./iterations/neb0_image02_iter16_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 01:35:21
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- 17 1.65 18 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 1.50 22 1.64 28 1.74
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.72 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 0.368 0.469- 14 1.74 15 1.75 16 1.76
29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.72
30 0.616 0.257 0.344- 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 0.376 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 0.569 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 1.50
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 0.415 0.582- 16 1.49
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.433 0.678- 29 1.02
70 0.638 0.355 0.676- 29 1.02
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)
0.205070210 0.528741210 0.309826970
0.257053730 0.398586220 0.261019370
0.126845330 0.457470770 0.211100270
0.655098250 0.637081340 0.502807220
0.558536260 0.579415000 0.504119020
0.605164790 0.774235860 0.502738090
0.259005120 0.491763810 0.268089390
0.158366370 0.537206890 0.228859620
0.350511860 0.540953700 0.344106310
0.439641990 0.476412590 0.344791840
0.364886680 0.423847900 0.468525350
0.615611440 0.573252930 0.454959740
0.652736760 0.723748020 0.458008960
0.645925350 0.420668830 0.451321120
0.581096860 0.319218560 0.380894000
0.575892890 0.365123060 0.575672090
0.271613260 0.524825350 0.170265610
0.299039600 0.511978170 0.338965400
0.182865600 0.562966000 0.134553420
0.123051000 0.598373840 0.255803840
0.613279680 0.581574190 0.345315950
0.635353570 0.498536430 0.479214230
0.648419940 0.712999990 0.347498370
0.700337690 0.765153940 0.473597780
0.385249550 0.478043680 0.385711730
0.335712520 0.461584860 0.553926410
0.461622590 0.556103060 0.350971910
0.600626440 0.368469910 0.469480470
0.611146230 0.383919290 0.662759410
0.616037450 0.256535720 0.343562100
0.193486550 0.500100640 0.368292250
0.212948380 0.579559000 0.333985650
0.246107790 0.544946160 0.139455530
0.251902680 0.375547110 0.326818780
0.288768050 0.379511980 0.234270580
0.230287400 0.381457930 0.216329130
0.100336910 0.463694620 0.161031420
0.111309640 0.439742880 0.273294900
0.149268990 0.417680350 0.187480680
0.164390760 0.586128090 0.091375360
0.094671530 0.585980760 0.281862690
0.366873950 0.560912810 0.254251380
0.349355050 0.599763540 0.405125100
0.463665450 0.424049770 0.397405120
0.441773340 0.459113860 0.248068990
0.333396740 0.374683470 0.428253610
0.404332230 0.389552940 0.507801600
0.304102010 0.478097020 0.542964190
0.351697600 0.492023720 0.597891450
0.484510770 0.571113720 0.305080580
0.467444310 0.578358540 0.410839790
0.650984480 0.638648710 0.575894420
0.689178420 0.618368810 0.490372100
0.625632690 0.623904230 0.323450090
0.558653050 0.569491800 0.576248820
0.536520080 0.542438720 0.472280320
0.544084440 0.629356590 0.493168780
0.604404190 0.824649300 0.473296830
0.607209340 0.779751400 0.575682440
0.573099530 0.750070190 0.487519720
0.656475370 0.750386530 0.309545300
0.700704890 0.800169080 0.518254460
0.657460460 0.415593500 0.354560910
0.685114080 0.400285000 0.506140660
0.539285840 0.287311420 0.413776410
0.572875600 0.362121790 0.301357610
0.538716760 0.414518400 0.582215800
0.558742300 0.295679680 0.587681560
0.617698590 0.432533460 0.677831870
0.638171470 0.354808370 0.676038860
0.640654880 0.267626410 0.299345510
0.625582250 0.218779500 0.384800890
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)
0.20507021 0.52874121 0.30982697
0.25705373 0.39858622 0.26101937
0.12684533 0.45747077 0.21110027
0.65509825 0.63708134 0.50280722
0.55853626 0.57941500 0.50411902
0.60516479 0.77423586 0.50273809
0.25900512 0.49176381 0.26808939
0.15836637 0.53720689 0.22885962
0.35051186 0.54095370 0.34410631
0.43964199 0.47641259 0.34479184
0.36488668 0.42384790 0.46852535
0.61561144 0.57325293 0.45495974
0.65273676 0.72374802 0.45800896
0.64592535 0.42066883 0.45132112
0.58109686 0.31921856 0.38089400
0.57589289 0.36512306 0.57567209
0.27161326 0.52482535 0.17026561
0.29903960 0.51197817 0.33896540
0.18286560 0.56296600 0.13455342
0.12305100 0.59837384 0.25580384
0.61327968 0.58157419 0.34531595
0.63535357 0.49853643 0.47921423
0.64841994 0.71299999 0.34749837
0.70033769 0.76515394 0.47359778
0.38524955 0.47804368 0.38571173
0.33571252 0.46158486 0.55392641
0.46162259 0.55610306 0.35097191
0.60062644 0.36846991 0.46948047
0.61114623 0.38391929 0.66275941
0.61603745 0.25653572 0.34356210
0.19348655 0.50010064 0.36829225
0.21294838 0.57955900 0.33398565
0.24610779 0.54494616 0.13945553
0.25190268 0.37554711 0.32681878
0.28876805 0.37951198 0.23427058
0.23028740 0.38145793 0.21632913
0.10033691 0.46369462 0.16103142
0.11130964 0.43974288 0.27329490
0.14926899 0.41768035 0.18748068
0.16439076 0.58612809 0.09137536
0.09467153 0.58598076 0.28186269
0.36687395 0.56091281 0.25425138
0.34935505 0.59976354 0.40512510
0.46366545 0.42404977 0.39740512
0.44177334 0.45911386 0.24806899
0.33339674 0.37468347 0.42825361
0.40433223 0.38955294 0.50780160
0.30410201 0.47809702 0.54296419
0.35169760 0.49202372 0.59789145
0.48451077 0.57111372 0.30508058
0.46744431 0.57835854 0.41083979
0.65098448 0.63864871 0.57589442
0.68917842 0.61836881 0.49037210
0.62563269 0.62390423 0.32345009
0.55865305 0.56949180 0.57624882
0.53652008 0.54243872 0.47228032
0.54408444 0.62935659 0.49316878
0.60440419 0.82464930 0.47329683
0.60720934 0.77975140 0.57568244
0.57309953 0.75007019 0.48751972
0.65647537 0.75038653 0.30954530
0.70070489 0.80016908 0.51825446
0.65746046 0.41559350 0.35456091
0.68511408 0.40028500 0.50614066
0.53928584 0.28731142 0.41377641
0.57287560 0.36212179 0.30135761
0.53871676 0.41451840 0.58221580
0.55874230 0.29567968 0.58768156
0.61769859 0.43253346 0.67783187
0.63817147 0.35480837 0.67603886
0.64065488 0.26762641 0.29934551
0.62558225 0.21877950 0.38480089
position of ions in cartesian coordinates (Angst):
6.15210630 10.57482420 4.64740455
7.71161190 7.97172440 3.91529055
3.80535990 9.14941540 3.16650405
19.65294750 12.74162680 7.54210830
16.75608780 11.58830000 7.56178530
18.15494370 15.48471720 7.54107135
7.77015360 9.83527620 4.02134085
4.75099110 10.74413780 3.43289430
10.51535580 10.81907400 5.16159465
13.18925970 9.52825180 5.17187760
