iterations/neb0_image02_iter69_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 12:57:41
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 1.11 8 1.86 7 1.88
2 0.257 0.398 0.261- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.127 0.458 0.211- 39 1.10 37 1.10 38 1.10 8 1.88
4 0.655 0.638 0.503- 52 1.10 53 1.10 13 1.85 12 1.89
5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.88
9 0.351 0.541 0.344- 43 1.49 42 1.50 18 1.67 25 1.76
10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.75
11 0.365 0.424 0.469- 47 1.48 46 1.49 26 1.72 25 1.77
12 0.616 0.573 0.455- 22 1.65 21 1.66 5 1.87 4 1.89
13 0.653 0.724 0.458- 24 1.66 23 1.68 4 1.85 6 1.87
14 0.646 0.421 0.452- 64 1.49 63 1.52 22 1.64 28 1.74
15 0.582 0.319 0.382- 65 1.50 66 1.52 30 1.70 28 1.73
16 0.576 0.365 0.575- 67 1.48 68 1.49 28 1.76 29 1.78
17 0.272 0.525 0.170- 33 0.98 7 1.66
18 0.299 0.512 0.339- 7 1.65 9 1.67
19 0.183 0.563 0.135- 40 0.96 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 1.66
22 0.635 0.498 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.765 0.473- 62 0.98 13 1.66
25 0.385 0.478 0.386- 10 1.75 9 1.76 11 1.77
26 0.336 0.462 0.554- 49 1.01 48 1.02 11 1.72
27 0.462 0.556 0.351- 50 1.01 51 1.03 10 1.73
28 0.600 0.368 0.469- 15 1.73 14 1.74 16 1.76
29 0.612 0.385 0.665- 69 0.95 70 0.96 16 1.78
30 0.615 0.257 0.344- 72 1.03 71 1.05 15 1.70
31 0.194 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.11
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.376 0.327- 2 1.10
35 0.289 0.379 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 0.188- 3 1.10
40 0.164 0.586 0.092- 19 0.96
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.254- 9 1.50
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.398- 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 1.48
48 0.304 0.478 0.543- 26 1.02
49 0.352 0.492 0.598- 26 1.01
50 0.485 0.571 0.305- 27 1.01
51 0.467 0.579 0.411- 27 1.03
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.618 0.490- 4 1.10
54 0.625 0.624 0.324- 21 0.98
55 0.559 0.570 0.576- 5 1.10
56 0.536 0.542 0.473- 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 0.487- 6 1.10
61 0.656 0.750 0.310- 23 0.97
62 0.701 0.800 0.518- 24 0.98
63 0.658 0.416 0.354- 14 1.52
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.287 0.414- 15 1.50
66 0.573 0.363 0.301- 15 1.52
67 0.539 0.414 0.582- 16 1.48
68 0.559 0.296 0.587- 16 1.49
69 0.618 0.431 0.677- 29 0.95
70 0.637 0.356 0.675- 29 0.96
71 0.641 0.268 0.298- 30 1.05
72 0.625 0.218 0.385- 30 1.03
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)
0.205195460 0.528699640 0.310120220
0.257050670 0.398306860 0.261071170
0.126841590 0.457514050 0.211099460
0.655217890 0.637623670 0.502912690
0.558510030 0.579273460 0.504344190
0.605186700 0.774256160 0.502651680
0.258940040 0.491559010 0.267995190
0.158451760 0.537269860 0.229110020
0.350556850 0.541219440 0.344188330
0.439740770 0.476436460 0.344503270
0.364893110 0.423552520 0.469230390
0.615592540 0.573227060 0.455028690
0.652645080 0.723896280 0.457976660
0.645746650 0.420764450 0.451810230
0.581535700 0.319155080 0.381862180
0.575535890 0.365200230 0.575346750
0.271771200 0.524870920 0.170196190
0.298685970 0.511789340 0.338856370
0.182834900 0.563225650 0.134538010
0.123004980 0.598285840 0.255899680
0.613226420 0.581524130 0.345095960
0.635284370 0.498455400 0.479298420
0.648376600 0.713095270 0.347237830
0.700168180 0.764849290 0.473275140
0.385351280 0.477718730 0.385751690
0.335822170 0.461732700 0.553783140
0.461787160 0.556295410 0.350629420
0.600477950 0.368231740 0.468940360
0.612328310 0.384917210 0.664837450
0.615471740 0.256898130 0.344183850
0.193547590 0.500037430 0.368470280
0.212993290 0.579713250 0.333758260
0.246040020 0.544765850 0.139371310
0.251892840 0.375683880 0.327001200
0.288784910 0.379367860 0.234392630
0.230316270 0.381431630 0.216440440
0.100273990 0.463669270 0.160993400
0.111303260 0.439780710 0.273382580
0.149285530 0.417606380 0.187559440
0.164426630 0.586054100 0.091539210
0.094728700 0.585959170 0.281913770
0.367024810 0.561085180 0.253796890
0.349319540 0.599847970 0.405455390
0.463748830 0.423861470 0.397577830
0.441639970 0.458958850 0.247765670
0.333438860 0.374591120 0.428253530
0.404252160 0.389802680 0.507729450
0.303969410 0.477960500 0.542935320
0.351719400 0.491828850 0.597648410
0.484652220 0.570839690 0.304697820
0.467417450 0.578543720 0.411317800
0.651164830 0.638829280 0.575982390
0.689099700 0.618283600 0.490329750
0.625491400 0.624009750 0.323596850
0.558880200 0.569545820 0.576426020
0.536390490 0.542296630 0.472752950
0.544016160 0.629357550 0.493255500
0.604327510 0.824611220 0.473224190
0.607233810 0.779758230 0.575518670
0.573153950 0.750168920 0.487484280
0.656446510 0.750323820 0.309580610
0.700704100 0.800476550 0.518475870
0.657665180 0.415644340 0.353868010
0.685199150 0.400174370 0.506151240
0.539096400 0.287328890 0.413573610
0.572759220 0.362550720 0.300763650
0.538854450 0.414211000 0.581808940
0.558966530 0.295556360 0.587499440
0.617518360 0.430593650 0.677178790
0.637404930 0.355967950 0.675448680
0.640948380 0.267895410 0.298213290
0.625348930 0.218485330 0.384900210
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)
0.20519546 0.52869964 0.31012022
0.25705067 0.39830686 0.26107117
0.12684159 0.45751405 0.21109946
0.65521789 0.63762367 0.50291269
0.55851003 0.57927346 0.50434419
0.60518670 0.77425616 0.50265168
0.25894004 0.49155901 0.26799519
0.15845176 0.53726986 0.22911002
0.35055685 0.54121944 0.34418833
0.43974077 0.47643646 0.34450327
0.36489311 0.42355252 0.46923039
0.61559254 0.57322706 0.45502869
0.65264508 0.72389628 0.45797666
0.64574665 0.42076445 0.45181023
0.58153570 0.31915508 0.38186218
0.57553589 0.36520023 0.57534675
0.27177120 0.52487092 0.17019619
0.29868597 0.51178934 0.33885637
0.18283490 0.56322565 0.13453801
0.12300498 0.59828584 0.25589968
0.61322642 0.58152413 0.34509596
0.63528437 0.49845540 0.47929842
0.64837660 0.71309527 0.34723783
0.70016818 0.76484929 0.47327514
0.38535128 0.47771873 0.38575169
0.33582217 0.46173270 0.55378314
0.46178716 0.55629541 0.35062942
0.60047795 0.36823174 0.46894036
0.61232831 0.38491721 0.66483745
