./iterations/neb0_image02_iter22_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:47:54
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.399 0.261- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.272 0.525 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.65
19 0.183 0.563 0.135- 40 0.97 8 1.68
20 0.123 0.598 0.256- 41 0.97 8 1.67
21 0.613 0.582 0.345- 54 0.98 12 1.65
22 0.635 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.348- 61 0.97 13 1.68
24 0.700 0.765 0.474- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.462 0.554- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73
28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.76
29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.72
30 0.616 0.257 0.344- 71 1.02 72 1.02 15 1.73
31 0.193 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.376 0.327- 2 1.10
35 0.289 0.380 0.234- 2 1.10
36 0.230 0.381 0.216- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.187- 3 1.10
40 0.164 0.586 0.091- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.254- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.50
45 0.442 0.459 0.248- 10 1.49
46 0.333 0.375 0.428- 11 1.49
47 0.404 0.390 0.508- 11 1.49
48 0.304 0.478 0.543- 26 1.02
49 0.352 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.411- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.618 0.490- 4 1.10
54 0.626 0.624 0.323- 21 0.98
55 0.559 0.569 0.576- 5 1.10
56 0.537 0.542 0.472- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.656 0.750 0.310- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.287 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.415 0.582- 16 1.49
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.432 0.678- 29 1.02
70 0.638 0.355 0.676- 29 1.02
71 0.641 0.268 0.299- 30 1.02
72 0.626 0.219 0.385- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.205085480 0.528736000 0.309826240
0.257052110 0.398557810 0.261036010
0.126846140 0.457478020 0.211105390
0.655110050 0.637114200 0.502814300
0.558543080 0.579411990 0.504126730
0.605161180 0.774232170 0.502732890
0.259023380 0.491741720 0.268059280
0.158371980 0.537203960 0.228871700
0.350501020 0.540922390 0.344105760
0.439656260 0.476426470 0.344808790
0.364876930 0.423836590 0.468519330
0.615618280 0.573273420 0.454967150
0.652720230 0.723757090 0.457973830
0.645957500 0.420674910 0.451325490
0.581065190 0.319263720 0.380879840
0.575916060 0.365118100 0.575865370
0.271621050 0.524820860 0.170241790
0.299019940 0.511979050 0.338964380
0.182860540 0.562964030 0.134541490
0.123049290 0.598372440 0.255816480
0.613264570 0.581576460 0.345330060
0.635354240 0.498540110 0.479211780
0.648419730 0.713005760 0.347513010
0.700345660 0.765161230 0.473583380
0.385244470 0.478035930 0.385744020
0.335711650 0.461587760 0.553934800
0.461632980 0.556132570 0.350958660
0.600625470 0.368450190 0.469385230
0.611174590 0.383935330 0.662728760
0.616027450 0.256524650 0.343530910
0.193481660 0.500109240 0.368307570
0.212943760 0.579571460 0.333986230
0.246108090 0.544942010 0.139457720
0.251895730 0.375538540 0.326852810
0.288769540 0.379523310 0.234270630
0.230281820 0.381468440 0.216321560
0.100338560 0.463691280 0.161036370
0.111305660 0.439742320 0.273285320
0.149261130 0.417682140 0.187486080
0.164382950 0.586134030 0.091370270
0.094668890 0.585975790 0.281874190
0.366888700 0.560932160 0.254216970
0.349356550 0.599797790 0.405167700
0.463667970 0.424023690 0.397406000
0.441769760 0.459092540 0.248016100
0.333406290 0.374686050 0.428247810
0.404340000 0.389557400 0.507801350
0.304096290 0.478082040 0.542940820
0.351701750 0.492034030 0.597907590
0.484521190 0.571095080 0.305023810
0.467425000 0.578350850 0.410866790
0.650985530 0.638646870 0.575896700
0.689185230 0.618372030 0.490357600
0.625626310 0.623894920 0.323461620
0.558653720 0.569499540 0.576281180
0.536521090 0.542418840 0.472302320
0.544084520 0.629355400 0.493175540
0.604406890 0.824649810 0.473304470
0.607208760 0.779762000 0.575672860
0.573097070 0.750074170 0.487526630
0.656475460 0.750377890 0.309551980
0.700701470 0.800175520 0.518255620
0.657457360 0.415595540 0.354576440
0.685114240 0.400290150 0.506137140
0.539288820 0.287321710 0.413786830
0.572883240 0.362124280 0.301371360
0.538710140 0.414502980 0.582209220
0.558748610 0.295685120 0.587664530
0.617680950 0.432479720 0.677807670
0.638132880 0.354843420 0.676014010
0.640664830 0.267625060 0.299306810
0.625582910 0.218742870 0.384801090
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)
0.20508548 0.52873600 0.30982624
0.25705211 0.39855781 0.26103601
0.12684614 0.45747802 0.21110539
0.65511005 0.63711420 0.50281430
0.55854308 0.57941199 0.50412673
0.60516118 0.77423217 0.50273289
0.25902338 0.49174172 0.26805928
0.15837198 0.53720396 0.22887170
0.35050102 0.54092239 0.34410576
0.43965626 0.47642647 0.34480879
0.36487693 0.42383659 0.46851933
0.61561828 0.57327342 0.45496715
0.65272023 0.72375709 0.45797383
0.64595750 0.42067491 0.45132549
0.58106519 0.31926372 0.38087984
0.57591606 0.36511810 0.57586537
0.27162105 0.52482086 0.17024179
0.29901994 0.51197905 0.33896438
0.18286054 0.56296403 0.13454149
0.12304929 0.59837244 0.25581648
0.61326457 0.58157646 0.34533006
0.63535424 0.49854011 0.47921178
0.64841973 0.71300576 0.34751301
0.70034566 0.76516123 0.47358338
0.38524447 0.47803593 0.38574402
0.33571165 0.46158776 0.55393480
0.46163298 0.55613257 0.35095866
0.60062547 0.36845019 0.46938523
0.61117459 0.38393533 0.66272876
0.61602745 0.25652465 0.34353091
0.19348166 0.50010924 0.36830757
0.21294376 0.57957146 0.33398623
0.24610809 0.54494201 0.13945772
0.25189573 0.37553854 0.32685281
0.28876954 0.37952331 0.23427063
0.23028182 0.38146844 0.21632156
0.10033856 0.46369128 0.16103637
0.11130566 0.43974232 0.27328532
0.14926113 0.41768214 0.18748608
0.16438295 0.58613403 0.09137027
0.09466889 0.58597579 0.28187419
0.36688870 0.56093216 0.25421697
0.34935655 0.59979779 0.40516770
0.46366797 0.42402369 0.39740600
0.44176976 0.45909254 0.24801610
0.33340629 0.37468605 0.42824781
0.40434000 0.38955740 0.50780135
0.30409629 0.47808204 0.54294082
0.35170175 0.49203403 0.59790759
0.48452119 0.57109508 0.30502381
0.46742500 0.57835085 0.41086679
0.65098553 0.63864687 0.57589670
0.68918523 0.61837203 0.49035760
0.62562631 0.62389492 0.32346162
0.55865372 0.56949954 0.57628118
0.53652109 0.54241884 0.47230232
0.54408452 0.62935540 0.49317554
0.60440689 0.82464981 0.47330447
0.60720876 0.77976200 0.57567286
0.57309707 0.75007417 0.48752663
0.65647546 0.75037789 0.30955198
0.70070147 0.80017552 0.51825562