10.94660040 8.47695800 7.02788025
18.46834320 11.46505860 6.82439610
19.58210280 14.47496040 6.87013440
19.37776050 8.41337660 6.76981680
17.43290580 6.38437120 5.71341000
17.27678670 7.30246120 8.63508135
8.14839780 10.49650700 2.55398415
8.97118800 10.23956340 5.08448100
5.48596800 11.25932000 2.01830130
3.69153000 11.96747680 3.83705760
18.39839040 11.63148380 5.17973925
19.06060710 9.97072860 7.18821345
19.45259820 14.25999980 5.21247555
21.01013070 15.30307880 7.10396670
11.55748650 9.56087360 5.78567595
10.07137560 9.23169720 8.30889615
13.84867770 11.12206120 5.26457865
18.01879320 7.36939820 7.04220705
18.33438690 7.67838580 9.94139115
18.48112350 5.13071440 5.15343150
5.80459650 10.00201280 5.52438375
6.38845140 11.59118000 5.00978475
7.38323370 10.89892320 2.09183295
7.55708040 7.51094220 4.90228170
8.66304150 7.59023960 3.51405870
6.90862200 7.62915860 3.24493695
3.01010730 9.27389240 2.41547130
3.33928920 8.79485760 4.09942350
4.47806970 8.35360700 2.81221020
4.93172280 11.72256180 1.37063040
2.84014590 11.71961520 4.22794035
11.00621850 11.21825620 3.81377070
10.48065150 11.99527080 6.07687650
13.90996350 8.48099540 5.96107680
13.25320020 9.18227720 3.72103485
10.00190220 7.49366940 6.42380415
12.12996690 7.79105880 7.61702400
9.12306030 9.56194040 8.14446285
10.55092800 9.84047440 8.96837175
14.53532310 11.42227440 4.57620870
14.02332930 11.56717080 6.16259685
19.52953440 12.77297420 8.63841630
20.67535260 12.36737620 7.35558150
18.76898070 12.47808460 4.85175135
16.75959150 11.38983600 8.64373230
16.09560240 10.84877440 7.08420480
16.32253320 12.58713180 7.39753170
18.13212570 16.49298600 7.09945245
18.21628020 15.59502800 8.63523660
17.19298590 15.00140380 7.31279580
19.69426110 15.00773060 4.64317950
21.02114670 16.00338160 7.77381690
19.72381380 8.31187000 5.31841365
20.55342240 8.00570000 7.59210990
16.17857520 5.74622840 6.20664615
17.18626800 7.24243580 4.52036415
16.16150280 8.29036800 8.73323700
16.76226900 5.91359360 8.81522340
18.53095770 8.65066920 10.16747805
19.14514410 7.09616740 10.14058290
19.21964640 5.35252820 4.49018265
18.76746750 4.37559000 5.77201335
--------------------------------------------------------------------------------------------------------
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 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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 2392
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) : 0.1448108E+04 (-0.4419371E+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 = 13993.89030084
-Hartree energ DENC = -19512.23142532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78499910
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00863486
eigenvalues EBANDS = -1103.19479408
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.10766759 eV
energy without entropy = 1448.09903273 energy(sigma->0) = 1448.10478930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223629E+04 (-0.1146985E+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 = 13993.89030084
-Hartree energ DENC = -19512.23142532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78499910
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05694806
eigenvalues EBANDS = -2326.87170059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.47907428 eV
energy without entropy = 224.42212622 energy(sigma->0) = 224.46009159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5873419E+03 (-0.5842093E+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 = 13993.89030084
-Hartree energ DENC = -19512.23142532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78499910
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03523495
eigenvalues EBANDS = -2914.19186350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.86280174 eV
energy without entropy = -362.89803669 energy(sigma->0) = -362.87454673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7060365E+02 (-0.7036663E+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 = 13993.89030084
-Hartree energ DENC = -19512.23142532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78499910
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03931364
eigenvalues EBANDS = -2984.79959325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46645280 eV
energy without entropy = -433.50576645 energy(sigma->0) = -433.47955735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1583991E+01 (-0.1581400E+01)
number of electron 184.0000037 magnetization
augmentation part 8.2861615 magnetization
Broyden mixing:
rms(total) = 0.42614E+01 rms(broyden)= 0.42589E+01
rms(prec ) = 0.44215E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -19512.23142532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78499910
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03952528
eigenvalues EBANDS = -2986.38379625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.05044417 eV
energy without entropy = -435.08996945 energy(sigma->0) = -435.06361926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596366E+02 (-0.1480166E+02)
number of electron 184.0000032 magnetization
augmentation part 6.3920284 magnetization
Broyden mixing:
rms(total) = 0.20793E+01 rms(broyden)= 0.20786E+01
rms(prec ) = 0.21177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -19940.97296322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.09457462
PAW double counting = 10123.45144643 -9977.96058850
entropy T*S EENTRO = 0.04997496
eigenvalues EBANDS = -2531.88123162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08678089 eV
energy without entropy = -389.13675586 energy(sigma->0) = -389.10343921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3469339E+01 (-0.1335314E+01)
number of electron 184.0000032 magnetization
augmentation part 6.1007960 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
1.2894 1.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -20083.77863039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.30615907
PAW double counting = 15016.97564965 -14872.20648571
entropy T*S EENTRO = 0.03195731
eigenvalues EBANDS = -2393.07809777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61744141 eV
energy without entropy = -385.64939872 energy(sigma->0) = -385.62809385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1478125E+01 (-0.2015222E+00)
number of electron 184.0000033 magnetization