0.61547174 0.25689813 0.34418385
0.19354759 0.50003743 0.36847028
0.21299329 0.57971325 0.33375826
0.24604002 0.54476585 0.13937131
0.25189284 0.37568388 0.32700120
0.28878491 0.37936786 0.23439263
0.23031627 0.38143163 0.21644044
0.10027399 0.46366927 0.16099340
0.11130326 0.43978071 0.27338258
0.14928553 0.41760638 0.18755944
0.16442663 0.58605410 0.09153921
0.09472870 0.58595917 0.28191377
0.36702481 0.56108518 0.25379689
0.34931954 0.59984797 0.40545539
0.46374883 0.42386147 0.39757783
0.44163997 0.45895885 0.24776567
0.33343886 0.37459112 0.42825353
0.40425216 0.38980268 0.50772945
0.30396941 0.47796050 0.54293532
0.35171940 0.49182885 0.59764841
0.48465222 0.57083969 0.30469782
0.46741745 0.57854372 0.41131780
0.65116483 0.63882928 0.57598239
0.68909970 0.61828360 0.49032975
0.62549140 0.62400975 0.32359685
0.55888020 0.56954582 0.57642602
0.53639049 0.54229663 0.47275295
0.54401616 0.62935755 0.49325550
0.60432751 0.82461122 0.47322419
0.60723381 0.77975823 0.57551867
0.57315395 0.75016892 0.48748428
0.65644651 0.75032382 0.30958061
0.70070410 0.80047655 0.51847587
0.65766518 0.41564434 0.35386801
0.68519915 0.40017437 0.50615124
0.53909640 0.28732889 0.41357361
0.57275922 0.36255072 0.30076365
0.53885445 0.41421100 0.58180894
0.55896653 0.29555636 0.58749944
0.61751836 0.43059365 0.67717879
0.63740493 0.35596795 0.67544868
0.64094838 0.26789541 0.29821329
0.62534893 0.21848533 0.38490021
position of ions in cartesian coordinates (Angst):
6.15586380 10.57399280 4.65180330
7.71152010 7.96613720 3.91606755
3.80524770 9.15028100 3.16649190
19.65653670 12.75247340 7.54369035
16.75530090 11.58546920 7.56516285
18.15560100 15.48512320 7.53977520
7.76820120 9.83118020 4.01992785
4.75355280 10.74539720 3.43665030
10.51670550 10.82438880 5.16282495
13.19222310 9.52872920 5.16754905
10.94679330 8.47105040 7.03845585
18.46777620 11.46454120 6.82543035
19.57935240 14.47792560 6.86964990
19.37239950 8.41528900 6.77715345
17.44607100 6.38310160 5.72793270
17.26607670 7.30400460 8.63020125
8.15313600 10.49741840 2.55294285
8.96057910 10.23578680 5.08284555
5.48504700 11.26451300 2.01807015
3.69014940 11.96571680 3.83849520
18.39679260 11.63048260 5.17643940
19.05853110 9.96910800 7.18947630
19.45129800 14.26190540 5.20856745
21.00504540 15.29698580 7.09912710
11.56053840 9.55437460 5.78627535
10.07466510 9.23465400 8.30674710
13.85361480 11.12590820 5.25944130
18.01433850 7.36463480 7.03410540
18.36984930 7.69834420 9.97256175
18.46415220 5.13796260 5.16275775
5.80642770 10.00074860 5.52705420
6.38979870 11.59426500 5.00637390
7.38120060 10.89531700 2.09056965
7.55678520 7.51367760 4.90501800
8.66354730 7.58735720 3.51588945
6.90948810 7.62863260 3.24660660
3.00821970 9.27338540 2.41490100
3.33909780 8.79561420 4.10073870
4.47856590 8.35212760 2.81339160
4.93279890 11.72108200 1.37308815
2.84186100 11.71918340 4.22870655
11.01074430 11.22170360 3.80695335
10.47958620 11.99695940 6.08183085
13.91246490 8.47722940 5.96366745
13.24919910 9.17917700 3.71648505
10.00316580 7.49182240 6.42380295
12.12756480 7.79605360 7.61594175
9.11908230 9.55921000 8.14402980
10.55158200 9.83657700 8.96472615
14.53956660 11.41679380 4.57046730
14.02252350 11.57087440 6.16976700
19.53494490 12.77658560 8.63973585
20.67299100 12.36567200 7.35494625
18.76474200 12.48019500 4.85395275
16.76640600 11.39091640 8.64639030
16.09171470 10.84593260 7.09129425
16.32048480 12.58715100 7.39883250
18.12982530 16.49222440 7.09836285
18.21701430 15.59516460 8.63278005
17.19461850 15.00337840 7.31226420
19.69339530 15.00647640 4.64370915
21.02112300 16.00953100 7.77713805
19.72995540 8.31288680 5.30802015
20.55597450 8.00348740 7.59226860
16.17289200 5.74657780 6.20360415
17.18277660 7.25101440 4.51145475
16.16563350 8.28422000 8.72713410
16.76899590 5.91112720 8.81249160
18.52555080 8.61187300 10.15768185
19.12214790 7.11935900 10.13173020
19.22845140 5.35790820 4.47319935
18.76046790 4.36970660 5.77350315
--------------------------------------------------------------------------------------------------------
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 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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 2385
Maximum index for augmentation-charges 1429 (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) : 0.1449566E+04 (-0.4419530E+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 = 13988.17099481
-Hartree energ DENC = -19504.85327514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80448712
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00583193
eigenvalues EBANDS = -1103.41245025
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.56554065 eV
energy without entropy = 1449.55970872 energy(sigma->0) = 1449.56359667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224669E+04 (-0.1148070E+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 = 13988.17099481
-Hartree energ DENC = -19504.85327514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80448712
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05694436
eigenvalues EBANDS = -2328.13269894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.89640439 eV
energy without entropy = 224.83946003 energy(sigma->0) = 224.87742293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5878937E+03 (-0.5846697E+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 = 13988.17099481
-Hartree energ DENC = -19504.85327514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80448712
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03065740
eigenvalues EBANDS = -2916.00013880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.99732243 eV
energy without entropy = -363.02797983 energy(sigma->0) = -363.00754156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7040608E+02 (-0.7017651E+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 = 13988.17099481
-Hartree energ DENC = -19504.85327514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80448712
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04241869
eigenvalues EBANDS = -2986.41798479
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.40340713 eV