0.65745736 0.41559554 0.35457644
0.68511424 0.40029015 0.50613714
0.53928882 0.28732171 0.41378683
0.57288324 0.36212428 0.30137136
0.53871014 0.41450298 0.58220922
0.55874861 0.29568512 0.58766453
0.61768095 0.43247972 0.67780767
0.63813288 0.35484342 0.67601401
0.64066483 0.26762506 0.29930681
0.62558291 0.21874287 0.38480109
position of ions in cartesian coordinates (Angst):
6.15256440 10.57472000 4.64739360
7.71156330 7.97115620 3.91554015
3.80538420 9.14956040 3.16658085
19.65330150 12.74228400 7.54221450
16.75629240 11.58823980 7.56190095
18.15483540 15.48464340 7.54099335
7.77070140 9.83483440 4.02088920
4.75115940 10.74407920 3.43307550
10.51503060 10.81844780 5.16158640
13.18968780 9.52852940 5.17213185
10.94630790 8.47673180 7.02778995
18.46854840 11.46546840 6.82450725
19.58160690 14.47514180 6.86960745
19.37872500 8.41349820 6.76988235
17.43195570 6.38527440 5.71319760
17.27748180 7.30236200 8.63798055
8.14863150 10.49641720 2.55362685
8.97059820 10.23958100 5.08446570
5.48581620 11.25928060 2.01812235
3.69147870 11.96744880 3.83724720
18.39793710 11.63152920 5.17995090
19.06062720 9.97080220 7.18817670
19.45259190 14.26011520 5.21269515
21.01036980 15.30322460 7.10375070
11.55733410 9.56071860 5.78616030
10.07134950 9.23175520 8.30902200
13.84898940 11.12265140 5.26437990
18.01876410 7.36900380 7.04077845
18.33523770 7.67870660 9.94093140
18.48082350 5.13049300 5.15296365
5.80444980 10.00218480 5.52461355
6.38831280 11.59142920 5.00979345
7.38324270 10.89884020 2.09186580
7.55687190 7.51077080 4.90279215
8.66308620 7.59046620 3.51405945
6.90845460 7.62936880 3.24482340
3.01015680 9.27382560 2.41554555
3.33916980 8.79484640 4.09927980
4.47783390 8.35364280 2.81229120
4.93148850 11.72268060 1.37055405
2.84006670 11.71951580 4.22811285
11.00666100 11.21864320 3.81325455
10.48069650 11.99595580 6.07751550
13.91003910 8.48047380 5.96109000
13.25309280 9.18185080 3.72024150
10.00218870 7.49372100 6.42371715
12.13020000 7.79114800 7.61702025
9.12288870 9.56164080 8.14411230
10.55105250 9.84068060 8.96861385
14.53563570 11.42190160 4.57535715
14.02275000 11.56701700 6.16300185
19.52956590 12.77293740 8.63845050
20.67555690 12.36744060 7.35536400
18.76878930 12.47789840 4.85192430
16.75961160 11.38999080 8.64421770
16.09563270 10.84837680 7.08453480
16.32253560 12.58710800 7.39763310
18.13220670 16.49299620 7.09956705
18.21626280 15.59524000 8.63509290
17.19291210 15.00148340 7.31289945
19.69426380 15.00755780 4.64327970
21.02104410 16.00351040 7.77383430
19.72372080 8.31191080 5.31864660
20.55342720 8.00580300 7.59205710
16.17866460 5.74643420 6.20680245
17.18649720 7.24248560 4.52057040
16.16130420 8.29005960 8.73313830
16.76245830 5.91370240 8.81496795
18.53042850 8.64959440 10.16711505
19.14398640 7.09686840 10.14021015
19.21994490 5.35250120 4.48960215
18.76748730 4.37485740 5.77201635
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2392
Maximum index for augmentation-charges 1426 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448064E+04 (-0.4419328E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -19511.36492107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77924759
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00759726
eigenvalues EBANDS = -1103.15939981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.06358074 eV
energy without entropy = 1448.05598349 energy(sigma->0) = 1448.06104832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223604E+04 (-0.1146997E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -19511.36492107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77924759
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05653354
eigenvalues EBANDS = -2326.81226339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.45965346 eV
energy without entropy = 224.40311991 energy(sigma->0) = 224.44080894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5873122E+03 (-0.5841755E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -19511.36492107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77924759
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03478024
eigenvalues EBANDS = -2914.10269917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.85253562 eV
energy without entropy = -362.88731587 energy(sigma->0) = -362.86412904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7061057E+02 (-0.7037274E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -19511.36492107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77924759
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03925449
eigenvalues EBANDS = -2984.71774701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46310922 eV
energy without entropy = -433.50236371 energy(sigma->0) = -433.47619405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1583904E+01 (-0.1581304E+01)
number of electron 184.0000035 magnetization
augmentation part 8.2861677 magnetization
Broyden mixing:
rms(total) = 0.42610E+01 rms(broyden)= 0.42586E+01
rms(prec ) = 0.44212E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -19511.36492107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77924759
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03943813
eigenvalues EBANDS = -2986.30183491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.04701348 eV
energy without entropy = -435.08645161 energy(sigma->0) = -435.06015952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4595868E+02 (-0.1480183E+02)
number of electron 184.0000031 magnetization
augmentation part 6.3921217 magnetization
Broyden mixing:
rms(total) = 0.20797E+01 rms(broyden)= 0.20789E+01
rms(prec ) = 0.21182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -19940.07807016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.08832338
PAW double counting = 10122.47094051 -9976.97967786
entropy T*S EENTRO = 0.04981133
eigenvalues EBANDS = -2531.83246772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08833033 eV
energy without entropy = -389.13814166 energy(sigma->0) = -389.10493411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3465524E+01 (-0.1353984E+01)
number of electron 184.0000030 magnetization
augmentation part 6.1006863 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
1.2882 1.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -20082.89735318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.29729617
PAW double counting = 15014.68923577 -14869.91911579
entropy T*S EENTRO = 0.02817495
eigenvalues EBANDS = -2393.01385396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62280585 eV