augmentation part 6.1961067 magnetization
Broyden mixing:
rms(total) = 0.42877E+00 rms(broyden)= 0.42870E+00
rms(prec ) = 0.44803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
2.2710 1.0742 1.0742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -20157.20381916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.31015166
PAW double counting = 17245.86711977 -17101.30936297
entropy T*S EENTRO = 0.04873494
eigenvalues EBANDS = -2321.98414728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13931661 eV
energy without entropy = -384.18805155 energy(sigma->0) = -384.15556159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5502950E+00 (-0.1033958E+00)
number of electron 184.0000031 magnetization
augmentation part 6.1680545 magnetization
Broyden mixing:
rms(total) = 0.11590E+00 rms(broyden)= 0.11574E+00
rms(prec ) = 0.13522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3176
2.3183 1.0432 1.0432 0.8657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -20239.84065963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48820054
PAW double counting = 18921.86459534 -18777.61318798
entropy T*S EENTRO = 0.03743015
eigenvalues EBANDS = -2242.65740645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58902159 eV
energy without entropy = -383.62645174 energy(sigma->0) = -383.60149830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6158403E-01 (-0.2016470E-01)
number of electron 184.0000032 magnetization
augmentation part 6.1568193 magnetization
Broyden mixing:
rms(total) = 0.11393E+00 rms(broyden)= 0.11378E+00
rms(prec ) = 0.13178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1567
2.2852 1.1898 0.9128 0.9128 0.4827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -20257.77933492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99454150
PAW double counting = 19007.27611778 -18863.00046694
entropy T*S EENTRO = 0.05061017
eigenvalues EBANDS = -2225.20091158
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52743755 eV
energy without entropy = -383.57804772 energy(sigma->0) = -383.54430761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2051979E-01 (-0.2765346E-01)
number of electron 184.0000032 magnetization
augmentation part 6.1579483 magnetization
Broyden mixing:
rms(total) = 0.91950E-01 rms(broyden)= 0.91660E-01
rms(prec ) = 0.10883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1475
2.2488 1.3512 1.0649 1.0649 0.8797 0.2756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -20264.10505568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07372466
PAW double counting = 18989.94161512 -18845.63464005
entropy T*S EENTRO = 0.05553800
eigenvalues EBANDS = -2218.97010625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50691776 eV
energy without entropy = -383.56245576 energy(sigma->0) = -383.52543043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1751824E-01 (-0.1708690E-01)
number of electron 184.0000033 magnetization
augmentation part 6.1583642 magnetization
Broyden mixing:
rms(total) = 0.10595E+00 rms(broyden)= 0.10569E+00
rms(prec ) = 0.12002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0691
2.1678 1.6862 1.0604 1.0604 0.6041 0.6041 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -20278.63964836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33043778
PAW double counting = 18989.53650415 -18845.17691741
entropy T*S EENTRO = 0.05451120
eigenvalues EBANDS = -2204.72629333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48939953 eV
energy without entropy = -383.54391073 energy(sigma->0) = -383.50756993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1729158E-01 (-0.3518262E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1545297 magnetization
Broyden mixing:
rms(total) = 0.62635E-01 rms(broyden)= 0.62295E-01
rms(prec ) = 0.75974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1391
2.2939 2.2939 1.1180 1.1180 0.8843 0.5666 0.5666 0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -20285.42643684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45806852
PAW double counting = 18983.96783067 -18839.59283248
entropy T*S EENTRO = 0.05208139
eigenvalues EBANDS = -2198.06282564
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47210795 eV
energy without entropy = -383.52418934 energy(sigma->0) = -383.48946841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1523152E-01 (-0.2612933E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1532806 magnetization
Broyden mixing:
rms(total) = 0.34310E-01 rms(broyden)= 0.34156E-01
rms(prec ) = 0.44274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1591
2.5873 2.5873 1.0790 1.0790 0.8808 0.8808 0.5321 0.5321 0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -20304.59297725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77412518
PAW double counting = 18970.70926048 -18826.28551049
entropy T*S EENTRO = 0.05113969
eigenvalues EBANDS = -2179.24492047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45687643 eV
energy without entropy = -383.50801612 energy(sigma->0) = -383.47392299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2097639E-02 (-0.1238300E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1494485 magnetization
Broyden mixing:
rms(total) = 0.18955E-01 rms(broyden)= 0.18862E-01
rms(prec ) = 0.27799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
2.8525 2.6082 1.1494 1.1494 0.8955 0.8955 0.5703 0.5703 0.5618 0.2735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -20317.23070636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97227852
PAW double counting = 18960.71693808 -18816.27380184
entropy T*S EENTRO = 0.04905177
eigenvalues EBANDS = -2166.82054539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45477879 eV
energy without entropy = -383.50383056 energy(sigma->0) = -383.47112938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5074363E-02 (-0.7139798E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1489288 magnetization
Broyden mixing:
rms(total) = 0.15090E-01 rms(broyden)= 0.15069E-01
rms(prec ) = 0.21656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
3.2234 2.5289 1.2102 1.2102 1.0541 0.8816 0.8816 0.5656 0.5656 0.2736
0.4434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -20325.37446289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06071446
PAW double counting = 18946.62956818 -18802.17784896