energy without entropy = -433.44582582 energy(sigma->0) = -433.41754670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1561459E+01 (-0.1558850E+01)
number of electron 184.0000023 magnetization
augmentation part 8.3061807 magnetization
Broyden mixing:
rms(total) = 0.42678E+01 rms(broyden)= 0.42653E+01
rms(prec ) = 0.44283E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.17099481
-Hartree energ DENC = -19504.85327514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80448712
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04274215
eigenvalues EBANDS = -2987.97976704
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.96486592 eV
energy without entropy = -435.00760807 energy(sigma->0) = -434.97911330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4621977E+02 (-0.1488224E+02)
number of electron 184.0000019 magnetization
augmentation part 6.4028742 magnetization
Broyden mixing:
rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01
rms(prec ) = 0.21185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
1.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.17099481
-Hartree energ DENC = -19934.02911117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.17954096
PAW double counting = 10112.48254082 -9966.99995754
entropy T*S EENTRO = 0.05233657
eigenvalues EBANDS = -2532.84314508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.74509502 eV
energy without entropy = -388.79743159 energy(sigma->0) = -388.76254055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3460064E+01 (-0.1355902E+01)
number of electron 184.0000017 magnetization
augmentation part 6.1121970 magnetization
Broyden mixing:
rms(total) = 0.10433E+01 rms(broyden)= 0.10430E+01
rms(prec ) = 0.10685E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2840
1.2840 1.2840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.17099481
-Hartree energ DENC = -20076.64430866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.38326372
PAW double counting = 14980.37757755 -14835.61619240
entropy T*S EENTRO = 0.03849624
eigenvalues EBANDS = -2394.23656795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.28503108 eV
energy without entropy = -385.32352733 energy(sigma->0) = -385.29786316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1448629E+01 (-0.2157500E+00)
number of electron 184.0000018 magnetization
augmentation part 6.2022312 magnetization
Broyden mixing:
rms(total) = 0.44700E+00 rms(broyden)= 0.44690E+00
rms(prec ) = 0.46744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4491
2.2131 1.0671 1.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.17099481
-Hartree energ DENC = -20149.49404229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.36470954
PAW double counting = 17179.79167559 -17035.24716976
entropy T*S EENTRO = 0.04476472
eigenvalues EBANDS = -2323.70904040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.83640220 eV
energy without entropy = -383.88116692 energy(sigma->0) = -383.85132377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.5391556E+00 (-0.2236414E+00)
number of electron 184.0000019 magnetization
augmentation part 6.1855094 magnetization
Broyden mixing:
rms(total) = 0.15335E+00 rms(broyden)= 0.15312E+00
rms(prec ) = 0.17186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2934
2.3070 1.0527 1.0527 0.7612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.17099481
-Hartree energ DENC = -20229.26201841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.34961393
PAW double counting = 18787.30225046 -18643.04633686
entropy T*S EENTRO = 0.04042761
eigenvalues EBANDS = -2247.09388371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29724657 eV
energy without entropy = -383.33767419 energy(sigma->0) = -383.31072244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.8199355E-01 (-0.4172748E-01)
number of electron 184.0000018 magnetization
augmentation part 6.1682813 magnetization
Broyden mixing:
rms(total) = 0.10984E+00 rms(broyden)= 0.10968E+00
rms(prec ) = 0.12532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1708
2.2896 1.1563 0.8835 0.7623 0.7623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.17099481
-Hartree energ DENC = -20248.79679751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01369367
PAW double counting = 18950.06332914 -18805.80346407
entropy T*S EENTRO = 0.03515169
eigenvalues EBANDS = -2228.13986636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21525302 eV
energy without entropy = -383.25040471 energy(sigma->0) = -383.22697025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3065409E-01 (-0.6630154E-02)
number of electron 184.0000018 magnetization
augmentation part 6.1675986 magnetization
Broyden mixing:
rms(total) = 0.70518E-01 rms(broyden)= 0.70448E-01
rms(prec ) = 0.87006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1586
2.2750 1.2931 0.9780 0.9780 0.8786 0.5490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.17099481
-Hartree energ DENC = -20257.46008278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16223142
PAW double counting = 18947.20213215 -18802.90721732
entropy T*S EENTRO = 0.04284271
eigenvalues EBANDS = -2219.63720552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18459893 eV
energy without entropy = -383.22744164 energy(sigma->0) = -383.19887983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2200885E-01 (-0.3294271E-02)
number of electron 184.0000019 magnetization
augmentation part 6.1660743 magnetization
Broyden mixing:
rms(total) = 0.71349E-01 rms(broyden)= 0.71222E-01
rms(prec ) = 0.86176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
2.0089 2.0089 1.0956 1.0956 0.7323 0.7323 0.3803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.17099481
-Hartree energ DENC = -20270.77293656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41609858
PAW double counting = 18949.14533704 -18804.80810045
entropy T*S EENTRO = 0.04632643
eigenvalues EBANDS = -2206.60201552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16259008 eV
energy without entropy = -383.20891650 energy(sigma->0) = -383.17803222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1856756E-01 (-0.9317173E-02)
number of electron 184.0000018 magnetization
augmentation part 6.1655270 magnetization
Broyden mixing:
