./iterations/neb0_image02_iter25_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
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 03:24:54
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.399 0.261- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.451- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.73 28 1.76
17 0.272 0.525 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.65
19 0.183 0.563 0.135- 40 0.97 8 1.68
20 0.123 0.598 0.256- 41 0.97 8 1.67
21 0.613 0.582 0.345- 54 0.98 12 1.65
22 0.635 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.765 0.474- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.462 0.554- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73
28 0.601 0.369 0.470- 14 1.74 16 1.76 15 1.76
29 0.611 0.384 0.663- 70 1.01 69 1.01 16 1.73
30 0.616 0.257 0.343- 71 1.02 72 1.02 15 1.73
31 0.193 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.375 0.327- 2 1.10
35 0.289 0.380 0.234- 2 1.10
36 0.230 0.381 0.216- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.187- 3 1.10
40 0.164 0.586 0.091- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.254- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.50
45 0.442 0.459 0.248- 10 1.49
46 0.333 0.375 0.428- 11 1.49
47 0.404 0.390 0.508- 11 1.49
48 0.304 0.478 0.543- 26 1.02
49 0.352 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.411- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.618 0.490- 4 1.10
54 0.626 0.624 0.323- 21 0.98
55 0.559 0.570 0.576- 5 1.10
56 0.537 0.542 0.472- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.656 0.750 0.310- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.49
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.287 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.414 0.582- 16 1.49
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.432 0.678- 29 1.01
70 0.638 0.355 0.676- 29 1.01
71 0.641 0.268 0.299- 30 1.02
72 0.626 0.219 0.385- 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)
0.205094470 0.528754400 0.309821020
0.257043110 0.398552520 0.261074370
0.126837540 0.457476090 0.211112370
0.655123270 0.637130590 0.502788780
0.558561610 0.579403450 0.504243530
0.605158660 0.774253950 0.502744690
0.259024820 0.491728160 0.268077460
0.158371070 0.537200990 0.228874050
0.350523440 0.540940930 0.344137430
0.439651820 0.476417430 0.344768440
0.364899290 0.423852640 0.468551700
0.615623840 0.573302160 0.454998690
0.652719300 0.723792000 0.457977080
0.645959520 0.420672710 0.451277260
0.581079430 0.319214620 0.380791060
0.575861000 0.365044410 0.575612870
0.271610380 0.524751640 0.170203480
0.299015940 0.511962900 0.338933040
0.182840320 0.562932750 0.134524240
0.123055870 0.598359910 0.255882690
0.613210780 0.581599550 0.345370540
0.635389920 0.498551510 0.479233720
0.648416880 0.712994190 0.347492100
0.700321220 0.765207080 0.473542370
0.385261350 0.478048760 0.385780060
0.335698720 0.461557570 0.553950850
0.461627790 0.556107020 0.350914610
0.600650530 0.368502230 0.469553720
0.611288730 0.383980400 0.662771640
0.615976540 0.256534830 0.343439160
0.193484380 0.500125560 0.368286620
0.212958780 0.579594140 0.333948380
0.246125470 0.544943480 0.139428860
0.251885790 0.375499640 0.326869090
0.288765980 0.379508530 0.234310700
0.230278140 0.381493550 0.216342110
0.100340300 0.463708980 0.161033550
0.111289830 0.439748880 0.273288940
0.149251680 0.417675730 0.187497910
0.164358080 0.586146130 0.091381300
0.094666910 0.585951490 0.281917370
0.366903950 0.560961820 0.254251530
0.349362240 0.599809270 0.405190930
0.463663240 0.423987360 0.397367260
0.441765310 0.459047150 0.247977230
0.333435600 0.374698200 0.428238570
0.404362190 0.389550450 0.507789990
0.304096320 0.478052340 0.542908200
0.351678330 0.492052000 0.597898920
0.484544700 0.571066370 0.304991440
0.467390850 0.578350830 0.410792500
0.650998440 0.638647630 0.575884050
0.689199580 0.618426350 0.490325250
0.625608970 0.623874610 0.323467320
0.558635550 0.569542490 0.576389430
0.536573010 0.542381870 0.472395660
0.544082390 0.629333450 0.493204410
0.604404410 0.824657740 0.473296230
0.607200280 0.779791510 0.575682900
0.573088510 0.750099710 0.487543870
0.656481900 0.750374290 0.309530910
0.700691900 0.800176380 0.518221370
0.657455450 0.415607780 0.354598610
0.685136940 0.400301400 0.506189480
0.539296430 0.287379020 0.413792260
0.572889490 0.362149080 0.301371930
0.538699520 0.414451970 0.582268670
0.558780130 0.295656630 0.587682780
0.617647610 0.432462780 0.677788500
0.638105930 0.354871640 0.676031380
0.640642060 0.267620760 0.299249190
0.625554110 0.218696610 0.384739480
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)
0.20509447 0.52875440 0.30982102
0.25704311 0.39855252 0.26107437
0.12683754 0.45747609 0.21111237
0.65512327 0.63713059 0.50278878
0.55856161 0.57940345 0.50424353
0.60515866 0.77425395 0.50274469
0.25902482 0.49172816 0.26807746
0.15837107 0.53720099 0.22887405
0.35052344 0.54094093 0.34413743
0.43965182 0.47641743 0.34476844
0.36489929 0.42385264 0.46855170
0.61562384 0.57330216 0.45499869
0.65271930 0.72379200 0.45797708
0.64595952 0.42067271 0.45127726
0.58107943 0.31921462 0.38079106
0.57586100 0.36504441 0.57561287
0.27161038 0.52475164 0.17020348
0.29901594 0.51196290 0.33893304
0.18284032 0.56293275 0.13452424
0.12305587 0.59835991 0.25588269
0.61321078 0.58159955 0.34537054
0.63538992 0.49855151 0.47923372
0.64841688 0.71299419 0.34749210
0.70032122 0.76520708 0.47354237
0.38526135 0.47804876 0.38578006
0.33569872 0.46155757 0.55395085
0.46162779 0.55610702 0.35091461
0.60065053 0.36850223 0.46955372
0.61128873 0.38398040 0.66277164
0.61597654 0.25653483 0.34343916
0.19348438 0.50012556 0.36828662
0.21295878 0.57959414 0.33394838
0.24612547 0.54494348 0.13942886
0.25188579 0.37549964 0.32686909
0.28876598 0.37950853 0.23431070
0.23027814 0.38149355 0.21634211
