iterations/neb0_image06_iter47_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 07:59:31
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 0.217 0.527 0.329- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.269 0.396 0.281- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.139 0.455 0.230- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.642 0.483- 53 1.10 52 1.11 12 1.84 13 1.86
5 0.559 0.583 0.510- 55 1.11 57 1.13 56 1.13 12 1.83
6 0.593 0.776 0.482- 60 1.10 58 1.10 59 1.10 13 1.89
7 0.271 0.489 0.287- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.171 0.535 0.248- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.362 0.539 0.363- 42 1.48 43 1.50 18 1.65 25 1.75
10 0.445 0.471 0.348- 45 1.49 44 1.54 25 1.73 27 1.83
11 0.376 0.421 0.489- 47 1.50 46 1.50 26 1.73 25 1.76
12 0.610 0.578 0.444- 22 1.64 21 1.68 5 1.83 4 1.84
13 0.642 0.727 0.437- 24 1.66 23 1.68 4 1.86 6 1.89
14 0.634 0.422 0.432- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.569 0.321 0.362- 65 1.49 66 1.50 30 1.73 28 1.76
16 0.564 0.367 0.557- 67 1.48 68 1.50 29 1.72 28 1.77
17 0.283 0.520 0.188- 33 0.98 7 1.65
18 0.310 0.512 0.359- 7 1.65 9 1.65
19 0.195 0.562 0.155- 40 0.97 8 1.67
20 0.135 0.595 0.277- 41 0.98 8 1.66
21 0.597 0.586 0.335- 54 0.99 12 1.68
22 0.627 0.501 0.459- 14 1.64 12 1.64
23 0.638 0.715 0.327- 61 0.97 13 1.68
24 0.689 0.771 0.453- 62 0.96 13 1.66
25 0.395 0.473 0.403- 10 1.73 9 1.75 11 1.76
26 0.347 0.459 0.575- 48 1.01 49 1.02 11 1.73
27 0.453 0.561 0.332- 51 1.07 50 1.10 10 1.83
28 0.588 0.371 0.450- 14 1.74 15 1.76 16 1.77
29 0.599 0.386 0.642- 69 1.03 70 1.03 16 1.72
30 0.604 0.258 0.323- 71 1.01 72 1.02 15 1.73
31 0.206 0.498 0.387- 1 1.10
32 0.225 0.577 0.353- 1 1.10
33 0.258 0.543 0.158- 17 0.98
34 0.264 0.373 0.347- 2 1.10
35 0.301 0.377 0.255- 2 1.10
36 0.242 0.379 0.237- 2 1.10
37 0.112 0.462 0.180- 3 1.10
38 0.123 0.438 0.293- 3 1.10
39 0.161 0.415 0.207- 3 1.10
40 0.176 0.584 0.111- 19 0.97
41 0.106 0.582 0.303- 20 0.98
42 0.378 0.559 0.274- 9 1.48
43 0.362 0.598 0.426- 9 1.50
44 0.476 0.430 0.410- 10 1.54
45 0.450 0.443 0.257- 10 1.49
46 0.345 0.371 0.449- 11 1.50
47 0.417 0.387 0.527- 11 1.50
48 0.316 0.476 0.563- 26 1.01
49 0.363 0.490 0.618- 26 1.02
50 0.489 0.562 0.315- 27 1.10
51 0.448 0.582 0.397- 27 1.07
52 0.641 0.641 0.555- 4 1.11
53 0.685 0.626 0.473- 4 1.10
54 0.612 0.624 0.305- 21 0.99
55 0.559 0.583 0.584- 5 1.11
56 0.548 0.533 0.483- 5 1.13
57 0.538 0.626 0.485- 5 1.13
58 0.592 0.827 0.453- 6 1.10
59 0.595 0.782 0.555- 6 1.10
60 0.561 0.753 0.468- 6 1.10
61 0.644 0.752 0.289- 23 0.97
62 0.689 0.804 0.499- 24 0.96
63 0.645 0.418 0.335- 14 1.50
64 0.674 0.402 0.487- 14 1.49
65 0.527 0.290 0.395- 15 1.49
66 0.561 0.365 0.282- 15 1.50
67 0.527 0.416 0.566- 16 1.48
68 0.547 0.297 0.568- 16 1.50
69 0.605 0.435 0.659- 29 1.03
70 0.627 0.357 0.657- 29 1.03
71 0.628 0.270 0.279- 30 1.01
72 0.613 0.220 0.363- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.217130110 0.526526270 0.328766980
0.269299010 0.395935470 0.281413630
0.138992000 0.455192180 0.230287980
0.649840970 0.641712930 0.483319870
0.559052130 0.583438370 0.510435950
0.593114440 0.776233120 0.482396700
0.270805810 0.489178390 0.287051610
0.170509450 0.534889270 0.248162500
0.361716290 0.539313830 0.363046260
0.445176270 0.471420300 0.348143540
0.376136220 0.420766560 0.489331260
0.610166350 0.578149460 0.444000380
0.641903290 0.727270320 0.437294360
0.634470130 0.421980430 0.432290780
0.569110720 0.321204580 0.361723280
0.563594580 0.367256530 0.556814330
0.283333810 0.520098040 0.187896380
0.309867370 0.511758640 0.358527090
0.195054720 0.562036930 0.154905980
0.135056050 0.594995800 0.276689650
0.597418950 0.585904330 0.335230640
0.627186470 0.500841620 0.459323460
0.637945920 0.714736840 0.327014930
0.688628170 0.770581960 0.453145860
0.394600880 0.473473360 0.402843160
0.347135160 0.459023580 0.575136240
0.452896320 0.561182240 0.332061110
0.588475420 0.370914370 0.450281180
0.599416230 0.386063130 0.642346150
0.603501270 0.258468040 0.322846610
0.205697910 0.498055970 0.387449290
0.225357540 0.577331450 0.352502170
0.258295600 0.542707190 0.158215300
0.263984340 0.372643320 0.346965400
0.300954470 0.376712930 0.254601060
0.242489180 0.379421580 0.236500150
0.112399460 0.461756550 0.180481130
0.123334450 0.438000150 0.292677670
0.161006410 0.414814800 0.206952790
0.176154880 0.584295900 0.111143260
0.106457050 0.582145500 0.302676310
0.378079320 0.558769950 0.273541760
0.361781570 0.597704170 0.425532030
0.475748080 0.430304660 0.410083390
0.450410270 0.442962050 0.256772700
0.344699600 0.370569270 0.449394830
0.416552020 0.387348610 0.527317270
0.315994940 0.476015870 0.562877840
0.363135560 0.490408920 0.617933740
0.488724060 0.562470770 0.315314500
0.447820040 0.582365290 0.396878250
0.641098470 0.641333790 0.555214350
0.684615190 0.625769670 0.472801800
0.611587170 0.624438310 0.305302440
0.559484480 0.582574760 0.584142470
0.548179550 0.533250570 0.483214800