rms(total) = 0.57675E-01 rms(broyden)= 0.57442E-01
rms(prec ) = 0.71185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1200
2.0967 2.0967 1.1461 1.1461 0.8598 0.6587 0.6587 0.2970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.17099481
-Hartree energ DENC = -20285.54894817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65361043
PAW double counting = 18927.65431818 -18783.27112253
entropy T*S EENTRO = 0.05417063
eigenvalues EBANDS = -2192.09875146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14402251 eV
energy without entropy = -383.19819314 energy(sigma->0) = -383.16207939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8805655E-02 (-0.2483013E-02)
number of electron 184.0000018 magnetization
augmentation part 6.1624611 magnetization
Broyden mixing:
rms(total) = 0.43228E-01 rms(broyden)= 0.43112E-01
rms(prec ) = 0.52611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1530
2.3370 2.3370 1.0872 1.0872 1.0683 1.0683 0.5466 0.5466 0.2989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.17099481
-Hartree energ DENC = -20294.35963423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80760928
PAW double counting = 18927.55155555 -18783.15508057
entropy T*S EENTRO = 0.04966865
eigenvalues EBANDS = -2183.44203594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13521686 eV
energy without entropy = -383.18488551 energy(sigma->0) = -383.15177307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.1128755E-02 (-0.1435621E-02)
number of electron 184.0000018 magnetization
augmentation part 6.1591353 magnetization
Broyden mixing:
rms(total) = 0.43797E-01 rms(broyden)= 0.43658E-01
rms(prec ) = 0.52537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1497
2.5232 2.5232 1.1682 1.1682 1.0522 1.0522 0.6662 0.6662 0.3935 0.2838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.17099481
-Hartree energ DENC = -20305.29975845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94990055
PAW double counting = 18901.10008214 -18756.68201583
entropy T*S EENTRO = 0.05326707
eigenvalues EBANDS = -2172.67052150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13634561 eV
energy without entropy = -383.18961269 energy(sigma->0) = -383.15410131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.7151582E-03 (-0.6727395E-03)
number of electron 184.0000018 magnetization
augmentation part 6.1588238 magnetization
Broyden mixing:
rms(total) = 0.19742E-01 rms(broyden)= 0.19663E-01
rms(prec ) = 0.26898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1859
3.1520 2.5274 1.1686 1.1686 1.0143 0.9380 0.9380 0.7194 0.7194 0.4143
0.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.17099481
-Hartree energ DENC = -20314.01396611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06606317
PAW double counting = 18887.80495617 -18743.37200875
entropy T*S EENTRO = 0.05071609
eigenvalues EBANDS = -2164.08409141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13563046 eV
energy without entropy = -383.18634654 energy(sigma->0) = -383.15253582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5720126E-02 (-0.5378720E-03)
number of electron 184.0000018 magnetization
augmentation part 6.1577416 magnetization
Broyden mixing:
rms(total) = 0.36298E-01 rms(broyden)= 0.36155E-01
rms(prec ) = 0.41683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1430
3.1640 2.4826 1.2048 1.2048 1.0441 1.0441 0.9759 0.8468 0.5039 0.5039
0.4533 0.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.17099481
-Hartree energ DENC = -20323.47848181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18483076
PAW double counting = 18879.84254671 -18735.39798867
entropy T*S EENTRO = 0.04864086
eigenvalues EBANDS = -2154.75359885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14135058 eV
energy without entropy = -383.18999145 energy(sigma->0) = -383.15756420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4673300E-02 (-0.2531662E-03)
number of electron 184.0000018 magnetization
augmentation part 6.1589944 magnetization
Broyden mixing:
rms(total) = 0.25086E-01 rms(broyden)= 0.24918E-01
rms(prec ) = 0.29083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2010
3.8328 2.5018 1.3360 1.3360 1.1346 1.1346 0.9754 0.8178 0.8178 0.5747
0.4318 0.4318 0.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.17099481
-Hartree energ DENC = -20326.16653305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20274397
PAW double counting = 18880.34574963 -18735.90141707
entropy T*S EENTRO = 0.05124015
eigenvalues EBANDS = -2152.09050791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14602388 eV
energy without entropy = -383.19726403 energy(sigma->0) = -383.16310393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1024191E-01 (-0.3114677E-03)
number of electron 184.0000018 magnetization
augmentation part 6.1584560 magnetization
Broyden mixing:
rms(total) = 0.10267E-01 rms(broyden)= 0.10211E-01
rms(prec ) = 0.12441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2442
4.4478 2.4908 1.6523 1.3133 1.3133 1.0064 1.0064 0.8925 0.7891 0.7891
0.5078 0.5078 0.4140 0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.17099481
-Hartree energ DENC = -20334.59240090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25206899
PAW double counting = 18863.27913938 -18718.82645793
entropy T*S EENTRO = 0.05018614
eigenvalues EBANDS = -2143.73150188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15626579 eV
energy without entropy = -383.20645193 energy(sigma->0) = -383.17299450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6918834E-02 (-0.1581660E-03)
number of electron 184.0000018 magnetization
augmentation part 6.1580632 magnetization
Broyden mixing:
rms(total) = 0.57238E-02 rms(broyden)= 0.57028E-02
rms(prec ) = 0.72618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3248
5.3971 2.3741 2.3741 1.1640 1.1644 1.1644 1.0950 1.0950 0.7951 0.7951
0.7027 0.5689 0.4742 0.4185 0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.17099481
-Hartree energ DENC = -20338.35870770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27508602
PAW double counting = 18862.55530954 -18718.10290991
entropy T*S EENTRO = 0.04995474
eigenvalues EBANDS = -2139.99461772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16318463 eV