entropy T*S EENTRO = 0.04991318
eigenvalues EBANDS = -2158.77974357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45985315 eV
energy without entropy = -383.50976634 energy(sigma->0) = -383.47649088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7275395E-02 (-0.2634866E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1492449 magnetization
Broyden mixing:
rms(total) = 0.13563E-01 rms(broyden)= 0.13543E-01
rms(prec ) = 0.18234E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
3.9850 2.5076 1.6883 1.2458 1.2458 0.9210 0.9210 0.9446 0.5634 0.5634
0.2738 0.4380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -20332.21341664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11240736
PAW double counting = 18931.14888854 -18786.68951879
entropy T*S EENTRO = 0.04955970
eigenvalues EBANDS = -2152.00705516
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46712855 eV
energy without entropy = -383.51668825 energy(sigma->0) = -383.48364845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1347864E-01 (-0.3849111E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1487204 magnetization
Broyden mixing:
rms(total) = 0.77341E-02 rms(broyden)= 0.77249E-02
rms(prec ) = 0.10089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3536
4.7749 2.5179 2.2113 1.3582 1.1114 1.1114 0.8821 0.8821 0.9229 0.5580
0.5580 0.2738 0.4351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -20342.58716331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18225556
PAW double counting = 18915.08944982 -18770.62579660
entropy T*S EENTRO = 0.04991271
eigenvalues EBANDS = -2141.72127181
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48060719 eV
energy without entropy = -383.53051990 energy(sigma->0) = -383.49724476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8384649E-02 (-0.1740564E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1488375 magnetization
Broyden mixing:
rms(total) = 0.53042E-02 rms(broyden)= 0.52981E-02
rms(prec ) = 0.66925E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
5.2043 2.4808 2.4808 1.2398 1.1365 1.1365 0.9839 0.9839 0.8004 0.8004
0.5596 0.5596 0.2738 0.4343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -20346.62164323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19704773
PAW double counting = 18912.21534413 -18767.75151898
entropy T*S EENTRO = 0.04974170
eigenvalues EBANDS = -2137.70996961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48899184 eV
energy without entropy = -383.53873354 energy(sigma->0) = -383.50557241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5960418E-02 (-0.5426302E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1481853 magnetization
Broyden mixing:
rms(total) = 0.57739E-02 rms(broyden)= 0.57585E-02
rms(prec ) = 0.66861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4100
5.7853 2.6422 2.5274 1.2388 1.2066 1.2066 1.0353 1.0353 0.9171 0.9171
0.8090 0.5602 0.5602 0.2738 0.4346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -20348.14988205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19937394
PAW double counting = 18917.84275189 -18773.38028038
entropy T*S EENTRO = 0.04980156
eigenvalues EBANDS = -2136.18872366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49495226 eV
energy without entropy = -383.54475382 energy(sigma->0) = -383.51155278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4761854E-02 (-0.1995002E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1482967 magnetization
Broyden mixing:
rms(total) = 0.29695E-02 rms(broyden)= 0.29675E-02
rms(prec ) = 0.37125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4880
6.5213 3.0793 2.3743 2.1228 1.1868 1.1868 1.0120 1.0120 0.9341 0.9341
0.8081 0.8081 0.5603 0.5603 0.2738 0.4346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -20349.37573064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19615217
PAW double counting = 18921.95801983 -18777.49449850
entropy T*S EENTRO = 0.04985576
eigenvalues EBANDS = -2134.96551918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49971411 eV
energy without entropy = -383.54956988 energy(sigma->0) = -383.51633270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5672999E-02 (-0.3646092E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1482663 magnetization
Broyden mixing:
rms(total) = 0.14708E-02 rms(broyden)= 0.14664E-02
rms(prec ) = 0.19236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5189
7.1831 3.3811 2.2578 2.2578 0.9589 0.9589 1.1901 1.1901 1.0619 1.0619
0.8676 0.8676 0.7558 0.5601 0.5601 0.2738 0.4347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -20350.18016417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18715368
PAW double counting = 18927.16630437 -18782.70198321
entropy T*S EENTRO = 0.04983618
eigenvalues EBANDS = -2134.15854041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50538711 eV
energy without entropy = -383.55522330 energy(sigma->0) = -383.52199917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1744379E-02 (-0.5093049E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1481624 magnetization
Broyden mixing:
rms(total) = 0.10106E-02 rms(broyden)= 0.10099E-02
rms(prec ) = 0.13634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5828
7.5911 3.8398 2.3583 2.3583 1.5337 1.3720 1.0178 1.0178 1.0627 1.0627
0.8970 0.8970 0.8271 0.8271 0.5601 0.5601 0.2738 0.4346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -20350.46554513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18517710
PAW double counting = 18927.52276837 -18783.05845289
entropy T*S EENTRO = 0.04980525
eigenvalues EBANDS = -2133.87289062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50713149 eV
energy without entropy = -383.55693674 energy(sigma->0) = -383.52373324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2123156E-02 (-0.1187933E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1481151 magnetization
Broyden mixing:
rms(total) = 0.73926E-03 rms(broyden)= 0.73836E-03
rms(prec ) = 0.90159E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6125
7.8097 4.3415 2.5471 2.5471 1.5652 1.5652 0.9747 0.9747 1.1004 1.0503
1.0503 0.8748 0.8748 0.7667 0.7667 0.5601 0.5601 0.2738 0.4346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -20350.59262663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18054006
PAW double counting = 18927.03643392 -18782.57203390