energy without entropy = -385.65098080 energy(sigma->0) = -385.63219750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1478307E+01 (-0.2074761E+00)
number of electron 184.0000032 magnetization
augmentation part 6.1960757 magnetization
Broyden mixing:
rms(total) = 0.43229E+00 rms(broyden)= 0.43222E+00
rms(prec ) = 0.45178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4737
2.2717 1.0747 1.0747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -20156.26752229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.29365306
PAW double counting = 17237.89488980 -17093.33588401
entropy T*S EENTRO = 0.04307791
eigenvalues EBANDS = -2321.96552399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14449933 eV
energy without entropy = -384.18757724 energy(sigma->0) = -384.15885864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5387276E+00 (-0.1655275E+00)
number of electron 184.0000030 magnetization
augmentation part 6.1682648 magnetization
Broyden mixing:
rms(total) = 0.14016E+00 rms(broyden)= 0.13999E+00
rms(prec ) = 0.15910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3072
2.2842 1.0975 0.9236 0.9236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -20238.87549449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48370598
PAW double counting = 18920.61936810 -18776.36791890
entropy T*S EENTRO = 0.02700254
eigenvalues EBANDS = -2242.68524512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60577170 eV
energy without entropy = -383.63277424 energy(sigma->0) = -383.61477255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5972731E-01 (-0.4475757E-01)
number of electron 184.0000030 magnetization
augmentation part 6.1607421 magnetization
Broyden mixing:
rms(total) = 0.10027E+00 rms(broyden)= 0.10010E+00
rms(prec ) = 0.11692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2007
2.3090 1.1108 1.0125 0.7855 0.7855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -20254.99808083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.89396435
PAW double counting = 18976.75770082 -18832.47539832
entropy T*S EENTRO = 0.02730195
eigenvalues EBANDS = -2226.94434257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54604439 eV
energy without entropy = -383.57334635 energy(sigma->0) = -383.55514504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3847651E-01 (-0.1185129E-01)
number of electron 184.0000030 magnetization
augmentation part 6.1561424 magnetization
Broyden mixing:
rms(total) = 0.82067E-01 rms(broyden)= 0.81961E-01
rms(prec ) = 0.98897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2022
2.2453 1.3525 1.1157 1.1157 0.9046 0.4795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -20265.00595558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.12683298
PAW double counting = 19006.89526960 -18862.58806655
entropy T*S EENTRO = 0.04243163
eigenvalues EBANDS = -2217.17089017
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50756789 eV
energy without entropy = -383.54999952 energy(sigma->0) = -383.52171176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1499865E-01 (-0.1480172E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1586016 magnetization
Broyden mixing:
rms(total) = 0.94985E-01 rms(broyden)= 0.94738E-01
rms(prec ) = 0.10805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1428
1.9882 1.9882 1.0634 1.0634 0.7568 0.7568 0.3828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -20280.95624122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37604141
PAW double counting = 18990.14327596 -18845.77610911
entropy T*S EENTRO = 0.04474870
eigenvalues EBANDS = -2201.51709517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49256924 eV
energy without entropy = -383.53731794 energy(sigma->0) = -383.50748547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1627927E-01 (-0.1863010E-01)
number of electron 184.0000030 magnetization
augmentation part 6.1542643 magnetization
Broyden mixing:
rms(total) = 0.73180E-01 rms(broyden)= 0.72873E-01
rms(prec ) = 0.86136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1106
2.1186 2.1186 1.0638 1.0638 0.8535 0.8535 0.4064 0.4064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -20289.92505272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53884504
PAW double counting = 18980.03936375 -18835.65120938
entropy T*S EENTRO = 0.04667793
eigenvalues EBANDS = -2192.71772479
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47628998 eV
energy without entropy = -383.52296790 energy(sigma->0) = -383.49184929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1390405E-01 (-0.6767585E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1525796 magnetization
Broyden mixing:
rms(total) = 0.34583E-01 rms(broyden)= 0.34381E-01
rms(prec ) = 0.45444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2070
2.5737 2.5737 1.0900 1.0900 0.9459 0.9459 0.8489 0.3974 0.3974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -20300.27534742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71074159
PAW double counting = 18973.14294425 -18828.73249776
entropy T*S EENTRO = 0.04522374
eigenvalues EBANDS = -2182.54626051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46238593 eV
energy without entropy = -383.50760967 energy(sigma->0) = -383.47746051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2131592E-02 (-0.2416266E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1504365 magnetization
Broyden mixing:
rms(total) = 0.36203E-01 rms(broyden)= 0.36084E-01
rms(prec ) = 0.43149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1913
2.7058 2.7058 1.1322 1.1322 1.0528 0.9045 0.9045 0.5291 0.4230 0.4230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -20318.19264015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97090310
PAW double counting = 18949.68522258 -18805.23861606
entropy T*S EENTRO = 0.04797676
eigenvalues EBANDS = -2164.92591076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46025433 eV
energy without entropy = -383.50823109 energy(sigma->0) = -383.47624659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2840868E-02 (-0.1568526E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1498705 magnetization
Broyden mixing:
rms(total) = 0.24007E-01 rms(broyden)= 0.23934E-01
rms(prec ) = 0.29861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1835
3.0745 2.6017 1.1465 1.1465 0.9503 0.9503 0.9812 0.8060 0.4837 0.4386
0.4386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -20324.72935250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04609555
PAW double counting = 18939.72160528 -18795.26918845
entropy T*S EENTRO = 0.04980805