energy without entropy = -383.21313937 energy(sigma->0) = -383.17983621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7037098E-02 (-0.5388263E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1577709 magnetization
Broyden mixing:
rms(total) = 0.68072E-02 rms(broyden)= 0.67995E-02
rms(prec ) = 0.78756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3989
6.2031 2.8284 2.4866 1.3062 1.3062 1.2095 0.9516 0.9516 0.8762 0.8762
0.8413 0.8413 0.4992 0.4992 0.4169 0.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.17099481
-Hartree energ DENC = -20340.92618954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28008860
PAW double counting = 18865.94196931 -18721.49019833
entropy T*S EENTRO = 0.05030264
eigenvalues EBANDS = -2137.43889481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17022172 eV
energy without entropy = -383.22052437 energy(sigma->0) = -383.18698927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5519080E-02 (-0.2766547E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1578188 magnetization
Broyden mixing:
rms(total) = 0.48056E-02 rms(broyden)= 0.48040E-02
rms(prec ) = 0.55187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4449
6.6729 3.1232 2.4448 1.4037 1.4037 1.2793 0.9963 0.9963 1.0568 1.0568
0.8359 0.8359 0.7312 0.2885 0.5103 0.5103 0.4169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.17099481
-Hartree energ DENC = -20342.13584107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27384187
PAW double counting = 18869.92441213 -18725.47300400
entropy T*S EENTRO = 0.05016474
eigenvalues EBANDS = -2136.22801489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17574081 eV
energy without entropy = -383.22590555 energy(sigma->0) = -383.19246239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4526346E-02 (-0.2495447E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1577395 magnetization
Broyden mixing:
rms(total) = 0.22244E-02 rms(broyden)= 0.21964E-02
rms(prec ) = 0.25787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5217
7.2783 3.6629 2.3145 2.3145 1.2572 1.2572 1.1469 1.1469 0.9725 0.9725
0.9653 0.8051 0.8051 0.7667 0.2885 0.5095 0.5095 0.4171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.17099481
-Hartree energ DENC = -20342.68860901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26603829
PAW double counting = 18872.70190785 -18728.24997578
entropy T*S EENTRO = 0.04984249
eigenvalues EBANDS = -2135.67217140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18026715 eV
energy without entropy = -383.23010964 energy(sigma->0) = -383.19688131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2488484E-02 (-0.1252381E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1576451 magnetization
Broyden mixing:
rms(total) = 0.22392E-02 rms(broyden)= 0.22339E-02
rms(prec ) = 0.25064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5312
7.5481 3.8484 2.3533 2.3533 1.2720 1.2720 1.2597 1.2597 0.9858 0.9858
0.8211 0.8211 0.9399 0.8256 0.8256 0.2885 0.5076 0.5076 0.4171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.17099481
-Hartree energ DENC = -20343.00240725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26143960
PAW double counting = 18873.51906045 -18729.06662052
entropy T*S EENTRO = 0.04975852
eigenvalues EBANDS = -2135.35668684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18275564 eV
energy without entropy = -383.23251415 energy(sigma->0) = -383.19934181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1031005E-02 (-0.4506061E-05)
number of electron 184.0000018 magnetization
augmentation part 6.1576088 magnetization
Broyden mixing:
rms(total) = 0.13798E-02 rms(broyden)= 0.13766E-02
rms(prec ) = 0.15427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5738
7.8045 4.3395 2.5038 2.5038 1.3477 1.3477 1.2597 1.2597 1.1828 1.0005
1.0005 0.8123 0.8123 0.9341 0.8223 0.8223 0.2885 0.5084 0.5084 0.4171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.17099481
-Hartree energ DENC = -20343.08821076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26004557
PAW double counting = 18873.05580208 -18728.60344678
entropy T*S EENTRO = 0.04984661
eigenvalues EBANDS = -2135.27052378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18378664 eV
energy without entropy = -383.23363325 energy(sigma->0) = -383.20040218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5710336E-03 (-0.1912036E-05)
number of electron 184.0000018 magnetization
augmentation part 6.1576050 magnetization
Broyden mixing:
rms(total) = 0.51024E-03 rms(broyden)= 0.50661E-03
rms(prec ) = 0.59976E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6024
8.1557 4.7660 2.5828 2.5828 1.5702 1.5702 1.1606 1.1606 0.9950 0.9950
1.0190 1.0190 0.8177 0.8177 0.9470 0.9470 0.8223 0.2885 0.5083 0.5083
0.4171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.17099481
-Hartree energ DENC = -20343.13810302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25931541
PAW double counting = 18873.10017931 -18728.64795043
entropy T*S EENTRO = 0.04987897
eigenvalues EBANDS = -2135.22037832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18435767 eV
energy without entropy = -383.23423664 energy(sigma->0) = -383.20098400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2506965E-03 (-0.6969776E-06)
number of electron 184.0000018 magnetization
augmentation part 6.1576100 magnetization
Broyden mixing:
rms(total) = 0.34977E-03 rms(broyden)= 0.34818E-03
rms(prec ) = 0.41809E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6330
8.3565 5.1350 2.6715 2.6715 1.8257 1.3584 1.3584 1.1628 1.1628 1.1770
1.1770 0.9813 0.9813 0.8143 0.8143 0.8717 0.8717 0.8132 0.2885 0.5082
0.5082 0.4171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.17099481
-Hartree energ DENC = -20343.16298914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25884870
PAW double counting = 18872.94742224 -18728.49519235
entropy T*S EENTRO = 0.04989421
eigenvalues EBANDS = -2135.19529245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18460837 eV
energy without entropy = -383.23450258 energy(sigma->0) = -383.20123977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1857661E-03 (-0.5702150E-06)
number of electron 184.0000018 magnetization