entropy T*S EENTRO = 0.04980725
eigenvalues EBANDS = -2133.74338179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50925465 eV
energy without entropy = -383.55906190 energy(sigma->0) = -383.52585706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6786014E-03 (-0.2381734E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1480730 magnetization
Broyden mixing:
rms(total) = 0.69245E-03 rms(broyden)= 0.69214E-03
rms(prec ) = 0.79582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6586
8.1819 4.7103 2.6637 2.6637 1.8154 1.5134 1.0366 1.0366 1.1500 1.1500
1.1763 0.9031 0.9031 0.8308 0.8308 0.7767 0.5601 0.5601 0.2738 0.4346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -20350.64754448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17992770
PAW double counting = 18926.62689152 -18782.16246372
entropy T*S EENTRO = 0.04980795
eigenvalues EBANDS = -2133.68855865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50993325 eV
energy without entropy = -383.55974119 energy(sigma->0) = -383.52653590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3869399E-03 (-0.2244148E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1481600 magnetization
Broyden mixing:
rms(total) = 0.45662E-03 rms(broyden)= 0.45601E-03
rms(prec ) = 0.51953E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6323
8.2700 4.9977 2.6080 2.6080 1.8277 1.3445 1.3445 1.0220 1.0220 1.1703
1.1703 0.8640 0.8640 0.8759 0.8759 0.7919 0.7919 0.5601 0.5601 0.2738
0.4346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -20350.69364217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17952814
PAW double counting = 18925.80721125 -18781.34269986
entropy T*S EENTRO = 0.04981218
eigenvalues EBANDS = -2133.64253618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51032019 eV
energy without entropy = -383.56013237 energy(sigma->0) = -383.52692425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6622406E-04 (-0.2807235E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1481493 magnetization
Broyden mixing:
rms(total) = 0.38404E-03 rms(broyden)= 0.38389E-03
rms(prec ) = 0.43456E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6384
8.3880 5.1456 2.7052 2.7052 1.7893 1.3884 1.3884 1.0595 1.0595 1.0178
1.0178 1.1393 1.1393 0.9177 0.9177 0.8194 0.8194 0.7985 0.5601 0.5601
0.2738 0.4346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -20350.70488119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17963597
PAW double counting = 18926.20264112 -18781.73828806
entropy T*S EENTRO = 0.04981113
eigenvalues EBANDS = -2133.63131182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51038641 eV
energy without entropy = -383.56019754 energy(sigma->0) = -383.52699012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1003216E-03 (-0.2616284E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1481544 magnetization
Broyden mixing:
rms(total) = 0.37911E-03 rms(broyden)= 0.37847E-03
rms(prec ) = 0.43013E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6896
8.5593 5.7003 3.1219 2.4759 2.0679 2.0679 1.1189 1.1189 1.0477 1.0477
1.0966 1.0966 0.2738 0.5601 0.5601 0.4346 1.1050 1.1050 0.8681 0.8681
0.9942 0.7867 0.7867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -20350.71205359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17939708
PAW double counting = 18926.09545731 -18781.63112749
entropy T*S EENTRO = 0.04981276
eigenvalues EBANDS = -2133.62397924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51048673 eV
energy without entropy = -383.56029949 energy(sigma->0) = -383.52709099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1010340E-03 (-0.3521139E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1481260 magnetization
Broyden mixing:
rms(total) = 0.18892E-03 rms(broyden)= 0.18843E-03
rms(prec ) = 0.21319E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7156
8.5996 6.0881 3.4945 2.4854 2.4854 1.7298 1.7298 1.0938 1.0938 1.0216
1.0216 1.1465 1.0979 1.0979 0.2738 0.5601 0.5601 0.4346 0.9021 0.9021
0.8877 0.8877 0.7903 0.7903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -20350.72785845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17953290
PAW double counting = 18926.19749063 -18781.73323557
entropy T*S EENTRO = 0.04980876
eigenvalues EBANDS = -2133.60833248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51058777 eV
energy without entropy = -383.56039653 energy(sigma->0) = -383.52719069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4158770E-04 (-0.1264029E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1481164 magnetization
Broyden mixing:
rms(total) = 0.15986E-03 rms(broyden)= 0.15923E-03
rms(prec ) = 0.17421E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7229
8.6597 6.2060 3.7912 2.5566 2.5566 1.7946 1.7946 1.2172 1.2172 1.0427
1.0427 0.2738 1.1150 1.1150 1.0099 1.0099 0.5601 0.5601 0.4346 1.0067
0.8810 0.8810 0.7825 0.7818 0.7818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -20350.73945031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17968046
PAW double counting = 18926.15502444 -18781.69080968
entropy T*S EENTRO = 0.04980992
eigenvalues EBANDS = -2133.59689062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51062935 eV
energy without entropy = -383.56043928 energy(sigma->0) = -383.52723266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1960959E-04 (-0.1074090E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1481204 magnetization
Broyden mixing:
rms(total) = 0.94325E-04 rms(broyden)= 0.94241E-04
rms(prec ) = 0.10376E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7307
8.7774 6.3313 4.1073 2.5517 2.5517 1.7662 1.7662 1.1607 1.1607 1.5309
1.0137 1.0137 1.1888 1.1888 0.2738 0.5601 0.5601 0.4346 1.0166 1.0166
0.9027 0.9027 0.8141 0.8141 0.7971 0.7971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -20350.74692447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17971851
PAW double counting = 18926.10716251 -18781.64289661
entropy T*S EENTRO = 0.04981202
eigenvalues EBANDS = -2133.58952736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51064896 eV
energy without entropy = -383.56046098 energy(sigma->0) = -383.52725297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1082442E-04 (-0.5639542E-07)
number of electron 184.0000032 magnetization
augmentation part 6.1481249 magnetization