eigenvalues EBANDS = -2158.47487333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46309520 eV
energy without entropy = -383.51290326 energy(sigma->0) = -383.47969789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5338860E-02 (-0.3420936E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1490750 magnetization
Broyden mixing:
rms(total) = 0.17702E-01 rms(broyden)= 0.17665E-01
rms(prec ) = 0.22325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
3.3853 2.5688 1.0012 1.0012 1.2607 1.2428 1.2428 0.8690 0.8690 0.4336
0.4336 0.4487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -20330.71469463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09530654
PAW double counting = 18927.15864925 -18782.70061230
entropy T*S EENTRO = 0.05091898
eigenvalues EBANDS = -2152.55081208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46843406 eV
energy without entropy = -383.51935304 energy(sigma->0) = -383.48540705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1147135E-01 (-0.9049019E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1477912 magnetization
Broyden mixing:
rms(total) = 0.30199E-01 rms(broyden)= 0.30114E-01
rms(prec ) = 0.33254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1570
3.5194 2.5222 1.2854 1.2854 1.0231 1.0231 1.0400 0.8197 0.8197 0.4338
0.4338 0.4177 0.4177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -20337.89718844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14694578
PAW double counting = 18918.47070631 -18774.01136643
entropy T*S EENTRO = 0.04884245
eigenvalues EBANDS = -2145.43065527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47990541 eV
energy without entropy = -383.52874786 energy(sigma->0) = -383.49618623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8892380E-03 (-0.1739243E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1485506 magnetization
Broyden mixing:
rms(total) = 0.14487E-01 rms(broyden)= 0.14465E-01
rms(prec ) = 0.16850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1547
3.6605 2.5254 1.4384 1.4384 1.0348 1.0348 0.8834 0.8834 0.8003 0.8003
0.4184 0.4184 0.4146 0.4146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -20338.44999186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15155351
PAW double counting = 18918.15773590 -18773.69646162
entropy T*S EENTRO = 0.04972488
eigenvalues EBANDS = -2144.88438717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47901617 eV
energy without entropy = -383.52874105 energy(sigma->0) = -383.49559113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5866806E-02 (-0.8312361E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1484789 magnetization
Broyden mixing:
rms(total) = 0.15440E-01 rms(broyden)= 0.15429E-01
rms(prec ) = 0.17546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2531
4.4353 2.4583 2.2444 1.0908 1.0908 1.2709 0.9997 0.9997 0.8417 0.8417
0.8356 0.4306 0.4306 0.4133 0.4133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -20341.19127110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16398517
PAW double counting = 18918.95701345 -18774.49561428
entropy T*S EENTRO = 0.04976570
eigenvalues EBANDS = -2142.16157211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48488298 eV
energy without entropy = -383.53464868 energy(sigma->0) = -383.50147154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8117553E-02 (-0.1253013E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1482588 magnetization
Broyden mixing:
rms(total) = 0.10305E-01 rms(broyden)= 0.10290E-01
rms(prec ) = 0.11751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3017
5.1775 2.5700 2.1680 1.2861 1.2861 1.1716 1.1716 0.9637 0.9637 1.0342
0.6674 0.6674 0.4296 0.4296 0.4206 0.4206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -20345.49181044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18262485
PAW double counting = 18919.53622121 -18775.07403752
entropy T*S EENTRO = 0.04933795
eigenvalues EBANDS = -2137.88814678
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49300053 eV
energy without entropy = -383.54233848 energy(sigma->0) = -383.50944651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5179203E-02 (-0.5578330E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1481004 magnetization
Broyden mixing:
rms(total) = 0.52664E-02 rms(broyden)= 0.52462E-02
rms(prec ) = 0.61245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3607
5.9072 2.5890 2.4816 1.3668 1.3668 1.2303 1.0603 1.0603 1.0802 1.0802
0.8044 0.7019 0.7019 0.4301 0.4301 0.4201 0.4201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -20347.48707559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18693539
PAW double counting = 18918.45644571 -18773.99250151
entropy T*S EENTRO = 0.04989208
eigenvalues EBANDS = -2135.90468601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49817973 eV
energy without entropy = -383.54807182 energy(sigma->0) = -383.51481043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4977201E-02 (-0.2601177E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1482108 magnetization
Broyden mixing:
rms(total) = 0.36600E-02 rms(broyden)= 0.36440E-02
rms(prec ) = 0.42152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4332
6.7694 3.0720 2.3698 1.9030 1.2540 1.2540 0.9561 0.9561 1.2146 1.0595
1.0595 0.9138 0.6582 0.6582 0.4300 0.4300 0.4196 0.4196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -20348.69435133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18428578
PAW double counting = 18920.50462647 -18776.03987823
entropy T*S EENTRO = 0.04994836
eigenvalues EBANDS = -2134.70059817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50315693 eV
energy without entropy = -383.55310529 energy(sigma->0) = -383.51980639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3563305E-02 (-0.2632532E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1483227 magnetization
Broyden mixing:
rms(total) = 0.50249E-02 rms(broyden)= 0.50130E-02
rms(prec ) = 0.54976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4358
7.0946 3.2267 2.3151 1.6896 1.3510 1.3510 1.2514 1.2514 1.0492 1.0492
0.8591 0.8591 0.8195 0.7074 0.7074 0.4299 0.4299 0.4197 0.4197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -20349.36338585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17930008
PAW double counting = 18921.93525620 -18777.46975654
entropy T*S EENTRO = 0.05012649
eigenvalues EBANDS = -2134.03107081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50672024 eV
energy without entropy = -383.55684673 energy(sigma->0) = -383.52342907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.1319053E-02 (-0.8406405E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1482464 magnetization
