iterations/neb0_image07_iter71_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 13:21:26
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 0.201 0.528 0.306- 31 1.12 32 1.13 8 1.88 7 1.93
2 0.251 0.400 0.246- 36 1.04 35 1.09 34 1.10 7 1.83
3 0.120 0.458 0.202- 37 1.13 38 1.13 39 1.14 8 1.91
4 0.582 0.649 0.512-
5 0.462 0.584 0.311- 45 1.14
6 0.606 0.780 0.516- 58 1.05 60 1.07 59 1.11 13 1.51
7 0.256 0.491 0.263- 17 1.72 2 1.83 18 1.85 1 1.93
8 0.155 0.537 0.222- 19 1.73 20 1.73 1 1.88 3 1.91
9 0.364 0.552 0.353- 42 1.54 43 1.57 25 2.13 18 2.16
10 0.493 0.498 0.474-
11 0.366 0.434 0.478- 47 1.52 26 1.73 25 1.99
12 0.570 0.565 0.405- 50 1.19 53 1.20 22 1.90
13 0.630 0.727 0.463- 6 1.51 60 1.66 23 1.78 24 2.09
14 0.640 0.410 0.459- 64 1.49 28 1.61 63 1.65 15 2.48
15 0.593 0.319 0.398- 28 1.38 65 1.55 66 1.64 30 1.65 14 2.48
16 0.576 0.375 0.586- 67 1.43 68 1.57 29 1.60 28 1.88
17 0.270 0.543 0.177- 33 1.08 7 1.72
18 0.309 0.485 0.325- 7 1.85 9 2.16
19 0.178 0.555 0.119- 40 0.90 8 1.73
20 0.118 0.603 0.234- 41 0.93 8 1.73
21 0.651 0.555 0.240-
22 0.586 0.488 0.471- 53 1.01 12 1.90
23 0.651 0.698 0.359- 61 1.10 13 1.78
24 0.694 0.703 0.510- 13 2.09
25 0.410 0.502 0.439- 55 1.07 11 1.99 9 2.13
26 0.330 0.475 0.548- 49 1.06 48 1.11 11 1.73
27 0.640 0.549 0.577-
28 0.600 0.358 0.472- 15 1.38 14 1.61 16 1.88
29 0.608 0.387 0.669- 69 1.07 70 1.10 16 1.60
30 0.625 0.258 0.361- 72 1.01 71 1.01 15 1.65
31 0.186 0.499 0.363- 1 1.12
32 0.204 0.581 0.330- 1 1.13
33 0.240 0.547 0.139- 17 1.08
34 0.247 0.381 0.315- 2 1.10
35 0.283 0.384 0.221- 2 1.09
36 0.225 0.384 0.206- 2 1.04
37 0.093 0.462 0.151- 3 1.13
38 0.105 0.435 0.265- 3 1.13
39 0.145 0.420 0.176- 3 1.14
40 0.163 0.583 0.082- 19 0.90
41 0.091 0.599 0.263- 20 0.93
42 0.375 0.565 0.254- 9 1.54
43 0.337 0.609 0.400- 9 1.57
44 0.468 0.300 0.507-
45 0.484 0.627 0.331- 5 1.14
46 0.336 0.398 0.380-
47 0.407 0.390 0.495- 11 1.52
48 0.295 0.476 0.522- 26 1.11
49 0.357 0.493 0.589- 26 1.06
50 0.600 0.567 0.354- 12 1.19
51 0.711 0.532 0.815-
52 0.598 0.618 0.590-
53 0.597 0.527 0.433- 22 1.01 12 1.20
54 0.663 0.644 0.299-
55 0.420 0.456 0.409- 25 1.07
56 0.416 0.616 0.137-
57 0.501 0.742 0.377-
58 0.611 0.825 0.483- 6 1.05
59 0.612 0.777 0.589- 6 1.11
60 0.579 0.746 0.498- 6 1.07 13 1.66
61 0.665 0.749 0.345- 23 1.10
62 0.702 0.775 0.522-
63 0.664 0.425 0.361- 14 1.65
64 0.683 0.417 0.510- 14 1.49
65 0.546 0.292 0.424- 15 1.55
66 0.578 0.362 0.310- 15 1.64
67 0.539 0.416 0.559- 16 1.43
68 0.563 0.300 0.594- 16 1.57
69 0.622 0.436 0.679- 29 1.07
70 0.635 0.351 0.675- 29 1.10
71 0.650 0.268 0.317- 30 1.01
72 0.636 0.226 0.407- 30 1.01
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)
0.200577920 0.527600500 0.306136230
0.250882690 0.400152670 0.246256360
0.119976780 0.457946600 0.202214160
0.581674090 0.648535270 0.511856510
0.461983910 0.583801240 0.310619450
0.605688590 0.779501380 0.516188720
0.255931320 0.490628080 0.262641140
0.154535290 0.537038990 0.221867210
0.363805470 0.551884380 0.352775660
0.493095590 0.498004090 0.473947290
0.366150350 0.433685970 0.478389700
0.570064580 0.565498170 0.404928280
0.630051900 0.726878450 0.463106250
0.640243130 0.410011550 0.458631140
0.592987530 0.318802100 0.397835510
0.576037230 0.375337220 0.585772520
0.270420090 0.542968490 0.176815060
0.308987230 0.484840680 0.325362160
0.177678690 0.554731850 0.119202220
0.118128200 0.603212900 0.234352720
0.650747630 0.555393270 0.240128390
0.586411490 0.488069320 0.470855180
0.651374900 0.698345200 0.359392250
0.693602770 0.703080700 0.509813790
0.409739630 0.502333200 0.438883650
0.329902760 0.475481630 0.548409390
0.640249950 0.548890390 0.577025580
0.599929540 0.358203070 0.472435620
0.608191560 0.387489840 0.668922300
0.624879740 0.257928320 0.360558760
0.186188500 0.498610620 0.362824140
0.203548130 0.581147090 0.329639910
0.239741920 0.546612920 0.139009150
0.247310710 0.380589870 0.314635900
0.283289170 0.383878160 0.220758160
0.224869050 0.383773330 0.205664100
0.092764870 0.462023240 0.150761240
0.104830310 0.435473410 0.264521150
0.145041770 0.420021500 0.176349630
0.163467370 0.582720000 0.082100190
0.090992490 0.598575740 0.263378260
0.375317030 0.564814630 0.254053910
0.336881990 0.608999840 0.400029250
0.468382830 0.300367730 0.506542290
0.484098450 0.627354730 0.330866990
0.335954130 0.398144760 0.380223650
0.406734900 0.390238410 0.495028890
0.295226540 0.476040190 0.521681220
0.356530040 0.493140850 0.588981740
0.600300130 0.566976380 0.353979260
0.711002090 0.532424920 0.814766140
0.597710790 0.618414630 0.589977210
0.597224210 0.526579790 0.433011830
0.663401180 0.644475430 0.299298780
0.420332590 0.456299570 0.409150510
0.416258440 0.616259830 0.136598890
0.500627770 0.741667630 0.376565320
0.611092280 0.824895200 0.483009150
0.611825570 0.776873130 0.589218940
0.579227500 0.746303230 0.497738590
0.664695440 0.748594230 0.345186360
0.701981640 0.775480730 0.521968980
0.663972010 0.425227070 0.361384530
0.682607250 0.417083520 0.510228870
0.546235150 0.292445850 0.423811750
0.577998800 0.361919960 0.309893590
0.539223490 0.416069590 0.559337230
0.563427950 0.299639980 0.593983850
0.622460770 0.436071950 0.679299280
0.635188800 0.350548220 0.674833900
0.649687280 0.268460270 0.317005710
0.636096070 0.225789930 0.407187410
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)
0.20057792 0.52760050 0.30613623
0.25088269 0.40015267 0.24625636
0.11997678 0.45794660 0.20221416
0.58167409 0.64853527 0.51185651
0.46198391 0.58380124 0.31061945
0.60568859 0.77950138 0.51618872
0.25593132 0.49062808 0.26264114
0.15453529 0.53703899 0.22186721
0.36380547 0.55188438 0.35277566
0.49309559 0.49800409 0.47394729
0.36615035 0.43368597 0.47838970
0.57006458 0.56549817 0.40492828
0.63005190 0.72687845 0.46310625
0.64024313 0.41001155 0.45863114
0.59298753 0.31880210 0.39783551
0.57603723 0.37533722 0.58577252
0.27042009 0.54296849 0.17681506
0.30898723 0.48484068 0.32536216
0.17767869 0.55473185 0.11920222
0.11812820 0.60321290 0.23435272
0.65074763 0.55539327 0.24012839
0.58641149 0.48806932 0.47085518
0.65137490 0.69834520 0.35939225
0.69360277 0.70308070 0.50981379
0.40973963 0.50233320 0.43888365
0.32990276 0.47548163 0.54840939
0.64024995 0.54889039 0.57702558
0.59992954 0.35820307 0.47243562
0.60819156 0.38748984 0.66892230
0.62487974 0.25792832 0.36055876
0.18618850 0.49861062 0.36282414
0.20354813 0.58114709 0.32963991
0.23974192 0.54661292 0.13900915
0.24731071 0.38058987 0.31463590
0.28328917 0.38387816 0.22075816
0.22486905 0.38377333 0.20566410
0.09276487 0.46202324 0.15076124
0.10483031 0.43547341 0.26452115
0.14504177 0.42002150 0.17634963
0.16346737 0.58272000 0.08210019
0.09099249 0.59857574 0.26337826
0.37531703 0.56481463 0.25405391
0.33688199 0.60899984 0.40002925
0.46838283 0.30036773 0.50654229
0.48409845 0.62735473 0.33086699
0.33595413 0.39814476 0.38022365
0.40673490 0.39023841 0.49502889
0.29522654 0.47604019 0.52168122
0.35653004 0.49314085 0.58898174
0.60030013 0.56697638 0.35397926
0.71100209 0.53242492 0.81476614
0.59771079 0.61841463 0.58997721
0.59722421 0.52657979 0.43301183
0.66340118 0.64447543 0.29929878
0.42033259 0.45629957 0.40915051
0.41625844 0.61625983 0.13659889
0.50062777 0.74166763 0.37656532
0.61109228 0.82489520 0.48300915
0.61182557 0.77687313 0.58921894
0.57922750 0.74630323 0.49773859
0.66469544 0.74859423 0.34518636
0.70198164 0.77548073 0.52196898
0.66397201 0.42522707 0.36138453
0.68260725 0.41708352 0.51022887
0.54623515 0.29244585 0.42381175
0.57799880 0.36191996 0.30989359
0.53922349 0.41606959 0.55933723
0.56342795 0.29963998 0.59398385
0.62246077 0.43607195 0.67929928
0.63518880 0.35054822 0.67483390
0.64968728 0.26846027 0.31700571
0.63609607 0.22578993 0.40718741
position of ions in cartesian coordinates (Angst):
6.01733760 10.55201000 4.59204345
7.52648070 8.00305340 3.69384540
3.59930340 9.15893200 3.03321240
17.45022270 12.97070540 7.67784765
13.85951730 11.67602480 4.65929175
18.17065770 15.59002760 7.74283080