0.10034030 0.46370898 0.16103355
0.11128983 0.43974888 0.27328894
0.14925168 0.41767573 0.18749791
0.16435808 0.58614613 0.09138130
0.09466691 0.58595149 0.28191737
0.36690395 0.56096182 0.25425153
0.34936224 0.59980927 0.40519093
0.46366324 0.42398736 0.39736726
0.44176531 0.45904715 0.24797723
0.33343560 0.37469820 0.42823857
0.40436219 0.38955045 0.50778999
0.30409632 0.47805234 0.54290820
0.35167833 0.49205200 0.59789892
0.48454470 0.57106637 0.30499144
0.46739085 0.57835083 0.41079250
0.65099844 0.63864763 0.57588405
0.68919958 0.61842635 0.49032525
0.62560897 0.62387461 0.32346732
0.55863555 0.56954249 0.57638943
0.53657301 0.54238187 0.47239566
0.54408239 0.62933345 0.49320441
0.60440441 0.82465774 0.47329623
0.60720028 0.77979151 0.57568290
0.57308851 0.75009971 0.48754387
0.65648190 0.75037429 0.30953091
0.70069190 0.80017638 0.51822137
0.65745545 0.41560778 0.35459861
0.68513694 0.40030140 0.50618948
0.53929643 0.28737902 0.41379226
0.57288949 0.36214908 0.30137193
0.53869952 0.41445197 0.58226867
0.55878013 0.29565663 0.58768278
0.61764761 0.43246278 0.67778850
0.63810593 0.35487164 0.67603138
0.64064206 0.26762076 0.29924919
0.62555411 0.21869661 0.38473948
position of ions in cartesian coordinates (Angst):
6.15283410 10.57508800 4.64731530
7.71129330 7.97105040 3.91611555
3.80512620 9.14952180 3.16668555
19.65369810 12.74261180 7.54183170
16.75684830 11.58806900 7.56365295
18.15475980 15.48507900 7.54117035
7.77074460 9.83456320 4.02116190
4.75113210 10.74401980 3.43311075
10.51570320 10.81881860 5.16206145
13.18955460 9.52834860 5.17152660
10.94697870 8.47705280 7.02827550
18.46871520 11.46604320 6.82498035
19.58157900 14.47584000 6.86965620
19.37878560 8.41345420 6.76915890
17.43238290 6.38429240 5.71186590
17.27583000 7.30088820 8.63419305
8.14831140 10.49503280 2.55305220
8.97047820 10.23925800 5.08399560
5.48520960 11.25865500 2.01786360
3.69167610 11.96719820 3.83824035
18.39632340 11.63199100 5.18055810
19.06169760 9.97103020 7.18850580
19.45250640 14.25988380 5.21238150
21.00963660 15.30414160 7.10313555
11.55784050 9.56097520 5.78670090
10.07096160 9.23115140 8.30926275
13.84883370 11.12214040 5.26371915
18.01951590 7.37004460 7.04330580
18.33866190 7.67960800 9.94157460
18.47929620 5.13069660 5.15158740
5.80453140 10.00251120 5.52429930
6.38876340 11.59188280 5.00922570
7.38376410 10.89886960 2.09143290
7.55657370 7.50999280 4.90303635
8.66297940 7.59017060 3.51466050
6.90834420 7.62987100 3.24513165
3.01020900 9.27417960 2.41550325
3.33869490 8.79497760 4.09933410
4.47755040 8.35351460 2.81246865
4.93074240 11.72292260 1.37071950
2.84000730 11.71902980 4.22876055
11.00711850 11.21923640 3.81377295
10.48086720 11.99618540 6.07786395
13.90989720 8.47974720 5.96050890
13.25295930 9.18094300 3.71965845
10.00306800 7.49396400 6.42357855
12.13086570 7.79100900 7.61684985
9.12288960 9.56104680 8.14362300
10.55034990 9.84104000 8.96848380
14.53634100 11.42132740 4.57487160
14.02172550 11.56701660 6.16188750
19.52995320 12.77295260 8.63826075
20.67598740 12.36852700 7.35487875
18.76826910 12.47749220 4.85200980
16.75906650 11.39084980 8.64584145
16.09719030 10.84763740 7.08593490
16.32247170 12.58666900 7.39806615
18.13213230 16.49315480 7.09944345
18.21600840 15.59583020 8.63524350
17.19265530 15.00199420 7.31315805
19.69445700 15.00748580 4.64296365
21.02075700 16.00352760 7.77332055
19.72366350 8.31215560 5.31897915
20.55410820 8.00602800 7.59284220
16.17889290 5.74758040 6.20688390
17.18668470 7.24298160 4.52057895
16.16098560 8.28903940 8.73403005
16.76340390 5.91313260 8.81524170
18.52942830 8.64925560 10.16682750
19.14317790 7.09743280 10.14047070
19.21926180 5.35241520 4.48873785
18.76662330 4.37393220 5.77109220
--------------------------------------------------------------------------------------------------------
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 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2388
Maximum index for augmentation-charges 1426 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448096E+04 (-0.4419325E+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 = 13992.10414294
-Hartree energ DENC = -19510.48556063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77870436
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00802131
eigenvalues EBANDS = -1103.15926650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.09599366 eV
energy without entropy = 1448.08797235 energy(sigma->0) = 1448.09331989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223632E+04 (-0.1146980E+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 = 13992.10414294
-Hartree energ DENC = -19510.48556063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77870436
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05689670
eigenvalues EBANDS = -2326.84057404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.46356152 eV
energy without entropy = 224.40666481 energy(sigma->0) = 224.44459595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5873362E+03 (-0.5842056E+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 = 13992.10414294
-Hartree energ DENC = -19510.48556063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77870436
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03498553
eigenvalues EBANDS = -2914.15491286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.87268848 eV
energy without entropy = -362.90767401 energy(sigma->0) = -362.88435032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7059962E+02 (-0.7036218E+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 = 13992.10414294
-Hartree energ DENC = -19510.48556063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77870436
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03932128
eigenvalues EBANDS = -2984.75886805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.47230791 eV