augmentation part 6.1576185 magnetization
Broyden mixing:
rms(total) = 0.24674E-03 rms(broyden)= 0.24662E-03
rms(prec ) = 0.29276E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6780
8.5247 5.5395 3.1212 2.5808 1.9999 1.6149 1.6149 1.1913 1.1913 1.1734
1.1734 0.9810 0.9810 0.8138 0.8138 0.9179 0.9179 0.8977 0.8227 0.2885
0.5083 0.5083 0.4171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.17099481
-Hartree energ DENC = -20343.18396039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25885341
PAW double counting = 18872.73465188 -18728.28246047
entropy T*S EENTRO = 0.04989316
eigenvalues EBANDS = -2135.17447215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18479414 eV
energy without entropy = -383.23468730 energy(sigma->0) = -383.20142519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1071770E-03 (-0.3425670E-06)
number of electron 184.0000018 magnetization
augmentation part 6.1576193 magnetization
Broyden mixing:
rms(total) = 0.15064E-03 rms(broyden)= 0.15047E-03
rms(prec ) = 0.18195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7108
8.6321 6.0005 3.4735 2.4478 2.0860 2.0860 1.3527 1.3527 1.1408 1.1408
1.2433 1.2433 0.9884 0.9884 0.8141 0.8141 0.9079 0.9079 0.8951 0.8209
0.2885 0.5083 0.5083 0.4171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.17099481
-Hartree energ DENC = -20343.20458043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25896815
PAW double counting = 18872.60289665 -18728.15072064
entropy T*S EENTRO = 0.04989450
eigenvalues EBANDS = -2135.15405996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18490131 eV
energy without entropy = -383.23479582 energy(sigma->0) = -383.20153281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4450734E-04 (-0.1795399E-06)
number of electron 184.0000018 magnetization
augmentation part 6.1576177 magnetization
Broyden mixing:
rms(total) = 0.11181E-03 rms(broyden)= 0.11174E-03
rms(prec ) = 0.12879E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7602
8.7675 6.2622 3.9906 2.5527 2.5527 1.9279 1.9279 1.4052 1.2545 1.2545
1.1381 1.1381 0.9841 0.9841 0.8141 0.8141 0.9714 0.9714 0.8797 0.8463
0.8463 0.2885 0.4171 0.5083 0.5083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.17099481
-Hartree energ DENC = -20343.21281229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25898276
PAW double counting = 18872.62418073 -18728.17201696
entropy T*S EENTRO = 0.04989071
eigenvalues EBANDS = -2135.14587118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18494582 eV
energy without entropy = -383.23483654 energy(sigma->0) = -383.20157606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2533479E-04 (-0.1261601E-06)
number of electron 184.0000018 magnetization
augmentation part 6.1576211 magnetization
Broyden mixing:
rms(total) = 0.69852E-04 rms(broyden)= 0.69440E-04
rms(prec ) = 0.77149E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7619
8.7764 6.6056 4.2410 2.7944 2.5589 1.9025 1.9025 1.4591 1.2842 1.2842
1.0515 1.0515 0.9878 0.9878 1.0616 1.0616 0.8138 0.8138 0.8972 0.8972
0.8270 0.8270 0.2885 0.4171 0.5083 0.5083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.17099481
-Hartree energ DENC = -20343.21961293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25894035
PAW double counting = 18872.61898529 -18728.16682563
entropy T*S EENTRO = 0.04988432
eigenvalues EBANDS = -2135.13904298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18497116 eV
energy without entropy = -383.23485547 energy(sigma->0) = -383.20159926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5779135E-05 (-0.4385883E-07)
number of electron 184.0000018 magnetization
augmentation part 6.1576211 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13988.17099481
-Hartree energ DENC = -20343.22125054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25894796
PAW double counting = 18872.64469429 -18728.19254545
entropy T*S EENTRO = 0.04988626
eigenvalues EBANDS = -2135.13740987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18497693 eV
energy without entropy = -383.23486320 energy(sigma->0) = -383.20160569
--------------------------------------------------------------------------------------------------------
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 -57.5964 2 -57.4169 3 -57.9706 4 -57.6557 5 -57.5995
6 -58.0259 7 -93.0470 8 -93.5323 9 -93.1256 10 -92.8114
11 -92.7859 12 -93.2198 13 -93.5581 14 -93.1697 15 -92.7489
16 -92.9442 17 -79.3525 18 -79.6900 19 -80.4237 20 -80.2484
21 -79.5015 22 -79.8667 23 -80.4779 24 -80.3067 25 -71.9836
26 -72.2595 27 -72.2857 28 -71.9880 29 -72.1256 30 -72.3277
31 -41.7198 32 -41.6161 33 -43.3581 34 -41.2358 35 -41.1805
36 -41.2996 37 -41.7489 38 -41.7859 39 -41.7172 40 -44.8229
41 -44.7310 42 -39.7829 43 -39.8174 44 -39.6839 45 -39.7958
46 -39.7338 47 -39.8965 48 -42.9119 49 -43.0416 50 -42.9718
51 -42.9024 52 -41.7752 53 -41.6877 54 -43.5309 55 -41.4197
56 -41.3431 57 -41.4570 58 -41.8378 59 -41.8703 60 -41.8210
61 -44.8645 62 -44.5859 63 -39.7928 64 -39.8360 65 -39.7170
66 -39.5831 67 -39.9565 68 -39.9204 69 -43.7947 70 -43.5390
71 -42.7139 72 -42.9780
E-fermi : -5.2026 XC(G=0): -1.0372 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0501 2.00000
2 -25.0209 2.00000
3 -24.4773 2.00000
4 -24.4691 2.00000
5 -24.1819 2.00000
6 -24.0279 2.00000
7 -23.6755 2.00000
8 -23.4852 2.00000
9 -20.6863 2.00000
10 -20.5164 2.00000
11 -20.3859 2.00000
12 -20.3445 2.00000
13 -19.6601 2.00000
14 -19.5079 2.00000
15 -17.3133 2.00000
16 -17.2215 2.00000
17 -16.8205 2.00000
18 -16.6962 2.00000
19 -16.4125 2.00000
20 -16.2826 2.00000
21 -13.7240 2.00000
22 -13.6015 2.00000
23 -13.3813 2.00000
24 -13.2214 2.00000
25 -12.8171 2.00000
26 -12.7919 2.00000
27 -12.5411 2.00000
28 -12.5198 2.00000
29 -12.2507 2.00000
30 -12.1109 2.00000
31 -11.8645 2.00000
32 -11.6884 2.00000
33 -11.6155 2.00000
34 -11.4017 2.00000
35 -11.3533 2.00000
36 -11.2818 2.00000
37 -10.5418 2.00000
38 -10.5190 2.00000
39 -10.2583 2.00000
40 -10.1784 2.00000
41 -10.0158 2.00000
42 -9.9180 2.00000
43 -9.8684 2.00000
44 -9.7726 2.00000
45 -9.6859 2.00000
46 -9.6428 2.00000
47 -9.5486 2.00000
48 -9.4956 2.00000
49 -9.4543 2.00000
50 -9.3980 2.00000
51 -9.2873 2.00000