7.67793960 9.81256160 3.93961710
4.63605870 10.74077980 3.32800815
10.91416410 11.03768760 5.29163490
14.79286770 9.96008180 7.10920935
10.98451050 8.67371940 7.17584550
17.10193740 11.30996340 6.07392420
18.90155700 14.53756900 6.94659375
19.20729390 8.20023100 6.87946710
17.78962590 6.37604200 5.96753265
17.28111690 7.50674440 8.78658780
8.11260270 10.85936980 2.65222590
9.26961690 9.69681360 4.88043240
5.33036070 11.09463700 1.78803330
3.54384600 12.06425800 3.51529080
19.52242890 11.10786540 3.60192585
17.59234470 9.76138640 7.06282770
19.54124700 13.96690400 5.39088375
20.80808310 14.06161400 7.64720685
12.29218890 10.04666400 6.58325475
9.89708280 9.50963260 8.22614085
19.20749850 10.97780780 8.65538370
17.99788620 7.16406140 7.08653430
18.24574680 7.74979680 10.03383450
18.74639220 5.15856640 5.40838140
5.58565500 9.97221240 5.44236210
6.10644390 11.62294180 4.94459865
7.19225760 10.93225840 2.08513725
7.41932130 7.61179740 4.71953850
8.49867510 7.67756320 3.31137240
6.74607150 7.67546660 3.08496150
2.78294610 9.24046480 2.26141860
3.14490930 8.70946820 3.96781725
4.35125310 8.40043000 2.64524445
4.90402110 11.65440000 1.23150285
2.72977470 11.97151480 3.95067390
11.25951090 11.29629260 3.81080865
10.10645970 12.17999680 6.00043875
14.05148490 6.00735460 7.59813435
14.52295350 12.54709460 4.96300485
10.07862390 7.96289520 5.70335475
12.20204700 7.80476820 7.42543335
8.85679620 9.52080380 7.82521830
10.69590120 9.86281700 8.83472610
18.00900390 11.33952760 5.30968890
21.33006270 10.64849840 12.22149210
17.93132370 12.36829260 8.84965815
17.91672630 10.53159580 6.49517745
19.90203540 12.88950860 4.48948170
12.60997770 9.12599140 6.13725765
12.48775320 12.32519660 2.04898335
15.01883310 14.83335260 5.64847980
18.33276840 16.49790400 7.24513725
18.35476710 15.53746260 8.83828410
17.37682500 14.92606460 7.46607885
19.94086320 14.97188460 5.17779540
21.05944920 15.50961460 7.82953470
19.91916030 8.50454140 5.42076795
20.47821750 8.34167040 7.65343305
16.38705450 5.84891700 6.35717625
17.33996400 7.23839920 4.64840385
16.17670470 8.32139180 8.39005845
16.90283850 5.99279960 8.90975775
18.67382310 8.72143900 10.18948920
19.05566400 7.01096440 10.12250850
19.49061840 5.36920540 4.75508565
19.08288210 4.51579860 6.10781115
--------------------------------------------------------------------------------------------------------
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 563034. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8002. 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 2401
Maximum index for augmentation-charges 1428 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1361146E+04 (-0.4340797E+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 = 12860.02707199
-Hartree energ DENC = -18524.73792837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 411.92324060
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03870103
eigenvalues EBANDS = -1031.87773920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1361.14589618 eV
energy without entropy = 1361.18459720 energy(sigma->0) = 1361.15879652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1130071E+04 (-0.1068239E+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 = 12860.02707199
-Hartree energ DENC = -18524.73792837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 411.92324060
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01997757
eigenvalues EBANDS = -2161.96742878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.07493005 eV
energy without entropy = 231.09490762 energy(sigma->0) = 231.08158924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5149920E+03 (-0.4996708E+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 = 12860.02707199
-Hartree energ DENC = -18524.73792837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 411.92324060
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02527420
eigenvalues EBANDS = -2677.00464733
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -283.91703672 eV
energy without entropy = -283.94231092 energy(sigma->0) = -283.92546145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7170906E+02 (-0.6950164E+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 = 12860.02707199
-Hartree energ DENC = -18524.73792837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 411.92324060
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02637425
eigenvalues EBANDS = -2748.66206185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.62609970 eV
energy without entropy = -355.59972544 energy(sigma->0) = -355.61730828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2442000E+01 (-0.2405641E+01)
number of electron 184.0000112 magnetization
augmentation part 7.5826863 magnetization
Broyden mixing:
rms(total) = 0.42557E+01 rms(broyden)= 0.42528E+01
rms(prec ) = 0.44700E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -18524.73792837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 411.92324060
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00890024
eigenvalues EBANDS = -2751.12153631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.06810014 eV
energy without entropy = -358.05919991 energy(sigma->0) = -358.06513340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7026126E+01 (-0.2819304E+02)
number of electron 184.0000014 magnetization
augmentation part 4.1793785 magnetization
Broyden mixing:
rms(total) = 0.42975E+01 rms(broyden)= 0.42951E+01
rms(prec ) = 0.46940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5052
0.5052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -18949.95661835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 435.38320596
PAW double counting = 9333.40270008 -9187.28428669
entropy T*S EENTRO = -0.00115931
eigenvalues EBANDS = -2337.85459319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -351.04197391 eV
energy without entropy = -351.04081460 energy(sigma->0) = -351.04158748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2539089E+02 (-0.8708487E+01)
number of electron 184.0000074 magnetization
augmentation part 5.4633803 magnetization
Broyden mixing:
rms(total) = 0.23503E+01 rms(broyden)= 0.23480E+01
rms(prec ) = 0.25763E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6432
0.9254 0.3611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -18913.00387687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.25984972
PAW double counting = 10670.86922394 -10524.12869085
entropy T*S EENTRO = -0.00447456
eigenvalues EBANDS = -2348.91189097
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.65108201 eV
energy without entropy = -325.64660745 energy(sigma->0) = -325.64959049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6748187E+01 (-0.8869317E+01)
number of electron 184.0000076 magnetization
augmentation part 5.2868112 magnetization
Broyden mixing:
rms(total) = 0.23428E+01 rms(broyden)= 0.23413E+01
rms(prec ) = 0.26322E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5828
1.0334 0.4197 0.2954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -18947.12527865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 437.28765909
PAW double counting = 12519.27754720 -12372.67278665
entropy T*S EENTRO = 0.04991405
eigenvalues EBANDS = -2310.98872758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -318.90289497 eV
energy without entropy = -318.95280902 energy(sigma->0) = -318.91953298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1025439E+01 (-0.1097575E+02)
number of electron 184.0000069 magnetization
augmentation part 5.0499094 magnetization
Broyden mixing:
rms(total) = 0.24596E+01 rms(broyden)= 0.24563E+01
rms(prec ) = 0.26859E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6343
1.3855 0.6492 0.3254 0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -18976.51673918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 438.91723145
PAW double counting = 13282.87882789 -13136.45968574
entropy T*S EENTRO = -0.05570472
eigenvalues EBANDS = -2281.91016346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -317.87745618 eV