energy without entropy = -433.51162920 energy(sigma->0) = -433.48541501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1583824E+01 (-0.1581230E+01)
number of electron 184.0000034 magnetization
augmentation part 8.2868753 magnetization
Broyden mixing:
rms(total) = 0.42610E+01 rms(broyden)= 0.42585E+01
rms(prec ) = 0.44211E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.10414294
-Hartree energ DENC = -19510.48556063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77870436
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03948257
eigenvalues EBANDS = -2986.34285316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.05613174 eV
energy without entropy = -435.09561431 energy(sigma->0) = -435.06929260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596908E+02 (-0.1480385E+02)
number of electron 184.0000030 magnetization
augmentation part 6.3927796 magnetization
Broyden mixing:
rms(total) = 0.20804E+01 rms(broyden)= 0.20796E+01
rms(prec ) = 0.21188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
1.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.10414294
-Hartree energ DENC = -19939.22201680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.09103709
PAW double counting = 10121.28392096 -9975.79266195
entropy T*S EENTRO = 0.05186988
eigenvalues EBANDS = -2531.84504708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08704936 eV
energy without entropy = -389.13891924 energy(sigma->0) = -389.10433932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3466033E+01 (-0.1348245E+01)
number of electron 184.0000030 magnetization
augmentation part 6.1010946 magnetization
Broyden mixing:
rms(total) = 0.10400E+01 rms(broyden)= 0.10398E+01
rms(prec ) = 0.10652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
1.2874 1.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.10414294
-Hartree energ DENC = -20082.01292911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.29941484
PAW double counting = 15013.84664342 -14869.07642184
entropy T*S EENTRO = 0.03304886
eigenvalues EBANDS = -2393.05662085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62101616 eV
energy without entropy = -385.65406501 energy(sigma->0) = -385.63203244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1479816E+01 (-0.2055778E+00)
number of electron 184.0000031 magnetization
augmentation part 6.1955571 magnetization
Broyden mixing:
rms(total) = 0.43102E+00 rms(broyden)= 0.43095E+00
rms(prec ) = 0.45028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
2.2646 1.0726 1.0726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.10414294
-Hartree energ DENC = -20155.25540152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.29399236
PAW double counting = 17232.40047285 -17087.84132728
entropy T*S EENTRO = 0.04978855
eigenvalues EBANDS = -2322.13457394
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14120044 eV
energy without entropy = -384.19098899 energy(sigma->0) = -384.15779662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5547261E+00 (-0.9630583E-01)
number of electron 184.0000029 magnetization
augmentation part 6.1690532 magnetization
Broyden mixing:
rms(total) = 0.11713E+00 rms(broyden)= 0.11697E+00
rms(prec ) = 0.13660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3170
2.3175 1.0437 1.0437 0.8630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.10414294
-Hartree energ DENC = -20237.68367011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46018349
PAW double counting = 18905.66667486 -18761.41135612
entropy T*S EENTRO = 0.04053024
eigenvalues EBANDS = -2243.00468524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58647436 eV
energy without entropy = -383.62700460 energy(sigma->0) = -383.59998444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6047857E-01 (-0.2166364E-01)
number of electron 184.0000030 magnetization
augmentation part 6.1576103 magnetization
Broyden mixing:
rms(total) = 0.10757E+00 rms(broyden)= 0.10743E+00
rms(prec ) = 0.12566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1795
2.2771 1.2180 0.9309 0.9309 0.5404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.10414294
-Hartree energ DENC = -20256.01214034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.98828313
PAW double counting = 18998.00665938 -18853.72978533
entropy T*S EENTRO = 0.04749169
eigenvalues EBANDS = -2225.17235285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52599578 eV
energy without entropy = -383.57348748 energy(sigma->0) = -383.54182635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2197125E-01 (-0.6400576E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1578663 magnetization
Broyden mixing:
rms(total) = 0.89955E-01 rms(broyden)= 0.89684E-01
rms(prec ) = 0.10668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
2.2332 1.4022 1.0619 1.0619 0.8429 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.10414294
-Hartree energ DENC = -20263.73238081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09063169
PAW double counting = 18979.80532295 -18835.49190632
entropy T*S EENTRO = 0.05578607
eigenvalues EBANDS = -2217.57732665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50402454 eV
energy without entropy = -383.55981061 energy(sigma->0) = -383.52261989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2353729E-01 (-0.9948952E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1576656 magnetization
Broyden mixing:
rms(total) = 0.84004E-01 rms(broyden)= 0.83818E-01
rms(prec ) = 0.97837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1006
2.1536 1.7333 1.0579 1.0579 0.6871 0.6871 0.3275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.10414294
-Hartree energ DENC = -20277.49027097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33837306
PAW double counting = 18976.91796358 -18832.55609980
entropy T*S EENTRO = 0.05322813