52 -9.1746 2.00000
53 -9.1443 2.00000
54 -9.1154 2.00000
55 -9.0893 2.00000
56 -8.9612 2.00000
57 -8.8054 2.00000
58 -8.7153 2.00000
59 -8.6477 2.00000
60 -8.6466 2.00000
61 -8.4582 2.00000
62 -8.4327 2.00000
63 -8.2284 2.00000
64 -8.1869 2.00000
65 -8.1330 2.00000
66 -8.0765 2.00000
67 -7.9800 2.00000
68 -7.9193 2.00000
69 -7.8487 2.00000
70 -7.7840 2.00000
71 -7.5738 2.00000
72 -7.4703 2.00000
73 -7.4412 2.00000
74 -7.3510 2.00000
75 -7.1998 2.00000
76 -7.1147 2.00000
77 -7.0510 2.00000
78 -7.0192 2.00000
79 -6.8741 2.00000
80 -6.8561 2.00000
81 -6.7524 2.00000
82 -6.7366 2.00000
83 -6.6990 2.00000
84 -6.5501 2.00000
85 -6.1101 2.00000
86 -6.0566 2.00000
87 -5.9499 2.00000
88 -5.9058 2.00001
89 -5.4211 2.06449
90 -5.3896 2.03404
91 -5.3729 2.00415
92 -5.3365 1.89731
93 -0.8454 -0.00000
94 -0.7586 -0.00000
95 -0.3762 -0.00000
96 -0.3460 -0.00000
97 -0.2074 -0.00000
98 -0.0996 -0.00000
99 -0.0490 -0.00000
100 -0.0295 -0.00000
101 0.1433 0.00000
102 0.2399 0.00000
103 0.2799 0.00000
104 0.3272 0.00000
105 0.3669 0.00000
106 0.4057 0.00000
107 0.5123 0.00000
108 0.5205 0.00000
109 0.5416 0.00000
110 0.5936 0.00000
111 0.6274 0.00000
112 0.6618 0.00000
113 0.6688 0.00000
114 0.6947 0.00000
115 0.7461 0.00000
116 0.7606 0.00000
117 0.8020 0.00000
118 0.8135 0.00000
119 0.8380 0.00000
120 0.8452 0.00000
121 0.9039 0.00000
122 0.9195 0.00000
123 0.9285 0.00000
124 1.0314 0.00000
125 1.0545 0.00000
126 1.0812 0.00000
127 1.0930 0.00000
128 1.1095 0.00000
129 1.1468 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 13.538 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.538 18.001 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.317 0.002 -0.003 8.448 -0.003 0.005
0.003 0.004 0.002 -4.314 0.001 -0.003 8.443 -0.002
-0.001 -0.002 -0.003 0.001 -4.311 0.005 -0.002 8.436
-0.004 -0.006 8.448 -0.003 0.005 -18.666 0.005 -0.009
-0.010 -0.013 -0.003 8.443 -0.002 0.005 -18.656 0.003
0.004 0.005 0.005 -0.002 8.436 -0.009 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.247 -3.070 0.100 0.199 -0.036 0.015 0.031 -0.006
-3.070 1.328 -0.076 -0.156 0.036 -0.008 -0.017 0.004
0.100 -0.076 1.591 -0.001 -0.004 0.137 -0.003 0.005
0.199 -0.156 -0.001 1.585 -0.001 -0.003 0.131 -0.002
-0.036 0.036 -0.004 -0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.001 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.001 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 5031.08966 3719.84792 5237.22095 599.36262 -446.52963 1363.80069
Hartree 7026.04468 5834.55800 7482.62251 507.28656 -379.38290 1322.72477
E(xc) -723.90197 -724.15380 -723.89140 0.30452 -0.33328 -0.09762
Local -14048.78379-11538.76030-14689.04632 -1100.20941 805.03515 -2688.70254
n-local -66.27559 -63.52058 -66.11876 -0.73937 0.53254 -1.87840
augment 10.99380 10.13906 10.17563 -0.30914 1.41124 -0.03867
Kinetic 2747.37217 2742.16578 2722.12292 -6.96558 20.30200 4.29748
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.6983025 -6.9611734 -14.1517227 -1.2698026 1.0351218 0.1057154
in kB -1.9045086 -1.2392260 -2.5192855 -0.2260499 0.1842721 0.0188194
external PRESSURE = -1.8876734 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.535E+02 0.183E+03 0.277E+02 -.531E+02 -.180E+03 -.274E+02 -.325E+00 -.291E+01 -.249E+00 0.509E-04 -.294E-04 -.925E-05
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0.832E+02 -.549E+02 -.883E+02 -.804E+02 0.543E+02 0.870E+02 -.282E+01 0.632E+00 0.124E+01 -.293E-04 0.484E-04 0.505E-04
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-.353E+02 -.626E+02 0.737E+02 0.383E+02 0.695E+02 -.766E+02 -.296E+01 -.690E+01 0.285E+01 -.161E-04 -.446E-04 -.513E-05
0.151E+02 -.383E+01 -.807E+02 -.151E+02 0.285E+01 0.861E+02 -.684E-02 0.980E+00 -.531E+01 -.143E-04 0.105E-04 0.315E-04
0.443E+02 0.251E+02 0.618E+01 -.475E+02 -.287E+02 -.849E+01 0.327E+01 0.364E+01 0.232E+01 -.207E-04 0.102E-04 0.624E-05
0.413E+02 -.640E+02 -.973E+01 -.434E+02 0.687E+02 0.897E+01 0.212E+01 -.477E+01 0.785E+00 -.156E-04 0.109E-04 0.132E-04
0.114E+02 -.818E+02 0.140E+02 -.116E+02 0.868E+02 -.161E+02 0.186E+00 -.494E+01 0.215E+01 -.443E-05 -.364E-04 0.188E-04
0.450E+01 -.352E+02 -.735E+02 -.427E+01 0.357E+02 0.789E+02 -.230E+00 -.557E+00 -.534E+01 -.649E-05 -.164E-04 0.295E-04
0.625E+02 -.143E+02 -.400E+00 -.673E+02 0.119E+02 -.716E+00 0.476E+01 0.233E+01 0.111E+01 -.839E-06 -.135E-04 0.160E-04
-.356E+02 -.892E+02 0.869E+02 0.378E+02 0.958E+02 -.922E+02 -.211E+01 -.639E+01 0.512E+01 -.776E-05 -.490E-04 -.690E-05
-.372E+02 -.891E+02 -.698E+02 0.376E+02 0.943E+02 0.747E+02 -.374E+00 -.575E+01 -.537E+01 -.130E-04 -.167E-04 0.260E-04
-.459E+02 0.148E+02 0.507E+02 0.465E+02 -.149E+02 -.533E+02 -.716E+00 0.149E+00 0.288E+01 0.350E-04 0.248E-04 -.387E-05
-.706E+02 0.255E+02 -.189E+02 0.730E+02 -.263E+02 0.206E+02 -.244E+01 0.843E+00 -.167E+01 0.125E-04 -.308E-05 0.136E-04
0.381E+02 0.428E+02 -.788E-01 -.405E+02 -.440E+02 0.991E+00 0.260E+01 0.130E+01 -.896E+00 -.625E-04 0.904E-05 0.208E-04
0.768E+01 0.110E+01 0.516E+02 -.813E+01 0.353E+00 -.536E+02 0.548E+00 -.168E+01 0.237E+01 -.287E-04 0.429E-04 -.171E-04
0.384E+02 -.320E+01 -.271E+02 -.410E+02 0.545E+01 0.273E+02 0.238E+01 -.209E+01 -.206E+00 0.183E-04 -.884E-05 0.336E-04
0.186E+02 0.565E+02 -.251E+02 -.197E+02 -.593E+02 0.255E+02 0.106E+01 0.289E+01 -.395E+00 0.168E-04 0.394E-04 0.167E-04
-.266E+02 -.640E+02 -.544E+02 0.288E+02 0.765E+02 0.571E+02 -.137E+01 -.878E+01 -.185E+01 -.287E-04 -.106E-03 -.278E-04
-.775E+02 0.617E+02 -.438E+02 0.864E+02 -.685E+02 0.459E+02 -.662E+01 0.524E+01 -.149E+01 -.910E-04 0.714E-04 -.360E-04
-.680E+02 0.124E+02 0.631E+02 0.716E+02 -.114E+02 -.665E+02 -.460E+01 -.131E+01 0.429E+01 0.117E-03 0.549E-04 -.730E-04
-.350E+02 0.829E+02 -.319E+02 0.368E+02 -.880E+02 0.359E+02 -.196E+01 0.531E+01 -.412E+01 0.494E-04 -.788E-04 0.102E-03
-----------------------------------------------------------------------------------------------
0.412E+02 -.572E+02 -.301E+02 0.185E-12 0.185E-12 -.107E-12 -.412E+02 0.572E+02 0.301E+02 0.164E-03 -.345E-03 0.144E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15586 10.57399 4.65180 -0.081703 0.033629 -0.094800
7.71152 7.96614 3.91607 0.025030 0.113670 0.004179
3.80525 9.15028 3.16649 0.010055 -0.028265 -0.000063