energy without entropy = -317.82175146 energy(sigma->0) = -317.85888794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3542761E+01 (-0.4373498E+01)
number of electron 184.0000083 magnetization
augmentation part 5.4794886 magnetization
Broyden mixing:
rms(total) = 0.15390E+01 rms(broyden)= 0.15364E+01
rms(prec ) = 0.17069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6416
1.5749 0.5990 0.5990 0.2176 0.2176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19011.14235755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 441.08776934
PAW double counting = 14462.61369111 -14316.25375058
entropy T*S EENTRO = 0.00583147
eigenvalues EBANDS = -2245.91465647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -314.33469509 eV
energy without entropy = -314.34052656 energy(sigma->0) = -314.33663891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.5442129E+00 (-0.4102179E+01)
number of electron 184.0000061 magnetization
augmentation part 5.0721063 magnetization
Broyden mixing:
rms(total) = 0.14210E+01 rms(broyden)= 0.14186E+01
rms(prec ) = 0.15672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6440
1.7680 0.8539 0.5624 0.2907 0.1944 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19042.30939271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 442.39531010
PAW double counting = 15051.93034104 -14905.69232815
entropy T*S EENTRO = 0.01186387
eigenvalues EBANDS = -2215.39505390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -313.79048216 eV
energy without entropy = -313.80234602 energy(sigma->0) = -313.79443678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1502972E+01 (-0.1894672E+01)
number of electron 184.0000063 magnetization
augmentation part 4.9387689 magnetization
Broyden mixing:
rms(total) = 0.15417E+01 rms(broyden)= 0.15384E+01
rms(prec ) = 0.16942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6337
1.9201 0.9964 0.4679 0.4679 0.2448 0.1696 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19058.99626066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.33698996
PAW double counting = 15493.05128943 -15346.86428393
entropy T*S EENTRO = -0.12563502
eigenvalues EBANDS = -2197.95838762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -312.28751026 eV
energy without entropy = -312.16187524 energy(sigma->0) = -312.24563192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1477230E+01 (-0.4830594E+00)
number of electron 184.0000056 magnetization
augmentation part 4.9686430 magnetization
Broyden mixing:
rms(total) = 0.78895E+00 rms(broyden)= 0.78640E+00
rms(prec ) = 0.86712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6332
1.9950 1.0778 0.5376 0.5376 0.3650 0.1901 0.1901 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19069.49423531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.83553064
PAW double counting = 15755.89277708 -15609.68007548
entropy T*S EENTRO = -0.06593854
eigenvalues EBANDS = -2186.56711583
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.81027986 eV
energy without entropy = -310.74434132 energy(sigma->0) = -310.78830034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5659321E-01 (-0.8700347E-01)
number of electron 184.0000076 magnetization
augmentation part 5.2366740 magnetization
Broyden mixing:
rms(total) = 0.82271E+00 rms(broyden)= 0.82071E+00
rms(prec ) = 0.92258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6059
2.0101 1.0475 0.7571 0.4832 0.3679 0.2212 0.2041 0.2041 0.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19070.92654815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.11477323
PAW double counting = 15867.62705872 -15721.34051427
entropy T*S EENTRO = -0.00447284
eigenvalues EBANDS = -2185.49276092
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.75368665 eV
energy without entropy = -310.74921381 energy(sigma->0) = -310.75219570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6714670E-02 (-0.6156635E+00)
number of electron 184.0000053 magnetization
augmentation part 4.9252085 magnetization
Broyden mixing:
rms(total) = 0.10626E+01 rms(broyden)= 0.10607E+01
rms(prec ) = 0.11852E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6318
2.0903 1.3787 0.6989 0.6989 0.3794 0.3794 0.1913 0.1913 0.1807 0.1292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19079.74180470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.16472812
PAW double counting = 15923.75744669 -15777.44863703
entropy T*S EENTRO = -0.03546410
eigenvalues EBANDS = -2176.72544788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.76040132 eV
energy without entropy = -310.72493722 energy(sigma->0) = -310.74857995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.6886879E-01 (-0.4759620E+00)
number of electron 184.0000076 magnetization
augmentation part 5.2169331 magnetization
Broyden mixing:
rms(total) = 0.91318E+00 rms(broyden)= 0.91026E+00
rms(prec ) = 0.10112E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6019
2.1260 1.3476 0.7336 0.7336 0.3927 0.3927 0.2313 0.1888 0.1888 0.1760
0.1095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19082.83672960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.24451722
PAW double counting = 15963.72403878 -15817.34999029
entropy T*S EENTRO = -0.12201843
eigenvalues EBANDS = -2173.62012780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.69153253 eV
energy without entropy = -310.56951410 energy(sigma->0) = -310.65085972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1912775E+00 (-0.7990113E-01)
number of electron 184.0000076 magnetization
augmentation part 5.2218785 magnetization
Broyden mixing:
rms(total) = 0.66478E+00 rms(broyden)= 0.66444E+00
rms(prec ) = 0.74069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6026
2.2233 1.3357 0.7028 0.7028 0.5141 0.5141 0.4023 0.2112 0.1829 0.1829
0.1416 0.1173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19087.34255761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.32184816
PAW double counting = 15982.67735685 -15836.30755088
entropy T*S EENTRO = -0.12760625
eigenvalues EBANDS = -2168.99052290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.50025505 eV
energy without entropy = -310.37264880 energy(sigma->0) = -310.45771964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.3283075E-01 (-0.2241836E+00)
number of electron 184.0000058 magnetization
augmentation part 4.9701490 magnetization
Broyden mixing:
rms(total) = 0.53586E+00 rms(broyden)= 0.53386E+00
rms(prec ) = 0.59178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6112
2.2177 1.5530 1.0083 0.6407 0.6407 0.3912 0.3912 0.2919 0.1967 0.1804
0.1804 0.1264 0.1264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19094.00937708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.50216732
PAW double counting = 16018.49153618 -15872.12345596
entropy T*S EENTRO = -0.15711295
eigenvalues EBANDS = -2162.43995939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.46742430 eV
energy without entropy = -310.31031135 energy(sigma->0) = -310.41505332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.7054348E-01 (-0.2228653E-01)
number of electron 184.0000063 magnetization
augmentation part 5.0595259 magnetization
Broyden mixing:
rms(total) = 0.25178E+00 rms(broyden)= 0.25125E+00
rms(prec ) = 0.28219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6413
2.1683 1.9345 1.0771 0.7033 0.7033 0.4686 0.4082 0.4082 0.2948 0.1813
0.1813 0.1927 0.1331 0.1230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19097.39271202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.52230753
PAW double counting = 16008.55197586 -15862.16472140
entropy T*S EENTRO = -0.16867915
eigenvalues EBANDS = -2159.01382923
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.39688082 eV
energy without entropy = -310.22820167 energy(sigma->0) = -310.34065444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7219011E-02 (-0.1378656E-01)
number of electron 184.0000064 magnetization
augmentation part 5.0328058 magnetization