eigenvalues EBANDS = -2204.08952977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48048725 eV
energy without entropy = -383.53371537 energy(sigma->0) = -383.49822996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.7986165E-02 (-0.9965344E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1538905 magnetization
Broyden mixing:
rms(total) = 0.67109E-01 rms(broyden)= 0.66823E-01
rms(prec ) = 0.80199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1786
2.3862 2.3862 1.1212 1.1212 0.9267 0.5939 0.5939 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.10414294
-Hartree energ DENC = -20285.43509097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48932472
PAW double counting = 18973.59628366 -18829.21861121
entropy T*S EENTRO = 0.05210474
eigenvalues EBANDS = -2196.30236055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47250108 eV
energy without entropy = -383.52460582 energy(sigma->0) = -383.48986933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1852305E-01 (-0.5677719E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1522976 magnetization
Broyden mixing:
rms(total) = 0.32354E-01 rms(broyden)= 0.32118E-01
rms(prec ) = 0.42563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
2.6337 2.6337 1.0837 1.0837 0.9544 0.9544 0.5443 0.5443 0.2953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.10414294
-Hartree energ DENC = -20306.29683080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83110538
PAW double counting = 18960.56249433 -18816.13215218
entropy T*S EENTRO = 0.04955929
eigenvalues EBANDS = -2175.81400258
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45397803 eV
energy without entropy = -383.50353732 energy(sigma->0) = -383.47049780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1174791E-03 (-0.1753833E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1504826 magnetization
Broyden mixing:
rms(total) = 0.18198E-01 rms(broyden)= 0.18127E-01
rms(prec ) = 0.26212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
3.0281 2.5415 1.1199 1.1199 0.9774 0.8523 0.8523 0.5411 0.5411 0.2948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.10414294
-Hartree energ DENC = -20317.66028205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99567941
PAW double counting = 18947.93390351 -18803.48809909
entropy T*S EENTRO = 0.04942520
eigenvalues EBANDS = -2164.63057102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45409551 eV
energy without entropy = -383.50352071 energy(sigma->0) = -383.47057058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5404318E-02 (-0.4413831E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1496571 magnetization
Broyden mixing:
rms(total) = 0.16659E-01 rms(broyden)= 0.16627E-01
rms(prec ) = 0.22471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1810
3.3151 2.5177 1.1797 1.1797 0.9996 0.9839 0.9839 0.5410 0.5410 0.2943
0.4551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.10414294
-Hartree energ DENC = -20325.21970823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07227573
PAW double counting = 18933.78242084 -18789.32736309
entropy T*S EENTRO = 0.04983731
eigenvalues EBANDS = -2157.16281091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45949983 eV
energy without entropy = -383.50933714 energy(sigma->0) = -383.47611226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7420446E-02 (-0.1725284E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1496999 magnetization
Broyden mixing:
rms(total) = 0.14589E-01 rms(broyden)= 0.14564E-01
rms(prec ) = 0.18709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
3.9286 2.4788 2.1052 1.1247 1.1247 0.9819 0.9819 0.9329 0.5482 0.5482
0.2945 0.4355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.10414294
-Hartree energ DENC = -20331.71984235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11966445
PAW double counting = 18919.26749588 -18774.80621928
entropy T*S EENTRO = 0.04933467
eigenvalues EBANDS = -2150.72320218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46692027 eV
energy without entropy = -383.51625494 energy(sigma->0) = -383.48336516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1316385E-01 (-0.3485176E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1488264 magnetization
Broyden mixing:
rms(total) = 0.62661E-02 rms(broyden)= 0.62443E-02
rms(prec ) = 0.87951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3789
5.0514 2.6011 2.3007 1.2650 1.0772 1.0772 0.9209 0.9209 0.8823 0.5473
0.5473 0.2945 0.4396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.10414294
-Hartree energ DENC = -20341.18989322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18447417
PAW double counting = 18909.58525444 -18765.12353214
entropy T*S EENTRO = 0.04967306
eigenvalues EBANDS = -2141.33190896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48008413 eV
energy without entropy = -383.52975719 energy(sigma->0) = -383.49664181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7377923E-02 (-0.1557397E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1490826 magnetization
Broyden mixing:
rms(total) = 0.49018E-02 rms(broyden)= 0.48947E-02
rms(prec ) = 0.62340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3475
5.1469 2.4546 2.4546 1.2143 1.0908 1.0908 0.9761 0.9761 0.8165 0.8165
0.5479 0.5479 0.2945 0.4373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.10414294
-Hartree energ DENC = -20345.23275555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19633894
PAW double counting = 18903.04305794 -18758.57868581
entropy T*S EENTRO = 0.04956125
eigenvalues EBANDS = -2137.31082735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48746205 eV
energy without entropy = -383.53702330 energy(sigma->0) = -383.50398247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5777079E-02 (-0.4297424E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1486929 magnetization