Broyden mixing:
rms(total) = 0.11988E-03 rms(broyden)= 0.11984E-03
rms(prec ) = 0.12546E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7254
8.7587 6.5775 4.2690 2.7530 2.5173 1.8231 1.7411 1.7411 1.1490 1.1490
1.0190 1.0190 1.1681 1.1681 0.2738 0.5601 0.5601 0.4346 0.9103 0.9103
1.0028 1.0028 0.8268 0.8268 0.8328 0.7952 0.7952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -20350.74906184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17962784
PAW double counting = 18926.09575079 -18781.63143234
entropy T*S EENTRO = 0.04981238
eigenvalues EBANDS = -2133.58736307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51065979 eV
energy without entropy = -383.56047217 energy(sigma->0) = -383.52726392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4304635E-05 (-0.1855193E-07)
number of electron 184.0000032 magnetization
augmentation part 6.1481249 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.89030084
-Hartree energ DENC = -20350.74958766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17960260
PAW double counting = 18926.11696195 -18781.65263801
entropy T*S EENTRO = 0.04981184
eigenvalues EBANDS = -2133.58682125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51066409 eV
energy without entropy = -383.56047594 energy(sigma->0) = -383.52726804
--------------------------------------------------------------------------------------------------------
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 -57.5900 2 -57.4245 3 -57.9711 4 -57.6513 5 -57.5687
6 -58.0254 7 -93.0715 8 -93.5264 9 -93.0556 10 -92.7908
11 -92.7781 12 -93.1768 13 -93.5790 14 -93.1363 15 -92.8264
16 -92.7985 17 -79.3716 18 -79.7159 19 -80.4340 20 -80.2509
21 -79.5028 22 -79.8132 23 -80.4993 24 -80.2997 25 -71.9822
26 -72.2305 27 -72.2540 28 -71.9448 29 -72.1624 30 -72.3320
31 -41.7075 32 -41.6138 33 -43.4158 34 -41.2217 35 -41.1756
36 -41.2820 37 -41.7679 38 -41.8020 39 -41.7376 40 -44.7575
41 -44.6928 42 -39.7643 43 -39.7411 44 -39.7021 45 -39.7731
46 -39.7210 47 -39.8093 48 -42.9234 49 -42.9412 50 -42.9196
51 -42.9688 52 -41.7683 53 -41.6816 54 -43.5376 55 -41.3805
56 -41.3181 57 -41.4597 58 -41.8198 59 -41.8498 60 -41.7984
61 -44.8223 62 -44.7414 63 -39.9183 64 -39.8406 65 -39.8449
66 -39.8294 67 -39.7447 68 -39.8021 69 -42.9083 70 -42.9123
71 -43.0420 72 -43.0601
E-fermi : -5.1905 XC(G=0): -1.0367 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0621 2.00000
2 -25.0108 2.00000
3 -24.5157 2.00000
4 -24.4553 2.00000
5 -24.1576 2.00000
6 -24.0656 2.00000
7 -23.6486 2.00000
8 -23.5333 2.00000
9 -20.5245 2.00000
10 -20.5134 2.00000
11 -20.3316 2.00000
12 -20.3248 2.00000
13 -19.5610 2.00000
14 -19.5425 2.00000
15 -17.2976 2.00000
16 -17.2319 2.00000
17 -16.8048 2.00000
18 -16.7036 2.00000
19 -16.3994 2.00000
20 -16.2789 2.00000
21 -13.7145 2.00000
22 -13.5970 2.00000
23 -13.3727 2.00000
24 -13.2350 2.00000
25 -12.8123 2.00000
26 -12.7691 2.00000
27 -12.5647 2.00000
28 -12.5143 2.00000
29 -12.2676 2.00000
30 -12.1416 2.00000
31 -11.7055 2.00000
32 -11.6280 2.00000
33 -11.4512 2.00000
34 -11.3561 2.00000
35 -11.3087 2.00000
36 -11.3070 2.00000
37 -10.5648 2.00000
38 -10.5208 2.00000
39 -10.2456 2.00000
40 -10.1800 2.00000
41 -10.0101 2.00000
42 -9.9277 2.00000
43 -9.8551 2.00000
44 -9.7878 2.00000
45 -9.6617 2.00000
46 -9.6340 2.00000
47 -9.5562 2.00000
48 -9.4950 2.00000
49 -9.4564 2.00000
50 -9.3907 2.00000
51 -9.2768 2.00000
52 -9.1772 2.00000
53 -9.1574 2.00000
54 -9.0998 2.00000
55 -9.0842 2.00000
56 -8.9489 2.00000
57 -8.8031 2.00000
58 -8.7230 2.00000
59 -8.6456 2.00000
60 -8.6360 2.00000
61 -8.4759 2.00000
62 -8.4481 2.00000
63 -8.2272 2.00000
64 -8.1923 2.00000
65 -8.1067 2.00000
66 -8.0773 2.00000
67 -7.9317 2.00000
68 -7.9291 2.00000
69 -7.8598 2.00000
70 -7.7952 2.00000
71 -7.5342 2.00000
72 -7.4716 2.00000
73 -7.4303 2.00000
74 -7.3544 2.00000
75 -7.1964 2.00000
76 -7.1046 2.00000
77 -7.0747 2.00000
78 -7.0424 2.00000
79 -6.8765 2.00000
80 -6.8588 2.00000
81 -6.7693 2.00000
82 -6.7352 2.00000
83 -6.7090 2.00000
84 -6.5696 2.00000
85 -6.0993 2.00000
86 -6.0462 2.00000
87 -5.9583 2.00000
88 -5.8991 2.00001
89 -5.3996 2.05840
90 -5.3928 2.05255
91 -5.3510 1.98125
92 -5.3272 1.90780
93 -0.8342 -0.00000
94 -0.7669 -0.00000
95 -0.3732 -0.00000
96 -0.3360 -0.00000
97 -0.2047 -0.00000
98 -0.1084 -0.00000
99 -0.0583 -0.00000
100 -0.0375 -0.00000
101 0.1428 0.00000
102 0.2416 0.00000
103 0.2853 0.00000
104 0.3368 0.00000
105 0.3765 0.00000
106 0.4070 0.00000
107 0.5144 0.00000
108 0.5237 0.00000
109 0.5460 0.00000
110 0.6038 0.00000
111 0.6379 0.00000
112 0.6622 0.00000
113 0.6753 0.00000
114 0.7001 0.00000
115 0.7514 0.00000
116 0.7666 0.00000
117 0.8007 0.00000
118 0.8179 0.00000
119 0.8316 0.00000
120 0.8476 0.00000
121 0.9066 0.00000
122 0.9209 0.00000
123 0.9228 0.00000
124 1.0399 0.00000
125 1.0510 0.00000
126 1.0826 0.00000
127 1.0969 0.00000
128 1.1122 0.00000
129 1.1474 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.248 -3.071 0.101 0.203 -0.035 0.015 0.032 -0.006
-3.071 1.328 -0.076 -0.160 0.034 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.035 0.034 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5045.08129 3707.18787 5241.60825 607.22487 -453.47423 1366.56516
Hartree 7036.46206 5837.04729 7477.24356 508.44529 -380.63520 1321.82619
E(xc) -723.83349 -724.06961 -723.88296 0.28206 -0.29754 -0.09536
Local -14073.36853-11533.27752-14685.85378 -1107.61240 812.39882 -2690.30558
n-local -65.30110 -62.98417 -64.62611 -0.06992 -0.28876 -1.36627
augment 10.97097 10.21044 10.07069 -0.36328 1.46792 -0.04908
Kinetic 2746.12338 2742.10063 2721.55945 -7.71694 20.76079 3.36740
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1026689 -11.0223128 -11.1181646 0.1896933 -0.0682061 -0.0575361
in kB -1.9764938 -1.9621889 -1.9792524 0.0337691 -0.0121420 -0.0102426
external PRESSURE = -1.9726450 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.949E+02 -.310E+02 -.107E+03 -.938E+02 0.296E+02 0.103E+03 -.113E+01 0.136E+01 0.330E+01 -.561E-04 -.108E-04 0.249E-04
0.536E+02 0.182E+03 0.275E+02 -.533E+02 -.179E+03 -.272E+02 -.314E+00 -.305E+01 -.261E+00 0.222E-04 -.468E-04 -.395E-04
0.151E+03 0.112E+03 0.248E+02 -.149E+03 -.109E+03 -.245E+02 -.165E+01 -.258E+01 -.244E+00 -.551E-05 0.341E-04 0.111E-04