Broyden mixing:
rms(total) = 0.23261E+00 rms(broyden)= 0.23217E+00
rms(prec ) = 0.25948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6308
2.1381 2.1381 1.0331 0.7987 0.6474 0.6474 0.3954 0.3954 0.2886 0.1823
0.1823 0.1958 0.1611 0.1345 0.1234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19102.73440652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.59934152
PAW double counting = 15996.91065242 -15850.50518289
entropy T*S EENTRO = -0.18353626
eigenvalues EBANDS = -2153.75974568
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.40409983 eV
energy without entropy = -310.22056357 energy(sigma->0) = -310.34292108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1165010E-01 (-0.1065099E-01)
number of electron 184.0000068 magnetization
augmentation part 5.1492504 magnetization
Broyden mixing:
rms(total) = 0.34789E+00 rms(broyden)= 0.34667E+00
rms(prec ) = 0.38154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6542
2.3368 2.3368 1.0293 1.0293 0.6476 0.6476 0.4191 0.4191 0.4078 0.2791
0.1815 0.1815 0.1904 0.1329 0.1229 0.1061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19104.82629463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.59172235
PAW double counting = 15985.61988835 -15839.20459434
entropy T*S EENTRO = -0.15347388
eigenvalues EBANDS = -2151.71177538
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.41574994 eV
energy without entropy = -310.26227606 energy(sigma->0) = -310.36459198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.1398625E-01 (-0.4412260E-02)
number of electron 184.0000066 magnetization
augmentation part 5.0921486 magnetization
Broyden mixing:
rms(total) = 0.11082E+00 rms(broyden)= 0.11009E+00
rms(prec ) = 0.12526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6438
2.3678 2.3678 1.0820 1.0820 0.6435 0.6435 0.4099 0.4099 0.3904 0.3210
0.3064 0.1815 0.1815 0.1917 0.1332 0.1223 0.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19109.53269195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.64732224
PAW double counting = 15976.26790786 -15829.84482140
entropy T*S EENTRO = -0.18394409
eigenvalues EBANDS = -2147.02431392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.40176368 eV
energy without entropy = -310.21781959 energy(sigma->0) = -310.34044898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1059841E-01 (-0.3401535E-02)
number of electron 184.0000067 magnetization
augmentation part 5.1152296 magnetization
Broyden mixing:
rms(total) = 0.92015E-01 rms(broyden)= 0.91819E-01
rms(prec ) = 0.10283E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6690
2.4642 2.4642 1.1615 1.1615 0.7039 0.7039 0.5084 0.5084 0.3924 0.3924
0.3767 0.2840 0.1815 0.1815 0.1910 0.1333 0.1222 0.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19111.22283851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.65806892
PAW double counting = 15972.02465644 -15825.59780870
entropy T*S EENTRO = -0.18008643
eigenvalues EBANDS = -2145.36313140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.41236209 eV
energy without entropy = -310.23227566 energy(sigma->0) = -310.35233328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1557033E-01 (-0.6459308E-02)
number of electron 184.0000065 magnetization
augmentation part 5.0700887 magnetization
Broyden mixing:
rms(total) = 0.14642E+00 rms(broyden)= 0.14606E+00
rms(prec ) = 0.16508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7186
2.9486 2.5033 1.3920 1.3920 0.7767 0.7767 0.5580 0.5580 0.4067 0.4067
0.4455 0.2895 0.2794 0.1815 0.1815 0.1911 0.1333 0.1222 0.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19115.93947493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.69825179
PAW double counting = 15968.44357541 -15822.01344395
entropy T*S EENTRO = -0.19121087
eigenvalues EBANDS = -2140.69440743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.42793242 eV
energy without entropy = -310.23672155 energy(sigma->0) = -310.36419546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1266811E-01 (-0.9536448E-02)
number of electron 184.0000068 magnetization
augmentation part 5.1248345 magnetization
Broyden mixing:
rms(total) = 0.16244E+00 rms(broyden)= 0.16198E+00
rms(prec ) = 0.18087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7556
3.4076 2.4183 1.8868 1.2369 0.8170 0.8170 0.6181 0.6181 0.5775 0.4088
0.4088 0.4450 0.2843 0.2469 0.1815 0.1815 0.1911 0.1333 0.1222 0.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19120.72692251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.73806586
PAW double counting = 15960.43718197 -15813.99704714
entropy T*S EENTRO = -0.16761817
eigenvalues EBANDS = -2135.99303812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.44060053 eV
energy without entropy = -310.27298235 energy(sigma->0) = -310.38472780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5627840E-02 (-0.3142606E-02)
number of electron 184.0000066 magnetization
augmentation part 5.0947968 magnetization
Broyden mixing:
rms(total) = 0.21918E-01 rms(broyden)= 0.21538E-01
rms(prec ) = 0.24495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7880
4.0125 2.2821 2.2048 1.0769 1.0769 0.8215 0.6569 0.6569 0.5351 0.5351
0.4086 0.4086 0.4179 0.2841 0.2484 0.1815 0.1815 0.1911 0.1333 0.1222
0.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19124.90342886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.76961005
PAW double counting = 15961.21788502 -15814.77718718
entropy T*S EENTRO = -0.18198085
eigenvalues EBANDS = -2131.83990413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.44622836 eV
energy without entropy = -310.26424752 energy(sigma->0) = -310.38556808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.9226595E-02 (-0.1954806E-03)
number of electron 184.0000066 magnetization
augmentation part 5.0853889 magnetization
Broyden mixing:
rms(total) = 0.26584E-01 rms(broyden)= 0.26438E-01
rms(prec ) = 0.29797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8274
4.5998 2.2846 2.2846 1.1363 1.1363 1.0688 0.7280 0.7280 0.5492 0.5492
0.4093 0.4093 0.4326 0.4326 0.2844 0.2485 0.1815 0.1815 0.1911 0.1333
0.1222 0.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19127.40559716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.78544718
PAW double counting = 15961.53539225 -15815.09367932
entropy T*S EENTRO = -0.18308980
eigenvalues EBANDS = -2129.36270570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.45545496 eV
energy without entropy = -310.27236516 energy(sigma->0) = -310.39442503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6784149E-02 (-0.6287305E-04)
number of electron 184.0000066 magnetization
augmentation part 5.0875141 magnetization
Broyden mixing:
rms(total) = 0.20108E-01 rms(broyden)= 0.20104E-01
rms(prec ) = 0.22778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9057
5.5131 2.3835 2.3835 1.7164 1.2480 0.9310 0.9310 0.6705 0.6705 0.6244
0.6244 0.4094 0.4094 0.4484 0.4141 0.2843 0.2484 0.1815 0.1815 0.1911
0.1333 0.1222 0.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19129.19463627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.78905251
PAW double counting = 15961.57275120 -15815.12936912
entropy T*S EENTRO = -0.18279403
eigenvalues EBANDS = -2127.58602098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.46223911 eV
energy without entropy = -310.27944508 energy(sigma->0) = -310.40130777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6880691E-02 (-0.9245274E-04)
number of electron 184.0000066 magnetization
augmentation part 5.0829147 magnetization
Broyden mixing:
rms(total) = 0.30996E-01 rms(broyden)= 0.30919E-01
rms(prec ) = 0.34330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9582
6.1716 2.8202 2.2217 2.0808 1.1567 1.1567 0.8548 0.8548 0.6754 0.6754
0.5992 0.5992 0.4094 0.4094 0.4470 0.4113 0.2843 0.2485 0.1815 0.1815
0.1911 0.1333 0.1222 0.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19130.78879525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.78908719