Broyden mixing:
rms(total) = 0.52131E-02 rms(broyden)= 0.52063E-02
rms(prec ) = 0.62301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4518
5.9168 2.9318 2.4845 1.3515 1.3515 1.2650 1.0196 1.0196 0.9169 0.9169
0.7755 0.5471 0.5471 0.2945 0.4390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.10414294
-Hartree energ DENC = -20346.15675194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19587991
PAW double counting = 18909.60883927 -18765.14550606
entropy T*S EENTRO = 0.04950983
eigenvalues EBANDS = -2136.39105867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49323913 eV
energy without entropy = -383.54274896 energy(sigma->0) = -383.50974240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7759397E-02 (-0.4877624E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1485755 magnetization
Broyden mixing:
rms(total) = 0.38348E-02 rms(broyden)= 0.38309E-02
rms(prec ) = 0.44651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5140
6.6756 3.3651 2.3417 2.3417 1.1385 1.1385 0.9097 0.9097 0.9441 0.9441
0.8440 0.8440 0.5472 0.5472 0.2945 0.4388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.10414294
-Hartree energ DENC = -20348.02045117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19063027
PAW double counting = 18917.09121823 -18772.62786632
entropy T*S EENTRO = 0.04966979
eigenvalues EBANDS = -2134.53004786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50099852 eV
energy without entropy = -383.55066831 energy(sigma->0) = -383.51755512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3846966E-02 (-0.2406563E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1487137 magnetization
Broyden mixing:
rms(total) = 0.20646E-02 rms(broyden)= 0.20526E-02
rms(prec ) = 0.24443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5156
7.1363 3.4180 2.3394 2.3394 1.1457 1.1457 0.9852 0.9852 0.8676 0.8676
0.9570 0.9570 0.7933 0.5472 0.5472 0.2945 0.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.10414294
-Hartree energ DENC = -20348.57592870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18330309
PAW double counting = 18919.56316652 -18775.09841935
entropy T*S EENTRO = 0.04964287
eigenvalues EBANDS = -2133.97245844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50484549 eV
energy without entropy = -383.55448836 energy(sigma->0) = -383.52139311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1051587E-02 (-0.4220647E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1486247 magnetization
Broyden mixing:
rms(total) = 0.13534E-02 rms(broyden)= 0.13519E-02
rms(prec ) = 0.16516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
7.3157 3.3990 2.2747 2.2747 1.1821 1.1821 1.0868 1.0868 0.8987 0.8987
1.0381 0.8822 0.8822 0.8235 0.5472 0.5472 0.2945 0.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.10414294
-Hartree energ DENC = -20348.73875558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18219658
PAW double counting = 18918.47956750 -18774.01460041
entropy T*S EENTRO = 0.04962865
eigenvalues EBANDS = -2133.80978235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50589708 eV
energy without entropy = -383.55552573 energy(sigma->0) = -383.52243996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8708624E-03 (-0.1309899E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1486080 magnetization
Broyden mixing:
rms(total) = 0.11200E-02 rms(broyden)= 0.11185E-02
rms(prec ) = 0.13946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6437
8.0412 4.4227 2.5651 2.5651 1.9560 1.1795 1.1795 0.9113 0.9113 0.9442
0.9442 1.0035 1.0035 0.9251 0.8502 0.5472 0.5472 0.2945 0.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.10414294
-Hartree energ DENC = -20348.80881719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18069940
PAW double counting = 18917.36295122 -18772.89784488
entropy T*S EENTRO = 0.04960806
eigenvalues EBANDS = -2133.73921309
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50676794 eV
energy without entropy = -383.55637600 energy(sigma->0) = -383.52330396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2048899E-02 (-0.1668641E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1485765 magnetization
Broyden mixing:
rms(total) = 0.84697E-03 rms(broyden)= 0.84404E-03
rms(prec ) = 0.97521E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6042
8.0415 4.5267 2.5599 2.5599 1.8260 1.2410 1.2410 0.9379 0.9379 0.9625
0.9625 0.9964 0.9964 0.8336 0.8336 0.7989 0.5472 0.5472 0.2945 0.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.10414294
-Hartree energ DENC = -20348.93811868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17654742
PAW double counting = 18917.37123305 -18772.90606791
entropy T*S EENTRO = 0.04959097
eigenvalues EBANDS = -2133.60785022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50881684 eV
energy without entropy = -383.55840780 energy(sigma->0) = -383.52534716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1304666E-03 (-0.5837361E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1485661 magnetization
Broyden mixing:
rms(total) = 0.38050E-03 rms(broyden)= 0.37936E-03
rms(prec ) = 0.47814E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6270
8.1882 4.8928 2.5654 2.5654 1.7759 1.7759 1.1546 1.0980 1.0980 0.9271
0.9271 0.9712 0.9712 0.9325 0.9325 0.5472 0.5472 0.7817 0.7817 0.2945
0.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.10414294
-Hartree energ DENC = -20348.96148146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17696481
PAW double counting = 18917.56602330 -18773.10101874
entropy T*S EENTRO = 0.04960725
eigenvalues EBANDS = -2133.58489099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50894730 eV
energy without entropy = -383.55855455 energy(sigma->0) = -383.52548305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2125706E-03 (-0.7496037E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1485580 magnetization
