iterations/neb0_image02_iter68_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 12:45:51
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.257 0.398 0.262- 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 0.638 0.503- 52 1.10 53 1.10 13 1.86 12 1.89
5 0.559 0.579 0.506- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.491 0.268- 18 1.65 17 1.65 2 1.87 1 1.88
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- 43 1.49 42 1.49 18 1.66 25 1.75
10 0.440 0.476 0.344- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.48 46 1.49 26 1.72 25 1.76
12 0.616 0.573 0.456- 22 1.65 21 1.66 5 1.87 4 1.89
13 0.653 0.724 0.458- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.452- 64 1.49 63 1.51 22 1.64 28 1.74
15 0.581 0.320 0.381- 65 1.49 66 1.50 30 1.72 28 1.74
16 0.576 0.365 0.576- 67 1.49 68 1.49 29 1.74 28 1.77
17 0.272 0.524 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 7 1.65 9 1.66
19 0.183 0.563 0.134- 40 0.97 8 1.68
20 0.123 0.598 0.257- 41 0.97 8 1.67
21 0.612 0.582 0.346- 54 0.98 12 1.66
22 0.636 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.766 0.473- 62 0.98 13 1.66
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.461 0.554- 49 1.01 48 1.02 11 1.72
27 0.462 0.556 0.350- 50 1.02 51 1.02 10 1.73
28 0.601 0.368 0.469- 15 1.74 14 1.74 16 1.77
29 0.612 0.385 0.663- 69 0.98 70 0.99 16 1.74
30 0.615 0.257 0.343- 72 1.02 71 1.03 15 1.72
31 0.194 0.500 0.368- 1 1.10
32 0.213 0.580 0.333- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.375 0.327- 2 1.10
35 0.289 0.379 0.235- 2 1.10
36 0.230 0.382 0.217- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.188- 3 1.10
40 0.164 0.586 0.092- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.255- 9 1.49
43 0.349 0.600 0.406- 9 1.49
44 0.464 0.424 0.397- 10 1.50
45 0.442 0.458 0.248- 10 1.49
46 0.334 0.375 0.428- 11 1.49
47 0.405 0.390 0.508- 11 1.48
48 0.304 0.477 0.542- 26 1.02
49 0.351 0.492 0.598- 26 1.01
50 0.485 0.570 0.304- 27 1.02
51 0.467 0.579 0.410- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.619 0.490- 4 1.10
54 0.625 0.624 0.324- 21 0.98
55 0.559 0.570 0.578- 5 1.10
56 0.537 0.542 0.474- 5 1.10
57 0.544 0.629 0.494- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.657 0.750 0.309- 23 0.97
62 0.701 0.801 0.518- 24 0.98
63 0.658 0.416 0.354- 14 1.51
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.288 0.414- 15 1.49
66 0.573 0.363 0.301- 15 1.50
67 0.539 0.413 0.582- 16 1.49
68 0.559 0.295 0.587- 16 1.49
69 0.617 0.432 0.677- 29 0.98
70 0.638 0.356 0.676- 29 0.99
71 0.640 0.268 0.298- 30 1.03
72 0.625 0.218 0.383- 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)
0.205326010 0.528845120 0.309772200
0.257002530 0.398250500 0.261554110
0.126773440 0.457499780 0.211313860
0.655318520 0.637754440 0.502747300
0.558706950 0.579264650 0.505511550
0.605053270 0.774520370 0.502627600
0.259027150 0.491425050 0.268018810
0.158433010 0.537176650 0.229116730
0.350617600 0.541219540 0.344467750
0.439699570 0.476123980 0.344214180
0.365130970 0.423702750 0.469114860
0.615690600 0.573329830 0.455697610
0.652565370 0.724143660 0.457777740
0.646037790 0.420918030 0.451815660
0.581273150 0.319549650 0.381183800
0.575987940 0.364905430 0.575745920
0.271705270 0.523847060 0.169751540
0.299072270 0.511972670 0.338723400
0.182606840 0.563024550 0.134383040
0.123120670 0.598162840 0.256817200
0.612480590 0.581776610 0.345922060
0.635652950 0.498734400 0.479346570
0.648250480 0.713114670 0.347184310
0.700037100 0.765639350 0.472665350
0.385473890 0.478078480 0.386084380
0.335777620 0.461427390 0.553934700
0.461819890 0.555857260 0.349881010
0.600683530 0.368273660 0.468734180
0.611763470 0.384519330 0.662948710
0.615332620 0.256532280 0.342860470
0.193658780 0.500471990 0.368388720
0.213142870 0.579848710 0.333380380
0.246271170 0.544582270 0.139251470
0.251701930 0.375278150 0.327270690
0.288686970 0.379166680 0.234860100
0.230258290 0.381532780 0.216673720
0.100332180 0.463892630 0.161043570
0.111079030 0.439829160 0.273417850
0.149129940 0.417548100 0.187781560
0.164066810 0.586219690 0.091679180
0.094753050 0.585608450 0.282480730
0.367216370 0.561411080 0.254518300
0.349335250 0.599871160 0.405785730
0.463708290 0.423522610 0.396878330
0.441521100 0.458421050 0.247549490
0.333805090 0.374640040 0.428148460
0.404572170 0.389797940 0.507838370
0.304009800 0.477466480 0.542478260
0.351407760 0.492126960 0.597719980
0.484959870 0.570455300 0.304481230
0.466985450 0.578513750 0.410109080
0.651395490 0.638970850 0.575839440
0.689342230 0.618978010 0.489813210
0.625192190 0.623772910 0.323691020
0.558834970 0.570046250 0.577786820
0.536935480 0.541745130 0.474139950
0.543995560 0.628957010 0.493572620
0.604263660 0.824883180 0.473129210
0.607180370 0.780154520 0.575503290
0.572965050 0.750462670 0.487682540
0.656515440 0.750244440 0.309250870
0.700580090 0.800622380 0.518118290
0.657657310 0.415759050 0.354323100
0.685313790 0.400402160 0.506291490
0.539134330 0.287967540 0.413687450
0.572920230 0.362835100 0.300853970
0.538613610 0.413444830 0.582202790
0.559291430 0.295048360 0.587452860
0.617346510 0.431756530 0.677491210
0.637929230 0.355621040 0.676038380
0.640395730 0.267593090 0.297850870
0.624851970 0.218242940 0.383437060
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)
0.20532601 0.52884512 0.30977220
0.25700253 0.39825050 0.26155411
0.12677344 0.45749978 0.21131386
0.65531852 0.63775444 0.50274730
0.55870695 0.57926465 0.50551155
0.60505327 0.77452037 0.50262760
0.25902715 0.49142505 0.26801881
0.15843301 0.53717665 0.22911673
0.35061760 0.54121954 0.34446775
0.43969957 0.47612398 0.34421418
0.36513097 0.42370275 0.46911486
0.61569060 0.57332983 0.45569761
0.65256537 0.72414366 0.45777774
0.64603779 0.42091803 0.45181566
0.58127315 0.31954965 0.38118380
0.57598794 0.36490543 0.57574592
0.27170527 0.52384706 0.16975154
0.29907227 0.51197267 0.33872340
0.18260684 0.56302455 0.13438304
0.12312067 0.59816284 0.25681720
0.61248059 0.58177661 0.34592206
0.63565295 0.49873440 0.47934657
0.64825048 0.71311467 0.34718431
0.70003710 0.76563935 0.47266535
0.38547389 0.47807848 0.38608438
0.33577762 0.46142739 0.55393470
0.46181989 0.55585726 0.34988101
0.60068353 0.36827366 0.46873418
0.61176347 0.38451933 0.66294871
0.61533262 0.25653228 0.34286047
0.19365878 0.50047199 0.36838872
0.21314287 0.57984871 0.33338038
0.24627117 0.54458227 0.13925147
0.25170193 0.37527815 0.32727069
0.28868697 0.37916668 0.23486010
0.23025829 0.38153278 0.21667372
0.10033218 0.46389263 0.16104357
0.11107903 0.43982916 0.27341785
0.14912994 0.41754810 0.18778156
0.16406681 0.58621969 0.09167918
0.09475305 0.58560845 0.28248073
0.36721637 0.56141108 0.25451830
0.34933525 0.59987116 0.40578573
0.46370829 0.42352261 0.39687833
0.44152110 0.45842105 0.24754949
0.33380509 0.37464004 0.42814846
0.40457217 0.38979794 0.50783837
0.30400980 0.47746648 0.54247826
0.35140776 0.49212696 0.59771998
0.48495987 0.57045530 0.30448123
0.46698545 0.57851375 0.41010908
0.65139549 0.63897085 0.57583944
0.68934223 0.61897801 0.48981321
0.62519219 0.62377291 0.32369102