PAW double counting = 15963.35154300 -15816.90701206
entropy T*S EENTRO = -0.18502698
eigenvalues EBANDS = -2125.99769329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.46911980 eV
energy without entropy = -310.28409282 energy(sigma->0) = -310.40744414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3226499E-02 (-0.2123101E-03)
number of electron 184.0000066 magnetization
augmentation part 5.0937522 magnetization
Broyden mixing:
rms(total) = 0.20713E-01 rms(broyden)= 0.20614E-01
rms(prec ) = 0.22984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9674
6.5357 2.8906 2.3131 2.0863 1.1398 1.1398 0.8866 0.8866 0.8521 0.6738
0.6101 0.6101 0.4093 0.4093 0.4651 0.4120 0.4120 0.2843 0.2485 0.1815
0.1815 0.1911 0.1333 0.1222 0.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19131.27593637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.78324486
PAW double counting = 15963.53700770 -15817.09173808
entropy T*S EENTRO = -0.18179463
eigenvalues EBANDS = -2125.51190737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.47234630 eV
energy without entropy = -310.29055167 energy(sigma->0) = -310.41174809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1535789E-02 (-0.4715529E-04)
number of electron 184.0000066 magnetization
augmentation part 5.0861706 magnetization
Broyden mixing:
rms(total) = 0.10805E-01 rms(broyden)= 0.10761E-01
rms(prec ) = 0.12053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0109
7.0790 3.1043 2.2700 2.2700 1.3696 1.3696 0.9891 0.9891 0.8131 0.6511
0.6511 0.5995 0.5995 0.4093 0.4093 0.4214 0.4214 0.4137 0.2843 0.2485
0.1815 0.1815 0.1911 0.1333 0.1222 0.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19131.51460805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.78335650
PAW double counting = 15964.15922084 -15817.71424656
entropy T*S EENTRO = -0.18311664
eigenvalues EBANDS = -2125.27326575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.47388209 eV
energy without entropy = -310.29076544 energy(sigma->0) = -310.41284321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1602835E-02 (-0.1901595E-04)
number of electron 184.0000066 magnetization
augmentation part 5.0889331 magnetization
Broyden mixing:
rms(total) = 0.30900E-02 rms(broyden)= 0.30685E-02
rms(prec ) = 0.34510E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0456
7.3600 3.6080 2.2368 2.2368 1.6952 1.1885 1.1885 0.9498 0.9498 0.7241
0.7241 0.6614 0.5968 0.5968 0.4093 0.4093 0.4327 0.4193 0.3901 0.2843
0.2485 0.1815 0.1815 0.1911 0.1333 0.1222 0.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19131.66726466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.77979455
PAW double counting = 15964.03545316 -15817.59035464
entropy T*S EENTRO = -0.18316571
eigenvalues EBANDS = -2125.11872520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.47548492 eV
energy without entropy = -310.29231922 energy(sigma->0) = -310.41442969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1231082E-02 (-0.8816775E-05)
number of electron 184.0000066 magnetization
augmentation part 5.0882586 magnetization
Broyden mixing:
rms(total) = 0.46598E-02 rms(broyden)= 0.46469E-02
rms(prec ) = 0.52280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0991
7.8785 4.0880 2.4328 2.4328 1.9282 1.1923 1.1923 1.0102 1.0102 0.8219
0.7034 0.7034 0.6630 0.6025 0.6025 0.4093 0.4093 0.4381 0.4168 0.3848
0.2843 0.2485 0.1815 0.1815 0.1911 0.1333 0.1222 0.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19131.76372204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.77803217
PAW double counting = 15964.23970926 -15817.79478044
entropy T*S EENTRO = -0.18298607
eigenvalues EBANDS = -2125.02174648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.47671601 eV
energy without entropy = -310.29372994 energy(sigma->0) = -310.41572065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7238148E-03 (-0.4492446E-05)
number of electron 184.0000066 magnetization
augmentation part 5.0894255 magnetization
Broyden mixing:
rms(total) = 0.45506E-02 rms(broyden)= 0.45433E-02
rms(prec ) = 0.50081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1428
8.2239 4.5695 2.5211 2.5211 1.9136 1.3197 1.3197 1.1246 0.9816 0.9816
0.8226 0.7684 0.6792 0.6792 0.6020 0.6020 0.4093 0.4093 0.4361 0.4180
0.3858 0.2843 0.2485 0.1815 0.1815 0.1911 0.1333 0.1222 0.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19131.80274361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.77626258
PAW double counting = 15963.95423829 -15817.50927840
entropy T*S EENTRO = -0.18273932
eigenvalues EBANDS = -2124.98195695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.47743982 eV
energy without entropy = -310.29470050 energy(sigma->0) = -310.41652671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3300975E-03 (-0.3642697E-05)
number of electron 184.0000066 magnetization
augmentation part 5.0884321 magnetization
Broyden mixing:
rms(total) = 0.26946E-02 rms(broyden)= 0.26700E-02
rms(prec ) = 0.29494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1810
8.4134 5.0460 2.7487 2.4995 2.0076 1.3755 1.3299 1.3299 1.0246 1.0246
0.9290 0.9290 0.7003 0.6775 0.6775 0.6030 0.6030 0.4093 0.4093 0.4358
0.4181 0.3853 0.2843 0.2485 0.1815 0.1815 0.1911 0.1333 0.1222 0.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19131.81214892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.77583095
PAW double counting = 15963.89206081 -15817.44717986
entropy T*S EENTRO = -0.18302892
eigenvalues EBANDS = -2124.97208157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.47776992 eV
energy without entropy = -310.29474100 energy(sigma->0) = -310.41676028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1959193E-03 (-0.1378595E-05)
number of electron 184.0000066 magnetization
augmentation part 5.0886944 magnetization
Broyden mixing:
rms(total) = 0.98499E-03 rms(broyden)= 0.98418E-03
rms(prec ) = 0.10938E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2240
8.5794 5.5237 2.9545 2.5755 2.0572 2.0572 1.2729 1.2729 1.0080 1.0080
1.0127 1.0127 0.7790 0.7790 0.6662 0.6662 0.6031 0.6031 0.4093 0.4093
0.4359 0.4181 0.3852 0.2843 0.2485 0.1815 0.1815 0.1911 0.1333 0.1222
0.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19131.79841394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.77505746
PAW double counting = 15963.87716255 -15817.43234219
entropy T*S EENTRO = -0.18298952
eigenvalues EBANDS = -2124.98521777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.47796584 eV
energy without entropy = -310.29497631 energy(sigma->0) = -310.41696933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1060463E-03 (-0.7199873E-06)
number of electron 184.0000066 magnetization
augmentation part 5.0890436 magnetization
Broyden mixing:
rms(total) = 0.11781E-02 rms(broyden)= 0.11760E-02
rms(prec ) = 0.13081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2530
8.7300 5.9691 3.3799 2.4111 2.4111 1.6976 1.3282 1.3282 1.1538 1.1538
0.9627 0.9627 0.9855 0.7851 0.7851 0.6672 0.6672 0.6031 0.6031 0.4093
0.4093 0.4359 0.4181 0.3852 0.2843 0.2485 0.1815 0.1815 0.1911 0.1333
0.1222 0.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19131.78744353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.77452572
PAW double counting = 15963.82572837 -15817.38089109
entropy T*S EENTRO = -0.18293261
eigenvalues EBANDS = -2124.99583633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.47807188 eV
energy without entropy = -310.29513927 energy(sigma->0) = -310.41709435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4726104E-04 (-0.5582196E-06)
number of electron 184.0000066 magnetization
augmentation part 5.0888107 magnetization
Broyden mixing:
rms(total) = 0.66992E-03 rms(broyden)= 0.66805E-03
rms(prec ) = 0.75078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
8.8114 6.3747 3.6853 2.5768 2.2373 2.0809 1.6171 1.3002 1.3002 1.1045
1.1045 0.9983 0.9983 0.8261 0.8261 0.6842 0.6648 0.6648 0.6032 0.6032
0.4093 0.4093 0.4359 0.4181 0.3852 0.2843 0.2485 0.1815 0.1815 0.1911