0.537688840 0.625621790 0.484936560
0.592285080 0.826815430 0.453155180
0.595292160 0.782094690 0.555413180
0.560691420 0.752679190 0.467871130
0.644439880 0.752432590 0.288656340
0.688536990 0.803820840 0.499192120
0.645270770 0.417648830 0.334605990
0.673746840 0.401985650 0.487040540
0.527174490 0.289550960 0.394671490
0.560804090 0.364739000 0.281968940
0.526733750 0.416251290 0.566064750
0.546633650 0.297420530 0.568463920
0.605155660 0.435019600 0.659026840
0.626611380 0.356655850 0.657321120
0.628064920 0.269586670 0.279033970
0.612971850 0.220261280 0.363171180
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)
0.21713011 0.52652627 0.32876698
0.26929901 0.39593547 0.28141363
0.13899200 0.45519218 0.23028798
0.64984097 0.64171293 0.48331987
0.55905213 0.58343837 0.51043595
0.59311444 0.77623312 0.48239670
0.27080581 0.48917839 0.28705161
0.17050945 0.53488927 0.24816250
0.36171629 0.53931383 0.36304626
0.44517627 0.47142030 0.34814354
0.37613622 0.42076656 0.48933126
0.61016635 0.57814946 0.44400038
0.64190329 0.72727032 0.43729436
0.63447013 0.42198043 0.43229078
0.56911072 0.32120458 0.36172328
0.56359458 0.36725653 0.55681433
0.28333381 0.52009804 0.18789638
0.30986737 0.51175864 0.35852709
0.19505472 0.56203693 0.15490598
0.13505605 0.59499580 0.27668965
0.59741895 0.58590433 0.33523064
0.62718647 0.50084162 0.45932346
0.63794592 0.71473684 0.32701493
0.68862817 0.77058196 0.45314586
0.39460088 0.47347336 0.40284316
0.34713516 0.45902358 0.57513624
0.45289632 0.56118224 0.33206111
0.58847542 0.37091437 0.45028118
0.59941623 0.38606313 0.64234615
0.60350127 0.25846804 0.32284661
0.20569791 0.49805597 0.38744929
0.22535754 0.57733145 0.35250217
0.25829560 0.54270719 0.15821530
0.26398434 0.37264332 0.34696540
0.30095447 0.37671293 0.25460106
0.24248918 0.37942158 0.23650015
0.11239946 0.46175655 0.18048113
0.12333445 0.43800015 0.29267767
0.16100641 0.41481480 0.20695279
0.17615488 0.58429590 0.11114326
0.10645705 0.58214550 0.30267631
0.37807932 0.55876995 0.27354176
0.36178157 0.59770417 0.42553203
0.47574808 0.43030466 0.41008339
0.45041027 0.44296205 0.25677270
0.34469960 0.37056927 0.44939483
0.41655202 0.38734861 0.52731727
0.31599494 0.47601587 0.56287784
0.36313556 0.49040892 0.61793374
0.48872406 0.56247077 0.31531450
0.44782004 0.58236529 0.39687825
0.64109847 0.64133379 0.55521435
0.68461519 0.62576967 0.47280180
0.61158717 0.62443831 0.30530244
0.55948448 0.58257476 0.58414247
0.54817955 0.53325057 0.48321480
0.53768884 0.62562179 0.48493656
0.59228508 0.82681543 0.45315518
0.59529216 0.78209469 0.55541318
0.56069142 0.75267919 0.46787113
0.64443988 0.75243259 0.28865634
0.68853699 0.80382084 0.49919212
0.64527077 0.41764883 0.33460599
0.67374684 0.40198565 0.48704054
0.52717449 0.28955096 0.39467149
0.56080409 0.36473900 0.28196894
0.52673375 0.41625129 0.56606475
0.54663365 0.29742053 0.56846392
0.60515566 0.43501960 0.65902684
0.62661138 0.35665585 0.65732112
0.62806492 0.26958667 0.27903397
0.61297185 0.22026128 0.36317118
position of ions in cartesian coordinates (Angst):
6.51390330 10.53052540 4.93150470
8.07897030 7.91870940 4.22120445
4.16976000 9.10384360 3.45431970
19.49522910 12.83425860 7.24979805
16.77156390 11.66876740 7.65653925
17.79343320 15.52466240 7.23595050
8.12417430 9.78356780 4.30577415
5.11528350 10.69778540 3.72243750
10.85148870 10.78627660 5.44569390
13.35528810 9.42840600 5.22215310
11.28408660 8.41533120 7.33996890
18.30499050 11.56298920 6.66000570
19.25709870 14.54540640 6.55941540
19.03410390 8.43960860 6.48436170
17.07332160 6.42409160 5.42584920
16.90783740 7.34513060 8.35221495
8.50001430 10.40196080 2.81844570
9.29602110 10.23517280 5.37790635
5.85164160 11.24073860 2.32358970
4.05168150 11.89991600 4.15034475
17.92256850 11.71808660 5.02845960
18.81559410 10.01683240 6.88985190
19.13837760 14.29473680 4.90522395
20.65884510 15.41163920 6.79718790
11.83802640 9.46946720 6.04264740
10.41405480 9.18047160 8.62704360
13.58688960 11.22364480 4.98091665
17.65426260 7.41828740 6.75421770
17.98248690 7.72126260 9.63519225
18.10503810 5.16936080 4.84269915
6.17093730 9.96111940 5.81173935
6.76072620 11.54662900 5.28753255
7.74886800 10.85414380 2.37322950
7.91953020 7.45286640 5.20448100
9.02863410 7.53425860 3.81901590
7.27467540 7.58843160 3.54750225
3.37198380 9.23513100 2.70721695
3.70003350 8.76000300 4.39016505
4.83019230 8.29629600 3.10429185
5.28464640 11.68591800 1.66714890
3.19371150 11.64291000 4.54014465
11.34237960 11.17539900 4.10312640
10.85344710 11.95408340 6.38298045
14.27244240 8.60609320 6.15125085
13.51230810 8.85924100 3.85159050
10.34098800 7.41138540 6.74092245
12.49656060 7.74697220 7.90975905
9.47984820 9.52031740 8.44316760
10.89406680 9.80817840 9.26900610
14.66172180 11.24941540 4.72971750
13.43460120 11.64730580 5.95317375
19.23295410 12.82667580 8.32821525
20.53845570 12.51539340 7.09202700
18.34761510 12.48876620 4.57953660
16.78453440 11.65149520 8.76213705
16.44538650 10.66501140 7.24822200
16.13066520 12.51243580 7.27404840