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0.832E+02 -.549E+02 -.884E+02 -.803E+02 0.543E+02 0.872E+02 -.284E+01 0.577E+00 0.125E+01 0.103E-03 -.728E-05 0.687E-04
0.551E+02 -.148E+03 -.633E+02 -.529E+02 0.147E+03 0.620E+02 -.222E+01 0.166E+01 0.125E+01 0.474E-04 -.905E-04 0.541E-04
0.802E+02 0.545E+02 -.178E+01 -.823E+02 -.564E+02 0.162E+00 0.218E+01 0.183E+01 0.161E+01 -.167E-03 -.978E-04 -.291E-03
0.114E+03 0.231E+02 -.219E+02 -.114E+03 -.259E+02 0.235E+02 0.140E+00 0.286E+01 -.161E+01 -.122E-03 0.518E-04 0.875E-04
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-.388E+02 -.874E+02 -.565E+02 0.367E+02 0.870E+02 0.591E+02 0.206E+01 0.403E+00 -.263E+01 0.892E-04 -.555E-04 0.129E-04
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0.575E+02 0.972E+02 0.867E+02 -.594E+02 -.976E+02 -.883E+02 0.180E+01 0.422E+00 0.164E+01 0.272E-03 0.161E-04 0.204E-03
0.806E+02 0.108E+03 -.991E+02 -.820E+02 -.108E+03 0.101E+03 0.142E+01 0.206E+00 -.181E+01 0.240E-03 -.389E-04 -.264E-03
-.911E+02 -.652E+02 0.260E+03 0.127E+03 0.625E+02 -.270E+03 -.360E+02 0.269E+01 0.104E+02 0.685E-04 -.894E-04 -.674E-04
0.690E+02 -.556E+02 -.104E+03 -.759E+02 0.527E+02 0.121E+03 0.687E+01 0.294E+01 -.176E+02 0.157E-03 -.647E-04 -.125E-03
0.600E+02 -.111E+03 0.243E+03 -.262E+02 0.102E+03 -.241E+03 -.338E+02 0.882E+01 -.166E+01 -.541E-04 -.102E-03 0.261E-04
0.229E+03 -.228E+03 -.517E+02 -.213E+03 0.261E+03 0.431E+02 -.159E+02 -.332E+02 0.857E+01 0.664E-04 -.417E-04 0.862E-04
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-.305E+03 -.171E+03 -.279E+02 0.332E+03 0.157E+03 0.451E+01 -.263E+02 0.139E+02 0.234E+02 -.790E-04 -.197E-03 -.340E-04
-.143E+02 0.489E+02 -.589E+01 0.141E+02 -.505E+02 0.625E+01 0.122E+00 0.163E+01 -.355E+00 -.235E-03 -.181E-03 0.885E-04
0.924E+02 0.410E+02 -.201E+03 -.913E+02 -.563E+02 0.204E+03 -.112E+01 0.153E+02 -.312E+01 0.285E-04 -.144E-04 -.131E-04
-.473E+01 -.120E+03 0.631E+02 -.896E+01 0.120E+03 -.677E+02 0.137E+02 -.120E+00 0.464E+01 0.147E-03 -.109E-03 0.101E-03
-.323E+02 0.126E+03 0.247E+00 0.312E+02 -.126E+03 0.110E+00 0.103E+01 0.662E+00 -.409E+00 0.149E-03 -.176E-03 -.518E-04
-.627E+02 0.773E+02 -.209E+03 0.494E+02 -.826E+02 0.214E+03 0.133E+02 0.529E+01 -.589E+01 -.441E-05 -.860E-04 -.203E-03
-.695E+02 0.181E+03 0.992E+02 0.556E+02 -.182E+03 -.105E+03 0.139E+02 0.124E+01 0.597E+01 -.622E-04 0.171E-03 0.937E-04
0.431E+02 0.278E+02 -.719E+02 -.447E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.209E-04 -.493E-05 0.273E-04
0.823E+01 -.737E+02 -.428E+02 -.710E+01 0.786E+02 0.445E+02 -.114E+01 -.485E+01 -.178E+01 -.155E-04 0.968E-05 0.173E-04
0.445E+02 -.463E+02 0.774E+02 -.507E+02 0.497E+02 -.813E+02 0.614E+01 -.335E+01 0.395E+01 0.728E-04 -.443E-04 0.227E-04
0.256E+02 0.631E+02 -.495E+02 -.263E+02 -.654E+02 0.543E+02 0.716E+00 0.230E+01 -.482E+01 0.795E-05 -.119E-04 -.824E-05
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0.485E+02 0.582E+02 0.411E+02 -.524E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.156E-04 -.866E-05 -.370E-05
0.710E+02 0.143E+02 0.469E+02 -.749E+02 -.138E+02 -.505E+02 0.388E+01 -.553E+00 0.367E+01 -.559E-06 0.595E-05 -.211E-05
0.558E+02 0.405E+02 -.475E+02 -.581E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.282E-05 0.963E-05 0.137E-04
0.216E+01 0.677E+02 0.277E+02 0.109E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.230E-05 0.664E-05 -.108E-05
0.635E+02 -.603E+02 0.932E+02 -.680E+02 0.643E+02 -.989E+02 0.457E+01 -.402E+01 0.565E+01 -.316E-04 0.852E-05 -.357E-04
0.112E+03 0.356E+00 -.449E+02 -.120E+03 -.223E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 0.901E-04 0.185E-04 -.187E-04
-.135E+02 -.343E+02 0.483E+02 0.145E+02 0.352E+02 -.512E+02 -.102E+01 -.865E+00 0.287E+01 -.153E-04 -.208E-04 -.262E-05
0.699E+01 -.626E+02 -.270E+02 -.705E+01 0.650E+02 0.289E+02 0.627E-01 -.245E+01 -.190E+01 0.671E-06 -.143E-04 0.188E-04
-.154E+02 0.411E+02 -.854E+01 0.169E+02 -.432E+02 0.101E+02 -.149E+01 0.214E+01 -.160E+01 -.121E-04 -.695E-04 0.219E-04
-.811E+01 0.226E+02 0.557E+02 0.823E+01 -.233E+02 -.587E+02 -.120E+00 0.729E+00 0.299E+01 -.288E-04 -.568E-04 -.382E-04
0.251E+02 0.597E+02 -.150E+01 -.271E+02 -.617E+02 0.257E+00 0.194E+01 0.205E+01 0.124E+01 0.208E-04 0.421E-05 -.872E-05
-.179E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.146E+01 -.124E+01 -.982E-05 0.474E-05 -.168E-04
0.853E+02 -.192E+02 -.260E+02 -.920E+02 0.215E+02 0.249E+02 0.674E+01 -.225E+01 0.112E+01 -.744E-05 0.402E-05 0.845E-05
-.192E+02 -.433E+02 -.782E+02 0.226E+02 0.475E+02 0.830E+02 -.338E+01 -.421E+01 -.473E+01 0.580E-05 0.876E-05 0.849E-05
-.436E+02 -.387E+02 0.678E+02 0.484E+02 0.408E+02 -.727E+02 -.480E+01 -.217E+01 0.492E+01 0.153E-03 0.592E-04 -.148E-03
-.339E+01 -.540E+02 -.595E+02 0.454E+01 0.572E+02 0.659E+02 -.116E+01 -.321E+01 -.633E+01 0.330E-04 0.826E-04 0.192E-03
-.199E+02 -.102E+02 -.856E+02 0.193E+02 0.103E+02 0.909E+02 0.547E+00 -.105E+00 -.523E+01 0.706E-06 0.229E-05 0.154E-06
-.931E+02 0.162E+02 -.780E+01 0.980E+02 -.180E+02 0.696E+01 -.489E+01 0.181E+01 0.843E+00 -.100E-04 -.719E-06 -.103E-04
-.356E+02 -.623E+02 0.743E+02 0.386E+02 0.692E+02 -.772E+02 -.298E+01 -.687E+01 0.289E+01 0.161E-04 -.212E-04 -.136E-04
0.154E+02 -.369E+01 -.806E+02 -.154E+02 0.270E+01 0.859E+02 0.336E-01 0.996E+00 -.529E+01 0.817E-05 -.324E-05 0.257E-04
0.442E+02 0.251E+02 0.649E+01 -.474E+02 -.288E+02 -.882E+01 0.325E+01 0.365E+01 0.234E+01 0.438E-04 -.164E-04 0.323E-04
0.414E+02 -.642E+02 -.976E+01 -.435E+02 0.690E+02 0.898E+01 0.214E+01 -.481E+01 0.782E+00 0.215E-04 0.637E-05 0.238E-04
0.113E+02 -.817E+02 0.139E+02 -.114E+02 0.866E+02 -.161E+02 0.168E+00 -.493E+01 0.214E+01 0.670E-05 -.133E-04 0.837E-05
0.448E+01 -.351E+02 -.734E+02 -.425E+01 0.357E+02 0.788E+02 -.229E+00 -.556E+00 -.532E+01 0.606E-05 -.137E-04 0.431E-04
0.623E+02 -.143E+02 -.397E+00 -.671E+02 0.120E+02 -.707E+00 0.474E+01 0.232E+01 0.111E+01 0.710E-06 -.213E-04 0.113E-04
-.353E+02 -.887E+02 0.866E+02 0.374E+02 0.950E+02 -.917E+02 -.206E+01 -.627E+01 0.504E+01 0.137E-04 -.155E-04 -.263E-04
-.369E+02 -.901E+02 -.711E+02 0.373E+02 0.962E+02 0.768E+02 -.343E+00 -.604E+01 -.569E+01 -.930E-05 -.657E-04 -.255E-04
-.459E+02 0.149E+02 0.511E+02 0.466E+02 -.151E+02 -.541E+02 -.725E+00 0.157E+00 0.298E+01 -.538E-05 -.422E-04 0.157E-04
-.707E+02 0.255E+02 -.192E+02 0.731E+02 -.263E+02 0.209E+02 -.243E+01 0.841E+00 -.171E+01 -.224E-04 -.430E-04 -.221E-04