0.1333 0.1222 0.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19131.78650846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.77442386
PAW double counting = 15963.84644824 -15817.40162984
entropy T*S EENTRO = -0.18297442
eigenvalues EBANDS = -2124.99665610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.47811914 eV
energy without entropy = -310.29514472 energy(sigma->0) = -310.41712767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2743535E-04 (-0.2299815E-06)
number of electron 184.0000066 magnetization
augmentation part 5.0889996 magnetization
Broyden mixing:
rms(total) = 0.35463E-03 rms(broyden)= 0.35146E-03
rms(prec ) = 0.38880E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3162
8.9699 6.5927 4.0172 2.5386 2.5386 2.0844 1.8618 1.2730 1.2730 1.2047
1.0115 1.0115 1.0080 1.0080 0.8135 0.8135 0.6856 0.6648 0.6648 0.6031
0.6031 0.4093 0.4093 0.4359 0.4181 0.3852 0.2843 0.2485 0.1815 0.1815
0.1911 0.1333 0.1222 0.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19131.78420524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.77435061
PAW double counting = 15963.83488592 -15817.39006574
entropy T*S EENTRO = -0.18289962
eigenvalues EBANDS = -2124.99899010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.47814658 eV
energy without entropy = -310.29524696 energy(sigma->0) = -310.41718004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1291809E-04 (-0.9755711E-07)
number of electron 184.0000066 magnetization
augmentation part 5.0889380 magnetization
Broyden mixing:
rms(total) = 0.24008E-03 rms(broyden)= 0.23996E-03
rms(prec ) = 0.26816E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3452
9.0453 6.8290 4.2732 2.6620 2.5571 1.9971 1.9971 1.4183 1.4183 1.3072
1.3072 0.9883 0.9883 0.9617 0.9617 0.8193 0.8193 0.6843 0.6647 0.6647
0.6032 0.6032 0.4093 0.4093 0.4359 0.4181 0.3852 0.2843 0.2485 0.1815
0.1815 0.1911 0.1333 0.1222 0.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19131.78362526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.77433637
PAW double counting = 15963.84439923 -15817.39958209
entropy T*S EENTRO = -0.18292768
eigenvalues EBANDS = -2124.99953765
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.47815950 eV
energy without entropy = -310.29523182 energy(sigma->0) = -310.41718360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7568577E-05 (-0.5443585E-07)
number of electron 184.0000066 magnetization
augmentation part 5.0889380 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12860.02707199
-Hartree energ DENC = -19131.78249110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.77432094
PAW double counting = 15963.85235393 -15817.40753676
entropy T*S EENTRO = -0.18290170
eigenvalues EBANDS = -2125.00068996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -310.47816707 eV
energy without entropy = -310.29526537 energy(sigma->0) = -310.41719983
--------------------------------------------------------------------------------------------------------
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 -58.3100 2 -57.7259 3 -58.1620 4 -59.5072 5 -60.3494
6 -59.5034 7 -93.5305 8 -94.0888 9 -94.9026 10 -95.7664
11 -94.1075 12 -94.9806 13 -95.2757 14 -95.2508 15 -92.9126
16 -94.2030 17 -79.3020 18 -78.8222 19 -80.4934 20 -80.2756
21 -78.5789 22 -82.0912 23 -82.3432 24 -79.5976 25 -73.6681
26 -73.5815 27 -73.4905 28 -73.8537 29 -73.9586 30 -73.0258
31 -42.0911 32 -41.9255 33 -42.4682 34 -41.6513 35 -41.4778
36 -42.1241 37 -41.5940 38 -41.5648 39 -41.5434 40 -45.9370
41 -45.2703 42 -40.7984 43 -41.0672 44 -39.9573 45 -41.8109
46 -39.8063 47 -40.9154 48 -43.9245 49 -44.3973 50 -44.5021
51 -40.0326 52 -40.7749 53 -49.8921 54 -42.1883 55 -43.9147
56 -39.9846 57 -39.5645 58 -44.1058 59 -43.5208 60 -44.6603
61 -45.1748 62 -41.9978 63 -40.8261 64 -41.6540 65 -38.9818
66 -39.1720 67 -41.9040 68 -40.0133 69 -43.6451 70 -43.9260
71 -43.7660 72 -43.8877
E-fermi : -4.6408 XC(G=0): -1.1566 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6551 2.00000
2 -25.8478 2.00000
3 -25.2385 2.00000
4 -24.6047 2.00000
5 -23.2015 2.00000
6 -23.0444 2.00000
7 -21.8527 2.00000
8 -21.4991 2.00000
9 -21.4212 2.00000
10 -21.2821 2.00000
11 -21.2456 2.00000
12 -20.3797 2.00000
13 -20.2964 2.00000
14 -19.5199 2.00000
15 -17.4220 2.00000
16 -16.8994 2.00000
17 -16.5411 2.00000
18 -16.3520 2.00000
19 -16.0168 2.00000
20 -14.8500 2.00000
21 -14.5190 2.00000
22 -14.2765 2.00000
23 -14.0682 2.00000
24 -13.7735 2.00000
25 -13.4310 2.00000
26 -13.2035 2.00000
27 -12.9207 2.00000
28 -12.7203 2.00000
29 -12.7177 2.00000
30 -12.6573 2.00000
31 -12.4638 2.00000
32 -12.3403 2.00000
33 -12.2345 2.00000
34 -12.1779 2.00000
35 -12.0172 2.00000
36 -11.9400 2.00000
37 -11.6295 2.00000
38 -11.4591 2.00000
39 -11.2546 2.00000
40 -10.8261 2.00000
41 -10.5343 2.00000
42 -10.3693 2.00000
43 -10.2893 2.00000
44 -10.2614 2.00000
45 -10.0655 2.00000
46 -10.0429 2.00000
47 -9.9878 2.00000
48 -9.7517 2.00000
49 -9.5322 2.00000
50 -9.5002 2.00000
51 -9.4538 2.00000
52 -9.4347 2.00000
53 -9.2556 2.00000
54 -9.0306 2.00000
55 -8.9688 2.00000
56 -8.8306 2.00000
57 -8.6198 2.00000
58 -8.5550 2.00000
59 -8.5389 2.00000
60 -8.3201 2.00000
61 -8.2440 2.00000
62 -8.0584 2.00000
63 -7.9530 2.00000
64 -7.8733 2.00000
65 -7.7714 2.00000
66 -7.7192 2.00000
67 -7.6724 2.00000
68 -7.6367 2.00000
69 -7.3856 2.00000
70 -7.2744 2.00000
71 -7.1899 2.00000
72 -7.0901 2.00000
73 -6.9664 2.00000
74 -6.8238 2.00000
75 -6.7529 2.00000
76 -6.6650 2.00000
77 -6.6094 2.00000
78 -6.2732 2.00000
79 -6.0905 2.00000
80 -6.0122 2.00000
81 -5.8590 2.00000
82 -5.8169 2.00000
83 -5.6947 2.00000
84 -5.5987 2.00000
85 -5.5150 2.00000
86 -5.3333 2.00001
87 -4.8532 2.06085
88 -4.8112 2.00454
89 -4.7558 1.81698
90 -4.7307 1.68264
91 -4.7052 1.51523
92 -4.6767 1.29855
93 -4.6473 1.05563
94 -4.5907 0.59048
95 -4.4611 -0.02223
96 -4.1410 -0.00233
97 -4.0602 -0.00032
98 -3.9719 -0.00002
99 -3.4123 -0.00000
100 -3.2305 -0.00000
101 -2.8831 -0.00000
102 -2.6770 -0.00000
103 -2.6072 -0.00000
104 -1.7173 -0.00000
105 -1.5654 -0.00000
106 -1.3123 -0.00000
107 -1.1719 -0.00000
108 -1.1148 -0.00000
109 -1.0855 -0.00000
110 -0.9675 -0.00000
111 -0.9083 -0.00000
112 -0.8178 -0.00000
113 -0.7958 -0.00000
114 -0.5177 -0.00000
115 -0.3146 -0.00000
116 -0.2311 -0.00000
117 -0.1804 -0.00000
118 -0.0956 -0.00000
119 -0.0087 -0.00000
120 0.0245 -0.00000
121 0.1026 -0.00000
122 0.1637 -0.00000
123 0.1847 -0.00000
124 0.2186 -0.00000
125 0.3160 -0.00000
126 0.3620 -0.00000
127 0.3950 -0.00000
128 0.4179 -0.00000
129 0.4847 -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
10.221 13.592 0.002 0.002 -0.003 -0.005 -0.008 0.008
13.592 18.074 0.002 0.003 -0.003 -0.006 -0.010 0.011
0.002 0.002 -4.357 0.002 -0.001 8.528 -0.003 0.002
0.002 0.003 0.002 -4.353 0.001 -0.003 8.522 -0.002
-0.003 -0.003 -0.001 0.001 -4.352 0.002 -0.002 8.519
-0.005 -0.006 8.528 -0.003 0.002 -18.830 0.006 -0.004
-0.008 -0.010 -0.003 8.522 -0.002 0.006 -18.819 0.003
0.008 0.011 0.002 -0.002 8.519 -0.004 0.003 -18.813
total augmentation occupancy for first ion, spin component: 1
6.824 -2.830 0.106 0.183 -0.155 0.016 0.026 -0.024
-2.830 1.208 -0.088 -0.143 0.126 -0.009 -0.014 0.014
0.106 -0.088 1.550 -0.001 0.004 0.132 -0.004 0.003
0.183 -0.143 -0.001 1.545 -0.024 -0.004 0.123 -0.005
-0.155 0.126 0.004 -0.024 1.519 0.003 -0.005 0.116
0.016 -0.009 0.132 -0.004 0.003 0.011 -0.001 0.000
0.026 -0.014 -0.004 0.123 -0.005 -0.001 0.010 -0.001
-0.024 0.014 0.003 -0.005 0.116 0.000 -0.001 0.009
------------------------ 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 4305.42305 3142.39384 5412.19779 199.41167 -414.83591 1283.59919
Hartree 6196.15815 5229.78633 7705.85807 262.58519 -373.63997 1225.92162
E(xc) -701.13798 -701.35443 -702.48505 0.33466 -1.17281 0.69494
Local -12473.76603-10337.88735-15115.52760 -477.95955 765.49533 -2505.42252
n-local 1.46806 -5.13415 -4.96366 -9.91505 14.20288 -4.29738
augment 1.03705 0.21432 3.90947 0.17415 1.10872 0.04831
Kinetic 2630.43556 2645.13342 2685.20454 17.17874 24.62182 -14.83307