0.55883497 0.57004625 0.57778682
0.53693548 0.54174513 0.47413995
0.54399556 0.62895701 0.49357262
0.60426366 0.82488318 0.47312921
0.60718037 0.78015452 0.57550329
0.57296505 0.75046267 0.48768254
0.65651544 0.75024444 0.30925087
0.70058009 0.80062238 0.51811829
0.65765731 0.41575905 0.35432310
0.68531379 0.40040216 0.50629149
0.53913433 0.28796754 0.41368745
0.57292023 0.36283510 0.30085397
0.53861361 0.41344483 0.58220279
0.55929143 0.29504836 0.58745286
0.61734651 0.43175653 0.67749121
0.63792923 0.35562104 0.67603838
0.64039573 0.26759309 0.29785087
0.62485197 0.21824294 0.38343706
position of ions in cartesian coordinates (Angst):
6.15978030 10.57690240 4.64658300
7.71007590 7.96501000 3.92331165
3.80320320 9.14999560 3.16970790
19.65955560 12.75508880 7.54120950
16.76120850 11.58529300 7.58267325
18.15159810 15.49040740 7.53941400
7.77081450 9.82850100 4.02028215
4.75299030 10.74353300 3.43675095
10.51852800 10.82439080 5.16701625
13.19098710 9.52247960 5.16321270
10.95392910 8.47405500 7.03672290
18.47071800 11.46659660 6.83546415
19.57696110 14.48287320 6.86666610
19.38113370 8.41836060 6.77723490
17.43819450 6.39099300 5.71775700
17.27963820 7.29810860 8.63618880
8.15115810 10.47694120 2.54627310
8.97216810 10.23945340 5.08085100
5.47820520 11.26049100 2.01574560
3.69362010 11.96325680 3.85225800
18.37441770 11.63553220 5.18883090
19.06958850 9.97468800 7.19019855
19.44751440 14.26229340 5.20776465
21.00111300 15.31278700 7.08998025
11.56421670 9.56156960 5.79126570
10.07332860 9.22854780 8.30902050
13.85459670 11.11714520 5.24821515
18.02050590 7.36547320 7.03101270
18.35290410 7.69038660 9.94423065
18.45997860 5.13064560 5.14290705
5.80976340 10.00943980 5.52583080
6.39428610 11.59697420 5.00070570
7.38813510 10.89164540 2.08877205
7.55105790 7.50556300 4.90906035
8.66060910 7.58333360 3.52290150
6.90774870 7.63065560 3.25010580
3.00996540 9.27785260 2.41565355
3.33237090 8.79658320 4.10126775
4.47389820 8.35096200 2.81672340
4.92200430 11.72439380 1.37518770
2.84259150 11.71216900 4.23721095
11.01649110 11.22822160 3.81777450
10.48005750 11.99742320 6.08678595
13.91124870 8.47045220 5.95317495
13.24563300 9.16842100 3.71324235
10.01415270 7.49280080 6.42222690
12.13716510 7.79595880 7.61757555
9.12029400 9.54932960 8.13717390
10.54223280 9.84253920 8.96579970
14.54879610 11.40910600 4.56721845
14.00956350 11.57027500 6.15163620
19.54186470 12.77941700 8.63759160
20.68026690 12.37956020 7.34719815
18.75576570 12.47545820 4.85536530
16.76504910 11.40092500 8.66680230
16.10806440 10.83490260 7.11209925
16.31986680 12.57914020 7.40358930
18.12790980 16.49766360 7.09693815
18.21541110 15.60309040 8.63254935
17.18895150 15.00925340 7.31523810
19.69546320 15.00488880 4.63876305
21.01740270 16.01244760 7.77177435
19.72971930 8.31518100 5.31484650
20.55941370 8.00804320 7.59437235
16.17402990 5.75935080 6.20531175
17.18760690 7.25670200 4.51280955
16.15840830 8.26889660 8.73304185
16.77874290 5.90096720 8.81179290
18.52039530 8.63513060 10.16236815
19.13787690 7.11242080 10.14057570
19.21187190 5.35186180 4.46776305
18.74555910 4.36485880 5.75155590
--------------------------------------------------------------------------------------------------------
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 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 2384
Maximum index for augmentation-charges 1428 (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) : 0.1448467E+04 (-0.4419387E+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 = 13983.69724271
-Hartree energ DENC = -19501.54858608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77152376
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00641802
eigenvalues EBANDS = -1103.30933379
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.46721679 eV
energy without entropy = 1448.46079877 energy(sigma->0) = 1448.46507745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224145E+04 (-0.1147356E+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 = 13983.69724271
-Hartree energ DENC = -19501.54858608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77152376
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05442621
eigenvalues EBANDS = -2327.50273654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.32182224 eV
energy without entropy = 224.26739602 energy(sigma->0) = 224.30368017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872644E+03 (-0.5841061E+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 = 13983.69724271
-Hartree energ DENC = -19501.54858608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77152376
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03165599
eigenvalues EBANDS = -2914.74438313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.94259457 eV
energy without entropy = -362.97425056 energy(sigma->0) = -362.95314657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7055480E+02 (-0.7032315E+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 = 13983.69724271
-Hartree energ DENC = -19501.54858608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77152376
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04067578
eigenvalues EBANDS = -2985.30820089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.49739255 eV
energy without entropy = -433.53806832 energy(sigma->0) = -433.51095114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1581382E+01 (-0.1578721E+01)
number of electron 183.9999994 magnetization
augmentation part 8.2939479 magnetization
Broyden mixing:
rms(total) = 0.42624E+01 rms(broyden)= 0.42599E+01
rms(prec ) = 0.44227E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -19501.54858608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77152376
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04088272
eigenvalues EBANDS = -2986.88979019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.07877490 eV
energy without entropy = -435.11965762 energy(sigma->0) = -435.09240248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4606269E+02 (-0.1483043E+02)
number of electron 183.9999999 magnetization
augmentation part 6.3985624 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -19930.41162621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.10742525
PAW double counting = 10116.45869944 -9970.96924923
entropy T*S EENTRO = 0.04998100
eigenvalues EBANDS = -2532.19026725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01608870 eV
energy without entropy = -389.06606970 energy(sigma->0) = -389.03274903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3451900E+01 (-0.1395013E+01)
number of electron 184.0000000 magnetization
augmentation part 6.1037389 magnetization
Broyden mixing:
rms(total) = 0.10415E+01 rms(broyden)= 0.10413E+01
rms(prec ) = 0.10667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2857
1.2857 1.2857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20073.49228506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.33088044
PAW double counting = 14999.70046937 -14854.93293677
entropy T*S EENTRO = 0.02697124