Broyden mixing:
rms(total) = 0.16719E-02 rms(broyden)= 0.16560E-02
rms(prec ) = 0.19023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4483
7.2545 3.3654 2.3480 1.8144 1.8144 1.2185 1.2185 1.0606 1.0606 1.1243
0.9519 0.9519 0.8638 0.8638 0.6782 0.6782 0.4299 0.4299 0.4198 0.4198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -20349.53657075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17671025
PAW double counting = 18921.65366809 -18777.18820868
entropy T*S EENTRO = 0.05002404
eigenvalues EBANDS = -2133.85647243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50803929 eV
energy without entropy = -383.55806333 energy(sigma->0) = -383.52471397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1192748E-02 (-0.5677988E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1481361 magnetization
Broyden mixing:
rms(total) = 0.93982E-03 rms(broyden)= 0.93450E-03
rms(prec ) = 0.11345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5141
7.6848 3.9467 2.3410 2.2552 2.2552 1.2368 1.2368 1.1529 1.0118 1.0118
1.0088 1.0088 0.8685 0.8685 0.8449 0.6823 0.6823 0.4299 0.4299 0.4197
0.4197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -20349.63946334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17517441
PAW double counting = 18922.10762769 -18777.64240282
entropy T*S EENTRO = 0.04999344
eigenvalues EBANDS = -2133.75297162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50923204 eV
energy without entropy = -383.55922548 energy(sigma->0) = -383.52589652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9614427E-03 (-0.4644946E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1481044 magnetization
Broyden mixing:
rms(total) = 0.14190E-02 rms(broyden)= 0.14176E-02
rms(prec ) = 0.15488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5300
7.9444 4.3022 2.4456 2.4456 1.6651 1.6651 1.2321 1.2321 1.0428 1.0428
1.0535 1.0535 0.9778 0.8722 0.8722 0.7521 0.6809 0.6809 0.4299 0.4299
0.4197 0.4197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -20349.75846730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17322717
PAW double counting = 18922.44963472 -18777.98451784
entropy T*S EENTRO = 0.04994307
eigenvalues EBANDS = -2133.63282349
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51019348 eV
energy without entropy = -383.56013655 energy(sigma->0) = -383.52684117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3278056E-03 (-0.9629788E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1481179 magnetization
Broyden mixing:
rms(total) = 0.70513E-03 rms(broyden)= 0.70246E-03
rms(prec ) = 0.76958E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5720
8.1475 4.7261 2.6421 2.6421 1.9192 1.9192 1.1533 1.1533 1.0471 1.0471
1.1094 1.1094 0.8875 0.8875 0.9810 0.8569 0.8569 0.6852 0.6852 0.4299
0.4299 0.4197 0.4197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -20349.78683594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17255422
PAW double counting = 18922.44699307 -18777.98183680
entropy T*S EENTRO = 0.04999422
eigenvalues EBANDS = -2133.60420025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51052129 eV
energy without entropy = -383.56051551 energy(sigma->0) = -383.52718603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2407673E-03 (-0.1306069E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1481294 magnetization
Broyden mixing:
rms(total) = 0.34592E-03 rms(broyden)= 0.34384E-03
rms(prec ) = 0.39939E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5738
8.3430 5.2119 2.6138 2.6138 1.7785 1.7785 1.2534 1.2534 1.1377 1.1377
1.0315 1.0315 1.1094 0.9126 0.9126 0.9083 0.9083 0.7716 0.6821 0.6821
0.4299 0.4299 0.4197 0.4197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -20349.81487827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17225085
PAW double counting = 18922.32954752 -18777.86441650
entropy T*S EENTRO = 0.04998348
eigenvalues EBANDS = -2133.57605933
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51076206 eV
energy without entropy = -383.56074554 energy(sigma->0) = -383.52742322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7294375E-04 (-0.2233184E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1481211 magnetization
Broyden mixing:
rms(total) = 0.21362E-03 rms(broyden)= 0.21311E-03
rms(prec ) = 0.25421E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5921
8.5090 5.4088 2.6762 2.6762 1.8837 1.8837 1.6839 1.1419 1.1419 1.0184
1.0184 1.1282 1.1282 0.8944 0.8944 0.9842 0.9842 0.8474 0.8322 0.6843
0.6843 0.4299 0.4299 0.4197 0.4197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -20349.81993906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17225770
PAW double counting = 18922.43248075 -18777.96740670
entropy T*S EENTRO = 0.04997616
eigenvalues EBANDS = -2133.57101404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51083500 eV
energy without entropy = -383.56081116 energy(sigma->0) = -383.52749372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7966366E-04 (-0.2233958E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1481190 magnetization
Broyden mixing:
rms(total) = 0.16197E-03 rms(broyden)= 0.16173E-03
rms(prec ) = 0.18798E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6220
8.6246 5.8005 3.1169 2.5582 2.1633 2.1633 1.4102 1.4102 1.1016 1.1016
1.0275 1.0275 1.1006 1.0775 1.0775 0.8984 0.8984 0.8797 0.8797 0.7894
0.6836 0.6836 0.4299 0.4299 0.4197 0.4197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -20349.83278554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17231271
PAW double counting = 18922.31485998 -18777.84977478
entropy T*S EENTRO = 0.04997238
eigenvalues EBANDS = -2133.55830960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51091466 eV
energy without entropy = -383.56088704 energy(sigma->0) = -383.52757212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4150954E-04 (-0.1668192E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1481223 magnetization
Broyden mixing:
rms(total) = 0.16718E-03 rms(broyden)= 0.16669E-03
rms(prec ) = 0.18218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6711
8.6913 6.2087 3.6544 2.6476 2.1267 2.0027 2.0027 1.4229 1.4229 1.1415
1.1415 1.0320 1.0320 1.1343 1.1343 0.8969 0.8969 0.9094 0.9094 0.8790
0.7662 0.6839 0.6839 0.4299 0.4299 0.4197 0.4197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -20349.83650245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17226369
PAW double counting = 18922.27074683 -18777.80564404
entropy T*S EENTRO = 0.04998689