0.379E+02 0.429E+02 -.414E+00 -.405E+02 -.443E+02 0.140E+01 0.263E+01 0.134E+01 -.981E+00 0.536E-04 0.486E-05 0.516E-05
0.765E+01 0.879E+00 0.518E+02 -.819E+01 0.908E+00 -.542E+02 0.544E+00 -.179E+01 0.249E+01 0.447E-04 -.308E-04 0.371E-04
0.385E+02 -.321E+01 -.270E+02 -.408E+02 0.522E+01 0.272E+02 0.231E+01 -.201E+01 -.207E+00 0.417E-04 -.238E-04 -.118E-04
0.191E+02 0.565E+02 -.248E+02 -.202E+02 -.594E+02 0.252E+02 0.110E+01 0.286E+01 -.402E+00 0.406E-04 0.186E-04 -.448E-04
-.276E+02 -.580E+02 -.549E+02 0.289E+02 0.648E+02 0.566E+02 -.132E+01 -.685E+01 -.168E+01 -.822E-05 -.558E-04 -.352E-04
-.751E+02 0.570E+02 -.447E+02 0.808E+02 -.612E+02 0.462E+02 -.565E+01 0.413E+01 -.149E+01 -.356E-04 0.207E-04 -.554E-04
-.699E+02 0.114E+02 0.647E+02 0.750E+02 -.989E+01 -.694E+02 -.515E+01 -.154E+01 0.478E+01 -.650E-04 0.146E-04 0.834E-04
-.347E+02 0.830E+02 -.331E+02 0.367E+02 -.884E+02 0.375E+02 -.195E+01 0.539E+01 -.432E+01 -.302E-04 0.110E-03 -.360E-04
-----------------------------------------------------------------------------------------------
0.393E+02 -.588E+02 -.322E+02 0.327E-12 0.000E+00 -.227E-12 -.393E+02 0.588E+02 0.322E+02 0.115E-02 -.258E-02 -.661E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15211 10.57482 4.64740 0.007307 -0.001422 -0.001046
7.71161 7.97172 3.91529 -0.000436 -0.009252 0.004335
3.80536 9.14942 3.16650 -0.000293 0.002356 0.001209
19.65295 12.74163 7.54211 0.006204 0.011847 0.002539
16.75609 11.58830 7.56179 0.004931 0.001008 0.003638
18.15494 15.48472 7.54107 -0.001576 -0.001387 -0.000146
7.77015 9.83528 4.02134 0.006973 -0.006924 -0.008479
4.75099 10.74414 3.43289 0.000903 -0.000867 0.001778
10.51536 10.81907 5.16159 -0.009439 -0.009168 -0.002032
13.18926 9.52825 5.17188 0.008569 0.000527 0.002178
10.94660 8.47696 7.02788 -0.004776 -0.008425 -0.001688
18.46834 11.46506 6.82440 0.004966 0.004709 0.004384
19.58210 14.47496 6.87013 -0.009755 0.001301 -0.009219
19.37776 8.41338 6.76982 0.025063 0.005894 0.009052
17.43291 6.38437 5.71341 -0.026460 0.035467 0.003297
17.27679 7.30246 8.63508 0.043019 0.005115 0.101850
8.14840 10.49651 2.55398 0.002853 -0.004149 -0.005596
8.97119 10.23956 5.08448 -0.007441 0.000097 -0.000894
5.48597 11.25932 2.01830 -0.003132 -0.001990 -0.003101
3.69153 11.96748 3.83706 0.000113 -0.000666 0.003806
18.39839 11.63148 5.17974 -0.009174 0.003251 0.003362
19.06061 9.97073 7.18821 0.000934 0.001880 -0.003323
19.45260 14.26000 5.21248 0.000777 0.002395 0.004495
21.01013 15.30308 7.10397 0.004944 0.004815 -0.003491
11.55749 9.56087 5.78568 -0.003783 -0.001306 0.008201
10.07138 9.23170 8.30890 -0.002389 0.001107 0.000556
13.84868 11.12206 5.26458 0.005065 0.009385 -0.001314
18.01879 7.36940 7.04221 -0.004555 -0.016504 -0.052537
18.33439 7.67839 9.94139 -0.001010 0.000149 -0.017309
18.48112 5.13071 5.15343 0.000619 -0.008213 -0.010630
5.80460 10.00201 5.52438 -0.003262 0.002819 0.002919
6.38845 11.59118 5.00978 -0.002029 0.005328 -0.001155
7.38323 10.89892 2.09183 -0.000190 -0.000763 -0.001134
7.55708 7.51094 4.90228 -0.004542 -0.004014 0.007706
8.66304 7.59024 3.51406 -0.000978 0.003416 0.000696
6.90862 7.62916 3.24494 -0.003713 0.004269 -0.001907
3.01011 9.27389 2.41547 0.000086 -0.000362 0.000503
3.33929 8.79486 4.09942 -0.003349 0.000151 -0.002824
4.47807 8.35361 2.81221 -0.005005 0.000483 0.001003
4.93172 11.72256 1.37063 -0.006027 0.002677 -0.001987
2.84015 11.71962 4.22794 -0.002982 -0.002461 0.003580
11.00622 11.21826 3.81377 0.007918 0.007085 -0.008435
10.48065 11.99527 6.07688 0.000968 0.012007 0.010938
13.90996 8.48100 5.96108 0.000341 -0.008001 -0.001482
13.25320 9.18228 3.72103 -0.003542 -0.008257 -0.014650
10.00190 7.49367 6.42380 0.006023 0.002670 -0.002146
12.12997 7.79106 7.61702 0.004048 0.001499 -0.000749
9.12306 9.56194 8.14446 -0.003869 -0.005653 -0.006575
10.55093 9.84047 8.96837 0.000960 0.004738 0.004558
14.53532 11.42227 4.57621 0.005681 -0.005905 -0.015951
14.02333 11.56717 6.16260 -0.011988 -0.002604 0.002902
19.52953 12.77297 8.63842 0.001820 -0.001214 -0.000068
20.67535 12.36738 7.35558 0.005072 0.002215 -0.003623
18.76898 12.47808 4.85175 -0.003655 -0.005161 0.004064
16.75959 11.38984 8.64373 -0.000079 0.002866 0.012354
16.09560 10.84877 7.08420 0.003719 -0.008369 0.008072
16.32253 12.58713 7.39753 0.000817 -0.001155 0.002888
18.13213 16.49299 7.09945 0.001798 0.000852 0.001965
18.21628 15.59503 8.63524 -0.000148 0.004239 -0.001270
17.19299 15.00140 7.31280 0.000008 0.002213 0.002764
19.69426 15.00773 4.64318 0.000918 -0.003546 0.002061
21.02115 16.00338 7.77382 -0.001265 0.002054 0.000194
19.72381 8.31187 5.31841 -0.001976 0.000637 0.003700
20.55342 8.00570 7.59211 0.000515 0.001411 -0.001835
16.17858 5.74623 6.20665 0.004178 0.003559 0.000504
17.18627 7.24244 4.52036 0.005023 -0.001110 0.003820
16.16150 8.29037 8.73324 -0.006408 -0.005845 -0.006039
16.76227 5.91359 8.81522 0.003169 -0.000237 -0.009471
18.53096 8.65067 10.16748 -0.008932 -0.024219 -0.011175
19.14514 7.09617 10.14058 -0.024941 0.017429 -0.009364
19.21965 5.35253 4.49018 0.005568 -0.000715 -0.011588
18.76747 4.37559 5.77201 0.001232 -0.016056 0.002364
-----------------------------------------------------------------------------------
total drift: -0.014332 -0.012871 0.020461
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5106640933 eV
energy without entropy= -383.5604759376 energy(sigma->0) = -383.52726804
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.905
10 0.679 0.984 0.239 1.901
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.962
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.982 0.236 1.896
16 0.679 0.979 0.237 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.953 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 2.978 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.964 2.235 0.014 3.213
28 0.975 2.196 0.006 3.177
29 0.961 2.239 0.014 3.214
30 0.964 2.233 0.014 3.211
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 0.154
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 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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): 725.821
User time (sec): 648.814
System time (sec): 77.006
Elapsed time (sec): 728.221
Maximum memory used (kb): 1307796.
Average memory used (kb): N/A
Minor page faults: 427726
Major page faults: 0
Voluntary context switches: 12712