17.76855240 16.53630860 6.79732770
17.85876480 15.64189380 8.33119770
16.82074260 15.05358380 7.01806695
19.33319640 15.04865180 4.32984510
20.65610970 16.07641680 7.48788180
19.35812310 8.35297660 5.01908985
20.21240520 8.03971300 7.30560810
15.81523470 5.79101920 5.92007235
16.82412270 7.29478000 4.22953410
15.80201250 8.32502580 8.49097125
16.39900950 5.94841060 8.52695880
18.15466980 8.70039200 9.88540260
18.79834140 7.13311700 9.85981680
18.84194760 5.39173340 4.18550955
18.38915550 4.40522560 5.44756770
--------------------------------------------------------------------------------------------------------
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 563025. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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 2397
Maximum index for augmentation-charges 1423 (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) : 0.1441610E+04 (-0.4419615E+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 = 14772.68806550
-Hartree energ DENC = -20298.67389782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71488238
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04049338
eigenvalues EBANDS = -1102.00929403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1441.61020160 eV
energy without entropy = 1441.56970822 energy(sigma->0) = 1441.59670381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1206665E+04 (-0.1131380E+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 = 14772.68806550
-Hartree energ DENC = -20298.67389782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71488238
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05837764
eigenvalues EBANDS = -2308.69231252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 234.94506737 eV
energy without entropy = 234.88668974 energy(sigma->0) = 234.92560816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6003356E+03 (-0.5968539E+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 = 14772.68806550
-Hartree energ DENC = -20298.67389782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71488238
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03405872
eigenvalues EBANDS = -2909.00360974
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.39054877 eV
energy without entropy = -365.42460749 energy(sigma->0) = -365.40190167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6617305E+02 (-0.6593414E+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 = 14772.68806550
-Hartree energ DENC = -20298.67389782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71488238
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01718350
eigenvalues EBANDS = -2975.15978549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.56359974 eV
energy without entropy = -431.58078324 energy(sigma->0) = -431.56932757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1468509E+01 (-0.1465973E+01)
number of electron 184.0000044 magnetization
augmentation part 8.2398241 magnetization
Broyden mixing:
rms(total) = 0.42374E+01 rms(broyden)= 0.42350E+01
rms(prec ) = 0.43972E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.68806550
-Hartree energ DENC = -20298.67389782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71488238
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01722182
eigenvalues EBANDS = -2976.62833322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.03210915 eV
energy without entropy = -433.04933097 energy(sigma->0) = -433.03784976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4528109E+02 (-0.1496560E+02)
number of electron 184.0000031 magnetization
augmentation part 6.3263077 magnetization
Broyden mixing:
rms(total) = 0.20702E+01 rms(broyden)= 0.20694E+01
rms(prec ) = 0.21080E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1413
1.1413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.68806550
-Hartree energ DENC = -20724.99826709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.80692225
PAW double counting = 10082.23949786 -9936.69199939
entropy T*S EENTRO = 0.04755752
eigenvalues EBANDS = -2525.08449928
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.75101703 eV
energy without entropy = -387.79857455 energy(sigma->0) = -387.76686953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3341109E+01 (-0.1284721E+01)
number of electron 184.0000031 magnetization
augmentation part 6.0519443 magnetization
Broyden mixing:
rms(total) = 0.10361E+01 rms(broyden)= 0.10359E+01
rms(prec ) = 0.10615E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
1.2807 1.2807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.68806550
-Hartree energ DENC = -20863.51133905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.69822885
PAW double counting = 14877.75448961 -14732.86295066
entropy T*S EENTRO = 0.02575180
eigenvalues EBANDS = -2390.44385960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.40990795 eV
energy without entropy = -384.43565975 energy(sigma->0) = -384.41849189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1462432E+01 (-0.2252761E+00)
