./iterations/neb0_image06_iter34_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
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 02:57:01
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 0.367 0.571 0.412- 31 1.10 32 1.10 8 1.86 7 1.87
2 0.363 0.459 0.557- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.458 0.499 0.393- 37 1.09 39 1.10 38 1.10 8 1.87
4 0.625 0.622 0.351- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.591 0.527 0.503- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.636 0.727 0.505- 59 1.10 60 1.10 58 1.10 13 1.87
7 0.344 0.545 0.523- 18 1.65 17 1.66 1 1.87 2 1.87
8 0.429 0.581 0.408- 20 1.67 19 1.69 1 1.86 3 1.87
9 0.239 0.547 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.197 0.461 0.699- 45 1.49 44 1.49 27 1.73 25 1.76
11 0.220 0.402 0.516- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.581 0.560 0.388- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.618 0.710 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.574 0.435 0.249- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.543 0.300 0.315- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.641 0.331 0.317- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.358 0.601 0.599- 33 0.98 7 1.66
18 0.289 0.543 0.516- 9 1.64 7 1.65
19 0.442 0.616 0.507- 40 0.97 8 1.69
20 0.441 0.633 0.326- 41 0.97 8 1.67
21 0.533 0.601 0.383- 54 0.99 12 1.67
22 0.581 0.495 0.321- 12 1.64 14 1.64
23 0.563 0.726 0.376- 61 0.97 13 1.68
24 0.645 0.760 0.317- 62 0.97 13 1.66
25 0.219 0.469 0.591- 9 1.75 10 1.76 11 1.76
26 0.214 0.423 0.405- 48 1.02 49 1.02 11 1.72
27 0.147 0.500 0.719- 50 1.02 51 1.02 10 1.73
28 0.587 0.356 0.292- 14 1.73 16 1.76 15 1.76
29 0.682 0.377 0.265- 70 1.02 69 1.02 16 1.72
30 0.519 0.257 0.228- 72 1.02 71 1.02 15 1.72
31 0.358 0.535 0.360- 1 1.10
32 0.352 0.620 0.395- 1 1.10
33 0.387 0.620 0.589- 17 0.98
34 0.355 0.421 0.508- 2 1.10
35 0.348 0.445 0.621- 2 1.10
36 0.400 0.458 0.567- 2 1.10
37 0.494 0.507 0.391- 3 1.09
38 0.449 0.474 0.330- 3 1.10
39 0.451 0.463 0.448- 3 1.10
40 0.473 0.629 0.513- 19 0.97
41 0.472 0.632 0.309- 20 0.97
42 0.237 0.592 0.637- 9 1.49
43 0.210 0.575 0.485- 9 1.49
44 0.190 0.388 0.713- 10 1.49
45 0.229 0.490 0.765- 10 1.49
46 0.263 0.365 0.522- 11 1.49
47 0.182 0.357 0.543- 11 1.49
48 0.241 0.437 0.370- 26 1.02
49 0.186 0.446 0.383- 26 1.02
50 0.146 0.550 0.734- 27 1.02
51 0.119 0.486 0.685- 27 1.02
52 0.658 0.604 0.369- 4 1.10
53 0.623 0.622 0.277- 4 1.11
54 0.538 0.650 0.379- 21 0.99
55 0.623 0.500 0.507- 5 1.10
56 0.565 0.492 0.523- 5 1.10
57 0.592 0.568 0.553- 5 1.10
58 0.630 0.780 0.523- 6 1.10
59 0.671 0.716 0.514- 6 1.10
60 0.617 0.696 0.552- 6 1.10
61 0.552 0.771 0.373- 23 0.97
62 0.663 0.795 0.343- 24 0.97
63 0.527 0.432 0.220- 14 1.49
64 0.604 0.450 0.171- 14 1.49
65 0.563 0.249 0.376- 15 1.49
66 0.506 0.338 0.358- 15 1.49
67 0.651 0.337 0.414- 16 1.49
68 0.645 0.259 0.289- 16 1.49
69 0.696 0.418 0.296- 29 1.02
70 0.685 0.380 0.198- 29 1.02
71 0.497 0.280 0.187- 30 1.02
72 0.537 0.221 0.194- 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)
0.367264930 0.571075720 0.412452760
0.363352620 0.459338480 0.557441510
0.458014300 0.498627510 0.393129510
0.624611180 0.621731050 0.350709420
0.591324740 0.527047920 0.503295580
0.635563230 0.727032090 0.504828940
0.344357120 0.544529300 0.522839280
0.428843350 0.580684440 0.407990850
0.239107660 0.547437830 0.556888820
0.197075230 0.461007170 0.698615820
0.219998150 0.401576370 0.515977940
0.581360520 0.560027630 0.388496400
0.618007590 0.710093670 0.387464940
0.574271940 0.434513870 0.248648430
0.543097620 0.299840420 0.314808370
0.641299580 0.330816800 0.316712150
0.357582660 0.601375480 0.598695630
0.289460130 0.542737120 0.515629370
0.442087200 0.616267290 0.506537720
0.441008880 0.633354390 0.325500800
0.533170500 0.601383650 0.383456330
0.580582230 0.495467890 0.321061090
0.563119630 0.725573260 0.376086150
0.645200380 0.759713850 0.317399850
0.219470370 0.469284130 0.591092220
0.213900020 0.422559060 0.405444660
0.146604840 0.499972510 0.718922590
0.586740200 0.356313670 0.291598880
0.682260810 0.377079180 0.265410540
0.519341850 0.256728660 0.227733580
0.357798710 0.535335170 0.359737950
0.352182620 0.619715580 0.395029110
0.387470930 0.619590270 0.588964990
0.354712950 0.420747510 0.508091810
0.347635160 0.445497050 0.621091240
0.399665700 0.458096160 0.567419400
0.493953530 0.507428110 0.390506280
0.448608680 0.474437320 0.330069210
0.451475800 0.463370520 0.447720910
0.473079290 0.629450010 0.513165990
0.472390400 0.631813840 0.308965160
0.237419710 0.591626820 0.637130670
0.210211450 0.575497760 0.485281440
0.190382440 0.387934910 0.712901460
0.228611470 0.490211850 0.764656080
0.263253120 0.364980020 0.521858510
0.182372120 0.357041940 0.542667030
0.240931580 0.437475950 0.369661640
0.185961870 0.446265240 0.383481170
0.145833350 0.549632210 0.733692570
0.118589210 0.486225880 0.685264250
0.658215190 0.603938350 0.368779090
0.622762090 0.622283670 0.277082800
0.538035260 0.650429270 0.379368360
0.623257220 0.500039300 0.507192200
0.564807700 0.491909290 0.522787890
0.591940060 0.567566710 0.552929050
0.630252770 0.779806710 0.522883910
0.671130490 0.715578100 0.514120430
0.616533690 0.696425410 0.552460520
0.551983900 0.771028330 0.372867180
0.663114560 0.795335560 0.342527360
0.526666230 0.432250270 0.219629860
0.603511040 0.450295600 0.170959760
0.563079440 0.249088600 0.376013100
0.506294930 0.337824870 0.358095910
0.650639920 0.336851980 0.414209880
0.645215520 0.259389060 0.288506810
0.695808310 0.417657560 0.295770680
0.685368460 0.379845490 0.198101730
0.496968170 0.279711910 0.187012830
0.536717890 0.221115650 0.194025240
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)
0.36726493 0.57107572 0.41245276
0.36335262 0.45933848 0.55744151
0.45801430 0.49862751 0.39312951
0.62461118 0.62173105 0.35070942
0.59132474 0.52704792 0.50329558
0.63556323 0.72703209 0.50482894
0.34435712 0.54452930 0.52283928
0.42884335 0.58068444 0.40799085
0.23910766 0.54743783 0.55688882
0.19707523 0.46100717 0.69861582
0.21999815 0.40157637 0.51597794
0.58136052 0.56002763 0.38849640
0.61800759 0.71009367 0.38746494
0.57427194 0.43451387 0.24864843
0.54309762 0.29984042 0.31480837
0.64129958 0.33081680 0.31671215
0.35758266 0.60137548 0.59869563
0.28946013 0.54273712 0.51562937
0.44208720 0.61626729 0.50653772
0.44100888 0.63335439 0.32550080
0.53317050 0.60138365 0.38345633
0.58058223 0.49546789 0.32106109
0.56311963 0.72557326 0.37608615
0.64520038 0.75971385 0.31739985
0.21947037 0.46928413 0.59109222
0.21390002 0.42255906 0.40544466
0.14660484 0.49997251 0.71892259
0.58674020 0.35631367 0.29159888
0.68226081 0.37707918 0.26541054
0.51934185 0.25672866 0.22773358
0.35779871 0.53533517 0.35973795
0.35218262 0.61971558 0.39502911
0.38747093 0.61959027 0.58896499
0.35471295 0.42074751 0.50809181
0.34763516 0.44549705 0.62109124