eigenvalues EBANDS = -2393.13623580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56418827 eV
energy without entropy = -385.59115951 energy(sigma->0) = -385.57317869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1475010E+01 (-0.2078412E+00)
number of electron 184.0000001 magnetization
augmentation part 6.2006864 magnetization
Broyden mixing:
rms(total) = 0.43611E+00 rms(broyden)= 0.43603E+00
rms(prec ) = 0.45557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4754
2.2770 1.0745 1.0745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20146.10826123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.28609302
PAW double counting = 17199.68997526 -17055.13042122
entropy T*S EENTRO = 0.04278671
eigenvalues EBANDS = -2322.80829877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.08917792 eV
energy without entropy = -384.13196463 energy(sigma->0) = -384.10344016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5357122E+00 (-0.1817575E+00)
number of electron 184.0000001 magnetization
augmentation part 6.1718717 magnetization
Broyden mixing:
rms(total) = 0.14353E+00 rms(broyden)= 0.14336E+00
rms(prec ) = 0.16212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3000
2.2837 1.0871 0.9145 0.9145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20229.39794589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.52193506
PAW double counting = 18901.18365367 -18756.93708111
entropy T*S EENTRO = 0.02469625
eigenvalues EBANDS = -2242.88767197
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55346570 eV
energy without entropy = -383.57816195 energy(sigma->0) = -383.56169778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7075983E-01 (-0.3323623E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1653620 magnetization
Broyden mixing:
rms(total) = 0.10716E+00 rms(broyden)= 0.10697E+00
rms(prec ) = 0.12422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
2.3114 1.0625 1.0625 0.7533 0.7533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20244.66334641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.90092598
PAW double counting = 18948.81561824 -18804.53613866
entropy T*S EENTRO = 0.03492127
eigenvalues EBANDS = -2227.97363459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48270586 eV
energy without entropy = -383.51762714 energy(sigma->0) = -383.49434629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2709870E-01 (-0.2617425E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1601017 magnetization
Broyden mixing:
rms(total) = 0.10336E+00 rms(broyden)= 0.10317E+00
rms(prec ) = 0.12101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1780
2.2538 1.1015 1.1015 1.3134 0.9191 0.3784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20254.11658152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.12987558
PAW double counting = 18980.68073696 -18836.37960008
entropy T*S EENTRO = 0.04193570
eigenvalues EBANDS = -2218.75092211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45560717 eV
energy without entropy = -383.49754287 energy(sigma->0) = -383.46958573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1785348E-01 (-0.3246261E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1635912 magnetization
Broyden mixing:
rms(total) = 0.86331E-01 rms(broyden)= 0.86082E-01
rms(prec ) = 0.99389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1249
2.1439 1.7539 1.0552 1.0552 0.7599 0.7599 0.3464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20269.20636777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36377400
PAW double counting = 18965.82039715 -18821.46176302
entropy T*S EENTRO = 0.03956489
eigenvalues EBANDS = -2203.93230724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43775369 eV
energy without entropy = -383.47731858 energy(sigma->0) = -383.45094199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2067435E-01 (-0.1241544E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1593668 magnetization
Broyden mixing:
rms(total) = 0.64862E-01 rms(broyden)= 0.64652E-01
rms(prec ) = 0.77572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0897
2.0730 2.0730 1.0738 1.0738 0.7605 0.7605 0.4513 0.4513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20278.47142861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53467946
PAW double counting = 18957.74945760 -18813.37034507
entropy T*S EENTRO = 0.04565381
eigenvalues EBANDS = -2194.84404483
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41707934 eV
energy without entropy = -383.46273315 energy(sigma->0) = -383.43229728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1149049E-01 (-0.3850878E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1576985 magnetization
Broyden mixing:
rms(total) = 0.43260E-01 rms(broyden)= 0.43198E-01
rms(prec ) = 0.54351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1840
2.5000 2.5000 1.0788 1.0788 0.9441 0.9441 0.7123 0.4488 0.4488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20288.84759553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70489040
PAW double counting = 18949.43343379 -18805.03058631
entropy T*S EENTRO = 0.04468123
eigenvalues EBANDS = -2184.64936073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40558885 eV
energy without entropy = -383.45027008 energy(sigma->0) = -383.42048259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3173098E-02 (-0.2544023E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1548705 magnetization
Broyden mixing:
rms(total) = 0.43127E-01 rms(broyden)= 0.42926E-01
rms(prec ) = 0.50636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1712
2.6545 2.6545 1.1214 1.1214 1.0100 0.8497 0.8497 0.5332 0.5332 0.3848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20306.53123614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96370270
PAW double counting = 18926.30648654 -18781.86674635
entropy T*S EENTRO = 0.04572001
eigenvalues EBANDS = -2167.25929082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40241575 eV
energy without entropy = -383.44813576 energy(sigma->0) = -383.41765575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9112369E-03 (-0.1735206E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1546877 magnetization
Broyden mixing:
rms(total) = 0.20985E-01 rms(broyden)= 0.20879E-01
rms(prec ) = 0.27257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1835
3.1400 2.5880 1.0956 1.0956 0.9229 0.9229 0.9392 0.7047 0.7047 0.5252
0.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20313.18445591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05072788
PAW double counting = 18920.42448950 -18775.97753127
entropy T*S EENTRO = 0.04697911
eigenvalues EBANDS = -2160.70248461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40332699 eV
energy without entropy = -383.45030610 energy(sigma->0) = -383.41898669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6241618E-02 (-0.4706524E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1536118 magnetization
Broyden mixing:
rms(total) = 0.16502E-01 rms(broyden)= 0.16485E-01
rms(prec ) = 0.21236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