19.65654 12.75247 7.54369 -0.141094 -0.268221 -0.041419
16.75530 11.58547 7.56516 -0.015924 0.101186 -0.065762
18.15560 15.48512 7.53978 -0.026261 0.022250 0.003686
7.76820 9.83118 4.01993 0.006495 -0.003620 -0.120700
4.75355 10.74540 3.43665 -0.020812 -0.019408 -0.086011
10.51671 10.82439 5.16282 -0.193946 -0.317775 -0.074526
13.19222 9.52873 5.16755 0.006451 -0.043836 0.101921
10.94679 8.47105 7.03846 -0.055480 0.120265 -0.355872
18.46778 11.46454 6.82543 0.041622 0.123424 -0.064643
19.57935 14.47793 6.86965 -0.067553 -0.057387 -0.155751
19.37240 8.41529 6.77715 0.239258 -0.162271 -0.380466
17.44607 6.38310 5.72793 -0.792107 0.322462 -0.619311
17.26608 7.30400 8.63020 0.992202 0.046291 0.787650
8.15314 10.49742 2.55294 -0.172942 0.018481 -0.023428
8.96058 10.23579 5.08285 0.499090 0.187840 0.145365
5.48505 11.26451 2.01807 0.166949 -0.183902 0.283917
3.69015 11.96572 3.83850 0.156042 0.051989 -0.051065
18.39679 11.63048 5.17644 -0.003875 -0.018459 0.148530
19.05853 9.96911 7.18948 -0.038590 0.131942 0.051775
19.45130 14.26191 5.20857 -0.078350 -0.187957 0.233210
21.00505 15.29699 7.09913 0.192360 0.639485 0.508317
11.56054 9.55437 5.78628 -0.121381 0.139654 -0.010633
10.07467 9.23465 8.30675 -0.373323 -0.055162 -0.097832
13.85361 11.12591 5.25944 -0.110239 0.002993 0.417273
18.01434 7.36463 7.03411 0.163360 0.323782 0.577472
18.36985 7.69834 9.97256 -3.763608 -2.436417 -2.374019
18.46415 5.13796 5.16276 1.457647 -0.401671 -0.880690
5.80643 10.00075 5.52705 0.000394 0.014445 0.020742
6.38980 11.59426 5.00637 0.013369 -0.031534 0.019155
7.38120 10.89532 2.09057 0.121652 -0.053738 0.055579
7.55679 7.51368 4.90502 -0.014557 -0.044236 0.040146
8.66355 7.58736 3.51589 0.011769 -0.011359 -0.003465
6.90949 7.62863 3.24661 -0.061462 -0.053255 -0.044968
3.00822 9.27339 2.41490 0.041548 0.002510 0.032679
3.33910 8.79561 4.10074 0.009166 0.011475 -0.031261
4.47857 8.35213 2.81339 -0.037533 0.038056 0.012931
4.93280 11.72108 1.37309 -0.184751 0.148863 -0.202751
2.84186 11.71918 4.22871 -0.146823 -0.047273 0.071420
11.01074 11.22170 3.80695 -0.045534 -0.018811 0.122789
10.47959 11.99696 6.08183 -0.006206 0.008337 0.002562
13.91246 8.47723 5.96367 -0.024942 0.068482 -0.066965
13.24920 9.17918 3.71649 0.012182 0.004974 0.001140
10.00317 7.49182 6.42380 0.016044 0.001942 0.028789
12.12756 7.79605 7.61594 0.150255 -0.100823 0.098016
9.11908 9.55921 8.14403 0.199105 -0.066316 0.032408
10.55158 9.83658 8.96473 0.105355 0.170169 0.186202
14.53957 11.41679 4.57047 0.107878 0.074776 -0.049774
14.02252 11.57087 6.16977 -0.035147 -0.157310 -0.395736
19.53494 12.77659 8.63974 -0.007382 0.016783 0.016592
20.67299 12.36567 7.35495 0.040423 0.033799 -0.015760
18.76474 12.48019 4.85395 0.007610 0.010206 -0.013064
16.76641 11.39092 8.64639 -0.014907 -0.001851 0.055920
16.09171 10.84593 7.09129 0.018770 -0.006392 0.013348
16.32048 12.58715 7.39883 0.042578 -0.094545 0.026270
18.12983 16.49222 7.09836 0.011091 0.035333 -0.009326
18.21701 15.59516 8.63278 0.003282 0.009563 0.035548
17.19462 15.00338 7.31226 -0.048870 -0.028255 -0.004834
19.69340 15.00648 4.64371 0.062802 0.184619 -0.147783
21.02112 16.00953 7.77714 -0.015445 -0.502768 -0.480764
19.72996 8.31289 5.30802 -0.087371 0.020541 0.303241
20.55597 8.00349 7.59227 -0.073441 0.017006 -0.005909
16.17289 5.74658 6.20360 0.127780 0.066344 0.016485
17.18278 7.25101 4.51145 0.097382 -0.226696 0.334702
16.16563 8.28422 8.72713 -0.186098 0.160548 0.042106
16.76900 5.91113 8.81249 -0.014956 0.008159 0.039895
18.52555 8.61187 10.15768 0.778012 3.705965 0.854731
19.12215 7.11936 10.13173 2.219911 -1.524576 0.543753
19.22845 5.35791 4.47320 -0.988306 -0.255436 0.877272
18.76047 4.36971 5.77350 -0.103998 0.217289 -0.178367
-----------------------------------------------------------------------------------
total drift: -0.023154 -0.018743 0.009807
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1849769350 eV
energy without entropy= -383.2348631955 energy(sigma->0) = -383.20160569
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.507 0.017 2.196
3 0.671 1.501 0.017 2.190
4 0.671 1.493 0.013 2.177
5 0.672 1.504 0.017 2.193
6 0.672 1.507 0.017 2.196
7 0.668 0.961 0.335 1.963
8 0.672 0.956 0.316 1.943
9 0.676 0.949 0.256 1.882
10 0.678 0.980 0.236 1.895
11 0.680 0.984 0.236 1.900
12 0.665 0.955 0.331 1.952
13 0.673 0.964 0.321 1.958
14 0.672 0.962 0.275 1.910
15 0.678 0.990 0.249 1.917
16 0.679 0.962 0.219 1.860
17 1.244 2.946 0.010 4.200
18 1.236 2.967 0.005 4.208
19 1.241 2.956 0.010 4.207
20 1.245 2.946 0.010 4.201
21 1.244 2.946 0.010 4.201
22 1.234 2.980 0.005 4.218
23 1.241 2.954 0.010 4.206
24 1.245 2.938 0.010 4.194
25 0.974 2.187 0.006 3.167
26 0.963 2.239 0.014 3.216
27 0.963 2.230 0.014 3.207
28 0.975 2.203 0.006 3.184
29 0.966 2.290 0.017 3.273
30 0.964 2.219 0.013 3.197
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.147 0.006 0.000 0.153
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.163 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.156 0.006 0.000 0.162
41 0.156 0.006 0.000 0.162
42 0.150 0.001 0.000 0.151
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.153 0.001 0.000 0.154
48 0.159 0.004 0.000 0.163
49 0.163 0.004 0.000 0.167
50 0.161 0.004 0.000 0.165
51 0.158 0.004 0.000 0.162
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 0.161 0.002 0.000 0.164
58 0.162 0.002 0.000 0.164
59 0.162 0.002 0.000 0.164
60 0.162 0.002 0.000 0.164
61 0.156 0.006 0.000 0.162
62 0.151 0.005 0.000 0.156
63 0.150 0.001 0.000 0.150
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.151
66 0.149 0.001 0.000 0.149
67 0.153 0.001 0.000 0.154
68 0.152 0.001 0.000 0.152
69 0.183 0.006 0.000 0.188
70 0.177 0.005 0.000 0.182
71 0.152 0.003 0.000 0.156
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.12 55.78 3.02 91.92
total amount of memory used by VASP MPI-rank0 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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): 674.842
User time (sec): 601.069
System time (sec): 73.774
Elapsed time (sec): 677.022
Maximum memory used (kb): 1305348.
Average memory used (kb): N/A
Minor page faults: 373882
Major page faults: 0
Voluntary context switches: 12495