0.39966570 0.45809616 0.56741940
0.49395353 0.50742811 0.39050628
0.44860868 0.47443732 0.33006921
0.45147580 0.46337052 0.44772091
0.47307929 0.62945001 0.51316599
0.47239040 0.63181384 0.30896516
0.23741971 0.59162682 0.63713067
0.21021145 0.57549776 0.48528144
0.19038244 0.38793491 0.71290146
0.22861147 0.49021185 0.76465608
0.26325312 0.36498002 0.52185851
0.18237212 0.35704194 0.54266703
0.24093158 0.43747595 0.36966164
0.18596187 0.44626524 0.38348117
0.14583335 0.54963221 0.73369257
0.11858921 0.48622588 0.68526425
0.65821519 0.60393835 0.36877909
0.62276209 0.62228367 0.27708280
0.53803526 0.65042927 0.37936836
0.62325722 0.50003930 0.50719220
0.56480770 0.49190929 0.52278789
0.59194006 0.56756671 0.55292905
0.63025277 0.77980671 0.52288391
0.67113049 0.71557810 0.51412043
0.61653369 0.69642541 0.55246052
0.55198390 0.77102833 0.37286718
0.66311456 0.79533556 0.34252736
0.52666623 0.43225027 0.21962986
0.60351104 0.45029560 0.17095976
0.56307944 0.24908860 0.37601310
0.50629493 0.33782487 0.35809591
0.65063992 0.33685198 0.41420988
0.64521552 0.25938906 0.28850681
0.69580831 0.41765756 0.29577068
0.68536846 0.37984549 0.19810173
0.49696817 0.27971191 0.18701283
0.53671789 0.22111565 0.19402524
position of ions in cartesian coordinates (Angst):
11.01794790 11.42151440 6.18679140
10.90057860 9.18676960 8.36162265
13.74042900 9.97255020 5.89694265
18.73833540 12.43462100 5.26064130
17.73974220 10.54095840 7.54943370
19.06689690 14.54064180 7.57243410
10.33071360 10.89058600 7.84258920
12.86530050 11.61368880 6.11986275
7.17322980 10.94875660 8.35333230
5.91225690 9.22014340 10.47923730
6.59994450 8.03152740 7.73966910
17.44081560 11.20055260 5.82744600
18.54022770 14.20187340 5.81197410
17.22815820 8.69027740 3.72972645
16.29292860 5.99680840 4.72212555
19.23898740 6.61633600 4.75068225
10.72747980 12.02750960 8.98043445
8.68380390 10.85474240 7.73444055
13.26261600 12.32534580 7.59806580
13.23026640 12.66708780 4.88251200
15.99511500 12.02767300 5.75184495
17.41746690 9.90935780 4.81591635
16.89358890 14.51146520 5.64129225
19.35601140 15.19427700 4.76099775
6.58411110 9.38568260 8.86638330
6.41700060 8.45118120 6.08166990
4.39814520 9.99945020 10.78383885
17.60220600 7.12627340 4.37398320
20.46782430 7.54158360 3.98115810
15.58025550 5.13457320 3.41600370
10.73396130 10.70670340 5.39606925
10.56547860 12.39431160 5.92543665
11.62412790 12.39180540 8.83447485
10.64138850 8.41495020 7.62137715
10.42905480 8.90994100 9.31636860
11.98997100 9.16192320 8.51129100
14.81860590 10.14856220 5.85759420
13.45826040 9.48874640 4.95103815
13.54427400 9.26741040 6.71581365
14.19237870 12.58900020 7.69748985
14.17171200 12.63627680 4.63447740
7.12259130 11.83253640 9.55696005
6.30634350 11.50995520 7.27922160
5.71147320 7.75869820 10.69352190
6.85834410 9.80423700 11.46984120
7.89759360 7.29960040 7.82787765
5.47116360 7.14083880 8.14000545
7.22794740 8.74951900 5.54492460
5.57885610 8.92530480 5.75221755
4.37500050 10.99264420 11.00538855
3.55767630 9.72451760 10.27896375
19.74645570 12.07876700 5.53168635
18.68286270 12.44567340 4.15624200
16.14105780 13.00858540 5.69052540
18.69771660 10.00078600 7.60788300
16.94423100 9.83818580 7.84181835
17.75820180 11.35133420 8.29393575
18.90758310 15.59613420 7.84325865
20.13391470 14.31156200 7.71180645
18.49601070 13.92850820 8.28690780
16.55951700 15.42056660 5.59300770
19.89343680 15.90671120 5.13791040
15.79998690 8.64500540 3.29444790
18.10533120 9.00591200 2.56439640
16.89238320 4.98177200 5.64019650
15.18884790 6.75649740 5.37143865
19.51919760 6.73703960 6.21314820
19.35646560 5.18778120 4.32760215
20.87424930 8.35315120 4.43656020
20.56105380 7.59690980 2.97152595
14.90904510 5.59423820 2.80519245
16.10153670 4.42231300 2.91037860
--------------------------------------------------------------------------------------------------------
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 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 2383
Maximum index for augmentation-charges 4246 (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) : 0.1627967E+04 (-0.4227715E+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 = 16313.45657897
-Hartree energ DENC = -21829.64341092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26048760
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00536849
eigenvalues EBANDS = -925.96175878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1627.96721755 eV
energy without entropy = 1627.96184906 energy(sigma->0) = 1627.96542805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1324671E+04 (-0.1246323E+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 = 16313.45657897
-Hartree energ DENC = -21829.64341092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26048760
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.04972808
eigenvalues EBANDS = -2250.57788837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.29599139 eV
energy without entropy = 303.34571947 energy(sigma->0) = 303.31256742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6551473E+03 (-0.6487384E+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 = 16313.45657897
-Hartree energ DENC = -21829.64341092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26048760
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02217429
eigenvalues EBANDS = -2905.79709991
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -351.85131778 eV
energy without entropy = -351.87349207 energy(sigma->0) = -351.85870921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8104375E+02 (-0.8069379E+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 = 16313.45657897
-Hartree energ DENC = -21829.64341092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26048760
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03416276
eigenvalues EBANDS = -2986.85283940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.89506880 eV
energy without entropy = -432.92923156 energy(sigma->0) = -432.90645639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1921086E+01 (-0.1917247E+01)
number of electron 184.0000097 magnetization
augmentation part 8.2869403 magnetization
Broyden mixing:
rms(total) = 0.42577E+01 rms(broyden)= 0.42552E+01
rms(prec ) = 0.44171E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -21829.64341092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26048760
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03436440
eigenvalues EBANDS = -2988.77412679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81615455 eV
energy without entropy = -434.85051895 energy(sigma->0) = -434.82760935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4576704E+02 (-0.1482468E+02)
number of electron 184.0000083 magnetization
augmentation part 6.4104454 magnetization
Broyden mixing:
rms(total) = 0.20787E+01 rms(broyden)= 0.20779E+01
rms(prec ) = 0.21165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1546