3.3370 2.5449 1.1772 1.1772 1.0412 0.9180 0.9180 0.8339 0.8339 0.5408
0.5408 0.3791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20321.04421342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12224053
PAW double counting = 18902.33802162 -18757.88182461
entropy T*S EENTRO = 0.04968261
eigenvalues EBANDS = -2152.93242363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40956861 eV
energy without entropy = -383.45925122 energy(sigma->0) = -383.42612948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6183368E-02 (-0.2919764E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1528765 magnetization
Broyden mixing:
rms(total) = 0.12386E-01 rms(broyden)= 0.12351E-01
rms(prec ) = 0.16548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2191
3.3859 2.5712 1.3768 1.3768 1.0811 1.0811 0.9939 0.9939 0.7726 0.7726
0.5320 0.5320 0.3791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20325.55992797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15496548
PAW double counting = 18897.45985998 -18753.00372489
entropy T*S EENTRO = 0.05137845
eigenvalues EBANDS = -2148.45725133
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41575197 eV
energy without entropy = -383.46713042 energy(sigma->0) = -383.43287812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.1129654E-01 (-0.8345463E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1524686 magnetization
Broyden mixing:
rms(total) = 0.33399E-01 rms(broyden)= 0.33311E-01
rms(prec ) = 0.36460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1561
3.6703 2.5017 1.3179 1.3179 1.0311 0.9208 0.9208 0.8944 0.8944 0.6361
0.6361 0.5328 0.5328 0.3786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20330.22592349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16812786
PAW double counting = 18896.13819082 -18751.68144678
entropy T*S EENTRO = 0.04876127
eigenvalues EBANDS = -2143.81370651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42704852 eV
energy without entropy = -383.47580979 energy(sigma->0) = -383.44330227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1691297E-02 (-0.1709871E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1531083 magnetization
Broyden mixing:
rms(total) = 0.12516E-01 rms(broyden)= 0.12463E-01
rms(prec ) = 0.14327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1619
3.8664 2.5356 1.4827 1.4827 0.8946 0.8946 1.0489 1.0489 0.8111 0.8111
0.6852 0.5795 0.5795 0.3809 0.3263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20331.25639969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18232901
PAW double counting = 18893.98711440 -18749.52856187
entropy T*S EENTRO = 0.04997171
eigenvalues EBANDS = -2142.79875908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42535722 eV
energy without entropy = -383.47532893 energy(sigma->0) = -383.44201446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5117826E-02 (-0.7172737E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1527262 magnetization
Broyden mixing:
rms(total) = 0.12670E-01 rms(broyden)= 0.12664E-01
rms(prec ) = 0.14169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2906
5.1094 2.6117 2.3830 1.2508 1.0558 1.0558 1.0084 1.0084 0.9099 0.9099
0.7529 0.7529 0.5392 0.5392 0.3901 0.3717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20333.78764575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19339676
PAW double counting = 18892.62985088 -18748.17102871
entropy T*S EENTRO = 0.04997614
eigenvalues EBANDS = -2140.28397267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43047504 eV
energy without entropy = -383.48045119 energy(sigma->0) = -383.44713376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7217761E-02 (-0.8079813E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1525368 magnetization
Broyden mixing:
rms(total) = 0.13586E-01 rms(broyden)= 0.13576E-01
rms(prec ) = 0.15033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3318
5.6966 2.6526 2.3324 1.3454 1.3454 0.9627 0.9627 1.1301 1.1301 1.0572
0.7767 0.7767 0.5617 0.5617 0.5278 0.3767 0.4441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20337.40316658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20686829
PAW double counting = 18892.76417288 -18748.30394479
entropy T*S EENTRO = 0.04939428
eigenvalues EBANDS = -2136.68996520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43769281 eV
energy without entropy = -383.48708709 energy(sigma->0) = -383.45415757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4553850E-02 (-0.5736761E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1526046 magnetization
Broyden mixing:
rms(total) = 0.40940E-02 rms(broyden)= 0.40401E-02
rms(prec ) = 0.46527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3328
6.0292 2.6911 2.4314 1.5001 1.5001 1.0134 1.0134 1.0238 1.0238 1.0052
0.7863 0.7863 0.6766 0.5650 0.5650 0.5636 0.3768 0.4387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20338.59891461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20755238
PAW double counting = 18894.34536908 -18749.88432741
entropy T*S EENTRO = 0.05019119
eigenvalues EBANDS = -2135.50106559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44224666 eV
energy without entropy = -383.49243784 energy(sigma->0) = -383.45897705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2556432E-02 (-0.1651068E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1526037 magnetization
Broyden mixing:
rms(total) = 0.37341E-02 rms(broyden)= 0.37291E-02
rms(prec ) = 0.41769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3591
6.5335 2.8891 2.4380 1.4557 1.4557 1.1484 1.1484 1.0029 1.0050 1.0050
0.8861 0.8861 0.7534 0.7534 0.5570 0.5570 0.3768 0.5197 0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20339.08084749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20500263
PAW double counting = 18895.90582620 -18751.44435815
entropy T*S EENTRO = 0.05009393
eigenvalues EBANDS = -2135.01946851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44480309 eV
energy without entropy = -383.49489702 energy(sigma->0) = -383.46150106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1916472E-02 (-0.9162636E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1525488 magnetization
Broyden mixing:
rms(total) = 0.44816E-02 rms(broyden)= 0.44788E-02
rms(prec ) = 0.49898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4216
7.0752 3.1925 2.3708 1.9621 1.9621 0.9822 0.9822 1.1631 1.0319 1.0319
0.7784 0.7784 0.8629 0.8629 0.8971 0.5610 0.5610 0.5577 0.3768 0.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20339.45019003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20271804
PAW double counting = 18896.56961212 -18752.10778592
entropy T*S EENTRO = 0.04989046
eigenvalues EBANDS = -2134.64991253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44671956 eV
energy without entropy = -383.49661002 energy(sigma->0) = -383.46334971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2193332E-02 (-0.9958725E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1525492 magnetization
Broyden mixing:
rms(total) = 0.13640E-02 rms(broyden)= 0.13466E-02