eigenvalues EBANDS = -2133.55461728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51095617 eV
energy without entropy = -383.56094306 energy(sigma->0) = -383.52761847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2793218E-04 (-0.1101613E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1481258 magnetization
Broyden mixing:
rms(total) = 0.15916E-03 rms(broyden)= 0.15910E-03
rms(prec ) = 0.16830E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6814
8.8138 6.5388 4.0240 2.6478 2.4613 2.0217 2.0217 1.2937 1.2937 1.2262
1.2262 1.0197 1.0197 1.0895 1.0895 0.8998 0.8998 0.9737 0.9353 0.9353
0.7915 0.7915 0.6835 0.6835 0.4299 0.4299 0.4197 0.4197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -20349.84344395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17228903
PAW double counting = 18922.19657952 -18777.73147299
entropy T*S EENTRO = 0.04998697
eigenvalues EBANDS = -2133.54773288
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51098411 eV
energy without entropy = -383.56097107 energy(sigma->0) = -383.52764643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5602878E-05 (-0.3935526E-07)
number of electron 184.0000030 magnetization
augmentation part 6.1481258 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13992.95110459
-Hartree energ DENC = -20349.84629201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17231515
PAW double counting = 18922.19938739 -18777.73428503
entropy T*S EENTRO = 0.04998588
eigenvalues EBANDS = -2133.54491129
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51098971 eV
energy without entropy = -383.56097559 energy(sigma->0) = -383.52765167
--------------------------------------------------------------------------------------------------------
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 -57.5889 2 -57.4259 3 -57.9697 4 -57.6520 5 -57.5693
6 -58.0262 7 -93.0714 8 -93.5254 9 -93.0572 10 -92.7924
11 -92.7772 12 -93.1776 13 -93.5789 14 -93.1358 15 -92.8238
16 -92.7998 17 -79.3729 18 -79.7181 19 -80.4320 20 -80.2491
21 -79.5047 22 -79.8123 23 -80.5037 24 -80.2960 25 -71.9818
26 -72.2303 27 -72.2524 28 -71.9417 29 -72.1601 30 -72.3360
31 -41.7039 32 -41.6102 33 -43.4166 34 -41.2225 35 -41.1778
36 -41.2826 37 -41.7670 38 -41.8014 39 -41.7372 40 -44.7551
41 -44.6907 42 -39.7594 43 -39.7321 44 -39.7010 45 -39.7668
46 -39.7250 47 -39.8063 48 -42.9220 49 -42.9387 50 -42.9174
51 -42.9674 52 -41.7692 53 -41.6813 54 -43.5410 55 -41.3779
56 -41.3160 57 -41.4586 58 -41.8209 59 -41.8511 60 -41.8008
61 -44.8282 62 -44.7361 63 -39.9193 64 -39.8487 65 -39.8470
66 -39.8341 67 -39.7467 68 -39.8059 69 -42.9264 70 -42.9327
71 -43.0378 72 -43.0538
E-fermi : -5.1892 XC(G=0): -1.0363 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0650 2.00000
2 -25.0081 2.00000
3 -24.5138 2.00000
4 -24.4529 2.00000
5 -24.1583 2.00000
6 -24.0678 2.00000
7 -23.6490 2.00000
8 -23.5354 2.00000
9 -20.5224 2.00000
10 -20.5109 2.00000
11 -20.3412 2.00000
12 -20.3223 2.00000
13 -19.5539 2.00000
14 -19.5410 2.00000
15 -17.2988 2.00000
16 -17.2305 2.00000
17 -16.8049 2.00000
18 -16.7026 2.00000
19 -16.3987 2.00000
20 -16.2782 2.00000
21 -13.7148 2.00000
22 -13.5953 2.00000
23 -13.3725 2.00000
24 -13.2337 2.00000
25 -12.8100 2.00000
26 -12.7681 2.00000
27 -12.5643 2.00000
28 -12.5123 2.00000
29 -12.2675 2.00000
30 -12.1401 2.00000
31 -11.7073 2.00000
32 -11.6271 2.00000
33 -11.4472 2.00000
34 -11.3573 2.00000
35 -11.3268 2.00000
36 -11.3089 2.00000
37 -10.5649 2.00000
38 -10.5189 2.00000
39 -10.2458 2.00000
40 -10.1780 2.00000
41 -10.0111 2.00000
42 -9.9265 2.00000
43 -9.8559 2.00000
44 -9.7865 2.00000
45 -9.6593 2.00000
46 -9.6336 2.00000
47 -9.5554 2.00000
48 -9.4930 2.00000
49 -9.4558 2.00000
50 -9.3885 2.00000
51 -9.2766 2.00000
52 -9.1781 2.00000
53 -9.1581 2.00000
54 -9.0997 2.00000
55 -9.0842 2.00000
56 -8.9478 2.00000
57 -8.8036 2.00000
58 -8.7219 2.00000
59 -8.6455 2.00000
60 -8.6369 2.00000
61 -8.4753 2.00000
62 -8.4470 2.00000
63 -8.2276 2.00000
64 -8.1929 2.00000
65 -8.1068 2.00000
66 -8.0755 2.00000
67 -7.9305 2.00000
68 -7.9285 2.00000
69 -7.8629 2.00000
70 -7.7934 2.00000
71 -7.5323 2.00000
72 -7.4699 2.00000
73 -7.4305 2.00000
74 -7.3533 2.00000
75 -7.1990 2.00000
76 -7.1046 2.00000
77 -7.0735 2.00000
78 -7.0425 2.00000
79 -6.8778 2.00000
80 -6.8579 2.00000
81 -6.7708 2.00000
82 -6.7336 2.00000
83 -6.7088 2.00000
84 -6.5699 2.00000
85 -6.0991 2.00000
86 -6.0467 2.00000
87 -5.9576 2.00000
88 -5.8977 2.00001
89 -5.3984 2.05849
90 -5.3959 2.05647
91 -5.3480 1.97697
92 -5.3260 1.90806
93 -0.8343 -0.00000
94 -0.7663 -0.00000
95 -0.3726 -0.00000
96 -0.3360 -0.00000
97 -0.2046 -0.00000
98 -0.1088 -0.00000
99 -0.0579 -0.00000
100 -0.0370 -0.00000
101 0.1430 0.00000
102 0.2416 0.00000
103 0.2854 0.00000
104 0.3371 0.00000
105 0.3763 0.00000
106 0.4071 0.00000
107 0.5143 0.00000
108 0.5239 0.00000
109 0.5463 0.00000
110 0.6045 0.00000
111 0.6385 0.00000
112 0.6623 0.00000
113 0.6747 0.00000
114 0.7002 0.00000
115 0.7513 0.00000
116 0.7666 0.00000
117 0.8010 0.00000
118 0.8179 0.00000
119 0.8317 0.00000
120 0.8478 0.00000
121 0.9067 0.00000
122 0.9209 0.00000
123 0.9236 0.00000
124 1.0398 0.00000
125 1.0516 0.00000
126 1.0823 0.00000
127 1.0979 0.00000
128 1.1122 0.00000
129 1.1485 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.245 -3.069 0.101 0.202 -0.036 0.015 0.031 -0.006
-3.069 1.327 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5044.43873 3706.65682 5241.84270 607.23939 -453.31527 1367.42032
Hartree 7035.92994 5836.63199 7477.28566 508.48704 -380.57110 1321.87644
E(xc) -723.82471 -724.06163 -723.87306 0.27924 -0.29753 -0.10173
Local -14072.15839-11532.29693-14686.16182 -1107.74547 812.21382 -2691.13103
n-local -65.31777 -63.00090 -64.63440 -0.01964 -0.28724 -1.23851
augment 10.97074 10.21052 10.07214 -0.36463 1.46677 -0.05757
Kinetic 2746.07412 2742.07008 2721.50823 -7.68613 20.72535 3.31093
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1245975 -11.0273041 -11.1978201 0.1897851 -0.0652158 0.0788431
in kB -1.9803975 -1.9630774 -1.9934326 0.0337855 -0.0116097 0.0140356
external PRESSURE = -1.9789692 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.949E+02 -.310E+02 -.107E+03 -.937E+02 0.296E+02 0.103E+03 -.115E+01 0.136E+01 0.330E+01 0.542E-04 -.148E-04 0.106E-03
0.537E+02 0.182E+03 0.275E+02 -.534E+02 -.179E+03 -.272E+02 -.311E+00 -.303E+01 -.267E+00 0.141E-03 -.499E-04 0.102E-04
0.151E+03 0.112E+03 0.248E+02 -.149E+03 -.109E+03 -.245E+02 -.165E+01 -.258E+01 -.246E+00 -.307E-04 -.109E-04 -.792E-06
-.125E+03 -.285E+02 -.105E+03 0.123E+03 0.286E+02 0.102E+03 0.267E+01 -.173E+00 0.258E+01 -.489E-04 0.972E-04 0.438E-05