1.1546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22254.15571807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.48137249
PAW double counting = 10127.04671999 -9981.55023737
entropy T*S EENTRO = 0.04289343
eigenvalues EBANDS = -2538.61242569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04911066 eV
energy without entropy = -389.09200409 energy(sigma->0) = -389.06340847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3476869E+01 (-0.1257886E+01)
number of electron 184.0000083 magnetization
augmentation part 6.1132619 magnetization
Broyden mixing:
rms(total) = 0.10349E+01 rms(broyden)= 0.10346E+01
rms(prec ) = 0.10599E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2914
1.2914 1.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22395.54375872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.71475937
PAW double counting = 15058.33791715 -14913.59060830
entropy T*S EENTRO = 0.04876324
eigenvalues EBANDS = -2401.23759928
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57224198 eV
energy without entropy = -385.62100522 energy(sigma->0) = -385.58849639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1413334E+01 (-0.2452230E+00)
number of electron 184.0000084 magnetization
augmentation part 6.2104645 magnetization
Broyden mixing:
rms(total) = 0.42291E+00 rms(broyden)= 0.42286E+00
rms(prec ) = 0.44168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4828
2.2924 1.0780 1.0780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22466.85155811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.64920612
PAW double counting = 17261.45733052 -17116.92926266
entropy T*S EENTRO = 0.02416471
eigenvalues EBANDS = -2332.20707345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15890830 eV
energy without entropy = -384.18307301 energy(sigma->0) = -384.16696320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5745948E+00 (-0.6789405E-01)
number of electron 184.0000083 magnetization
augmentation part 6.1799815 magnetization
Broyden mixing:
rms(total) = 0.95951E-01 rms(broyden)= 0.95840E-01
rms(prec ) = 0.11578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3714
2.3031 1.1746 1.0039 1.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22550.57606621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.89560340
PAW double counting = 18960.30771618 -18816.09586071
entropy T*S EENTRO = 0.03174738
eigenvalues EBANDS = -2251.84573811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58431350 eV
energy without entropy = -383.61606088 energy(sigma->0) = -383.59489596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.4578004E-01 (-0.1746950E-01)
number of electron 184.0000082 magnetization
augmentation part 6.1678985 magnetization
Broyden mixing:
rms(total) = 0.74800E-01 rms(broyden)= 0.74692E-01
rms(prec ) = 0.91411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
2.2412 1.4701 1.0413 1.0413 0.6532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22570.05693364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39038087
PAW double counting = 19015.44659130 -18871.19154361
entropy T*S EENTRO = 0.03321968
eigenvalues EBANDS = -2232.85853262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53853346 eV
energy without entropy = -383.57175314 energy(sigma->0) = -383.54960669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2840572E-01 (-0.3000928E-02)
number of electron 184.0000082 magnetization
augmentation part 6.1683636 magnetization
Broyden mixing:
rms(total) = 0.48087E-01 rms(broyden)= 0.48057E-01
rms(prec ) = 0.64584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3715
2.2282 2.2282 1.1181 1.1181 0.9033 0.6333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22582.94439391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59163356
PAW double counting = 18999.97447622 -18855.66256783
entropy T*S EENTRO = 0.03635695
eigenvalues EBANDS = -2220.20391729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51012774 eV
energy without entropy = -383.54648469 energy(sigma->0) = -383.52224672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2959947E-01 (-0.2138928E-02)
number of electron 184.0000083 magnetization
augmentation part 6.1679407 magnetization
Broyden mixing:
rms(total) = 0.28199E-01 rms(broyden)= 0.28178E-01
rms(prec ) = 0.41947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4093
2.5649 2.5649 1.1049 1.1049 0.9216 0.9216 0.6822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22606.28493701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99201642
PAW double counting = 18988.14842011 -18843.76672287
entropy T*S EENTRO = 0.03993373
eigenvalues EBANDS = -2197.30752321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48052827 eV
energy without entropy = -383.52046200 energy(sigma->0) = -383.49383951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.8990543E-03 (-0.7304615E-02)
number of electron 184.0000082 magnetization
augmentation part 6.1641036 magnetization
Broyden mixing:
rms(total) = 0.65579E-01 rms(broyden)= 0.65418E-01
rms(prec ) = 0.75000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
2.5981 2.5981 1.1074 1.1074 1.0798 0.6945 0.6945 0.2556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22622.04950571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23480424
PAW double counting = 18977.81291623 -18833.40657183
entropy T*S EENTRO = 0.04038413
eigenvalues EBANDS = -2181.80994084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47962922 eV
energy without entropy = -383.52001335 energy(sigma->0) = -383.49309059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.4607201E-02 (-0.3020904E-02)
number of electron 184.0000082 magnetization
augmentation part 6.1640980 magnetization
Broyden mixing:
rms(total) = 0.20105E-01 rms(broyden)= 0.19815E-01
rms(prec ) = 0.28406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2515
2.9877 2.5566 1.0860 1.0860 1.1467 0.9637 0.5510 0.5510 0.3345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22624.81703044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27855098
PAW double counting = 18978.10700875 -18833.69684844
entropy T*S EENTRO = 0.04186072
eigenvalues EBANDS = -2179.08684815
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47502201 eV
energy without entropy = -383.51688273 energy(sigma->0) = -383.48897559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.5808740E-02 (-0.8015639E-03)
number of electron 184.0000082 magnetization
augmentation part 6.1629239 magnetization
Broyden mixing:
rms(total) = 0.23046E-01 rms(broyden)= 0.22994E-01
rms(prec ) = 0.29008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3095
3.3832 2.5435 1.3504 1.3504 1.0482 1.0482 0.8979 0.6034 0.6034 0.2668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22633.53853838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37839704
PAW double counting = 18965.28603455 -18820.86525814