number of electron 184.0000031 magnetization
augmentation part 6.1415986 magnetization
Broyden mixing:
rms(total) = 0.43310E+00 rms(broyden)= 0.43304E+00
rms(prec ) = 0.45232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4618
2.2523 1.0666 1.0666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.68806550
-Hartree energ DENC = -20937.77135719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.70555719
PAW double counting = 17086.14455918 -16941.46122431
entropy T*S EENTRO = 0.03490909
eigenvalues EBANDS = -2318.52969088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94747582 eV
energy without entropy = -382.98238491 energy(sigma->0) = -382.95911218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5589788E+00 (-0.1136663E+00)
number of electron 184.0000031 magnetization
augmentation part 6.1183410 magnetization
Broyden mixing:
rms(total) = 0.11939E+00 rms(broyden)= 0.11927E+00
rms(prec ) = 0.13972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
2.2882 1.1185 0.9714 0.9714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.68806550
-Hartree energ DENC = -21019.79908524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.75491656
PAW double counting = 18733.26045851 -18588.85690714
entropy T*S EENTRO = 0.03681943
eigenvalues EBANDS = -2239.71447021
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.38849700 eV
energy without entropy = -382.42531642 energy(sigma->0) = -382.40077014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5323637E-01 (-0.4488162E-01)
number of electron 184.0000030 magnetization
augmentation part 6.1062305 magnetization
Broyden mixing:
rms(total) = 0.98919E-01 rms(broyden)= 0.98740E-01
rms(prec ) = 0.11561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1972
2.3091 1.1554 0.9182 0.8016 0.8016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.68806550
-Hartree energ DENC = -21040.24241038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.31168751
PAW double counting = 18821.02663043 -18676.59637307
entropy T*S EENTRO = 0.04699218
eigenvalues EBANDS = -2219.81155841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.33526063 eV
energy without entropy = -382.38225281 energy(sigma->0) = -382.35092469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3914669E-01 (-0.8083061E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1050614 magnetization
Broyden mixing:
rms(total) = 0.68733E-01 rms(broyden)= 0.68639E-01
rms(prec ) = 0.84763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2093
2.2593 1.3712 1.1087 1.1087 0.8945 0.5136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.68806550
-Hartree energ DENC = -21048.90358514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.50104116
PAW double counting = 18845.22714934 -18700.77250306
entropy T*S EENTRO = 0.05377503
eigenvalues EBANDS = -2211.33176236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29611394 eV
energy without entropy = -382.34988898 energy(sigma->0) = -382.31403895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1763966E-01 (-0.5457091E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1030059 magnetization
Broyden mixing:
rms(total) = 0.95000E-01 rms(broyden)= 0.94773E-01
rms(prec ) = 0.10967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1396
2.0223 2.0223 1.0710 1.0710 0.7022 0.7022 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.68806550
-Hartree energ DENC = -21064.96507847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.75170450
PAW double counting = 18836.75274904 -18692.24174472
entropy T*S EENTRO = 0.05153047
eigenvalues EBANDS = -2195.55740619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.27847428 eV
energy without entropy = -382.33000475 energy(sigma->0) = -382.29565111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1720829E-01 (-0.8622242E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1048722 magnetization
Broyden mixing:
rms(total) = 0.47500E-01 rms(broyden)= 0.47140E-01
rms(prec ) = 0.60923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1665
2.3130 2.3130 1.0617 1.0617 0.8955 0.8955 0.3957 0.3957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.68806550
-Hartree energ DENC = -21074.45682830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.90347244
PAW double counting = 18824.69716439 -18680.16022387
entropy T*S EENTRO = 0.05747729
eigenvalues EBANDS = -2186.23209905
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.26126600 eV
energy without entropy = -382.31874329 energy(sigma->0) = -382.28042509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.8096890E-02 (-0.2208191E-02)
number of electron 184.0000030 magnetization
augmentation part 6.0989145 magnetization
Broyden mixing:
rms(total) = 0.35985E-01 rms(broyden)= 0.35852E-01
rms(prec ) = 0.46242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1775
2.6045 2.6045 1.1093 1.1093 0.9274 0.7623 0.7623 0.3590 0.3590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.68806550