Broyden mixing:
rms(total) = 0.38629E-03 rms(broyden)= 0.38572E-03
rms(prec ) = 0.45089E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6562
8.3988 5.2663 2.9918 2.5214 2.1023 1.3790 1.3790 1.2093 1.0238 1.0238
0.9059 0.9059 0.5472 0.5472 1.0695 0.9691 0.9691 0.8250 0.8346 0.8346
0.2945 0.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.10414294
-Hartree energ DENC = -20348.98171244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17664781
PAW double counting = 18917.72379452 -18773.25899810
entropy T*S EENTRO = 0.04960808
eigenvalues EBANDS = -2133.56434827
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50915988 eV
energy without entropy = -383.55876795 energy(sigma->0) = -383.52569590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1790722E-03 (-0.5336068E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1485566 magnetization
Broyden mixing:
rms(total) = 0.19232E-03 rms(broyden)= 0.19172E-03
rms(prec ) = 0.23668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6722
8.5208 5.6525 3.0929 2.4698 2.2507 1.4836 1.4836 1.3134 0.9119 0.9119
1.0472 1.0472 1.0875 1.0875 0.9250 0.9250 0.5472 0.5472 0.8149 0.8149
0.7933 0.2945 0.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.10414294
-Hartree energ DENC = -20349.01023530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17703147
PAW double counting = 18917.04655100 -18772.58175556
entropy T*S EENTRO = 0.04961079
eigenvalues EBANDS = -2133.53638987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50933895 eV
energy without entropy = -383.55894974 energy(sigma->0) = -383.52587588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6391405E-04 (-0.2384754E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1485593 magnetization
Broyden mixing:
rms(total) = 0.16643E-03 rms(broyden)= 0.16603E-03
rms(prec ) = 0.19578E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7141
8.5888 6.0893 3.7068 2.4703 2.4703 1.7831 1.2390 1.2390 1.2849 1.0451
1.0451 0.9129 0.9129 0.5472 0.5472 1.1360 1.0140 1.0140 0.8576 0.8576
0.8220 0.8220 0.2945 0.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.10414294
-Hartree energ DENC = -20349.01512318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17678702
PAW double counting = 18917.11150654 -18772.64670449
entropy T*S EENTRO = 0.04961091
eigenvalues EBANDS = -2133.53132818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50940286 eV
energy without entropy = -383.55901377 energy(sigma->0) = -383.52593983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.5805505E-04 (-0.2352840E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1485614 magnetization
Broyden mixing:
rms(total) = 0.11353E-03 rms(broyden)= 0.11341E-03
rms(prec ) = 0.12795E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7339
8.6843 6.3788 3.8838 2.5617 2.5617 1.9071 1.3764 1.3764 1.4473 0.2945
0.5472 0.5472 0.9132 0.9132 1.0193 1.0193 0.4389 1.0936 1.0936 0.9055
0.9055 0.9968 0.8542 0.8542 0.7750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.10414294
-Hartree energ DENC = -20349.03134553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17690911
PAW double counting = 18917.14341105 -18772.67858704
entropy T*S EENTRO = 0.04961024
eigenvalues EBANDS = -2133.51530728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50946092 eV
energy without entropy = -383.55907116 energy(sigma->0) = -383.52599766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1624893E-04 (-0.9267594E-07)
number of electron 184.0000030 magnetization
augmentation part 6.1485582 magnetization
Broyden mixing:
rms(total) = 0.70202E-04 rms(broyden)= 0.70029E-04
rms(prec ) = 0.78823E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7248
8.7519 6.4288 4.0602 2.6006 2.6006 1.8735 1.6502 1.3488 1.3488 0.2945
0.5472 0.5472 0.9149 0.9149 1.0638 1.0638 1.0427 1.0427 0.4389 0.9850
0.9850 0.9866 0.8676 0.8676 0.8095 0.8095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.10414294
-Hartree energ DENC = -20349.03510095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17686322
PAW double counting = 18917.26580776 -18772.80098175
entropy T*S EENTRO = 0.04960892
eigenvalues EBANDS = -2133.51152289
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50947717 eV
energy without entropy = -383.55908608 energy(sigma->0) = -383.52601347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.9976600E-05 (-0.4799716E-07)
number of electron 184.0000030 magnetization
augmentation part 6.1485582 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.10414294
-Hartree energ DENC = -20349.03554915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17677951
PAW double counting = 18917.29651143 -18772.83164336
entropy T*S EENTRO = 0.04960866
eigenvalues EBANDS = -2133.51104278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50948714 eV
energy without entropy = -383.55909580 energy(sigma->0) = -383.52602336
--------------------------------------------------------------------------------------------------------
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 -57.5860 2 -57.4230 3 -57.9676 4 -57.6512 5 -57.5693
6 -58.0269 7 -93.0674 8 -93.5229 9 -93.0605 10 -92.7933
11 -92.7767 12 -93.1768 13 -93.5792 14 -93.1340 15 -92.8315
16 -92.8066 17 -79.3699 18 -79.7159 19 -80.4301 20 -80.2473
21 -79.5060 22 -79.8053 23 -80.5016 24 -80.2996 25 -71.9832
26 -72.2297 27 -72.2544 28 -71.9432 29 -72.1607 30 -72.3350
31 -41.7022 32 -41.6083 33 -43.4158 34 -41.2200 35 -41.1739
36 -41.2810 37 -41.7659 38 -41.7993 39 -41.7349 40 -44.7510
41 -44.6875 42 -39.7617 43 -39.7367 44 -39.6985 45 -39.7677
46 -39.7212 47 -39.8070 48 -42.9241 49 -42.9363 50 -42.9146
51 -42.9725 52 -41.7672 53 -41.6820 54 -43.5435 55 -41.3803
56 -41.3167 57 -41.4567 58 -41.8227 59 -41.8523 60 -41.8005
61 -44.8239 62 -44.7465 63 -39.9298 64 -39.8349 65 -39.8552