rms(prec ) = 0.15995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4348
7.4475 3.4934 2.1908 2.1908 1.5383 1.5383 1.0038 1.0038 1.0939 1.0939
0.8949 0.8949 0.7655 0.7655 0.8841 0.8275 0.5619 0.5619 0.5616 0.3768
0.4421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20339.74045376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19872367
PAW double counting = 18896.95138102 -18752.48933426
entropy T*S EENTRO = 0.05017712
eigenvalues EBANDS = -2134.35835499
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44891289 eV
energy without entropy = -383.49909001 energy(sigma->0) = -383.46563860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8935112E-03 (-0.5010333E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1525567 magnetization
Broyden mixing:
rms(total) = 0.15549E-02 rms(broyden)= 0.15466E-02
rms(prec ) = 0.17668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4306
7.4423 3.6019 2.2507 2.2507 1.6293 1.6293 1.0241 1.0241 0.9624 0.9624
1.0731 1.0731 0.7637 0.7637 0.8503 0.8503 0.8340 0.5606 0.5606 0.5476
0.3768 0.4428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20339.85562775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19723796
PAW double counting = 18897.18602463 -18752.72381684
entropy T*S EENTRO = 0.05033641
eigenvalues EBANDS = -2134.24290911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44980640 eV
energy without entropy = -383.50014281 energy(sigma->0) = -383.46658521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6144944E-03 (-0.1630802E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1525259 magnetization
Broyden mixing:
rms(total) = 0.68495E-03 rms(broyden)= 0.68434E-03
rms(prec ) = 0.84057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5196
8.0179 4.5423 2.4840 2.4840 1.6910 1.6910 1.2343 1.2343 0.9923 0.9923
0.9247 0.9247 0.7616 0.7616 0.9152 0.9152 0.9452 0.9452 0.5608 0.5608
0.5531 0.3768 0.4426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20339.87840249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19586411
PAW double counting = 18897.18403185 -18752.72196471
entropy T*S EENTRO = 0.05026427
eigenvalues EBANDS = -2134.21916223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45042090 eV
energy without entropy = -383.50068517 energy(sigma->0) = -383.46717565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6455182E-03 (-0.3510701E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1525155 magnetization
Broyden mixing:
rms(total) = 0.76650E-03 rms(broyden)= 0.76502E-03
rms(prec ) = 0.84550E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5466
8.0465 5.0619 2.4982 2.4982 1.7767 1.7767 1.0184 1.0184 1.3196 1.1204
1.1204 1.1716 1.1716 0.9012 0.9012 0.7626 0.7626 0.8493 0.8493 0.5607
0.5607 0.5521 0.3768 0.4426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20339.95703985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19452970
PAW double counting = 18897.17713087 -18752.71510707
entropy T*S EENTRO = 0.05028037
eigenvalues EBANDS = -2134.13980874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45106642 eV
energy without entropy = -383.50134678 energy(sigma->0) = -383.46782654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1657946E-03 (-0.5603524E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1525127 magnetization
Broyden mixing:
rms(total) = 0.59834E-03 rms(broyden)= 0.59809E-03
rms(prec ) = 0.66203E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5658
8.4020 5.2285 2.6519 2.6519 1.9400 1.9400 1.2332 1.2332 1.0014 1.0014
1.1967 1.1267 1.1267 0.9093 0.9093 0.7620 0.7620 0.8937 0.8937 0.7884
0.5609 0.5609 0.5527 0.3768 0.4426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20339.96855712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19431155
PAW double counting = 18897.21786453 -18752.75589203
entropy T*S EENTRO = 0.05026764
eigenvalues EBANDS = -2134.12817508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45123221 eV
energy without entropy = -383.50149985 energy(sigma->0) = -383.46798809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7545381E-04 (-0.3979370E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1525309 magnetization
Broyden mixing:
rms(total) = 0.30176E-03 rms(broyden)= 0.30027E-03
rms(prec ) = 0.33499E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5463
8.4250 5.3227 2.6817 2.6817 1.9358 1.9358 1.1817 1.1817 1.0002 1.0002
1.2246 1.0779 1.0779 1.0283 1.0283 0.8855 0.8855 0.7625 0.7625 0.8156
0.8156 0.5608 0.5608 0.5525 0.3768 0.4426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20339.99209001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19425548
PAW double counting = 18897.14175737 -18752.67971045
entropy T*S EENTRO = 0.05023595
eigenvalues EBANDS = -2134.10470431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45130766 eV
energy without entropy = -383.50154362 energy(sigma->0) = -383.46805298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2509022E-04 (-0.1335673E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1525221 magnetization
Broyden mixing:
rms(total) = 0.24272E-03 rms(broyden)= 0.24200E-03
rms(prec ) = 0.27460E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5801
8.5304 5.5095 2.7418 2.7418 1.9623 1.9623 1.4829 1.4829 0.9999 0.9999
1.2378 1.2378 1.1595 1.1595 0.9175 0.9175 0.7620 0.7620 0.9302 0.9302
0.8704 0.8704 0.5608 0.5608 0.5525 0.3768 0.4426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20339.99955017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19436831
PAW double counting = 18897.12048769 -18752.65846499
entropy T*S EENTRO = 0.05021866
eigenvalues EBANDS = -2134.09734057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45133275 eV
energy without entropy = -383.50155142 energy(sigma->0) = -383.46807231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5653204E-04 (-0.2802512E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1524858 magnetization
Broyden mixing:
rms(total) = 0.35087E-03 rms(broyden)= 0.35033E-03
rms(prec ) = 0.38857E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5827
8.6168 5.9012 3.1632 2.7285 2.0015 2.0015 1.5425 1.5425 1.2219 1.2219
0.9976 0.9976 1.1322 1.1322 0.9132 0.9132 0.7625 0.7625 0.9015 0.9015
0.8506 0.8506 0.7658 0.5608 0.5608 0.5525 0.3768 0.4426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20340.01234210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19453294
PAW double counting = 18897.03399530 -18752.57205093
entropy T*S EENTRO = 0.05020926
eigenvalues EBANDS = -2134.08468205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45138929 eV
energy without entropy = -383.50159855 energy(sigma->0) = -383.46812571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1736695E-04 (-0.8608326E-07)
number of electron 184.0000001 magnetization
augmentation part 6.1524887 magnetization
Broyden mixing:
rms(total) = 0.17092E-03 rms(broyden)= 0.17063E-03
rms(prec ) = 0.18510E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5787
8.6086 6.0270 3.3135 2.6023 2.0940 2.0940 1.5802 1.5802 1.1725 1.1725
1.0034 1.0034 1.1130 1.1130 0.9183 0.9183 0.7623 0.7623 0.9759 0.9759