-Hartree energ DENC = -21089.56083666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14945003
PAW double counting = 18813.79300926 -18669.22808605
entropy T*S EENTRO = 0.05269996
eigenvalues EBANDS = -2171.38917675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.25316911 eV
energy without entropy = -382.30586907 energy(sigma->0) = -382.27073576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.9506353E-03 (-0.1525186E-02)
number of electron 184.0000030 magnetization
augmentation part 6.0984631 magnetization
Broyden mixing:
rms(total) = 0.42613E-01 rms(broyden)= 0.42489E-01
rms(prec ) = 0.49521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1709
2.9701 2.5641 1.1469 1.1469 0.9708 0.8644 0.8644 0.5074 0.3368 0.3368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.68806550
-Hartree energ DENC = -21100.67772359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30030976
PAW double counting = 18800.74404302 -18656.15623127
entropy T*S EENTRO = 0.05074621
eigenvalues EBANDS = -2160.44313369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.25221847 eV
energy without entropy = -382.30296468 energy(sigma->0) = -382.26913387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2304615E-02 (-0.8325397E-03)
number of electron 184.0000030 magnetization
augmentation part 6.0981941 magnetization
Broyden mixing:
rms(total) = 0.13777E-01 rms(broyden)= 0.13649E-01
rms(prec ) = 0.20312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2080
3.4363 2.5135 1.2628 1.2628 0.9843 0.9843 0.8085 0.8085 0.5421 0.3427
0.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.68806550
-Hartree energ DENC = -21109.41264817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39863185
PAW double counting = 18787.42453166 -18642.82862963
entropy T*S EENTRO = 0.05233907
eigenvalues EBANDS = -2151.81851897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.25452309 eV
energy without entropy = -382.30686216 energy(sigma->0) = -382.27196944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1006199E-01 (-0.4729788E-03)
number of electron 184.0000030 magnetization
augmentation part 6.0970223 magnetization
Broyden mixing:
rms(total) = 0.11322E-01 rms(broyden)= 0.11285E-01
rms(prec ) = 0.15367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3114
4.2207 2.4808 1.9014 1.2063 1.2063 0.8768 0.8768 0.9107 0.8006 0.5700
0.3430 0.3430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.68806550
-Hartree energ DENC = -21118.62761012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47022216
PAW double counting = 18768.72556430 -18624.12270157
entropy T*S EENTRO = 0.05188725
eigenvalues EBANDS = -2142.69171820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.26458507 eV
energy without entropy = -382.31647233 energy(sigma->0) = -382.28188083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1244634E-01 (-0.3106992E-03)
number of electron 184.0000030 magnetization
augmentation part 6.0971125 magnetization
Broyden mixing:
rms(total) = 0.10686E-01 rms(broyden)= 0.10678E-01
rms(prec ) = 0.12764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3486
4.7560 2.3971 2.3971 1.1225 1.1225 1.0157 1.0157 0.8142 0.8142 0.8160
0.5749 0.3430 0.3430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.68806550
-Hartree energ DENC = -21127.17032533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51722891
PAW double counting = 18758.05239853 -18613.44592044
entropy T*S EENTRO = 0.05148394
eigenvalues EBANDS = -2134.21166811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.27703141 eV
energy without entropy = -382.32851536 energy(sigma->0) = -382.29419273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6604030E-02 (-0.1606646E-03)
number of electron 184.0000030 magnetization
augmentation part 6.0977328 magnetization
Broyden mixing:
rms(total) = 0.50852E-02 rms(broyden)= 0.50549E-02
rms(prec ) = 0.63973E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3745
5.1288 2.4580 2.4580 1.2810 1.2810 1.0731 1.0431 1.0431 0.7916 0.7916
0.6041 0.6041 0.3430 0.3430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.68806550
-Hartree energ DENC = -21130.07663033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52650585
PAW double counting = 18758.42828160 -18613.82212620
entropy T*S EENTRO = 0.05179394
eigenvalues EBANDS = -2131.32123141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.28363544 eV
energy without entropy = -382.33542938 energy(sigma->0) = -382.30090009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6791290E-02 (-0.5162678E-04)
number of electron 184.0000030 magnetization
augmentation part 6.0970140 magnetization
Broyden mixing:
rms(total) = 0.48381E-02 rms(broyden)= 0.48334E-02
rms(prec ) = 0.57604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4498
6.1509 2.8606 2.4370 1.3490 1.3490 1.2871 0.8329 0.8329 0.8998 0.8998
0.7890 0.7890 0.5836 0.3430 0.3430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.68806550
-Hartree energ DENC = -21131.71834478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52780414