entropy T*S EENTRO = 0.04122065
eigenvalues EBANDS = -2170.48097103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48083075 eV
energy without entropy = -383.52205140 energy(sigma->0) = -383.49457097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1172192E-01 (-0.9496411E-03)
number of electron 184.0000082 magnetization
augmentation part 6.1625680 magnetization
Broyden mixing:
rms(total) = 0.16172E-01 rms(broyden)= 0.16057E-01
rms(prec ) = 0.19697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3128
3.7065 2.5383 1.7848 1.3518 1.0396 1.0396 0.9106 0.6713 0.5666 0.5666
0.2654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22643.62827595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45020024
PAW double counting = 18948.47584278 -18804.04711782
entropy T*S EENTRO = 0.04488489
eigenvalues EBANDS = -2160.48637138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49255267 eV
energy without entropy = -383.53743756 energy(sigma->0) = -383.50751430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.7509030E-02 (-0.4069845E-03)
number of electron 184.0000082 magnetization
augmentation part 6.1618202 magnetization
Broyden mixing:
rms(total) = 0.12174E-01 rms(broyden)= 0.12161E-01
rms(prec ) = 0.14884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3550
4.1074 2.5306 1.8421 1.5149 1.0927 1.0927 0.9493 0.9493 0.7931 0.5605
0.5605 0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22648.37391199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48284285
PAW double counting = 18943.94551492 -18799.51736786
entropy T*S EENTRO = 0.04604084
eigenvalues EBANDS = -2155.78146503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50006170 eV
energy without entropy = -383.54610255 energy(sigma->0) = -383.51540865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.9926994E-02 (-0.2307780E-03)
number of electron 184.0000082 magnetization
augmentation part 6.1621731 magnetization
Broyden mixing:
rms(total) = 0.68484E-02 rms(broyden)= 0.68175E-02
rms(prec ) = 0.89446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3977
4.7596 2.4376 2.4376 1.1462 1.1462 1.1984 1.0082 1.0082 0.8171 0.8171
0.5641 0.5641 0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22652.98188912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49321240
PAW double counting = 18941.83538951 -18797.40477713
entropy T*S EENTRO = 0.04867347
eigenvalues EBANDS = -2151.19888240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50998870 eV
energy without entropy = -383.55866217 energy(sigma->0) = -383.52621319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.4836319E-02 (-0.1677628E-03)
number of electron 184.0000082 magnetization
augmentation part 6.1619408 magnetization
Broyden mixing:
rms(total) = 0.65711E-02 rms(broyden)= 0.65538E-02
rms(prec ) = 0.83737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3362
4.8475 2.4433 2.4433 1.2974 1.0979 1.0979 0.9183 0.9183 0.8161 0.8161
0.5704 0.5704 0.6039 0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22655.70927369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50846634
PAW double counting = 18943.86829753 -18799.43778286
entropy T*S EENTRO = 0.05130905
eigenvalues EBANDS = -2148.49412595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51482502 eV
energy without entropy = -383.56613406 energy(sigma->0) = -383.53192803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1208968E-02 (-0.4185703E-04)
number of electron 184.0000082 magnetization
augmentation part 6.1619736 magnetization
Broyden mixing:
rms(total) = 0.67397E-02 rms(broyden)= 0.67354E-02
rms(prec ) = 0.85997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
4.8491 2.4773 2.4054 1.3069 1.0861 1.0861 0.9607 0.9607 0.8696 0.7124
0.7124 0.5703 0.5703 0.2664 0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22656.13844873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50672129
PAW double counting = 18943.54591088 -18799.11523705
entropy T*S EENTRO = 0.05247094
eigenvalues EBANDS = -2148.06573588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51603398 eV
energy without entropy = -383.56850492 energy(sigma->0) = -383.53352430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1365931E-03 (-0.3970878E-05)
number of electron 184.0000082 magnetization
augmentation part 6.1618893 magnetization
Broyden mixing:
rms(total) = 0.67839E-02 rms(broyden)= 0.67836E-02
rms(prec ) = 0.86214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
4.9490 2.5841 2.3320 0.9327 1.3761 1.0973 1.0973 1.0007 1.0007 0.9857
0.7092 0.5663 0.5663 0.2664 0.4426 0.4426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22656.09403322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50648579
PAW double counting = 18943.32832040 -18798.89762639
entropy T*S EENTRO = 0.05235710
eigenvalues EBANDS = -2148.10968564
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51589739 eV
energy without entropy = -383.56825449 energy(sigma->0) = -383.53334976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.5312341E-03 (-0.9994300E-05)
number of electron 184.0000082 magnetization
augmentation part 6.1619675 magnetization
Broyden mixing:
rms(total) = 0.67997E-02 rms(broyden)= 0.67980E-02
rms(prec ) = 0.84999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4023
5.3921 2.7933 2.5247 2.5247 1.4945 1.0942 1.0942 0.9565 0.9565 0.9416
0.9416 0.6594 0.5768 0.5768 0.5227 0.5227 0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22655.99372776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50557864
PAW double counting = 18941.41937475 -18796.98782175
entropy T*S EENTRO = 0.05126400
eigenvalues EBANDS = -2148.20831860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51536616 eV
energy without entropy = -383.56663016 energy(sigma->0) = -383.53245416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.7241764E-04 (-0.1814854E-03)
number of electron 184.0000082 magnetization
augmentation part 6.1619058 magnetization
Broyden mixing:
rms(total) = 0.59574E-02 rms(broyden)= 0.59314E-02
rms(prec ) = 0.71062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4245
5.5275 3.5894 2.6533 2.4739 1.3612 0.9192 0.9192 1.0959 1.0959 1.0144
1.0144 0.7446 0.7446 0.5771 0.5771 0.5338 0.5338 0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22655.93617469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50616516
PAW double counting = 18938.85633697 -18794.42300774
entropy T*S EENTRO = 0.04661729
eigenvalues EBANDS = -2148.26366012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51543858 eV
energy without entropy = -383.56205586 energy(sigma->0) = -383.53097767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.1575123E-02 (-0.1603758E-03)
number of electron 184.0000082 magnetization
augmentation part 6.1617834 magnetization
Broyden mixing:
rms(total) = 0.75633E-02 rms(broyden)= 0.75538E-02
rms(prec ) = 0.85305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3695