0.832E+02 -.549E+02 -.884E+02 -.804E+02 0.543E+02 0.872E+02 -.285E+01 0.579E+00 0.126E+01 -.349E-03 0.151E-03 -.118E-03
0.551E+02 -.148E+03 -.633E+02 -.529E+02 0.147E+03 0.620E+02 -.222E+01 0.166E+01 0.124E+01 -.995E-04 -.507E-04 0.638E-04
0.802E+02 0.546E+02 -.160E+01 -.823E+02 -.564E+02 -.285E-02 0.216E+01 0.182E+01 0.159E+01 0.199E-03 -.225E-04 0.761E-04
0.114E+03 0.230E+02 -.219E+02 -.114E+03 -.259E+02 0.236E+02 0.139E+00 0.287E+01 -.162E+01 0.573E-04 -.415E-04 0.161E-05
-.291E+02 -.159E+03 0.262E+02 0.308E+02 0.162E+03 -.274E+02 -.164E+01 -.243E+01 0.120E+01 0.562E-03 -.179E-03 0.548E-04
-.564E+02 0.945E+02 0.744E+02 0.580E+02 -.955E+02 -.753E+02 -.163E+01 0.973E+00 0.861E+00 -.518E-04 0.757E-03 0.883E-04
0.115E+02 0.162E+03 -.748E+02 -.117E+02 -.164E+03 0.762E+02 0.210E+00 0.218E+01 -.135E+01 0.413E-03 0.173E-03 -.625E-03
-.275E+02 -.486E+02 -.469E+02 0.258E+02 0.513E+02 0.473E+02 0.175E+01 -.277E+01 -.387E+00 -.178E-03 0.209E-03 -.135E-03
-.388E+02 -.875E+02 -.565E+02 0.368E+02 0.871E+02 0.591E+02 0.208E+01 0.419E+00 -.260E+01 -.164E-03 -.738E-04 -.490E-04
-.204E+03 0.101E+03 0.502E+02 0.206E+03 -.103E+03 -.517E+02 -.198E+01 0.222E+01 0.148E+01 0.161E-03 0.441E-04 -.275E-03
0.576E+02 0.974E+02 0.869E+02 -.594E+02 -.977E+02 -.884E+02 0.182E+01 0.341E+00 0.159E+01 -.165E-03 -.685E-05 -.134E-03
0.805E+02 0.108E+03 -.987E+02 -.819E+02 -.108E+03 0.101E+03 0.141E+01 0.204E+00 -.197E+01 -.610E-03 -.124E-03 -.624E-03
-.911E+02 -.651E+02 0.260E+03 0.127E+03 0.625E+02 -.270E+03 -.360E+02 0.267E+01 0.104E+02 0.231E-03 -.503E-04 0.186E-04
0.690E+02 -.557E+02 -.104E+03 -.759E+02 0.528E+02 0.121E+03 0.690E+01 0.290E+01 -.176E+02 0.577E-03 -.645E-04 0.553E-04
0.600E+02 -.111E+03 0.243E+03 -.263E+02 0.102E+03 -.241E+03 -.338E+02 0.883E+01 -.165E+01 0.587E-04 -.537E-04 -.130E-03
0.229E+03 -.228E+03 -.517E+02 -.213E+03 0.261E+03 0.432E+02 -.159E+02 -.332E+02 0.857E+01 -.650E-04 -.804E-04 0.151E-03
-.244E+02 0.247E+02 0.290E+03 0.917E+01 -.535E+02 -.308E+03 0.153E+02 0.288E+02 0.186E+02 -.228E-03 0.117E-03 -.238E-03
-.197E+03 0.456E+02 -.832E+02 0.202E+03 -.438E+02 0.980E+02 -.534E+01 -.179E+01 -.147E+02 0.363E-04 0.350E-03 -.276E-03
-.811E+02 -.117E+03 0.249E+03 0.703E+02 0.843E+02 -.255E+03 0.108E+02 0.327E+02 0.558E+01 -.107E-03 -.431E-04 -.169E-03
-.305E+03 -.171E+03 -.279E+02 0.332E+03 0.157E+03 0.450E+01 -.263E+02 0.139E+02 0.234E+02 -.201E-03 -.224E-04 0.105E-03
-.143E+02 0.488E+02 -.589E+01 0.142E+02 -.504E+02 0.626E+01 0.107E+00 0.163E+01 -.369E+00 0.592E-03 0.326E-03 -.144E-03
0.924E+02 0.409E+02 -.201E+03 -.913E+02 -.562E+02 0.204E+03 -.113E+01 0.153E+02 -.313E+01 0.216E-03 0.318E-03 -.345E-03
-.473E+01 -.120E+03 0.631E+02 -.896E+01 0.121E+03 -.678E+02 0.137E+02 -.164E+00 0.465E+01 -.770E-03 0.715E-04 -.235E-03
-.322E+02 0.126E+03 0.510E-01 0.311E+02 -.126E+03 0.391E+00 0.106E+01 0.651E+00 -.424E+00 -.191E-03 -.815E-05 -.449E-03
-.629E+02 0.772E+02 -.209E+03 0.496E+02 -.825E+02 0.214E+03 0.132E+02 0.526E+01 -.588E+01 0.339E-03 0.218E-03 -.235E-03
-.694E+02 0.181E+03 0.992E+02 0.555E+02 -.182E+03 -.105E+03 0.139E+02 0.123E+01 0.596E+01 -.117E-03 -.396E-04 -.109E-03
0.431E+02 0.278E+02 -.718E+02 -.447E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.314E-05 0.216E-05 0.333E-04
0.825E+01 -.737E+02 -.428E+02 -.712E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 0.158E-04 0.127E-05 0.303E-04
0.446E+02 -.463E+02 0.773E+02 -.507E+02 0.497E+02 -.813E+02 0.614E+01 -.335E+01 0.395E+01 0.872E-05 0.397E-05 -.233E-04
0.256E+02 0.631E+02 -.495E+02 -.264E+02 -.654E+02 0.543E+02 0.717E+00 0.230E+01 -.482E+01 0.332E-04 -.831E-05 0.326E-05
-.372E+02 0.598E+02 0.337E+02 0.418E+02 -.617E+02 -.357E+02 -.465E+01 0.190E+01 0.197E+01 0.436E-04 -.803E-05 0.557E-05
0.485E+02 0.582E+02 0.411E+02 -.524E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.285E-04 -.169E-04 -.680E-05
0.710E+02 0.143E+02 0.469E+02 -.749E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 -.294E-05 0.540E-06 -.812E-05
0.558E+02 0.406E+02 -.475E+02 -.581E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.607E-05 0.336E-05 0.205E-04
0.217E+01 0.677E+02 0.277E+02 0.109E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.636E-05 -.629E-05 -.823E-05
0.635E+02 -.603E+02 0.932E+02 -.680E+02 0.643E+02 -.988E+02 0.457E+01 -.402E+01 0.565E+01 0.230E-04 -.196E-04 -.101E-04
0.112E+03 0.362E+00 -.449E+02 -.120E+03 -.224E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 -.449E-04 -.207E-04 0.472E-04
-.135E+02 -.343E+02 0.483E+02 0.145E+02 0.352E+02 -.511E+02 -.102E+01 -.866E+00 0.286E+01 0.102E-03 -.360E-04 0.789E-04
0.699E+01 -.625E+02 -.270E+02 -.705E+01 0.650E+02 0.289E+02 0.612E-01 -.245E+01 -.189E+01 0.954E-04 -.530E-04 -.278E-04
-.154E+02 0.411E+02 -.853E+01 0.169E+02 -.432E+02 0.101E+02 -.148E+01 0.214E+01 -.160E+01 -.108E-03 0.132E-03 -.643E-04
-.809E+01 0.226E+02 0.556E+02 0.821E+01 -.233E+02 -.586E+02 -.118E+00 0.728E+00 0.299E+01 -.170E-04 0.109E-03 0.129E-03
0.251E+02 0.597E+02 -.150E+01 -.271E+02 -.618E+02 0.244E+00 0.195E+01 0.205E+01 0.125E+01 0.629E-04 0.267E-04 -.628E-04
-.180E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.146E+01 -.124E+01 0.249E-04 0.565E-04 -.108E-03
0.853E+02 -.192E+02 -.260E+02 -.920E+02 0.214E+02 0.248E+02 0.674E+01 -.224E+01 0.112E+01 -.144E-03 0.900E-04 -.613E-04
-.192E+02 -.433E+02 -.782E+02 0.226E+02 0.475E+02 0.829E+02 -.337E+01 -.421E+01 -.473E+01 0.116E-03 0.147E-03 0.719E-04
-.436E+02 -.386E+02 0.678E+02 0.484E+02 0.408E+02 -.728E+02 -.479E+01 -.216E+01 0.492E+01 -.386E-03 -.141E-03 0.301E-03
-.333E+01 -.540E+02 -.596E+02 0.448E+01 0.572E+02 0.659E+02 -.115E+01 -.320E+01 -.633E+01 -.153E-03 -.215E-03 -.438E-03
-.199E+02 -.101E+02 -.857E+02 0.193E+02 0.102E+02 0.909E+02 0.549E+00 -.101E+00 -.523E+01 -.182E-04 0.315E-04 0.133E-04
-.931E+02 0.162E+02 -.779E+01 0.980E+02 -.180E+02 0.694E+01 -.489E+01 0.181E+01 0.844E+00 -.758E-05 0.156E-04 -.848E-05
-.357E+02 -.623E+02 0.743E+02 0.386E+02 0.692E+02 -.772E+02 -.298E+01 -.687E+01 0.289E+01 -.317E-04 0.684E-06 -.288E-04
0.154E+02 -.370E+01 -.806E+02 -.155E+02 0.271E+01 0.859E+02 0.347E-01 0.994E+00 -.528E+01 -.711E-04 0.554E-04 -.154E-04
0.442E+02 0.251E+02 0.646E+01 -.474E+02 -.288E+02 -.879E+01 0.325E+01 0.365E+01 0.234E+01 -.129E-03 0.451E-04 -.683E-04
0.414E+02 -.642E+02 -.977E+01 -.435E+02 0.690E+02 0.899E+01 0.214E+01 -.481E+01 0.782E+00 -.756E-04 -.759E-05 -.240E-04
0.113E+02 -.817E+02 0.139E+02 -.114E+02 0.867E+02 -.161E+02 0.167E+00 -.493E+01 0.214E+01 -.198E-04 -.376E-04 0.171E-04
0.448E+01 -.351E+02 -.734E+02 -.425E+01 0.357E+02 0.788E+02 -.229E+00 -.558E+00 -.532E+01 -.213E-04 -.123E-04 0.269E-04