0.9390 0.8537 0.8537 0.8521 0.5608 0.5608 0.5525 0.3768 0.4426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20340.01492163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19447251
PAW double counting = 18897.01392881 -18752.55195554
entropy T*S EENTRO = 0.05022189
eigenvalues EBANDS = -2134.08210100
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45140665 eV
energy without entropy = -383.50162854 energy(sigma->0) = -383.46814728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9890442E-05 (-0.7360355E-07)
number of electron 184.0000001 magnetization
augmentation part 6.1524887 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13983.69724271
-Hartree energ DENC = -20340.01750732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19445641
PAW double counting = 18897.03182228 -18752.56982313
entropy T*S EENTRO = 0.05022750
eigenvalues EBANDS = -2134.07954058
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45141654 eV
energy without entropy = -383.50164405 energy(sigma->0) = -383.46815904
--------------------------------------------------------------------------------------------------------
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 -57.6015 2 -57.4271 3 -57.9765 4 -57.6555 5 -57.5769
6 -58.0212 7 -93.0725 8 -93.5341 9 -93.0859 10 -92.7983
11 -92.7754 12 -93.1987 13 -93.5650 14 -93.1534 15 -92.7679
16 -92.8555 17 -79.3802 18 -79.7042 19 -80.4270 20 -80.2514
21 -79.4932 22 -79.8562 23 -80.4769 24 -80.3021 25 -71.9786
26 -72.2372 27 -72.2751 28 -71.9517 29 -72.1463 30 -72.3267
31 -41.7219 32 -41.6231 33 -43.4140 34 -41.2365 35 -41.1897
36 -41.2975 37 -41.7632 38 -41.7992 39 -41.7327 40 -44.7931
41 -44.7167 42 -39.7619 43 -39.7760 44 -39.6848 45 -39.7801
46 -39.7251 47 -39.8542 48 -42.9091 49 -42.9899 50 -42.9547
51 -42.9345 52 -41.7759 53 -41.6825 54 -43.5244 55 -41.3902
56 -41.3239 57 -41.4547 58 -41.8234 59 -41.8576 60 -41.8060
61 -44.8327 62 -44.6532 63 -39.8299 64 -39.8539 65 -39.7675
66 -39.6766 67 -39.8327 68 -39.8188 69 -43.2783 70 -43.1624
71 -42.8640 72 -43.0303
E-fermi : -5.1946 XC(G=0): -1.0381 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0482 2.00000
2 -25.0142 2.00000
3 -24.4891 2.00000
4 -24.4649 2.00000
5 -24.1727 2.00000
6 -24.0525 2.00000
7 -23.6640 2.00000
8 -23.5202 2.00000
9 -20.5625 2.00000
10 -20.5128 2.00000
11 -20.3816 2.00000
12 -20.3351 2.00000
13 -19.5926 2.00000
14 -19.5178 2.00000
15 -17.3009 2.00000
16 -17.2325 2.00000
17 -16.8087 2.00000
18 -16.7106 2.00000
19 -16.4033 2.00000
20 -16.2915 2.00000
21 -13.7184 2.00000
22 -13.6005 2.00000
23 -13.3767 2.00000
24 -13.2306 2.00000
25 -12.8088 2.00000
26 -12.7695 2.00000
27 -12.5449 2.00000
28 -12.5156 2.00000
29 -12.2492 2.00000
30 -12.1344 2.00000
31 -11.6982 2.00000
32 -11.6253 2.00000
33 -11.5673 2.00000
34 -11.3742 2.00000
35 -11.3613 2.00000
36 -11.3344 2.00000
37 -10.5553 2.00000
38 -10.5202 2.00000
39 -10.2482 2.00000
40 -10.1821 2.00000
41 -10.0060 2.00000
42 -9.9313 2.00000
43 -9.8553 2.00000
44 -9.7869 2.00000
45 -9.6593 2.00000
46 -9.6366 2.00000
47 -9.5622 2.00000
48 -9.4885 2.00000
49 -9.4561 2.00000
50 -9.3942 2.00000
51 -9.2787 2.00000
52 -9.1732 2.00000
53 -9.1534 2.00000
54 -9.1077 2.00000
55 -9.0885 2.00000
56 -8.9585 2.00000
57 -8.8015 2.00000
58 -8.7215 2.00000
59 -8.6487 2.00000
60 -8.6461 2.00000
61 -8.4663 2.00000
62 -8.4387 2.00000
63 -8.2293 2.00000
64 -8.1908 2.00000
65 -8.1189 2.00000
66 -8.0785 2.00000
67 -7.9441 2.00000
68 -7.9254 2.00000
69 -7.8445 2.00000
70 -7.7938 2.00000
71 -7.5339 2.00000
72 -7.4708 2.00000
73 -7.4319 2.00000
74 -7.3572 2.00000
75 -7.1907 2.00000
76 -7.0991 2.00000
77 -7.0554 2.00000
78 -7.0378 2.00000
79 -6.8724 2.00000
80 -6.8499 2.00000
81 -6.7566 2.00000
82 -6.7370 2.00000
83 -6.6946 2.00000
84 -6.5699 2.00000
85 -6.0987 2.00000
86 -6.0485 2.00000
87 -5.9590 2.00000
88 -5.9049 2.00001
89 -5.4081 2.06161
90 -5.3980 2.05364
91 -5.3566 1.98513
92 -5.3290 1.89962
93 -0.8360 -0.00000
94 -0.7656 -0.00000
95 -0.3685 -0.00000
96 -0.3344 -0.00000
97 -0.2025 -0.00000
98 -0.1018 -0.00000
99 -0.0521 -0.00000
100 -0.0338 -0.00000
101 0.1443 0.00000
102 0.2419 0.00000
103 0.2868 0.00000
104 0.3323 0.00000
105 0.3743 0.00000
106 0.4056 0.00000
107 0.5174 0.00000
108 0.5238 0.00000
109 0.5464 0.00000
110 0.5997 0.00000
111 0.6358 0.00000
112 0.6637 0.00000
113 0.6696 0.00000
114 0.6945 0.00000
115 0.7452 0.00000
116 0.7631 0.00000
117 0.8052 0.00000
118 0.8133 0.00000
119 0.8369 0.00000
120 0.8461 0.00000
121 0.9072 0.00000
122 0.9211 0.00000
123 0.9259 0.00000
124 1.0378 0.00000
125 1.0534 0.00000
126 1.0762 0.00000
127 1.0972 0.00000
128 1.1104 0.00000
129 1.1475 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
10.181 13.538 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.538 18.001 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.317 0.001 -0.003 8.448 -0.003 0.005
0.003 0.004 0.001 -4.315 0.001 -0.003 8.443 -0.002
-0.001 -0.002 -0.003 0.001 -4.311 0.005 -0.002 8.436
-0.004 -0.006 8.448 -0.003 0.005 -18.666 0.005 -0.009
-0.010 -0.013 -0.003 8.443 -0.002 0.005 -18.657 0.003
0.004 0.005 0.005 -0.002 8.436 -0.009 0.003 -18.644
total augmentation occupancy for first ion, spin component: 1
7.251 -3.072 0.100 0.201 -0.036 0.015 0.031 -0.006
-3.072 1.329 -0.076 -0.158 0.036 -0.008 -0.017 0.004
0.100 -0.076 1.591 -0.001 -0.005 0.137 -0.003 0.005
0.201 -0.158 -0.001 1.586 -0.000 -0.003 0.131 -0.002
-0.036 0.036 -0.005 -0.000 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -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 5024.80140 3715.98642 5242.89684 605.22937 -443.28180 1362.21454
Hartree 7019.55978 5838.67001 7481.79073 508.80754 -376.42135 1319.02294
E(xc) -723.85247 -724.08459 -723.85425 0.29215 -0.31638 -0.12099
Local -14036.10105-11541.59370-14692.79088 -1106.67397 798.83797 -2683.44064
n-local -65.77740 -63.19691 -65.42854 -0.34851 0.38716 -1.36874
augment 10.98095 10.19966 10.12829 -0.34662 1.41664 -0.04579
Kinetic 2746.61260 2741.78250 2721.87155 -7.37805 19.81302 4.10493
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0134326 -9.4738722 -12.6235068 -0.4180859 0.4352697 0.3662546
in kB -1.9606080 -1.6865359 -2.2472329 -0.0744275 0.0774866 0.0652005
external PRESSURE = -1.9647923 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.943E+02 -.317E+02 -.106E+03 -.931E+02 0.303E+02 0.103E+03 -.123E+01 0.138E+01 0.323E+01 0.107E-03 -.226E-04 0.111E-03
0.538E+02 0.182E+03 0.263E+02 -.534E+02 -.179E+03 -.260E+02 -.349E+00 -.296E+01 -.302E+00 0.197E-03 -.233E-04 -.263E-04
0.151E+03 0.112E+03 0.247E+02 -.149E+03 -.109E+03 -.244E+02 -.166E+01 -.258E+01 -.259E+00 0.378E-04 0.172E-04 -.130E-05
-.125E+03 -.281E+02 -.104E+03 0.123E+03 0.284E+02 0.101E+03 0.261E+01 -.384E+00 0.256E+01 -.141E-03 -.541E-04 0.753E-04
0.830E+02 -.546E+02 -.902E+02 -.801E+02 0.540E+02 0.890E+02 -.283E+01 0.555E+00 0.120E+01 -.336E-03 0.410E-04 0.120E-04
0.553E+02 -.148E+03 -.632E+02 -.531E+02 0.146E+03 0.620E+02 -.222E+01 0.168E+01 0.126E+01 -.132E-03 -.144E-03 0.143E-03
0.800E+02 0.545E+02 -.152E+01 -.822E+02 -.563E+02 0.131E-01 0.224E+01 0.184E+01 0.150E+01 0.240E-03 -.171E-04 0.913E-05