5.5468 3.8047 2.6622 2.4811 1.3698 1.0949 1.0949 0.9940 0.9940 0.8773
0.8773 0.6922 0.6922 0.5598 0.5598 0.5362 0.5362 0.2664 0.3798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22655.80076870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50281737
PAW double counting = 18937.82719668 -18793.39345381
entropy T*S EENTRO = 0.04411911
eigenvalues EBANDS = -2148.39520892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51701370 eV
energy without entropy = -383.56113281 energy(sigma->0) = -383.53172007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1979439E-03 (-0.3066888E-04)
number of electron 184.0000082 magnetization
augmentation part 6.1620053 magnetization
Broyden mixing:
rms(total) = 0.85513E-02 rms(broyden)= 0.85502E-02
rms(prec ) = 0.94327E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4155
5.6065 4.6871 2.7383 2.4454 1.1817 1.1817 1.1572 1.0535 1.0535 0.9686
0.9686 0.7107 0.7107 0.7166 0.7166 0.5748 0.5748 0.2664 0.4985 0.4985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22655.66441185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50133056
PAW double counting = 18937.30155596 -18792.86758545
entropy T*S EENTRO = 0.04353130
eigenvalues EBANDS = -2148.52991673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51721164 eV
energy without entropy = -383.56074295 energy(sigma->0) = -383.53172208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.9289319E-03 (-0.5377478E-04)
number of electron 184.0000082 magnetization
augmentation part 6.1620579 magnetization
Broyden mixing:
rms(total) = 0.10207E-01 rms(broyden)= 0.10205E-01
rms(prec ) = 0.11078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3822
5.6064 2.6710 2.6710 2.7144 2.4765 1.1370 1.1453 1.1453 1.1020 1.1020
0.9461 0.9461 0.7532 0.7532 0.7235 0.7235 0.5748 0.5748 0.2664 0.4967
0.4967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22655.23171225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49692753
PAW double counting = 18935.86082884 -18791.42600195
entropy T*S EENTRO = 0.04148995
eigenvalues EBANDS = -2148.95795725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51814057 eV
energy without entropy = -383.55963053 energy(sigma->0) = -383.53197056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.6834619E-04 (-0.1600555E-03)
number of electron 184.0000082 magnetization
augmentation part 6.1620691 magnetization
Broyden mixing:
rms(total) = 0.92560E-02 rms(broyden)= 0.92468E-02
rms(prec ) = 0.10233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
5.6257 2.3075 2.7332 2.4653 1.2492 0.8161 1.1831 1.1221 1.1221 1.0810
1.0810 0.9242 0.9242 0.7885 0.7885 0.7345 0.7345 0.5746 0.5746 0.2664
0.4939 0.4939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22656.50054475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50488982
PAW double counting = 18939.66783788 -18795.23511179
entropy T*S EENTRO = 0.04656035
eigenvalues EBANDS = -2147.69998831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51807223 eV
energy without entropy = -383.56463258 energy(sigma->0) = -383.53359234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5861674E-04 (-0.4565670E-04)
number of electron 184.0000082 magnetization
augmentation part 6.1617991 magnetization
Broyden mixing:
rms(total) = 0.72987E-02 rms(broyden)= 0.72981E-02
rms(prec ) = 0.82391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3897
6.0717 2.7593 2.7593 2.8789 2.4947 1.5039 1.5039 1.1410 1.0589 1.0589
0.9879 0.9879 0.7986 0.7986 0.7995 0.7995 0.6525 0.5736 0.5736 0.2664
0.4936 0.4936 0.5080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22656.34778632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50406219
PAW double counting = 18939.26142419 -18794.82850191
entropy T*S EENTRO = 0.04574541
eigenvalues EBANDS = -2147.85135897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51813084 eV
energy without entropy = -383.56387625 energy(sigma->0) = -383.53337931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5126878E-02 (-0.6984058E-04)
number of electron 184.0000082 magnetization
augmentation part 6.1620484 magnetization
Broyden mixing:
rms(total) = 0.11311E-01 rms(broyden)= 0.11302E-01
rms(prec ) = 0.12279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4502
6.8069 3.0702 3.0702 2.9071 2.4293 1.7257 1.7257 0.5878 1.2046 0.9957
0.9957 1.0149 1.0149 0.7877 0.7877 0.8850 0.8850 0.7839 0.7251 0.5739
0.5739 0.2664 0.4934 0.4934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22657.93508701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50105567
PAW double counting = 18944.10961812 -18799.67618236
entropy T*S EENTRO = 0.04917065
eigenvalues EBANDS = -2146.27011735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52325772 eV
energy without entropy = -383.57242837 energy(sigma->0) = -383.53964794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.2690483E-02 (-0.1416194E-03)
number of electron 184.0000082 magnetization
augmentation part 6.1627567 magnetization
Broyden mixing:
rms(total) = 0.17921E-01 rms(broyden)= 0.17903E-01
rms(prec ) = 0.19064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3933
6.8047 3.0723 3.0723 2.9048 2.4305 1.7248 1.7248 0.5811 1.2069 0.9953
0.9953 0.7886 0.7886 1.0127 1.0127 0.8874 0.8874 0.7833 0.7255 0.5739
0.5739 0.4934 0.4934 0.2664 0.0318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22659.36489360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49615846
PAW double counting = 18946.68718293 -18802.25133382
entropy T*S EENTRO = 0.05409896
eigenvalues EBANDS = -2144.84544570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52594821 eV
energy without entropy = -383.58004717 energy(sigma->0) = -383.54398119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5176586E-03 (-0.7535352E-04)
number of electron 184.0000082 magnetization
augmentation part 6.1627482 magnetization
Broyden mixing:
rms(total) = 0.17552E-01 rms(broyden)= 0.17551E-01
rms(prec ) = 0.18658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3426
6.8044 3.0729 3.0729 2.9045 2.4310 1.7254 1.7254 0.5798 1.2070 0.9953
0.9953 1.0126 1.0126 0.7886 0.7886 0.8870 0.8870 0.7829 0.7255 0.5739
0.5739 0.4934 0.4934 0.2664 0.0705 0.0378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22659.49647724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49457913
PAW double counting = 18947.04023700 -18802.60385738
entropy T*S EENTRO = 0.05443421
eigenvalues EBANDS = -2144.71366615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52646586 eV
energy without entropy = -383.58090007 energy(sigma->0) = -383.54461060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1582970E-04 (-0.1989999E-05)
number of electron 184.0000082 magnetization
augmentation part 6.1626395 magnetization
Broyden mixing:
rms(total) = 0.17316E-01 rms(broyden)= 0.17316E-01
rms(prec ) = 0.18417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3411