66 -39.8434 67 -39.7508 68 -39.8231 69 -42.9455 70 -42.9623
71 -43.0370 72 -43.0422
E-fermi : -5.1906 XC(G=0): -1.0369 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0649 2.00000
2 -25.0056 2.00000
3 -24.5181 2.00000
4 -24.4505 2.00000
5 -24.1549 2.00000
6 -24.0643 2.00000
7 -23.6456 2.00000
8 -23.5318 2.00000
9 -20.5226 2.00000
10 -20.5128 2.00000
11 -20.3417 2.00000
12 -20.3235 2.00000
13 -19.5586 2.00000
14 -19.5428 2.00000
15 -17.2990 2.00000
16 -17.2279 2.00000
17 -16.8053 2.00000
18 -16.7003 2.00000
19 -16.3988 2.00000
20 -16.2757 2.00000
21 -13.7128 2.00000
22 -13.5930 2.00000
23 -13.3709 2.00000
24 -13.2328 2.00000
25 -12.8108 2.00000
26 -12.7713 2.00000
27 -12.5665 2.00000
28 -12.5102 2.00000
29 -12.2706 2.00000
30 -12.1399 2.00000
31 -11.7068 2.00000
32 -11.6273 2.00000
33 -11.4433 2.00000
34 -11.3572 2.00000
35 -11.3494 2.00000
36 -11.3084 2.00000
37 -10.5622 2.00000
38 -10.5189 2.00000
39 -10.2456 2.00000
40 -10.1765 2.00000
41 -10.0113 2.00000
42 -9.9248 2.00000
43 -9.8567 2.00000
44 -9.7848 2.00000
45 -9.6598 2.00000
46 -9.6342 2.00000
47 -9.5532 2.00000
48 -9.4934 2.00000
49 -9.4557 2.00000
50 -9.3871 2.00000
51 -9.2755 2.00000
52 -9.1748 2.00000
53 -9.1553 2.00000
54 -9.0975 2.00000
55 -9.0821 2.00000
56 -8.9473 2.00000
57 -8.8027 2.00000
58 -8.7204 2.00000
59 -8.6440 2.00000
60 -8.6320 2.00000
61 -8.4766 2.00000
62 -8.4474 2.00000
63 -8.2290 2.00000
64 -8.1920 2.00000
65 -8.1082 2.00000
66 -8.0742 2.00000
67 -7.9299 2.00000
68 -7.9282 2.00000
69 -7.8616 2.00000
70 -7.7919 2.00000
71 -7.5414 2.00000
72 -7.4691 2.00000
73 -7.4342 2.00000
74 -7.3514 2.00000
75 -7.2039 2.00000
76 -7.1087 2.00000
77 -7.0738 2.00000
78 -7.0393 2.00000
79 -6.8764 2.00000
80 -6.8569 2.00000
81 -6.7723 2.00000
82 -6.7323 2.00000
83 -6.7089 2.00000
84 -6.5676 2.00000
85 -6.0986 2.00000
86 -6.0452 2.00000
87 -5.9559 2.00000
88 -5.8979 2.00001
89 -5.3996 2.05838
90 -5.3887 2.04825
91 -5.3522 1.98415
92 -5.3276 1.90921
93 -0.8343 -0.00000
94 -0.7653 -0.00000
95 -0.3727 -0.00000
96 -0.3371 -0.00000
97 -0.2046 -0.00000
98 -0.1088 -0.00000
99 -0.0573 -0.00000
100 -0.0370 -0.00000
101 0.1437 0.00000
102 0.2414 0.00000
103 0.2853 0.00000
104 0.3367 0.00000
105 0.3760 0.00000
106 0.4062 0.00000
107 0.5131 0.00000
108 0.5230 0.00000
109 0.5459 0.00000
110 0.6042 0.00000
111 0.6376 0.00000
112 0.6607 0.00000
113 0.6736 0.00000
114 0.7005 0.00000
115 0.7506 0.00000
116 0.7651 0.00000
117 0.8008 0.00000
118 0.8175 0.00000
119 0.8319 0.00000
120 0.8461 0.00000
121 0.9057 0.00000
122 0.9202 0.00000
123 0.9226 0.00000
124 1.0394 0.00000
125 1.0500 0.00000
126 1.0821 0.00000
127 1.0961 0.00000
128 1.1123 0.00000
129 1.1473 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 17.999 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.246 -3.069 0.101 0.202 -0.036 0.015 0.031 -0.006
-3.069 1.328 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5043.59817 3706.94726 5241.54587 606.95967 -453.19202 1365.70817
Hartree 7035.36700 5836.39866 7477.27131 508.62554 -380.34182 1321.73747
E(xc) -723.82871 -724.06463 -723.87625 0.28054 -0.29470 -0.09351
Local -14070.76108-11532.21493-14685.88002 -1107.69546 811.85161 -2689.46551
n-local -65.39506 -63.05063 -64.67947 -0.06332 -0.35759 -1.47637
augment 10.97484 10.21054 10.07239 -0.35926 1.46969 -0.04120
Kinetic 2746.17352 2742.09459 2721.47629 -7.61869 20.79195 3.54819
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1085765 -10.9163766 -11.3071404 0.1290206 -0.0728692 -0.0827651
in kB -1.9775455 -1.9433301 -2.0128938 0.0229682 -0.0129721 -0.0147338
external PRESSURE = -1.9779231 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.537E+02 0.182E+03 0.274E+02 -.534E+02 -.179E+03 -.271E+02 -.307E+00 -.304E+01 -.272E+00 0.552E-04 -.698E-05 -.252E-04
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0.832E+02 -.548E+02 -.886E+02 -.803E+02 0.542E+02 0.874E+02 -.285E+01 0.582E+00 0.124E+01 -.206E-03 0.890E-04 -.117E-03
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0.687E+02 -.558E+02 -.104E+03 -.755E+02 0.529E+02 0.121E+03 0.686E+01 0.290E+01 -.176E+02 0.230E-03 0.313E-04 -.135E-03
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0.853E+02 -.192E+02 -.259E+02 -.921E+02 0.214E+02 0.248E+02 0.674E+01 -.225E+01 0.113E+01 -.866E-04 0.558E-04 -.208E-04
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-.357E+02 -.623E+02 0.743E+02 0.387E+02 0.692E+02 -.772E+02 -.300E+01 -.687E+01 0.289E+01 -.574E-05 0.329E-04 -.345E-04
0.155E+02 -.374E+01 -.806E+02 -.155E+02 0.275E+01 0.859E+02 0.404E-01 0.990E+00 -.529E+01 -.423E-04 0.286E-04 0.284E-05
0.442E+02 0.252E+02 0.646E+01 -.474E+02 -.288E+02 -.879E+01 0.325E+01 0.365E+01 0.234E+01 -.101E-03 0.238E-04 -.680E-04
0.414E+02 -.641E+02 -.972E+01 -.436E+02 0.689E+02 0.894E+01 0.214E+01 -.481E+01 0.788E+00 -.544E-04 -.518E-05 -.278E-04
0.113E+02 -.817E+02 0.140E+02 -.114E+02 0.867E+02 -.161E+02 0.167E+00 -.493E+01 0.214E+01 -.129E-04 -.738E-04 0.288E-04
0.448E+01 -.351E+02 -.734E+02 -.425E+01 0.357E+02 0.788E+02 -.228E+00 -.559E+00 -.532E+01 -.164E-04 -.252E-04 -.327E-06
0.623E+02 -.143E+02 -.411E+00 -.671E+02 0.120E+02 -.693E+00 0.474E+01 0.232E+01 0.111E+01 0.107E-04 -.171E-04 0.124E-04
-.353E+02 -.887E+02 0.867E+02 0.374E+02 0.949E+02 -.917E+02 -.206E+01 -.627E+01 0.504E+01 -.233E-04 -.847E-04 0.379E-05
-.369E+02 -.901E+02 -.712E+02 0.373E+02 0.962E+02 0.769E+02 -.345E+00 -.605E+01 -.570E+01 -.142E-04 -.842E-04 -.373E-04
-.458E+02 0.149E+02 0.511E+02 0.466E+02 -.151E+02 -.541E+02 -.726E+00 0.157E+00 0.299E+01 0.329E-04 0.322E-04 -.417E-04
-.706E+02 0.255E+02 -.192E+02 0.731E+02 -.263E+02 0.209E+02 -.243E+01 0.839E+00 -.171E+01 0.496E-04 0.982E-06 -.104E-04
0.379E+02 0.429E+02 -.451E+00 -.405E+02 -.442E+02 0.144E+01 0.263E+01 0.134E+01 -.987E+00 -.749E-04 0.193E-05 -.961E-05
0.763E+01 0.832E+00 0.518E+02 -.817E+01 0.974E+00 -.543E+02 0.543E+00 -.180E+01 0.249E+01 -.462E-04 0.522E-04 -.423E-04