PAW double counting = 18764.48266871 -18619.87749770
entropy T*S EENTRO = 0.05198989
eigenvalues EBANDS = -2129.68681808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29042673 eV
energy without entropy = -382.34241662 energy(sigma->0) = -382.30775670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4577036E-02 (-0.1795214E-04)
number of electron 184.0000030 magnetization
augmentation part 6.0970715 magnetization
Broyden mixing:
rms(total) = 0.30804E-02 rms(broyden)= 0.30798E-02
rms(prec ) = 0.37357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5149
6.7796 3.0964 2.3269 1.9303 1.3286 1.1143 1.1143 1.0081 1.0081 0.8129
0.8129 0.9096 0.7213 0.5902 0.3430 0.3430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.68806550
-Hartree energ DENC = -21133.05034679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52368019
PAW double counting = 18766.40491909 -18621.79849837
entropy T*S EENTRO = 0.05190517
eigenvalues EBANDS = -2128.35643417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29500377 eV
energy without entropy = -382.34690894 energy(sigma->0) = -382.31230549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4977941E-02 (-0.3752442E-04)
number of electron 184.0000030 magnetization
augmentation part 6.0971828 magnetization
Broyden mixing:
rms(total) = 0.19887E-02 rms(broyden)= 0.19785E-02
rms(prec ) = 0.23759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5604
7.1871 3.4090 2.3425 2.3425 1.6822 1.1362 1.1362 1.0369 0.8802 0.8802
0.8328 0.8328 0.8287 0.7235 0.5901 0.3430 0.3430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.68806550
-Hartree energ DENC = -21133.66616956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51538846
PAW double counting = 18769.15178280 -18624.54426852
entropy T*S EENTRO = 0.05163810
eigenvalues EBANDS = -2127.73812409
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.29998171 eV
energy without entropy = -382.35161981 energy(sigma->0) = -382.31719441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2290372E-02 (-0.1063002E-04)
number of electron 184.0000030 magnetization
augmentation part 6.0971660 magnetization
Broyden mixing:
rms(total) = 0.13185E-02 rms(broyden)= 0.13173E-02
rms(prec ) = 0.15260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6061
7.6298 4.0098 2.4880 2.4880 1.4437 1.4437 0.9873 0.9873 1.0706 1.0706
0.8152 0.8152 0.8630 0.7621 0.7621 0.5882 0.3430 0.3430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.68806550
-Hartree energ DENC = -21133.91127297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51246123
PAW double counting = 18770.87537115 -18626.26808782
entropy T*S EENTRO = 0.05172770
eigenvalues EBANDS = -2127.49224246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30227208 eV
energy without entropy = -382.35399979 energy(sigma->0) = -382.31951465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1048471E-02 (-0.5788512E-05)
number of electron 184.0000030 magnetization
augmentation part 6.0970290 magnetization
Broyden mixing:
rms(total) = 0.90265E-03 rms(broyden)= 0.90108E-03
rms(prec ) = 0.10618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6052
7.7983 4.2809 2.5170 2.5170 1.4901 1.4901 0.9791 0.9791 1.0035 1.0035
0.8315 0.8315 1.0216 0.8784 0.8784 0.7242 0.5891 0.3430 0.3430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.68806550
-Hartree energ DENC = -21134.02048081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51017508
PAW double counting = 18771.19693811 -18626.58999630
entropy T*S EENTRO = 0.05174452
eigenvalues EBANDS = -2127.38147224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30332055 eV
energy without entropy = -382.35506508 energy(sigma->0) = -382.32056873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4956323E-03 (-0.1264863E-05)
number of electron 184.0000030 magnetization
augmentation part 6.0969666 magnetization
Broyden mixing:
rms(total) = 0.59410E-03 rms(broyden)= 0.59362E-03
rms(prec ) = 0.70415E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6563
8.1928 4.7564 2.6096 2.6096 1.8874 1.5266 0.9904 0.9904 1.0938 1.0938
1.0342 1.0342 0.8189 0.8189 0.8873 0.7539 0.7539 0.5884 0.3430 0.3430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.68806550
-Hartree energ DENC = -21134.06713995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51021488
PAW double counting = 18770.75914304 -18626.15237080
entropy T*S EENTRO = 0.05171218
eigenvalues EBANDS = -2127.33514664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30381619 eV
energy without entropy = -382.35552836 energy(sigma->0) = -382.32105358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4266435E-03 (-0.1881952E-05)
number of electron 184.0000030 magnetization
augmentation part 6.0969533 magnetization
Broyden mixing:
rms(total) = 0.36598E-03 rms(broyden)= 0.36513E-03
rms(prec ) = 0.43861E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6804
8.2079 5.2098 2.6824 2.6824 2.1199 1.8183 1.0406 1.0406 1.1351 1.1351
