010161 -0.016413 0.011762
10.51841 10.82287 5.16561 -0.003848 -0.074537 -0.009812
13.18823 9.52185 5.16490 0.019712 0.042773 0.053586
10.95371 8.47880 7.03203 -0.047975 -0.011430 -0.050715
18.47052 11.46617 6.83146 -0.002361 0.058177 -0.023839
19.57920 14.47814 6.86851 -0.008725 0.034173 -0.030846
19.38169 8.41617 6.77466 0.063119 -0.027525 -0.086357
17.43933 6.38651 5.71286 -0.147747 0.056426 -0.125015
17.27604 7.29763 8.62693 0.127873 -0.033907 0.241320
8.14488 10.48020 2.54889 0.029035 0.005469 -0.000241
8.97763 10.23862 5.08101 -0.080615 0.003104 -0.015853
5.47937 11.25368 2.01519 -0.018038 0.045204 -0.036008
3.69357 11.96466 3.84829 -0.031055 0.006233 0.004847
18.38036 11.63588 5.18680 0.006272 0.004751 0.023308
19.07160 9.97520 7.18902 -0.019942 -0.013487 0.017931
19.45173 14.25941 5.21040 -0.001199 0.031918 0.006490
21.00465 15.31309 7.09549 0.006848 -0.058080 -0.048013
11.56254 9.56601 5.78973 -0.036467 -0.025758 0.030221
10.06879 9.22542 8.31153 0.056428 0.030691 0.024899
13.84799 11.11531 5.25525 0.056285 0.026722 -0.075411
18.02407 7.36844 7.03898 0.009431 0.037481 0.034730
18.34292 7.68066 9.93012 -0.177096 0.028973 -0.111930
18.47012 5.12687 5.13948 0.004097 -0.087041 0.095847
5.80616 10.00593 5.52130 -0.005222 0.014757 0.026689
6.39376 11.59551 5.00363 -0.019296 0.006397 0.009482
7.38883 10.89863 2.08732 -0.018264 -0.013615 0.010135
7.55370 7.50305 4.90403 -0.013948 0.010575 0.029222
8.66065 7.58657 3.52104 0.005797 0.013745 -0.014417
6.90727 7.63332 3.24833 -0.005898 -0.005540 -0.010140
3.01032 9.27803 2.41470 0.006930 -0.010816 0.011881
3.33394 8.79623 4.10036 -0.001771 -0.002948 -0.011936
4.47514 8.35204 2.81419 -0.014301 0.006628 0.004953
4.92390 11.72471 1.37316 0.014992 -0.014876 0.016757
2.84039 11.71429 4.23470 0.015892 0.005172 -0.008608
11.01057 11.22385 3.82173 0.024885 0.021319 -0.050986
10.48221 11.99598 6.07979 -0.008201 0.051098 0.048439
13.90786 8.47534 5.95329 0.017090 -0.026488 0.009464
13.25115 9.17329 3.71725 -0.012847 -0.016855 -0.056073
10.01165 7.49642 6.42267 0.004751 -0.006458 -0.002364
12.13726 7.78978 7.61598 0.008593 0.012710 0.014848
9.12239 9.55565 8.13936 -0.034855 -0.008953 -0.022220
10.54257 9.84421 8.96684 0.001445 -0.012463 -0.002051
14.54190 11.41616 4.57368 -0.012621 -0.026393 -0.021524
14.01324 11.56815 6.14960 -0.016455 0.008728 0.073512
19.53457 12.77361 8.63535 0.007499 0.009626 0.021421
20.68064 12.37908 7.35019 0.001719 -0.012496 -0.006034
18.76329 12.47482 4.85216 -0.018854 -0.019829 0.023741
16.75472 11.39866 8.66244 0.031351 -0.004546 -0.004153
16.11221 10.84054 7.10014 -0.038530 -0.019007 0.009914
16.32181 12.58149 7.40230 -0.000451 0.008808 -0.003634
18.13085 16.49613 7.09759 0.004095 -0.002268 0.012567
18.21381 15.60144 8.63721 0.009610 0.003168 -0.019566
17.19057 15.00705 7.31549 -0.006013 -0.003908 0.002355
19.69606 15.00617 4.63984 -0.007145 -0.025861 0.023690
21.01843 16.00636 7.77049 0.000210 0.054005 0.051456
19.72342 8.31370 5.31818 -0.000216 0.005621 0.067788
20.55817 8.00890 7.59676 -0.010613 -0.000151 -0.010520
16.17998 5.75779 6.20709 0.012201 -0.004967 0.005837
17.18835 7.24830 4.51978 0.020532 -0.022496 0.038063
16.15627 8.27897 8.74150 0.002665 -0.005935 -0.036277
16.77081 5.90351 8.81703 0.016147 0.048204 -0.031875
18.52359 8.65308 10.16594 0.012781 -0.021286 0.003571
19.14628 7.09842 10.14535 0.054446 -0.021573 0.001025
19.21064 5.35112 4.48149 0.058679 0.006864 -0.056037
18.75592 4.36941 5.75853 -0.014815 0.031808 -0.049137
-----------------------------------------------------------------------------------
total drift: -0.025725 -0.019881 0.025253
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5070816848 eV
energy without entropy= -383.5565527404 energy(sigma->0) = -383.52357204
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.177
2 0.672 1.505 0.017 2.195
3 0.671 1.504 0.017 2.192
4 0.672 1.494 0.013 2.179
5 0.672 1.505 0.017 2.195
6 0.671 1.504 0.017 2.192
7 0.667 0.959 0.333 1.958
8 0.672 0.959 0.318 1.949
9 0.678 0.963 0.267 1.908
10 0.679 0.986 0.239 1.904
11 0.679 0.981 0.234 1.894
12 0.666 0.960 0.336 1.962
13 0.672 0.958 0.317 1.948
14 0.673 0.965 0.275 1.913
15 0.679 0.983 0.238 1.899
16 0.679 0.977 0.235 1.891
17 1.243 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.952 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.974 2.194 0.006 3.174
26 0.964 2.233 0.014 3.211
27 0.964 2.236 0.014 3.213
28 0.975 2.198 0.006 3.179
29 0.960 2.240 0.014 3.214
30 0.965 2.233 0.014 3.212
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 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.162
63 0.151 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 0.151 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.166
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 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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): 702.269
User time (sec): 629.609
System time (sec): 72.660
Elapsed time (sec): 704.593
Maximum memory used (kb): 1305348.
Average memory used (kb): N/A
Minor page faults: 371194
Major page faults: 0
Voluntary context switches: 13113