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.6193891 -14.0852716 -3.0436831 -8.1901907 15.7800604 -14.2889160
in kB -4.9167954 -2.5074559 -0.5418356 -1.4580153 2.8091617 -2.5437086
external PRESSURE = -2.6553623 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
-----------------------------------------------------------------------------------------------
0.763E+02 -.267E+02 -.112E+03 -.735E+02 0.253E+02 0.109E+03 -.294E+01 0.207E+01 0.279E+01 0.160E-04 0.137E-04 0.409E-05
0.528E+02 0.175E+03 0.380E+02 -.518E+02 -.173E+03 -.380E+02 0.334E+00 -.158E+01 0.120E+01 0.247E-04 -.180E-04 -.313E-04
0.149E+03 0.104E+03 0.166E+02 -.148E+03 -.102E+03 -.162E+02 -.541E+00 -.345E+01 -.149E+00 0.616E-04 0.382E-04 -.209E-04
0.705E+02 -.771E+02 -.690E+02 -.739E+02 0.796E+02 0.708E+02 0.631E+01 -.549E+01 -.228E+01 0.251E-03 -.563E-03 0.118E-02
0.161E+02 -.560E+02 0.948E+02 -.246E+02 0.451E+02 -.980E+02 0.889E+01 0.106E+02 0.341E+01 -.281E-03 0.507E-03 0.529E-03
0.365E+02 -.195E+03 -.824E+02 -.406E+02 0.203E+03 0.907E+02 -.584E-01 0.355E+00 -.181E+01 -.361E-03 -.371E-03 0.237E-03
0.600E+02 0.311E+02 -.238E+02 -.615E+02 -.343E+02 0.199E+02 0.468E+01 0.500E+01 0.421E+01 0.106E-04 0.626E-05 0.407E-05
0.102E+03 0.134E+02 -.419E+02 -.104E+03 -.175E+02 0.421E+02 0.146E+00 0.449E+01 -.191E+01 0.409E-04 -.147E-04 -.983E-05
-.137E+01 -.112E+03 0.213E+02 -.398E+00 0.119E+03 -.275E+02 0.247E+00 -.835E+01 0.575E+01 0.150E-03 0.143E-03 0.101E-03
0.537E+02 0.139E+00 -.399E+02 -.525E+02 -.196E+01 0.441E+02 -.145E+01 0.291E+01 -.564E+01 0.592E-04 0.350E-03 0.435E-03
0.258E+02 0.154E+03 -.469E+02 -.264E+02 -.155E+03 0.472E+02 -.216E+00 0.703E+00 -.333E+01 0.540E-04 0.150E-03 -.229E-04
0.937E+02 -.997E+02 0.929E+02 -.907E+02 0.103E+03 -.975E+02 -.214E+02 0.547E+01 0.104E+02 -.118E-02 0.351E-03 0.269E-02
-.358E+02 -.885E+02 0.112E+02 0.329E+02 0.924E+02 0.292E+00 0.131E+02 -.199E+02 -.152E+02 -.475E-03 -.639E-04 0.107E-02
-.230E+03 0.711E+01 0.321E+02 0.233E+03 -.136E+02 -.336E+02 0.195E+00 0.113E+02 -.830E+00 -.147E-03 0.280E-03 0.182E-02
0.459E+02 0.145E+03 0.148E+03 -.495E+02 -.144E+03 -.143E+03 -.519E+01 -.121E+02 -.224E+02 -.115E-03 -.175E-03 0.550E-03
0.847E+02 0.957E+02 -.991E+02 -.867E+02 -.993E+02 0.104E+03 -.482E+00 -.127E+01 -.810E+01 0.348E-03 0.715E-03 0.305E-03
-.907E+02 -.142E+03 0.197E+03 0.123E+03 0.157E+03 -.203E+03 -.355E+02 -.161E+02 0.496E+01 0.407E-06 -.147E-04 0.413E-04
-.555E+01 0.345E+02 -.289E+02 0.146E+02 -.488E+02 0.353E+02 -.944E+01 0.165E+02 -.655E+01 0.843E-04 0.418E-04 0.343E-04
0.508E+02 -.564E+02 0.237E+03 -.203E+02 0.329E+02 -.233E+03 -.281E+02 0.202E+02 0.411E+00 -.311E-05 -.443E-04 -.376E-04
0.205E+03 -.221E+03 -.237E+02 -.185E+03 0.248E+03 0.486E+01 -.171E+02 -.273E+02 0.177E+02 0.604E-04 -.407E-04 -.231E-05
-.139E+03 0.143E+02 0.196E+03 0.139E+03 -.199E+02 -.200E+03 0.838E+00 0.789E+01 0.560E+01 -.274E-03 -.637E-04 0.616E-03
0.952E+01 0.401E+02 -.313E+02 -.205E+02 -.675E+02 0.573E+02 0.108E+02 0.267E+02 -.265E+02 0.823E-03 0.112E-02 0.413E-02
-.118E+03 -.931E+02 0.201E+03 0.116E+03 0.687E+02 -.206E+03 0.230E+01 0.283E+02 0.380E+01 -.553E-03 0.250E-02 0.284E-02
-.290E+03 -.622E+02 -.110E+03 0.301E+03 0.444E+02 0.112E+03 -.134E+02 0.242E+02 -.266E+01 -.625E-03 -.689E-03 0.161E-02
-.233E+02 -.627E+02 -.508E+02 0.272E+02 0.798E+02 0.630E+02 -.658E+01 -.181E+02 -.133E+02 0.160E-03 0.311E-03 0.872E-04
0.140E+03 0.848E+00 -.190E+03 -.144E+03 -.249E+01 0.192E+03 0.552E+01 -.161E+00 -.299E+01 0.109E-03 0.146E-03 -.606E-04
-.172E+03 -.350E+02 -.159E+03 0.175E+03 0.329E+02 0.160E+03 -.458E+01 0.305E+01 -.185E+01 -.330E-04 0.107E-03 0.144E-02
-.362E+02 0.138E+03 -.447E+02 0.278E+02 -.134E+03 0.649E+02 0.119E+02 0.753E+01 -.217E+01 0.542E-05 0.312E-03 0.102E-02
-.662E+02 0.765E+02 -.236E+03 0.565E+02 -.784E+02 0.252E+03 0.149E+02 0.330E+01 -.124E+02 0.431E-03 0.123E-02 -.193E-03
-.824E+02 0.206E+03 0.111E+03 0.674E+02 -.212E+03 -.121E+03 0.166E+02 0.434E+01 0.881E+01 -.291E-04 -.281E-03 0.373E-03
0.424E+02 0.275E+02 -.686E+02 -.442E+02 -.300E+02 0.723E+02 0.194E+01 0.264E+01 -.394E+01 0.296E-05 0.856E-05 0.209E-05
0.106E+02 -.697E+02 -.426E+02 -.991E+01 0.736E+02 0.441E+02 -.388E+00 -.470E+01 -.157E+01 0.578E-05 0.725E-07 0.616E-05
0.380E+02 -.203E+02 0.696E+02 -.400E+02 0.210E+02 -.713E+02 0.454E+01 -.511E+00 0.303E+01 -.431E-05 -.355E-05 0.108E-05
0.234E+02 0.603E+02 -.509E+02 -.239E+02 -.625E+02 0.557E+02 0.444E+00 0.193E+01 -.495E+01 0.760E-05 0.218E-06 -.100E-04
-.392E+02 0.568E+02 0.357E+02 0.442E+02 -.587E+02 -.377E+02 -.496E+01 0.162E+01 0.190E+01 0.380E-05 -.699E-05 -.539E-05
0.497E+02 0.569E+02 0.418E+02 -.559E+02 -.596E+02 -.467E+02 0.468E+01 0.203E+01 0.370E+01 0.974E-05 -.354E-05 -.767E-05
0.684E+02 0.155E+02 0.442E+02 -.714E+02 -.150E+02 -.471E+02 0.369E+01 -.292E+00 0.347E+01 0.219E-04 0.109E-04 -.112E-04
0.518E+02 0.416E+02 -.452E+02 -.535E+02 -.432E+02 0.485E+02 0.201E+01 0.202E+01 -.405E+01 0.167E-04 0.120E-04 0.266E-05
-.102E-01 0.636E+02 0.275E+02 0.248E+01 -.664E+02 -.289E+02 -.320E+01 0.328E+01 0.170E+01 0.140E-04 0.755E-05 -.865E-05
0.570E+02 -.752E+02 0.949E+02 -.643E+02 0.850E+02 -.105E+03 0.499E+01 -.675E+01 0.688E+01 -.993E-06 -.521E-05 -.129E-04
0.113E+03 -.138E+02 -.501E+02 -.123E+03 0.126E+02 0.557E+02 0.854E+01 0.681E+00 -.446E+01 -.198E-05 -.599E-05 0.139E-04
-.804E+01 -.224E+02 0.417E+02 0.879E+01 0.227E+02 -.436E+02 -.619E+00 -.462E+00 0.287E+01 0.148E-04 0.226E-04 0.613E-04
0.205E+02 -.540E+02 -.186E+02 -.210E+02 0.552E+02 0.195E+02 0.154E+01 -.198E+01 -.116E+01 0.460E-04 0.218E-04 0.117E-04
0.156E+02 0.318E+02 -.679E+01 -.155E+02 -.315E+02 0.667E+01 -.615E-02 0.103E+00 0.546E-02 0.605E-05 0.429E-04 0.126E-04
-.122E+02 -.520E+02 0.713E+01 0.152E+02 0.562E+02 -.589E+01 -.306E+01 -.402E+01 -.142E+01 -.124E-03 0.210E-03 0.175E-03
0.757E+01 0.536E+02 0.577E+01 -.693E+01 -.530E+02 -.467E+01 0.848E+00 0.475E+00 0.136E+01 0.288E-05 0.111E-04 -.785E-05
-.101E+02 0.486E+02 -.185E+02 0.120E+02 -.507E+02 0.197E+02 -.239E+01 0.169E+01 -.331E+00 -.645E-05 0.641E-04 -.365E-05
0.803E+02 0.245E+01 -.125E+02 -.823E+02 -.174E+01 0.124E+02 0.489E+01 0.140E+00 0.212E+01 0.191E-05 0.215E-04 -.987E-05
-.287E+02 -.252E+02 -.728E+02 0.306E+02 0.280E+02 0.765E+02 -.479E+01 -.185E+01 -.340E+01 0.357E-04 0.369E-04 -.732E-05
-.171E+02 -.123E+02 0.444E+02 0.296E+02 0.126E+02 -.553E+02 -.405E+01 -.346E+00 0.357E+01 -.835E-03 0.182E-03 0.127E-02
-.218E+02 -.148E+01 -.135E+02 0.217E+02 0.150E+01 0.134E+02 -.504E-02 -.300E-01 -.106E-01 -.817E-04 0.534E-05 -.252E-03
0.583E-01 -.137E+02 -.596E+02 -.158E-01 0.135E+02 0.591E+02 -.667E+00 0.807E+00 -.194E+01 0.454E-03 -.541E-03 0.668E-04
-.404E+02 -.429E+02 0.430E+02 0.552E+02 0.382E+02 -.415E+02 -.446E+01 -.283E+01 0.250E+01 -.942E-04 -.686E-05 0.104E-02
-.398E+02 0.318E+01 0.448E+02 0.392E+02 -.482E+01 -.454E+02 -.334E+00 0.440E+00 0.457E+00 0.215E-03 0.132E-02 0.830E-03
-.240E+02 0.626E+02 0.321E+02 0.264E+02 -.664E+02 -.354E+02 -.196E+01 0.505E+01 0.240E+01 0.898E-05 0.606E-04 0.248E-04
0.151E+00 -.166E+02 0.249E+02 0.239E+00 0.164E+02 -.243E+02 0.288E-01 -.189E-01 0.108E+00 -.232E-04 0.247E-04 0.637E-04
0.154E+02 -.309E+02 0.743E+01 -.153E+02 0.308E+02 -.738E+01 0.709E-01 -.572E-01 0.236E-01 -.403E-04 -.128E-04 0.955E-04
-.563E+01 -.858E+02 0.184E+02 0.583E+01 0.935E+02 -.215E+02 -.106E+01 -.536E+01 0.292E+01 -.837E-04 -.632E-04 0.560E-04
-.653E+01 -.326E+02 -.749E+02 0.719E+01 0.325E+02 0.795E+02 -.850E+00 0.251E+00 -.529E+01 -.326E-04 -.125E-03 0.211E-04
0.604E+02 -.160E+02 -.491E+00 -.684E+02 0.133E+02 -.149E+00 0.492E+01 0.356E+01 0.995E+00 -.138E-03 -.800E-04 0.382E-04
-.484E+02 -.906E+02 0.448E+02 0.498E+02 0.919E+02 -.462E+02 -.197E+01 -.461E+01 0.115E+01 -.476E-04 0.252E-03 0.235E-03
-.457E+02 -.636E+02 -.177E+02 0.455E+02 0.601E+02 0.176E+02 -.444E+00 -.150E+01 -.278E+00 -.601E-04 -.524E-04 0.114E-03
-.517E+02 0.683E+01 0.381E+02 0.514E+02 -.670E+01 -.389E+02 -.116E+01 -.557E+00 0.212E+01 0.324E-04 -.431E-03 0.567E-03