0.113E+03 0.229E+02 -.215E+02 -.113E+03 -.258E+02 0.232E+02 0.191E+00 0.285E+01 -.167E+01 0.338E-04 -.722E-05 0.215E-04
-.283E+02 -.159E+03 0.253E+02 0.300E+02 0.162E+03 -.265E+02 -.171E+01 -.262E+01 0.114E+01 0.513E-03 -.467E-04 -.257E-04
-.562E+02 0.947E+02 0.750E+02 0.577E+02 -.957E+02 -.758E+02 -.148E+01 0.101E+01 0.889E+00 0.165E-03 0.606E-03 0.490E-04
0.109E+02 0.161E+03 -.745E+02 -.111E+02 -.163E+03 0.759E+02 0.164E+00 0.226E+01 -.159E+01 0.291E-03 0.133E-03 -.278E-03
-.291E+02 -.491E+02 -.478E+02 0.272E+02 0.519E+02 0.482E+02 0.187E+01 -.260E+01 -.463E+00 -.247E-03 0.240E-03 -.494E-04
-.375E+02 -.872E+02 -.560E+02 0.356E+02 0.868E+02 0.587E+02 0.185E+01 0.366E+00 -.279E+01 -.110E-03 -.916E-04 0.163E-04
-.204E+03 0.101E+03 0.493E+02 0.206E+03 -.104E+03 -.509E+02 -.205E+01 0.203E+01 0.131E+01 0.290E-03 0.285E-03 0.289E-03
0.573E+02 0.972E+02 0.875E+02 -.590E+02 -.975E+02 -.889E+02 0.138E+01 0.396E+00 0.976E+00 -.992E-03 0.896E-03 0.222E-03
0.786E+02 0.109E+03 -.998E+02 -.803E+02 -.109E+03 0.102E+03 0.208E+01 0.209E+00 -.168E+01 0.440E-03 0.356E-03 0.134E-02
-.903E+02 -.619E+02 0.261E+03 0.126E+03 0.585E+02 -.272E+03 -.359E+02 0.342E+01 0.106E+02 0.341E-03 -.831E-04 -.807E-04
0.676E+02 -.562E+02 -.103E+03 -.743E+02 0.534E+02 0.120E+03 0.681E+01 0.290E+01 -.174E+02 0.514E-03 -.387E-04 -.412E-04
0.597E+02 -.111E+03 0.242E+03 -.258E+02 0.102E+03 -.241E+03 -.338E+02 0.898E+01 -.143E+01 0.151E-03 -.781E-04 -.197E-03
0.228E+03 -.228E+03 -.534E+02 -.212E+03 0.261E+03 0.452E+02 -.160E+02 -.333E+02 0.816E+01 0.240E-04 -.141E-04 0.174E-03
-.207E+02 0.235E+02 0.288E+03 0.452E+01 -.520E+02 -.306E+03 0.162E+02 0.284E+02 0.183E+02 -.369E-03 0.333E-04 -.167E-03
-.199E+03 0.451E+02 -.825E+02 0.205E+03 -.431E+02 0.970E+02 -.566E+01 -.192E+01 -.144E+02 -.646E-04 0.420E-03 0.144E-03
-.800E+02 -.116E+03 0.249E+03 0.690E+02 0.827E+02 -.255E+03 0.110E+02 0.328E+02 0.544E+01 -.139E-03 -.178E-03 -.241E-03
-.305E+03 -.173E+03 -.269E+02 0.332E+03 0.160E+03 0.353E+01 -.262E+02 0.133E+02 0.237E+02 -.152E-03 -.152E-03 0.676E-04
-.136E+02 0.478E+02 -.683E+01 0.134E+02 -.494E+02 0.735E+01 0.142E+00 0.167E+01 -.535E+00 0.770E-03 0.306E-03 -.204E-03
0.928E+02 0.409E+02 -.201E+03 -.918E+02 -.561E+02 0.204E+03 -.125E+01 0.152E+02 -.323E+01 0.231E-03 0.173E-03 -.202E-03
-.567E+01 -.120E+03 0.641E+02 -.784E+01 0.120E+03 -.687E+02 0.134E+02 -.893E-01 0.486E+01 -.621E-03 0.115E-03 -.238E-03
-.333E+02 0.124E+03 -.851E+00 0.323E+02 -.125E+03 0.149E+01 0.107E+01 0.721E+00 -.168E+00 -.215E-03 0.725E-03 0.946E-03
-.619E+02 0.784E+02 -.206E+03 0.480E+02 -.845E+02 0.210E+03 0.125E+02 0.507E+01 -.567E+01 -.323E-03 0.106E-03 0.771E-03
-.694E+02 0.181E+03 0.101E+03 0.559E+02 -.182E+03 -.107E+03 0.142E+02 0.999E+00 0.598E+01 0.208E-03 0.174E-03 0.232E-03
0.431E+02 0.274E+02 -.720E+02 -.447E+02 -.301E+02 0.762E+02 0.163E+01 0.268E+01 -.423E+01 0.377E-05 -.890E-05 0.677E-04
0.805E+01 -.740E+02 -.422E+02 -.691E+01 0.789E+02 0.439E+02 -.113E+01 -.486E+01 -.174E+01 0.293E-04 0.198E-04 0.466E-04
0.446E+02 -.471E+02 0.769E+02 -.506E+02 0.505E+02 -.808E+02 0.609E+01 -.343E+01 0.389E+01 0.480E-04 -.103E-04 -.338E-04
0.259E+02 0.630E+02 -.497E+02 -.266E+02 -.653E+02 0.545E+02 0.741E+00 0.230E+01 -.483E+01 0.395E-04 -.147E-04 0.229E-04
-.372E+02 0.599E+02 0.335E+02 0.418E+02 -.619E+02 -.355E+02 -.467E+01 0.191E+01 0.197E+01 0.705E-04 -.135E-04 -.175E-04
0.487E+02 0.580E+02 0.412E+02 -.526E+02 -.597E+02 -.445E+02 0.387E+01 0.169E+01 0.330E+01 0.301E-04 -.245E-04 -.334E-04
0.709E+02 0.141E+02 0.469E+02 -.747E+02 -.136E+02 -.506E+02 0.386E+01 -.567E+00 0.367E+01 0.306E-05 0.541E-05 -.164E-04
0.560E+02 0.404E+02 -.474E+02 -.582E+02 -.422E+02 0.519E+02 0.229E+01 0.178E+01 -.449E+01 -.281E-05 0.685E-05 0.359E-04
0.228E+01 0.677E+02 0.275E+02 0.937E+00 -.716E+02 -.293E+02 -.324E+01 0.393E+01 0.174E+01 0.253E-04 -.560E-05 -.168E-04
0.641E+02 -.607E+02 0.929E+02 -.688E+02 0.648E+02 -.987E+02 0.466E+01 -.409E+01 0.568E+01 0.189E-04 -.874E-05 -.450E-04
0.113E+03 0.759E+00 -.447E+02 -.120E+03 -.270E+01 0.481E+02 0.742E+01 0.192E+01 -.335E+01 -.112E-04 -.216E-05 0.455E-04
-.133E+02 -.345E+02 0.480E+02 0.143E+02 0.353E+02 -.508E+02 -.102E+01 -.863E+00 0.284E+01 0.113E-03 -.282E-04 0.482E-04
0.711E+01 -.624E+02 -.271E+02 -.719E+01 0.648E+02 0.290E+02 0.702E-01 -.244E+01 -.191E+01 0.925E-04 -.392E-04 -.216E-04
-.153E+02 0.411E+02 -.839E+01 0.168E+02 -.432E+02 0.994E+01 -.147E+01 0.213E+01 -.159E+01 -.937E-04 0.155E-03 -.624E-04
-.785E+01 0.228E+02 0.556E+02 0.795E+01 -.236E+02 -.586E+02 -.100E+00 0.746E+00 0.299E+01 0.945E-05 0.113E-03 0.113E-03
0.250E+02 0.597E+02 -.124E+01 -.269E+02 -.617E+02 -.167E-01 0.193E+01 0.204E+01 0.127E+01 0.530E-04 0.178E-04 -.422E-04
-.182E+02 0.435E+02 -.311E+02 0.208E+02 -.450E+02 0.324E+02 -.251E+01 0.147E+01 -.124E+01 0.440E-04 0.614E-04 -.723E-04
0.854E+02 -.183E+02 -.255E+02 -.920E+02 0.205E+02 0.244E+02 0.670E+01 -.216E+01 0.116E+01 -.118E-04 0.329E-04 -.131E-04
-.187E+02 -.440E+02 -.784E+02 0.221E+02 0.484E+02 0.833E+02 -.335E+01 -.432E+01 -.478E+01 0.556E-04 0.514E-04 -.591E-05
-.443E+02 -.380E+02 0.676E+02 0.493E+02 0.402E+02 -.726E+02 -.490E+01 -.213E+01 0.492E+01 -.267E-03 -.990E-04 0.189E-03
-.236E+01 -.544E+02 -.592E+02 0.335E+01 0.575E+02 0.652E+02 -.994E+00 -.319E+01 -.624E+01 -.917E-04 -.158E-03 -.289E-03
-.203E+02 -.993E+01 -.856E+02 0.198E+02 0.100E+02 0.909E+02 0.522E+00 -.698E-01 -.524E+01 -.465E-04 -.106E-04 0.565E-04
-.931E+02 0.162E+02 -.724E+01 0.980E+02 -.180E+02 0.636E+01 -.488E+01 0.182E+01 0.879E+00 -.167E-04 -.144E-04 0.166E-05
-.363E+02 -.618E+02 0.745E+02 0.393E+02 0.686E+02 -.774E+02 -.306E+01 -.681E+01 0.293E+01 -.426E-04 -.126E-04 -.415E-04
0.152E+02 -.428E+01 -.808E+02 -.153E+02 0.336E+01 0.861E+02 0.321E-01 0.926E+00 -.531E+01 -.559E-04 0.213E-05 0.684E-04
0.443E+02 0.257E+02 0.580E+01 -.475E+02 -.294E+02 -.809E+01 0.322E+01 0.370E+01 0.231E+01 -.151E-03 0.226E-04 -.545E-04
0.417E+02 -.638E+02 -.930E+01 -.439E+02 0.686E+02 0.846E+01 0.217E+01 -.478E+01 0.854E+00 -.943E-04 -.811E-05 -.114E-04
0.114E+02 -.817E+02 0.140E+02 -.116E+02 0.867E+02 -.162E+02 0.174E+00 -.493E+01 0.215E+01 -.265E-04 -.631E-04 0.343E-04
0.437E+01 -.352E+02 -.735E+02 -.413E+01 0.358E+02 0.788E+02 -.240E+00 -.570E+00 -.533E+01 -.295E-04 -.328E-04 0.527E-04
0.625E+02 -.142E+02 -.565E+00 -.673E+02 0.119E+02 -.534E+00 0.476E+01 0.232E+01 0.109E+01 -.307E-04 -.388E-04 0.259E-04
-.360E+02 -.885E+02 0.870E+02 0.382E+02 0.949E+02 -.922E+02 -.214E+01 -.630E+01 0.510E+01 -.226E-04 -.475E-04 -.444E-04
-.373E+02 -.890E+02 -.710E+02 0.377E+02 0.945E+02 0.763E+02 -.380E+00 -.582E+01 -.557E+01 -.208E-04 -.334E-04 0.314E-04
-.459E+02 0.148E+02 0.509E+02 0.465E+02 -.150E+02 -.536E+02 -.707E+00 0.158E+00 0.292E+01 0.747E-04 0.138E-03 -.407E-04
-.707E+02 0.255E+02 -.190E+02 0.731E+02 -.264E+02 0.207E+02 -.244E+01 0.847E+00 -.169E+01 0.365E-04 0.352E-04 0.121E-03
0.380E+02 0.427E+02 -.343E+00 -.406E+02 -.440E+02 0.129E+01 0.262E+01 0.131E+01 -.950E+00 -.254E-03 0.565E-04 0.740E-04