0.623E+02 -.143E+02 -.406E+00 -.671E+02 0.120E+02 -.699E+00 0.474E+01 0.232E+01 0.111E+01 -.273E-04 -.164E-04 0.905E-05
-.353E+02 -.887E+02 0.867E+02 0.374E+02 0.950E+02 -.917E+02 -.206E+01 -.627E+01 0.505E+01 -.260E-04 -.473E-04 -.116E-04
-.369E+02 -.901E+02 -.711E+02 0.372E+02 0.961E+02 0.768E+02 -.340E+00 -.604E+01 -.568E+01 -.231E-04 0.436E-04 0.803E-04
-.458E+02 0.149E+02 0.511E+02 0.466E+02 -.151E+02 -.541E+02 -.723E+00 0.158E+00 0.298E+01 0.341E-04 0.242E-04 -.463E-04
-.707E+02 0.255E+02 -.192E+02 0.731E+02 -.263E+02 0.209E+02 -.244E+01 0.843E+00 -.171E+01 0.827E-04 0.479E-05 -.509E-04
0.379E+02 0.429E+02 -.435E+00 -.405E+02 -.443E+02 0.142E+01 0.263E+01 0.134E+01 -.984E+00 -.745E-04 -.546E-05 -.218E-04
0.764E+01 0.870E+00 0.518E+02 -.818E+01 0.928E+00 -.543E+02 0.542E+00 -.179E+01 0.249E+01 -.512E-04 0.348E-04 -.358E-04
0.385E+02 -.319E+01 -.269E+02 -.408E+02 0.519E+01 0.271E+02 0.231E+01 -.201E+01 -.200E+00 -.159E-03 0.637E-04 -.743E-04
0.191E+02 0.565E+02 -.248E+02 -.202E+02 -.594E+02 0.252E+02 0.110E+01 0.286E+01 -.394E+00 -.948E-04 -.742E-04 -.664E-04
-.276E+02 -.581E+02 -.550E+02 0.289E+02 0.650E+02 0.567E+02 -.132E+01 -.689E+01 -.169E+01 0.982E-04 0.478E-03 0.914E-04
-.752E+02 0.572E+02 -.448E+02 0.810E+02 -.614E+02 0.463E+02 -.568E+01 0.416E+01 -.150E+01 0.394E-03 -.248E-03 0.664E-04
-.699E+02 0.114E+02 0.646E+02 0.750E+02 -.989E+01 -.694E+02 -.515E+01 -.154E+01 0.477E+01 -.181E-04 0.276E-05 0.102E-04
-.347E+02 0.829E+02 -.331E+02 0.366E+02 -.883E+02 0.374E+02 -.195E+01 0.538E+01 -.431E+01 -.178E-04 0.170E-04 -.286E-04
-----------------------------------------------------------------------------------------------
0.393E+02 -.587E+02 -.320E+02 0.327E-12 0.156E-12 -.135E-12 -.393E+02 0.587E+02 0.320E+02 -.294E-03 0.231E-02 -.382E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15256 10.57472 4.64739 0.004956 0.001144 0.001869
7.71156 7.97116 3.91554 -0.002988 -0.000573 0.002848
3.80538 9.14956 3.16658 -0.001650 0.000750 0.000395
19.65330 12.74228 7.54221 0.002791 0.001234 -0.002933
16.75629 11.58824 7.56190 -0.001719 -0.000724 0.011959
18.15484 15.48464 7.54099 -0.000779 0.004373 0.000675
7.77070 9.83483 4.02089 -0.013979 -0.004874 -0.005884
4.75116 10.74408 3.43308 -0.000189 0.003793 -0.001119
10.51503 10.81845 5.16159 -0.001813 0.018705 0.003404
13.18969 9.52853 5.17213 -0.000598 -0.004557 -0.012564
10.94631 8.47673 7.02779 0.008211 -0.004006 0.011498
18.46855 11.46547 6.82451 0.004886 -0.004162 0.009938
19.58161 14.47514 6.86961 0.013898 0.009324 0.014038
19.37873 8.41350 6.76988 -0.010702 -0.000525 0.003479
17.43196 6.38527 5.71320 -0.004334 0.007193 0.004018
17.27748 7.30236 8.63798 0.035286 0.004059 0.002510
8.14863 10.49642 2.55363 0.003692 -0.007142 -0.004723
8.97060 10.23958 5.08447 0.007306 0.000909 0.003882
5.48582 11.25928 2.01812 -0.004414 -0.002170 -0.000986
3.69148 11.96745 3.83725 0.001748 -0.003253 0.004124
18.39794 11.63153 5.17995 -0.008271 0.003528 0.001368
19.06063 9.97080 7.18818 0.003558 0.003113 -0.002880
19.45259 14.26012 5.21270 -0.003124 -0.004020 -0.007822
21.01037 15.30322 7.10375 -0.008652 0.004457 -0.002031
11.55733 9.56072 5.78616 0.006812 0.003013 -0.003118
10.07135 9.23176 8.30902 -0.001630 0.002750 0.001312
13.84899 11.12265 5.26438 -0.001802 -0.004355 -0.004052
18.01876 7.36900 7.04078 -0.006020 0.004265 0.017396
18.33524 7.67871 9.94093 -0.049801 -0.012144 -0.019376
18.48082 5.13049 5.15296 0.011251 -0.013381 -0.003012
5.80445 10.00218 5.52461 0.000901 0.004998 -0.003081
6.38831 11.59143 5.00979 -0.000578 -0.000872 -0.003822
7.38324 10.89884 2.09187 -0.000886 -0.000338 -0.002219
7.55687 7.51077 4.90279 -0.003366 -0.003534 0.002803
8.66309 7.59047 3.51406 0.000560 -0.002366 0.000783
6.90845 7.62937 3.24482 -0.001253 0.002144 0.000683
3.01016 9.27383 2.41555 -0.000657 0.001376 -0.000662
3.33917 8.79485 4.09928 -0.003924 0.000018 -0.000027
4.47783 8.35364 2.81229 -0.002471 -0.001118 0.000289
4.93149 11.72268 1.37055 -0.004826 0.001232 0.000307
2.84007 11.71952 4.22811 -0.001095 -0.002406 0.002750
11.00666 11.21864 3.81325 0.001116 0.000396 0.006002
10.48070 11.99596 6.07752 -0.000038 -0.006822 -0.003373
13.91004 8.48047 5.96109 -0.000904 -0.003205 -0.003026
13.25309 9.18185 3.72024 -0.003699 -0.002925 0.003841
10.00219 7.49372 6.42372 -0.000664 -0.003021 -0.004745
12.13020 7.79115 7.61702 -0.000622 0.002165 -0.002440
9.12289 9.56164 8.14411 0.000359 -0.004700 -0.002918
10.55105 9.84068 8.96861 -0.005583 -0.000721 -0.003150
14.53564 11.42190 4.57536 0.003530 -0.003127 -0.004384
14.02275 11.56702 6.16300 -0.005630 0.001388 -0.004307
19.52957 12.77294 8.63845 0.003018 0.001020 0.000736
20.67556 12.36744 7.35536 0.002138 0.005795 -0.002291
18.76879 12.47790 4.85192 -0.002735 -0.002668 0.001295
16.75961 11.38999 8.64422 0.000891 0.004449 0.002645
16.09563 10.84838 7.08453 0.009052 -0.002876 0.010249
16.32254 12.58711 7.39763 0.001409 -0.004448 0.002827
18.13221 16.49300 7.09957 0.000529 0.000956 0.000567
18.21626 15.59524 8.63509 0.000817 0.002428 -0.000329
17.19291 15.00148 7.31290 -0.004003 0.001125 0.001656
19.69426 15.00756 4.64328 0.002598 0.001657 -0.002778
21.02104 16.00351 7.77383 -0.001496 -0.002832 -0.004481
19.72372 8.31191 5.31865 0.004207 0.001839 -0.002600
20.55343 8.00580 7.59206 0.010611 -0.001809 0.005463
16.17866 5.74643 6.20680 -0.003645 0.000676 -0.000213
17.18650 7.24249 4.52057 -0.000332 0.006924 -0.011183
16.16130 8.29006 8.73314 -0.000445 -0.008474 -0.003018
16.76246 5.91370 8.81497 0.003238 -0.006159 -0.003928
18.53043 8.64959 10.16712 0.005125 0.036632 0.005399
19.14399 7.09687 10.14021 0.034617 -0.022957 0.008589
19.21994 5.35250 4.48960 -0.010285 -0.005430 0.003345
18.76749 4.37486 5.77202 -0.007510 0.008865 -0.015464
-----------------------------------------------------------------------------------
total drift: -0.015014 -0.013798 0.021797
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5109897082 eV
energy without entropy= -383.5609755912 energy(sigma->0) = -383.52765167
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.904
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.982 0.236 1.897
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.964 2.235 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.961 2.242 0.014 3.217
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 732.049
User time (sec): 661.634
System time (sec): 70.415
Elapsed time (sec): 733.526
Maximum memory used (kb): 1304744.
Average memory used (kb): N/A
Minor page faults: 391394
Major page faults: 0
Voluntary context switches: 12582