0.9449 0.9449 1.0485 0.8258 0.8258 0.7980 0.7980 0.7548 0.5885 0.3430
0.3430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.68806550
-Hartree energ DENC = -21134.11772245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50990493
PAW double counting = 18769.90847184 -18625.30171249
entropy T*S EENTRO = 0.05173564
eigenvalues EBANDS = -2127.28469139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30424283 eV
energy without entropy = -382.35597847 energy(sigma->0) = -382.32148804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1688244E-03 (-0.4306052E-06)
number of electron 184.0000030 magnetization
augmentation part 6.0969762 magnetization
Broyden mixing:
rms(total) = 0.22716E-03 rms(broyden)= 0.22663E-03
rms(prec ) = 0.27645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6823
8.4230 5.3543 2.7420 2.7420 1.9933 1.9933 1.2769 1.0779 1.0779 1.0133
1.0133 1.1181 1.1181 0.3430 0.3430 0.8219 0.8219 0.5886 0.7904 0.7904
0.7517 0.8167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.68806550
-Hartree energ DENC = -21134.12016628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50938242
PAW double counting = 18769.53998038 -18624.93311963
entropy T*S EENTRO = 0.05172042
eigenvalues EBANDS = -2127.28198006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30441165 eV
energy without entropy = -382.35613207 energy(sigma->0) = -382.32165179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7644879E-04 (-0.2794852E-06)
number of electron 184.0000030 magnetization
augmentation part 6.0970025 magnetization
Broyden mixing:
rms(total) = 0.23256E-03 rms(broyden)= 0.23234E-03
rms(prec ) = 0.27199E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7046
8.4469 5.7526 3.1698 2.3738 2.3738 1.6813 1.6813 1.1121 1.1121 1.1504
1.1504 0.9759 0.9759 0.3430 0.3430 0.8240 0.8240 0.5885 0.9963 0.8766
0.8766 0.7893 0.7893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.68806550
-Hartree energ DENC = -21134.13297689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50926587
PAW double counting = 18769.49879838 -18624.89185106
entropy T*S EENTRO = 0.05172268
eigenvalues EBANDS = -2127.26921817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30448810 eV
energy without entropy = -382.35621078 energy(sigma->0) = -382.32172899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5926828E-04 (-0.1523621E-06)
number of electron 184.0000030 magnetization
augmentation part 6.0970081 magnetization
Broyden mixing:
rms(total) = 0.16480E-03 rms(broyden)= 0.16459E-03
rms(prec ) = 0.18737E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7364
8.6244 6.0730 3.3596 2.4549 2.4549 2.3000 1.5920 1.1518 1.1518 1.1822
1.1822 0.9940 0.9940 0.3430 0.3430 0.8225 0.8225 1.0499 0.9249 0.9249
0.5885 0.7922 0.7922 0.7567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.68806550
-Hartree energ DENC = -21134.14410914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50945951
PAW double counting = 18769.66001906 -18625.05312736
entropy T*S EENTRO = 0.05173084
eigenvalues EBANDS = -2127.25829138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30454737 eV
energy without entropy = -382.35627821 energy(sigma->0) = -382.32179098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3370254E-04 (-0.1247091E-06)
number of electron 184.0000030 magnetization
augmentation part 6.0969999 magnetization
Broyden mixing:
rms(total) = 0.76977E-04 rms(broyden)= 0.76685E-04
rms(prec ) = 0.91215E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7722
8.7197 6.4209 4.0264 2.6113 2.6113 2.1579 1.5664 1.5664 1.0790 1.0790
0.3430 0.3430 1.1713 1.1713 0.9700 0.9700 1.0225 1.0225 0.8224 0.8224
0.5885 0.8226 0.8226 0.7874 0.7874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.68806550
-Hartree energ DENC = -21134.15593530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50954701
PAW double counting = 18769.80066121 -18625.19381956
entropy T*S EENTRO = 0.05173340
eigenvalues EBANDS = -2127.24653893
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30458107 eV
energy without entropy = -382.35631448 energy(sigma->0) = -382.32182554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1716944E-04 (-0.8323817E-07)
number of electron 184.0000030 magnetization
augmentation part 6.0969926 magnetization
Broyden mixing:
rms(total) = 0.72752E-04 rms(broyden)= 0.72553E-04
rms(prec ) = 0.80058E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7745
8.7974 6.7091 4.2859 2.5656 2.5656 1.9531 1.9531 1.2592 1.2592 1.1425
1.1425 0.9956 0.9956 0.3430 0.3430 1.2518 0.8228 0.8228 1.0418 1.0418
0.5885 1.0216 0.8361 0.8361 0.7819 0.7819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.68806550
-Hartree energ DENC = -21134.16204120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50955554
PAW double counting = 18769.76759695 -18625.16076698
entropy T*S EENTRO = 0.05173078
eigenvalues EBANDS = -2127.24044442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30459824 eV
energy without entropy = -382.35632902 energy(sigma->0) = -382.32184183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5687263E-05 (-0.3088135E-07)