-.714E+02 0.989E+01 -.160E+02 0.736E+02 -.960E+01 0.182E+02 -.279E+01 -.438E+00 -.144E+01 -.105E-03 0.191E-03 0.356E-03
0.419E+02 0.453E+02 0.609E+01 -.441E+02 -.467E+02 -.582E+01 0.250E+01 0.795E+00 -.670E+00 0.241E-05 0.797E-05 0.610E-04
0.114E+02 0.639E+01 0.546E+02 -.113E+02 -.596E+01 -.554E+02 0.795E+00 -.115E+01 0.188E+01 -.132E-03 -.173E-03 0.131E-03
0.430E+02 0.480E+01 -.229E+02 -.464E+02 -.213E+01 0.222E+02 0.271E+01 -.178E+01 0.108E+01 0.109E-03 0.160E-03 0.857E-04
0.172E+02 0.601E+02 -.271E+02 -.180E+02 -.617E+02 0.274E+02 0.670E+00 0.267E+01 -.142E+00 0.548E-04 0.755E-04 0.496E-04
-.418E+02 -.478E+02 -.506E+02 0.436E+02 0.520E+02 0.516E+02 -.241E+01 -.560E+01 -.981E+00 0.121E-03 0.404E-03 -.153E-03
-.679E+02 0.618E+02 -.386E+02 0.701E+02 -.639E+02 0.393E+02 -.413E+01 0.377E+01 -.577E+00 0.400E-04 0.169E-03 -.498E-05
-.733E+02 0.141E+02 0.650E+02 0.788E+02 -.126E+02 -.701E+02 -.530E+01 -.149E+01 0.482E+01 0.648E-05 -.985E-04 0.629E-04
-.423E+02 0.805E+02 -.401E+02 0.449E+02 -.860E+02 0.454E+02 -.238E+01 0.480E+01 -.508E+01 0.101E-04 -.183E-04 0.701E-04
-----------------------------------------------------------------------------------------------
0.539E+02 -.635E+02 0.516E+02 0.355E-13 0.568E-13 -.171E-12 -.539E+02 0.635E+02 -.516E+02 -.196E-02 0.768E-02 0.258E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.01734 10.55201 4.59204 -0.150039 0.628993 0.359472
7.52648 8.00305 3.69385 1.338413 0.375679 1.172404
3.59930 9.15893 3.03321 0.328831 -0.727251 0.260152
17.45022 12.97071 7.67785 2.937732 -3.035184 -0.529245
13.85952 11.67602 4.65929 0.368794 -0.328054 0.205100
18.17066 15.59003 7.74283 -4.135778 8.923588 6.512899
7.67794 9.81256 3.93962 3.194463 1.828282 0.376348
4.63606 10.74078 3.32801 -1.591488 0.427859 -1.642400
10.91416 11.03769 5.29163 -1.518782 -1.879807 -0.417851
14.79287 9.96008 7.10921 -0.260696 1.087872 -1.371125
10.98451 8.67372 7.17585 -0.761655 -0.333411 -3.096469
17.10194 11.30996 6.07392 -18.409957 9.213219 5.765742
18.90156 14.53757 6.94659 10.205116 -16.013113 -3.732186
19.20729 8.20023 6.87947 3.827059 4.777496 -2.281260
17.78963 6.37604 5.96753 -8.782896 -10.406663 -17.554492
17.28112 7.50674 8.78659 -2.548391 -4.879682 -3.210512
8.11260 10.85937 2.65223 -3.186050 -1.080830 -0.672746
9.26962 9.69681 4.88043 -0.398572 2.215227 -0.125483
5.33036 11.09464 1.78803 2.384474 -3.274740 4.230671
3.54385 12.06426 3.51529 3.358597 -0.544014 -1.073097
19.52243 11.10787 3.60193 0.339702 2.285555 1.433618
17.59234 9.76139 7.06283 -0.098000 -0.672094 -0.556716
19.54125 13.96690 5.39088 0.097491 3.842737 -1.251460
20.80808 14.06161 7.64721 -2.153838 6.358828 -0.129336
12.29219 10.04666 6.58325 -2.679662 -1.007093 -1.045859
9.89708 9.50963 8.22614 0.589982 -1.806924 -1.643526
19.20750 10.97781 8.65538 -0.925381 0.997525 -0.358833
17.99789 7.16406 7.08653 3.413513 11.084888 17.982523
18.24575 7.74980 10.03383 5.207576 1.435554 2.874164
18.74639 5.15857 5.40838 1.631558 -1.092626 -0.545240
5.58566 9.97221 5.44236 0.194297 0.158275 -0.263637
6.10644 11.62294 4.94460 0.313450 -0.737403 -0.102992
7.19226 10.93226 2.08514 2.478682 0.197712 1.314574
7.41932 7.61180 4.71954 -0.063242 -0.246417 -0.134993
8.49868 7.67756 3.31137 0.025303 -0.212746 -0.096602
6.74607 7.67547 3.08496 -1.531882 -0.692687 -1.157821
2.78295 9.24046 2.26142 0.678089 0.184670 0.545071
3.14491 8.70947 3.96782 0.387575 0.411673 -0.705051
4.35125 8.40043 2.64524 -0.730570 0.478472 0.294039
4.90402 11.65440 1.23150 -2.336340 3.015283 -2.860748
2.72977 11.97151 3.95067 -2.034165 -0.441778 1.185439
11.25951 11.29629 3.81081 0.129611 -0.115893 0.938547
10.10646 12.18000 6.00044 1.029035 -0.836512 -0.219577
14.05148 6.00735 7.59813 0.088507 0.412579 -0.115502
14.52295 12.54709 4.96300 -0.113577 0.234706 -0.182644
10.07862 7.96290 5.70335 1.486488 1.030637 2.457460
12.20205 7.80477 7.42543 -0.481545 -0.432304 0.829293
8.85680 9.52080 7.82522 2.919125 0.849203 2.102821
10.69590 9.86282 8.83473 -2.929515 0.920343 0.275406
18.00900 11.33953 5.30969 8.444376 -0.025896 -7.350241
21.33006 10.64850 12.22149 -0.056082 -0.012592 -0.085141
17.93132 12.36829 8.84966 -0.623769 0.567229 -2.480332
17.91673 10.53160 6.49518 10.266706 -7.555382 4.008589
19.90204 12.88951 4.48948 -0.996964 -1.201630 -0.146453
12.60998 9.12599 6.13726 0.414097 1.245653 -0.863732
12.48775 12.32520 2.04898 0.418338 -0.160423 0.714949
15.01883 14.83335 5.64848 0.160718 -0.224891 0.070762
18.33277 16.49790 7.24514 -0.861084 2.405447 -0.166751
18.35477 15.53746 8.83828 -0.185581 0.213782 -0.639546
17.37683 14.92606 7.46608 -3.153537 0.833962 0.354264
19.94086 14.97188 5.17780 -0.469577 -3.334385 -0.335820
21.05945 15.50961 7.82953 -0.626102 -5.048506 -0.445393
19.91916 8.50454 5.42077 -1.482331 -0.420536 1.369056
20.47822 8.34167 7.65343 -0.540434 -0.143382 0.760560
16.38705 5.84892 6.35718 0.314940 -0.552302 -0.404009
17.33996 7.23840 4.64840 0.868547 -0.717373 1.095737
16.17670 8.32139 8.39006 -0.750447 0.884898 0.385589
16.90284 5.99280 8.90976 -0.169482 1.086458 0.181017
18.67382 8.72144 10.18949 -0.578489 -1.371179 -0.027216
19.05566 7.01096 10.12251 -1.940991 1.680461 0.081394
19.49062 5.36921 4.75509 0.159700 -0.085383 -0.362072
19.08288 4.51580 6.10781 0.256003 -0.643663 0.246445
-----------------------------------------------------------------------------------
total drift: 0.003963 -0.010292 0.048407
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -310.4781670668 eV
energy without entropy= -310.2952653670 energy(sigma->0) = -310.41719983
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.670 1.449 0.013 2.132
2 0.679 1.540 0.019 2.237
3 0.666 1.453 0.015 2.134
4 0.760 1.025 0.004 1.788
5 0.836 0.943 0.007 1.785
6 0.709 1.683 0.023 2.415
7 0.670 0.871 0.250 1.790
8 0.666 0.889 0.268 1.823
9 0.709 0.730 0.087 1.526
10 0.958 0.435 0.014 1.407
11 0.697 0.869 0.172 1.738
12 0.808 0.971 0.175 1.955
13 0.745 0.912 0.285 1.942
14 0.716 0.900 0.196 1.812
15 0.731 1.219 0.470 2.420
16 0.705 1.009 0.249 1.963
17 1.260 2.851 0.009 4.120
18 1.268 2.754 0.003 4.024
19 1.238 2.987 0.011 4.236
20 1.242 2.951 0.011 4.204
21 1.316 2.551 0.000 3.867
22 1.299 2.777 0.013 4.089
23 1.273 2.806 0.008 4.087
24 1.307 2.613 0.003 3.923
25 1.031 1.947 0.011 2.988
26 0.938 2.184 0.010 3.131
27 1.125 1.613 0.000 2.738
28 1.029 2.383 0.013 3.425
29 0.979 2.203 0.013 3.196
30 0.978 2.260 0.016 3.254
31 0.157 0.002 0.000 0.159
32 0.153 0.002 0.000 0.155
33 0.126 0.004 0.000 0.130
34 0.161 0.002 0.000 0.163
35 0.161 0.002 0.000 0.164
36 0.174 0.003 0.000 0.177
37 0.156 0.002 0.000 0.158
38 0.156 0.002 0.000 0.158
39 0.155 0.002 0.000 0.157
40 0.179 0.008 0.001 0.188
41 0.168 0.007 0.001 0.176
42 0.135 0.001 0.000 0.136
43 0.137 0.001 0.000 0.138
44 0.102 0.000 0.000 0.102
45 0.157 0.002 0.000 0.159
46 0.114 0.000 0.000 0.115
47 0.144 0.001 0.000 0.145
48 0.126 0.003 0.000 0.129
49 0.141 0.004 0.000 0.145
50 0.189 0.002 0.000 0.190
51 0.101 0.000 0.000 0.101
52 0.109 0.001 0.000 0.111
53 0.189 0.007 0.000 0.196
54 0.080 0.001 0.000 0.081
55 0.151 0.004 0.000 0.155
56 0.099 0.000 0.000 0.099
57 0.105 0.000 0.000 0.105
58 0.168 0.003 0.000 0.171
59 0.149 0.002 0.000 0.152
60 0.162 0.004 0.000 0.166
61 0.125 0.003 0.000 0.128
62 0.097 0.001 0.000 0.098
63 0.130 0.000 0.000 0.130
64 0.145 0.001 0.000 0.146
65 0.148 0.001 0.000 0.149
66 0.138 0.000 0.000 0.139
67 0.157 0.001 0.000 0.158
68 0.144 0.001 0.000 0.145
69 0.144 0.003 0.000 0.147
70 0.140 0.003 0.000 0.143
71 0.161 0.004 0.000 0.166
72 0.164 0.004 0.000 0.169
--------------------------------------------------
tot 34.01 51.87 2.37 88.24
total amount of memory used by VASP MPI-rank0 563034. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8002. 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): 760.949
User time (sec): 676.786
System time (sec): 84.163
Elapsed time (sec): 763.875
Maximum memory used (kb): 1318928.
Average memory used (kb): N/A
Minor page faults: 431084
Major page faults: 0
Voluntary context switches: 14204