0.746E+01 0.817E+00 0.516E+02 -.795E+01 0.791E+00 -.539E+02 0.535E+00 -.174E+01 0.242E+01 -.165E-03 0.225E-03 -.818E-04
0.387E+02 -.281E+01 -.269E+02 -.411E+02 0.490E+01 0.271E+02 0.237E+01 -.201E+01 -.207E+00 0.107E-04 0.613E-04 0.146E-03
0.185E+02 0.566E+02 -.248E+02 -.196E+02 -.594E+02 0.252E+02 0.106E+01 0.286E+01 -.381E+00 0.267E-04 0.957E-04 0.157E-03
-.264E+02 -.607E+02 -.554E+02 0.280E+02 0.698E+02 0.577E+02 -.128E+01 -.767E+01 -.185E+01 -.114E-03 -.449E-03 -.523E-04
-.762E+02 0.587E+02 -.453E+02 0.830E+02 -.638E+02 0.471E+02 -.604E+01 0.454E+01 -.160E+01 -.418E-03 0.332E-03 -.520E-04
-.688E+02 0.118E+02 0.639E+02 0.732E+02 -.106E+02 -.680E+02 -.488E+01 -.143E+01 0.453E+01 0.445E-03 0.155E-03 -.365E-03
-.343E+02 0.834E+02 -.322E+02 0.362E+02 -.887E+02 0.364E+02 -.193E+01 0.543E+01 -.422E+01 0.172E-03 -.414E-03 0.375E-03
-----------------------------------------------------------------------------------------------
0.392E+02 -.580E+02 -.314E+02 -.355E-13 0.341E-12 0.234E-12 -.392E+02 0.579E+02 0.314E+02 0.148E-03 0.373E-02 0.317E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15978 10.57690 4.64658 -0.059271 0.016135 -0.042860
7.71008 7.96501 3.92331 -0.007677 0.047602 -0.001372
3.80320 9.15000 3.16971 0.000994 -0.006412 -0.006733
19.65956 12.75509 7.54121 -0.066246 -0.167431 -0.026076
16.76121 11.58529 7.58267 0.019788 0.022762 -0.018393
18.15160 15.49041 7.53941 -0.005328 0.013998 0.000688
7.77081 9.82850 4.02028 0.079890 0.019688 -0.002891
4.75299 10.74353 3.43675 -0.006606 -0.003506 -0.043719
10.51853 10.82439 5.16702 -0.035932 -0.150100 -0.043292
13.19099 9.52248 5.16321 0.013285 -0.015647 0.052318
10.95393 8.47405 7.03672 -0.036372 0.077490 -0.198108
18.47072 11.46660 6.83546 -0.019993 0.142811 -0.074822
19.57696 14.48287 6.86667 -0.052444 -0.029079 -0.106773
19.38113 8.41836 6.77723 0.062790 -0.158080 -0.272798
17.43819 6.39099 5.71776 -0.379572 0.086311 -0.439341
17.27964 7.29811 8.63619 0.370379 -0.078886 0.180565
8.15116 10.47694 2.54627 -0.081712 0.015929 -0.013947
8.97217 10.23945 5.08085 0.128700 0.051899 0.019065
5.47821 11.26049 2.01575 0.094174 -0.095872 0.165964
3.69362 11.96326 3.85226 0.088960 0.025638 -0.032499
18.37442 11.63553 5.18883 0.027617 0.003382 0.088189
19.06959 9.97469 7.19020 -0.012067 0.035108 0.055996
19.44751 14.26229 5.20776 -0.042603 -0.092537 0.129907
21.00111 15.31279 7.08998 0.111710 0.348964 0.289829
11.56422 9.56157 5.79127 -0.072170 0.073477 -0.016290
10.07333 9.22855 8.30902 -0.214194 -0.030664 -0.063052
13.85460 11.11715 5.24822 -0.078528 -0.008155 0.249389
18.02051 7.36547 7.03101 0.135932 0.272143 0.475432
18.35290 7.69039 9.94423 -1.397261 -0.999896 -0.941550
18.45998 5.13065 5.14291 0.651844 -0.041360 -0.466207
5.80976 10.00944 5.52583 0.004983 0.005604 0.013048
6.39429 11.59697 5.00071 0.009794 -0.015285 0.004227
7.38814 10.89165 2.08877 0.050267 -0.031597 0.019286
7.55106 7.50556 4.90906 -0.007440 -0.014798 0.028605
8.66061 7.58333 3.52290 0.020948 -0.014380 -0.007026
6.90775 7.63066 3.25011 -0.030132 -0.032850 -0.022446
3.00997 9.27785 2.41565 0.022693 -0.002727 0.020962
3.33237 8.79658 4.10127 0.005880 0.006855 -0.014878
4.47390 8.35096 2.81672 -0.018269 0.016453 0.006592
4.92200 11.72439 1.37519 -0.099733 0.081352 -0.110579
2.84259 11.71217 4.23721 -0.084520 -0.025434 0.038640
11.01649 11.22822 3.81777 -0.026311 -0.012224 0.068800
10.48006 11.99742 6.08679 -0.005114 0.002748 0.004830
13.91125 8.47045 5.95317 -0.010021 0.038724 -0.032638
13.24563 9.16842 3.71324 -0.001672 0.002943 -0.005045
10.01415 7.49280 6.42223 0.000621 -0.010307 0.014670
12.13717 7.79596 7.61758 0.088048 -0.056312 0.061144
9.12029 9.54933 8.13717 0.101328 -0.038893 0.019417
10.54223 9.84254 8.96580 0.069676 0.094691 0.104301
14.54880 11.40911 4.56722 0.083238 0.043843 -0.053270
14.00956 11.57027 6.15164 -0.010247 -0.083410 -0.207643
19.54186 12.77942 8.63759 0.005487 0.019222 0.022881
20.68027 12.37956 7.34720 0.005310 0.017808 -0.004033
18.75577 12.47546 4.85537 -0.012128 -0.012031 0.011041
16.76505 11.40092 8.66680 0.004379 0.000600 0.016067
16.10806 10.83490 7.11210 -0.011149 -0.008341 0.012484
16.31987 12.57914 7.40359 0.012114 -0.027235 0.012620
18.12791 16.49766 7.09694 0.003840 0.018813 -0.007383
18.21541 15.60309 8.63255 0.005453 0.003172 0.020551
17.18895 15.00925 7.31524 -0.029916 -0.019959 -0.006414
19.69546 15.00489 4.63876 0.031695 0.094030 -0.073642
21.01740 16.01245 7.77177 -0.006679 -0.273551 -0.269647
19.72972 8.31518 5.31485 -0.031228 0.022301 0.177069
20.55941 8.00804 7.59437 -0.021677 0.000059 0.014386
16.17403 5.75935 6.20531 0.048222 0.022509 0.001245
17.18761 7.25670 4.51281 0.047377 -0.129409 0.183983
16.15841 8.26890 8.73304 -0.068987 0.076095 0.005752
16.77874 5.90097 8.81179 0.026041 0.051042 0.013817
18.52040 8.63513 10.16237 0.308791 1.465549 0.378952
19.13788 7.11242 10.14058 0.825042 -0.544399 0.229125
19.21187 5.35186 4.46776 -0.503238 -0.139406 0.444970
18.74556 4.36486 5.75156 -0.020851 0.032420 -0.031436
-----------------------------------------------------------------------------------
total drift: -0.020483 -0.033189 0.020467
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4514165441 eV
energy without entropy= -383.5016440455 energy(sigma->0) = -383.46815904
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.177
2 0.672 1.506 0.017 2.196
3 0.671 1.503 0.017 2.191
4 0.671 1.493 0.013 2.177
5 0.672 1.504 0.017 2.194
6 0.672 1.506 0.017 2.195
7 0.667 0.960 0.333 1.959
8 0.672 0.957 0.316 1.945
9 0.677 0.956 0.262 1.894
10 0.678 0.982 0.237 1.898
11 0.680 0.983 0.235 1.898
12 0.665 0.958 0.333 1.956
13 0.673 0.961 0.319 1.953
14 0.673 0.963 0.274 1.910
15 0.678 0.986 0.243 1.906
16 0.679 0.972 0.229 1.880
17 1.244 2.948 0.010 4.202
18 1.236 2.969 0.005 4.209
19 1.241 2.955 0.010 4.206
20 1.245 2.945 0.010 4.200
21 1.244 2.947 0.010 4.201
22 1.234 2.980 0.005 4.218
23 1.242 2.953 0.010 4.205
24 1.245 2.941 0.010 4.196
25 0.974 2.190 0.006 3.170
26 0.964 2.236 0.014 3.214
27 0.964 2.233 0.014 3.210
28 0.975 2.198 0.006 3.178
29 0.962 2.266 0.015 3.243
30 0.965 2.225 0.014 3.203
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 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.156 0.006 0.000 0.162
42 0.151 0.001 0.000 0.151
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 0.153
48 0.160 0.004 0.000 0.164
49 0.162 0.004 0.000 0.166
50 0.161 0.004 0.000 0.165
51 0.160 0.004 0.000 0.164
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 0.164
61 0.155 0.006 0.000 0.161
62 0.153 0.006 0.000 0.158
63 0.150 0.001 0.000 0.151
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.150 0.001 0.000 0.150
67 0.152 0.001 0.000 0.153
68 0.151 0.001 0.000 0.152
69 0.170 0.005 0.000 0.175
70 0.167 0.004 0.000 0.172
71 0.156 0.004 0.000 0.160
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.77 3.02 91.90
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 700.323
User time (sec): 620.660
System time (sec): 79.663
Elapsed time (sec): 700.986
Maximum memory used (kb): 1307540.
Average memory used (kb): N/A
Minor page faults: 411491
Major page faults: 0
Voluntary context switches: 12471