6.9024 3.0339 3.0339 2.8356 2.4614 1.7052 1.7052 0.6562 1.3069 0.9967
0.9967 0.8000 0.8000 0.9861 0.9861 0.8544 0.8544 0.8467 0.7071 0.5738
0.5738 0.4932 0.4932 0.2664 0.4876 0.4262 0.4262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22659.48089466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49448842
PAW double counting = 18946.93039323 -18802.49396784
entropy T*S EENTRO = 0.05434757
eigenvalues EBANDS = -2144.72913297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52648169 eV
energy without entropy = -383.58082926 energy(sigma->0) = -383.54459755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5387473E-03 (-0.4679182E-05)
number of electron 184.0000082 magnetization
augmentation part 6.1628333 magnetization
Broyden mixing:
rms(total) = 0.18765E-01 rms(broyden)= 0.18765E-01
rms(prec ) = 0.19860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3375
6.9363 2.7150 2.7150 2.7682 2.5476 1.8371 1.8371 0.7515 0.8473 0.8473
0.8600 0.8600 0.9708 0.9708 1.0652 1.0652 0.9292 0.8348 0.8348 0.7814
0.7814 0.6454 0.6454 0.5742 0.5742 0.2664 0.4939 0.4939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22659.55939180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49275145
PAW double counting = 18947.00339826 -18802.56565237
entropy T*S EENTRO = 0.05421447
eigenvalues EBANDS = -2144.65062501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52702044 eV
energy without entropy = -383.58123491 energy(sigma->0) = -383.54509193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.2912261E-02 (-0.2436101E-03)
number of electron 184.0000082 magnetization
augmentation part 6.1630974 magnetization
Broyden mixing:
rms(total) = 0.21231E-01 rms(broyden)= 0.21223E-01
rms(prec ) = 0.22121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4041
7.5706 3.7550 2.6408 2.6408 2.4289 2.4289 0.7945 1.5731 1.0906 1.0906
1.1979 1.1979 0.9841 0.9841 1.0074 1.0074 0.6397 0.6397 0.8698 0.8698
0.7216 0.7216 0.7309 0.7309 0.2664 0.5742 0.5742 0.4939 0.4939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22659.05683765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48274252
PAW double counting = 18945.99155709 -18801.54842221
entropy T*S EENTRO = 0.04968464
eigenvalues EBANDS = -2145.14694165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52993270 eV
energy without entropy = -383.57961734 energy(sigma->0) = -383.54649425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.2976999E-02 (-0.4531176E-03)
number of electron 184.0000082 magnetization
augmentation part 6.1630584 magnetization
Broyden mixing:
rms(total) = 0.22071E-01 rms(broyden)= 0.22057E-01
rms(prec ) = 0.22919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
7.5981 4.0123 2.6705 2.6705 2.4575 2.4575 0.8025 1.4770 1.4770 1.3915
0.9991 0.9991 0.9946 0.9946 1.0207 1.0207 0.9460 0.6104 0.6104 0.7060
0.7060 0.7480 0.7480 0.7170 0.2664 0.5744 0.5744 0.5979 0.4937 0.4937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22657.75414443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46561348
PAW double counting = 18943.95313514 -18799.50625942
entropy T*S EENTRO = 0.04264002
eigenvalues EBANDS = -2146.43217905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53290970 eV
energy without entropy = -383.57554972 energy(sigma->0) = -383.54712304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7341779E-03 (-0.3118639E-03)
number of electron 184.0000082 magnetization
augmentation part 6.1631097 magnetization
Broyden mixing:
rms(total) = 0.26309E-01 rms(broyden)= 0.26307E-01
rms(prec ) = 0.27342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3563
7.5230 4.0139 2.6918 2.6918 2.4468 2.4468 0.8056 1.4652 1.4652 1.4706
0.9799 0.9799 1.0071 1.0071 1.0288 1.0288 0.6056 0.6056 0.7018 0.7018
0.8922 0.7444 0.7444 0.7401 0.5745 0.5745 0.4937 0.4937 0.5792 0.2664
0.2754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22657.42132444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46422701
PAW double counting = 18943.78968826 -18799.34302352
entropy T*S EENTRO = 0.04167526
eigenvalues EBANDS = -2146.76317102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53364388 eV
energy without entropy = -383.57531914 energy(sigma->0) = -383.54753563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1596303E-03 (-0.1590280E-04)
number of electron 184.0000082 magnetization
augmentation part 6.1632154 magnetization
Broyden mixing:
rms(total) = 0.26701E-01 rms(broyden)= 0.26701E-01
rms(prec ) = 0.27764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3206
7.5356 4.0033 2.6927 2.6927 2.4498 2.4498 0.8068 1.4540 1.4540 1.4880
0.9827 0.9827 1.0067 1.0067 1.0323 1.0323 0.6004 0.6004 0.9045 0.7049
0.7049 0.7409 0.7409 0.7333 0.5745 0.5745 0.5839 0.4936 0.4936 0.2664
0.2369 0.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22657.26935232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46371499
PAW double counting = 18943.41595670 -18798.96932633
entropy T*S EENTRO = 0.04128963
eigenvalues EBANDS = -2146.91437074
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53380351 eV
energy without entropy = -383.57509314 energy(sigma->0) = -383.54756672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5935716E-04 (-0.5492869E-05)
number of electron 184.0000082 magnetization
augmentation part 6.1633087 magnetization
Broyden mixing:
rms(total) = 0.27334E-01 rms(broyden)= 0.27334E-01
rms(prec ) = 0.28426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3003
7.5223 4.0179 2.6999 2.6999 2.4467 2.4467 0.8093 1.4896 1.4896 1.5054
0.9520 0.9520 1.0076 1.0076 1.0284 1.0284 0.8900 0.7023 0.7023 0.5790
0.5790 0.7486 0.7486 0.7327 0.5744 0.5744 0.5926 0.4937 0.4937 0.2664
0.4230 0.4230 0.2844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22657.21330083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46349050
PAW double counting = 18943.22715861 -18798.78055541
entropy T*S EENTRO = 0.04115679
eigenvalues EBANDS = -2146.97009709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53386287 eV
energy without entropy = -383.57501965 energy(sigma->0) = -383.54758180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.2634467E-03 (-0.3384179E-05)
number of electron 184.0000082 magnetization
augmentation part 6.1633268 magnetization
Broyden mixing:
rms(total) = 0.27581E-01 rms(broyden)= 0.27581E-01
rms(prec ) = 0.28705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3240
7.5647 4.1243 2.7661 2.7661 2.4764 2.4764 1.5674 1.5674 0.8150 1.4958
0.9505 0.9505 0.9149 0.9149 1.0063 1.0063 1.0362 1.0362 0.6255 0.6255
0.9199 0.6834 0.6834 0.7474 0.7321 0.7321 0.5746 0.5746 0.2664 0.4938
0.4938 0.5404 0.4435 0.4435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22657.03595464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46257350
PAW double counting = 18942.96710062 -18798.52033085
entropy T*S EENTRO = 0.04074841
eigenvalues EBANDS = -2147.14654791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53412631 eV