0.385E+02 -.319E+01 -.270E+02 -.408E+02 0.520E+01 0.272E+02 0.231E+01 -.202E+01 -.210E+00 -.636E-04 0.454E-04 -.935E-05
0.190E+02 0.565E+02 -.248E+02 -.201E+02 -.594E+02 0.252E+02 0.110E+01 0.287E+01 -.405E+00 -.297E-04 -.219E-04 -.308E-05
-.273E+02 -.583E+02 -.550E+02 0.287E+02 0.654E+02 0.567E+02 -.130E+01 -.695E+01 -.170E+01 -.158E-06 0.360E-04 0.116E-04
-.753E+02 0.574E+02 -.449E+02 0.812E+02 -.618E+02 0.464E+02 -.573E+01 0.422E+01 -.151E+01 0.208E-04 -.126E-05 -.214E-05
-.699E+02 0.114E+02 0.645E+02 0.750E+02 -.992E+01 -.693E+02 -.515E+01 -.153E+01 0.476E+01 0.485E-04 0.360E-04 -.368E-04
-.347E+02 0.828E+02 -.330E+02 0.366E+02 -.881E+02 0.373E+02 -.194E+01 0.536E+01 -.429E+01 0.140E-04 -.251E-04 0.360E-04
-----------------------------------------------------------------------------------------------
0.394E+02 -.589E+02 -.325E+02 0.227E-12 -.284E-13 0.789E-12 -.394E+02 0.589E+02 0.325E+02 0.490E-03 0.189E-02 -.230E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15283 10.57509 4.64732 0.003891 -0.000467 -0.005499
7.71129 7.97105 3.91612 0.005184 -0.005171 0.001909
3.80513 9.14952 3.16669 0.002225 0.001815 0.002879
19.65370 12.74261 7.54183 -0.000113 0.012579 0.005536
16.75685 11.58807 7.56365 -0.003188 0.008388 -0.002507
18.15476 15.48508 7.54117 -0.005754 -0.000436 -0.000584
7.77074 9.83456 4.02116 -0.021403 -0.003278 -0.020278
4.75113 10.74402 3.43311 0.000949 -0.000407 0.003636
10.51570 10.81882 5.16206 -0.028864 0.004215 -0.002314
13.18955 9.52835 5.17153 0.004488 -0.016860 -0.008506
10.94698 8.47705 7.02828 0.000919 -0.010739 0.006890
18.46872 11.46604 6.82498 0.010490 -0.025814 0.017816
19.58158 14.47584 6.86966 0.000674 -0.005749 0.001825
19.37879 8.41345 6.76916 0.012499 0.016836 0.056195
17.43238 6.38429 5.71187 0.000391 0.060962 0.061166
17.27583 7.30089 8.63419 0.127761 0.066513 0.177207
8.14831 10.49503 2.55305 0.008614 -0.010254 0.001042
8.97048 10.23926 5.08400 0.044006 0.015954 0.016700
5.48521 11.25866 2.01786 -0.009026 0.006940 -0.011268
3.69168 11.96720 3.83824 -0.006169 -0.002868 0.006559
18.39632 11.63199 5.18056 -0.011250 -0.002477 0.002158
19.06170 9.97103 7.18851 -0.001663 0.014149 -0.013979
19.45251 14.25988 5.21238 -0.000430 0.006860 -0.002485
21.00964 15.30414 7.10314 0.002349 -0.009322 -0.018985
11.55784 9.56098 5.78670 0.003098 0.008651 -0.005796
10.07096 9.23115 8.30926 0.014950 0.006945 0.009250
13.84883 11.12214 5.26372 0.012768 0.002350 -0.030131
18.01952 7.37004 7.04331 -0.019393 -0.049676 -0.108271
18.33866 7.67961 9.94157 -0.289343 -0.066101 -0.183710
18.47930 5.13070 5.15159 0.055931 -0.076290 0.014156
5.80453 10.00251 5.52430 0.000443 0.005359 0.001299
6.38876 11.59188 5.00923 -0.001475 -0.000702 -0.001990
7.38376 10.89887 2.09143 -0.005394 -0.000629 -0.002426
7.55657 7.50999 4.90304 -0.004561 -0.001866 0.003584
8.66298 7.59017 3.51466 -0.004728 0.000175 0.001671
6.90834 7.62987 3.24513 -0.004263 -0.000875 -0.001968
3.01021 9.27418 2.41550 -0.002806 0.000849 -0.002186
3.33869 8.79498 4.09933 -0.004254 -0.000423 -0.000385
4.47755 8.35351 2.81247 -0.003408 -0.000620 0.000532
4.93074 11.72292 1.37072 0.001078 -0.004009 0.007120
2.84001 11.71903 4.22876 0.005438 -0.000665 -0.000534
11.00712 11.21924 3.81377 0.001574 0.000176 0.005900
10.48087 11.99619 6.07786 -0.001189 -0.005614 -0.001225
13.90990 8.47975 5.96051 -0.002828 0.000936 -0.006186
13.25296 9.18094 3.71966 -0.004945 -0.001058 0.006029
10.00307 7.49396 6.42358 0.000982 -0.001970 -0.003450
12.13087 7.79101 7.61685 -0.000093 0.003471 -0.000161
9.12289 9.56105 8.14362 -0.010304 -0.002232 -0.005474
10.55035 9.84104 8.96848 -0.008973 -0.005233 -0.006777
14.53634 11.42133 4.57487 -0.009399 -0.008955 0.008037
14.02173 11.56702 6.16189 -0.003343 0.006626 0.008654
19.52995 12.77295 8.63826 0.004384 0.001085 -0.004212
20.67599 12.36853 7.35488 0.006863 0.001998 -0.003483
18.76827 12.47749 4.85201 -0.000755 0.004094 -0.001079
16.75907 11.39085 8.64584 0.004415 0.001475 0.010276
16.09719 10.84764 7.08593 0.005092 -0.004506 0.010655
16.32247 12.58667 7.39807 0.002781 -0.009429 0.003835
18.13213 16.49315 7.09944 0.000289 0.005631 -0.000077
18.21601 15.59583 8.63524 0.001933 0.002856 0.000052
17.19266 15.00199 7.31316 -0.000630 0.001577 0.001935
19.69446 15.00749 4.64296 0.000117 -0.005267 0.001822
21.02076 16.00353 7.77332 0.000066 0.018219 0.015108
19.72366 8.31216 5.31898 0.003422 -0.002371 -0.018929
20.55411 8.00603 7.59284 -0.002162 0.002069 -0.010915
16.17889 5.74758 6.20688 -0.007228 -0.001873 0.001937
17.18668 7.24298 4.52058 0.000362 0.010294 -0.011052
16.16099 8.28904 8.73403 -0.007879 -0.008341 -0.003904
16.76340 5.91313 8.81524 -0.006175 -0.023960 -0.004482
18.52943 8.64926 10.16683 0.035975 0.121457 0.032394
19.14318 7.09743 10.14047 0.151529 -0.088916 0.039357
19.21926 5.35242 4.48874 -0.018449 -0.005442 0.008379
18.76662 4.37393 5.77109 -0.026094 0.049365 -0.048290
-----------------------------------------------------------------------------------
total drift: -0.012267 -0.012174 0.020850
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5094871423 eV
energy without entropy= -383.5590958042 energy(sigma->0) = -383.52602336
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.317 1.947
9 0.677 0.960 0.265 1.903
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.896
16 0.679 0.978 0.236 1.893
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.961 2.242 0.014 3.218
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.162 0.004 0.000 0.166
70 0.162 0.004 0.000 0.167
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 734.168
User time (sec): 647.186
System time (sec): 86.983
Elapsed time (sec): 733.627
Maximum memory used (kb): 1305452.
Average memory used (kb): N/A
Minor page faults: 403312
Major page faults: 0
Voluntary context switches: 12310