energy without entropy = -383.57487472 energy(sigma->0) = -383.54770912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.1495941E-02 (-0.8684762E-04)
number of electron 184.0000082 magnetization
augmentation part 6.1634037 magnetization
Broyden mixing:
rms(total) = 0.29774E-01 rms(broyden)= 0.29774E-01
rms(prec ) = 0.31148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2862
7.5649 4.1233 2.7657 2.7657 2.4761 2.4761 1.5673 1.5673 0.8149 1.4959
0.9495 0.9495 0.9145 0.9145 1.0062 1.0062 1.0362 1.0362 0.6256 0.6256
0.9200 0.6833 0.6833 0.7473 0.7320 0.7320 0.5746 0.5746 0.2664 0.4938
0.4938 0.0049 0.5400 0.4442 0.4442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22656.29727844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45877111
PAW double counting = 18942.11872342 -18797.67113716
entropy T*S EENTRO = 0.03953059
eigenvalues EBANDS = -2147.88251634
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53562225 eV
energy without entropy = -383.57515285 energy(sigma->0) = -383.54879912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5531680E-03 (-0.9303772E-04)
number of electron 184.0000082 magnetization
augmentation part 6.1635751 magnetization
Broyden mixing:
rms(total) = 0.33131E-01 rms(broyden)= 0.33131E-01
rms(prec ) = 0.34702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2632
7.5505 4.1060 2.7733 2.7733 2.4667 2.4667 1.5740 1.5740 0.8145 1.5351
0.9479 0.9479 0.8995 0.8995 1.0053 1.0053 1.0349 1.0349 0.2788 0.6259
0.6259 0.9139 0.6813 0.6813 0.7520 0.7322 0.7322 0.5746 0.5746 0.4939
0.4939 0.2664 0.5214 0.4562 0.4562 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22656.11389191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45762038
PAW double counting = 18941.92056127 -18797.47276550
entropy T*S EENTRO = 0.03934436
eigenvalues EBANDS = -2148.06532860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53617542 eV
energy without entropy = -383.57551978 energy(sigma->0) = -383.54929021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.9353631E-05 (-0.7004837E-05)
number of electron 184.0000082 magnetization
augmentation part 6.1635751 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16313.45657897
-Hartree energ DENC = -22656.09920214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45772866
PAW double counting = 18941.88412200 -18797.43635082
entropy T*S EENTRO = 0.03933972
eigenvalues EBANDS = -2148.08008805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53616607 eV
energy without entropy = -383.57550579 energy(sigma->0) = -383.54927931
--------------------------------------------------------------------------------------------------------
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 -57.2547 2 -57.3503 3 -57.2678 4 -58.0239 5 -57.9047
6 -58.3661 7 -92.9367 8 -92.9316 9 -93.1046 10 -92.9048
11 -92.8729 12 -93.6138 13 -93.9754 14 -93.4092 15 -92.9892
16 -93.1513 17 -79.3648 18 -79.7060 19 -79.9000 20 -79.5206
21 -80.0072 22 -80.1620 23 -81.0304 24 -80.6251 25 -71.9801
26 -72.2266 27 -72.3802 28 -72.1466 29 -72.6882 30 -72.2348
31 -41.3250 32 -41.2269 33 -43.3389 34 -41.0948 35 -41.0557
36 -41.1240 37 -41.1021 38 -41.1127 39 -41.1310 40 -44.1896
41 -43.7699 42 -39.9037 43 -39.8119 44 -39.9474 45 -39.9380
46 -39.8519 47 -39.8940 48 -42.9616 49 -42.9786 50 -43.1022
51 -43.1131 52 -42.1184 53 -42.0576 54 -43.8266 55 -41.6912
56 -41.6418 57 -41.7382 58 -42.1811 59 -42.1534 60 -42.1389
61 -45.3078 62 -45.0448 63 -40.1468 64 -40.1137 65 -40.0708
66 -40.0544 67 -40.0832 68 -40.0868 69 -43.4155 70 -43.3832
71 -43.0271 72 -43.0443
E-fermi : -5.2556 XC(G=0): -1.0657 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5437 2.00000
2 -24.9343 2.00000
3 -24.5627 2.00000
4 -24.3751 2.00000
5 -24.0498 2.00000
6 -24.0120 2.00000
7 -23.7826 2.00000
8 -23.5003 2.00000
9 -20.8336 2.00000
10 -20.5684 2.00000
11 -20.4518 2.00000
12 -20.3921 2.00000
13 -19.7782 2.00000
14 -19.5826 2.00000
15 -17.6551 2.00000
16 -17.1533 2.00000
17 -16.8224 2.00000
18 -16.7513 2.00000
19 -16.3118 2.00000
20 -16.0040 2.00000
21 -14.2485 2.00000
22 -13.8395 2.00000
23 -13.5084 2.00000
24 -13.1126 2.00000
25 -12.9917 2.00000
26 -12.8286 2.00000
27 -12.7306 2.00000
28 -12.5837 2.00000
29 -12.2056 2.00000
30 -12.0967 2.00000
31 -11.8221 2.00000
32 -11.7216 2.00000
33 -11.5527 2.00000
34 -11.4661 2.00000
35 -11.4548 2.00000
36 -11.3652 2.00000
37 -10.9495 2.00000
38 -10.6002 2.00000
39 -10.4665 2.00000
40 -10.4228 2.00000
41 -10.2327 2.00000
42 -10.1355 2.00000
43 -9.8750 2.00000
44 -9.8336 2.00000
45 -9.7500 2.00000
46 -9.7064 2.00000
47 -9.6524 2.00000
48 -9.6049 2.00000
49 -9.5344 2.00000
50 -9.5014 2.00000
51 -9.3476 2.00000
52 -9.2348 2.00000
53 -9.1836 2.00000
54 -9.1306 2.00000
55 -8.9997 2.00000
56 -8.9378 2.00000
57 -8.8367 2.00000
58 -8.7724 2.00000
59 -8.6821 2.00000
60 -8.5393 2.00000
61 -8.5290 2.00000
62 -8.5000 2.00000
63 -8.4494 2.00000
64 -8.3554 2.00000
65 -8.2615 2.00000
66 -8.2085 2.00000
67 -8.0337 2.00000
68 -7.8788 2.00000
69 -7.8147 2.00000
70 -7.6894 2.00000
71 -7.6298 2.00000
72 -7.4867 2.00000
73 -7.4397 2.00000
74 -7.4060 2.00000
75 -7.2948 2.00000
76 -7.2660 2.00000
77 -7.2154 2.00000
78 -7.1848 2.00000
79 -7.0219 2.00000
80 -7.0078 2.00000
81 -6.7826 2.00000
82 -6.6150 2.00000
83 -6.4694 2.00000
84 -6.4318 2.00000
85 -6.3034 2.00000
86 -6.2320 2.00000
87 -6.1371 2.00000
88 -5.7860 2.00114
89 -5.7786 2.00136
90 -5.4640 2.05793
91 -5.4510 2.04522
92 -5.3886 1.89435
93 -1.0996 -0.00000
94 -0.6135 -0.00000
95 -0.4383 -0.00000
96 -0.3448 -0.00000
97 -0.3092 -0.00000
98 -0.2178 -0.00000
99 -0.1084 -0.00000
100 0.1005 0.00000
101 0.1241 0.00000
102 0.1384 0.00000
103 0.1844 0.00000
104 0.2756 0.00000
105 0.3204 0.00000
106 0.3610 0.00000
107 0.4302 0.00000
108 0.4420 0.00000
109 0.4973 0.00000
110 0.5280 0.00000
111 0.5469 0.00000
112 0.5918 0.00000
113 0.6078 0.00000
114 0.6301 0.00000
115 0.6872 0.00000
116 0.7117 0.00000
117 0.7240 0.00000
118 0.7664 0.00000
119 0.8158 0.00000
120 0.8533 0.00000
121 0.8724 0.00000
122 0.8841 0.00000
123 0.9381 0.00000
124 0.9561 0.00000
125 0.9792 0.00000
126 1.0047 0.00000
127 1.0187 0.00000
128 1.0641 0.00000
129 1.0700 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
10.160 13.509 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.509 17.962 0.001 -0.004 -0.002 -0.002 0.012 0.006
0.001 0.001 -4.299 -0.002 0.001 8.413 0.004 -0.002
-0.003 -0.004 -0.002 -4.295 -0.002 0.004 8.405 0.003
-0.001 -0.002 0.001 -0.002 -4.293 -0.002 0.003 8.401
-0.002 -0.002 8.413 0.004 -0.002 -18.597 -0.008 0.005
0.009 0.012 0.004 8.405 0.003 -0.008 -18.581 -0.006
0.005 0.006 -0.002 0.003 8.401 0.005 -0.006 -18.573
total augmentation occupancy for first ion, spin component: 1
7.286 -3.089 0.054 -0.170 -0.094 0.007 -0.026 -0.014
-3.089 1.335 -0.039 0.137 0.073 -0.004 0.015 0.008
0.054 -0.039 1.597 -0.003 0.001 0.139 0.004 -0.003
-0.170 0.137 -0.003 1.604 -0.011 0.004 0.130 0.003
-0.094 0.073 0.001 -0.011 1.609 -0.003 0.003 0.125
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-0.014 0.008 -0.003 0.003 0.125 -0.000 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 4609.69590 5754.97653 5948.77173 1653.06040 975.39782 -2197.43547
Hartree 6358.59194 7820.94037 8479.43978 1392.32856 803.95831 -2013.13071
E(xc) -723.17016 -723.90241 -725.20671 0.73120 0.41503 -0.21633
Local -12902.57490-15553.09581-16463.76685 -3020.29918 -1751.56552 4214.31377
n-local -66.13813 -62.49361 -66.41626 0.22067 0.40270 0.57023
augment 8.33457 9.80789 13.53766 -1.27752 -1.11501 -0.09233
Kinetic 2694.20260 2729.73453 2789.74829 -22.95338 -27.66347 -4.25667
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.2954404 -11.2697699 -11.1296176 1.8107551 -0.1701365 -0.2475147
in kB -1.4767518 -2.0062411 -1.9812912 0.3223501 -0.0302876 -0.0440625
external PRESSURE = -1.8214281 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.105E+03 -.528E+02 0.673E+01 -.121E-12 0.568E-12 -.121E-12 0.105E+03 0.534E+02 -.623E+01 -.699E-01 -.593E+00 -.483E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01795 11.42151 6.18679 0.023969 0.034174 -0.030000
10.90058 9.18677 8.36162 0.004604 0.008746 0.012290
13.74043 9.97255 5.89694 -0.014329 -0.001725 0.019188
18.73834 12.43462 5.26064 -0.001243 0.019097 0.005653
17.73974 10.54096 7.54943 -0.015235 0.022709 0.000156
19.06690 14.54064 7.57243 0.020247 0.004935 -0.002754
10.33071 10.89059 7.84259 -0.034181 0.000291 0.004204
12.86530 11.61369 6.11986 0.004836 0.042093 0.001135
7.17323 10.94876 8.35333 -0.039334 -0.026348 0.010811
5.91226 9.22014 10.47924 0.000391 -0.008329 0.015378
6.59994 8.03153 7.73967 -0.013588 -0.012528 -0.015057
17.44082 11.20055 5.82745 0.062474 -0.056545 -0.025990
18.54023 14.20187 5.81197 0.072810 0.031244 -0.017459
17.22816 8.69028 3.72973 0.000788 -0.044680 -0.019145
16.29293 5.99681 4.72213 -0.017138 -0.033363 -0.072673
19.23899 6.61634 4.75068 -0.042343 0.011524 0.007343
10.72748 12.02751 8.98043 0.016608 -0.041879 -0.050177
8.68380 10.85474 7.73444 -0.002643 0.006116 0.023136
13.26262 12.32535 7.59807 -0.033154 -0.110320 -0.007011
13.23027 12.66709 4.88251 -0.022011 -0.123117 -0.021497
15.99511 12.02767 5.75184 0.047850 0.010213 0.022119
17.41747 9.90936 4.81592 -0.049808 0.130180 0.051898
16.89359 14.51147 5.64129 0.061387 0.026224 -0.005498
19.35601 15.19428 4.76100 0.055932 0.049271 -0.006793
6.58411 9.38568 8.86638 0.013808 0.017854 0.001195
6.41700 8.45118 6.08167 -0.003054 0.000785 -0.007061
4.39815 9.99945 10.78384 -0.001018 -0.002184 0.011302
17.60221 7.12627 4.37398 0.042025 0.071690 0.029605
20.46782 7.54158 3.98116 0.015946 0.023035 0.022805
15.58026 5.13457 3.41600 -0.013372 0.007176 0.070733
10.73396 10.70670 5.39607 -0.047554 0.027757 0.047709
10.56548 12.39431 5.92544 -0.018196 -0.060178 0.020161
11.62413 12.39181 8.83447 -0.018855 -0.015746 0.004380
10.64139 8.41495 7.62138 -0.003513 0.036358 0.016340
10.42905 8.90994 9.31637 0.003810 0.003486 -0.019832
11.98997 9.16192 8.51129 -0.030962 0.008709 0.003169
14.81861 10.14856 5.85759 -0.010866 -0.087183 -0.001025
13.45826 9.48875 4.95104 -0.093513 -0.010122 -0.016585
13.54427 9.26741 6.71581 -0.100829 -0.007702 0.015977
14.19238 12.58900 7.69749 -0.001465 -0.064239 -0.028066
14.17171 12.63628 4.63448 -0.005874 -0.068057 -0.014643
7.12259 11.83254 9.55696 0.003065 0.019059 0.004816
6.30634 11.50996 7.27922 -0.006945 0.016900 -0.012843
5.71147 7.75870 10.69352 0.009110 -0.005134 0.004623
6.85834 9.80424 11.46984 0.010814 0.002685 0.000650
7.89759 7.29960 7.82788 0.006991 -0.005282 0.001825
5.47116 7.14084 8.14001 -0.001850 -0.003831 0.001990
7.22795 8.74952 5.54492 0.012236 0.004251 -0.007403
5.57886 8.92530 5.75222 -0.000963 0.002816 0.000973
4.37500 10.99264 11.00539 0.004776 0.025525 0.005280
3.55768 9.72452 10.27896 -0.009364 -0.006941 -0.007948
19.74646 12.07877 5.53169 0.017663 0.042972 -0.041695
18.68286 12.44567 4.15624 0.072836 0.010664 0.017864
16.14106 13.00859 5.69053 -0.031061 -0.058540 -0.006118
18.69772 10.00079 7.60788 -0.017011 0.010565 -0.004448
16.94423 9.83819 7.84182 -0.000450 0.014027 -0.023025
17.75820 11.35133 8.29394 0.013120 -0.000208 0.014367
18.90758 15.59613 7.84326 0.006067 0.002795 0.008304
20.13391 14.31156 7.71181 0.022474 0.003013 0.034599
18.49601 13.92851 8.28691 0.003450 -0.000544 -0.013518
16.55952 15.42057 5.59301 0.036318 -0.004571 -0.006654
19.89344 15.90671 5.13791 0.024645 0.041081 -0.013773
15.79999 8.64501 3.29445 0.007599 0.021087 0.014415
18.10533 9.00591 2.56440 -0.008071 0.012559 0.024587
16.89238 4.98177 5.64020 0.002852 0.016297 0.006246
15.18885 6.75650 5.37144 -0.002889 0.008345 0.005569
19.51920 6.73704 6.21315 0.009855 0.004066 0.000712
19.35647 5.18778 4.32760 -0.001870 0.016453 0.001497
20.87425 8.35315 4.43656 0.000637 -0.014124 -0.008772
20.56105 7.59691 2.97153 -0.003642 0.005207 -0.017450
14.90905 5.59424 2.80519 -0.014176 0.012545 -0.022383
16.10154 4.42231 2.91038 0.020376 -0.013157 -0.017705
-----------------------------------------------------------------------------------
total drift: -0.024241 0.007091 0.014940
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5361660684 eV
energy without entropy= -383.5755057934 energy(sigma->0) = -383.54927931
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.503 0.013 2.188
2 0.673 1.510 0.017 2.200
3 0.673 1.510 0.017 2.201
4 0.671 1.495 0.013 2.179
5 0.672 1.504 0.017 2.193
6 0.671 1.506 0.017 2.194
7 0.667 0.961 0.335 1.963
8 0.673 0.958 0.313 1.945
9 0.673 0.966 0.275 1.915
10 0.679 0.981 0.235 1.895
11 0.680 0.981 0.236 1.896
12 0.664 0.958 0.335 1.957
13 0.673 0.960 0.317 1.949
14 0.671 0.962 0.276 1.909
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.239 1.896
17 1.246 2.958 0.011 4.215
18 1.233 2.981 0.004 4.218
19 1.244 2.947 0.010 4.201
20 1.247 2.941 0.011 4.199
21 1.245 2.952 0.010 4.206
22 1.230 2.987 0.004 4.220
23 1.238 2.964 0.009 4.211
24 1.245 2.946 0.011 4.202
25 0.975 2.179 0.006 3.160
26 0.961 2.236 0.014 3.211
27 0.964 2.225 0.014 3.203
28 0.974 2.195 0.006 3.175
29 0.959 2.246 0.013 3.219
30 0.961 2.234 0.014 3.209
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.161 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 0.163 0.002 0.000 0.166
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.153 0.006 0.000 0.159
42 0.152 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 0.160
54 0.144 0.006 0.000 0.150
55 0.161 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 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.08 55.81 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 336.651
User time (sec): 328.978
System time (sec): 7.673
Elapsed time (sec): 336.922
Maximum memory used (kb): 2921380.
Average memory used (kb): N/A
Minor page faults: 303136
Major page faults: 0
Voluntary context switches: 5173