number of electron 184.0000030 magnetization
augmentation part 6.0969926 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14772.68806550
-Hartree energ DENC = -21134.16231831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50948090
PAW double counting = 18769.71176391 -18625.10491208
entropy T*S EENTRO = 0.05173177
eigenvalues EBANDS = -2127.24012122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30460393 eV
energy without entropy = -382.35633569 energy(sigma->0) = -382.32184785
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.4818 2 -57.3655 3 -57.9229 4 -57.6699 5 -57.5815
6 -58.0927 7 -92.9624 8 -93.4281 9 -92.9589 10 -92.9151
11 -92.8606 12 -93.1232 13 -93.6401 14 -93.1737 15 -92.8818
16 -92.8684 17 -79.2932 18 -79.5641 19 -80.3975 20 -80.1942
21 -79.4934 22 -79.8082 23 -80.4897 24 -80.2742 25 -71.9588
26 -72.3535 27 -72.1632 28 -72.0310 29 -72.2944 30 -72.3785
31 -41.6324 32 -41.5300 33 -43.3161 34 -41.1651 35 -41.1247
36 -41.2320 37 -41.7265 38 -41.7607 39 -41.6880 40 -44.6648
41 -44.5591 42 -39.6060 43 -39.8245 44 -39.6405 45 -39.9574
46 -39.6374 47 -39.8573 48 -43.0772 49 -43.0262 50 -42.0433
51 -42.3715 52 -41.8416 53 -41.7315 54 -43.4634 55 -41.4553
56 -41.3121 57 -41.2348 58 -41.8446 59 -41.8584 60 -41.7809
61 -44.8362 62 -44.8534 63 -39.8791 64 -39.8335 65 -39.8869
66 -39.7862 67 -39.8622 68 -39.8475 69 -42.9455 70 -42.9002
71 -43.1334 72 -43.1220
E-fermi : -5.2745 XC(G=0): -1.0292 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0703 2.00000
2 -24.9543 2.00000
3 -24.5475 2.00000
4 -24.3812 2.00000
5 -24.1093 2.00000
6 -23.9517 2.00000
7 -23.5711 2.00000
8 -23.4238 2.00000
9 -20.5882 2.00000
10 -20.5497 2.00000
11 -20.3832 2.00000
12 -20.1716 2.00000
13 -19.6045 2.00000
14 -19.2968 2.00000
15 -17.3649 2.00000
16 -17.1719 2.00000
17 -16.8893 2.00000
18 -16.6443 2.00000
19 -16.3600 2.00000
20 -16.2192 2.00000
21 -13.7183 2.00000
22 -13.5272 2.00000
23 -13.4100 2.00000
24 -13.1519 2.00000
25 -12.8229 2.00000
26 -12.7631 2.00000
27 -12.5408 2.00000
28 -12.4488 2.00000
29 -12.2752 2.00000
30 -12.0006 2.00000
31 -11.7068 2.00000
32 -11.5030 2.00000
33 -11.4433 2.00000
34 -11.4141 2.00000
35 -11.3785 2.00000
36 -10.8998 2.00000
37 -10.5635 2.00000
38 -10.3736 2.00000
39 -10.3621 2.00000
40 -10.1232 2.00000
41 -10.0590 2.00000
42 -9.8919 2.00000
43 -9.8822 2.00000
44 -9.7913 2.00000
45 -9.7372 2.00000
46 -9.6277 2.00000
47 -9.5679 2.00000
48 -9.5249 2.00000
49 -9.5118 2.00000
50 -9.3406 2.00000
51 -9.2249 2.00000
52 -9.1529 2.00000
53 -9.0492 2.00000
54 -9.0092 2.00000
55 -8.9470 2.00000
56 -8.8717 2.00000
57 -8.8151 2.00000
58 -8.6596 2.00000
59 -8.6369 2.00000
60 -8.5399 2.00000
61 -8.4663 2.00000
62 -8.2105 2.00000
63 -8.1882 2.00000
64 -8.1561 2.00000
65 -8.0242 2.00000
66 -8.0091 2.00000
67 -7.8894 2.00000
68 -7.8108 2.00000
69 -7.7878 2.00000
70 -7.7429 2.00000
71 -7.5542 2.00000
72 -7.4899 2.00000
73 -7.3827 2.00000
74 -7.3281 2.00000
75 -7.2056 2.00000
76 -7.1561 2.00000
77 -7.0788 2.00000
78 -6.9494 2.00000
79 -6.8723 2.00000
80 -6.8182 2.00000
81 -6.7698 2.00000
82 -6.6603 2.00000
83 -6.5432 2.00000
84 -6.4645 2.00000
85 -6.1488 2.00000
86 -5.9732 2.00001
87 -5.8657 2.00024
88 -5.7416 2.00468
89 -5.4950 2.06551
90 -5.4635 2.03687
91 -5.4411 1.99611
92 -5.4082 1.89658
93 -0.8338 -0.00000
94 -0.7463 -0.00000
95 -0.4490 -0.00000
96 -0.3469 -0.00000
97 -0.2515 -0.00000
98 -0.1415 -0.00000
99 -0.0851 -0.00000
100 -0.0279 -0.00000
101 0.1284 0.00000
102 0.1675 0.00000
103 0.2344 0.00000
104 0.3042 0.00000
105 0.3776 0.00000
106 0.3809 0.00000
107 0.4830 0.00000
108 0.5045 0.00000
109 0.5170 0.00000
110 0.5805 0.00000
111 0.5983 0.00000
112 0.6664 0.00000
113 0.6912 0.00000
114 0.6996 0.00000
115 0.7536 0.00000
116 0.7800 0.00000
117 0.7875 0.00000
118 0.8192 0.00000
119 0.8385 0.00000
120 0.8731 0.00000
121 0.8999 0.00000
122 0.9161 0.00000
123 0.9727 0.00000
124 1.0103 0.00000
125 1.0499 0.00000
126 1.0708 0.00000
127 1.0906 0.00000
128 1.0993 0.00000
129 1.1351 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
10.174 13.529 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.529 17.988 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.311 0.001 -0.003 8.435 -0.003 0.005
0.003 0.004 0.001 -4.308 0.001 -0.003 8.430 -0.002
-0.001 -0.001 -0.003 0.001 -4.304 0.005 -0.002 8.423
-0.004 -0.005 8.435 -0.003 0.005 -18.640 0.005 -0.010
-0.010 -0.014 -0.003 8.430 -0.002 0.005 -18.632 0.003
0.003 0.004 0.005 -0.002 8.423 -0.010 0.003 -18.617
total augmentation occupancy for first ion, spin component: 1
7.281 -3.090 0.099 0.198 -0.033 0.015 0.031 -0.006
-3.090 1.339 -0.074 -0.157 0.033 -0.008 -0.017 0.003
0.099 -0.074 1.591 -0.002 -0.006 0.138 -0.003 0.006
0.198 -0.157 -0.002 1.589 0.005 -0.003 0.131 -0.002
-0.033 0.033 -0.006 0.005 1.610 0.006 -0.002 0.125
0.015 -0.008 0.138 -0.003 0.006 0.012 -0.001 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.001 0.011 -0.000
-0.006 0.003 0.006 -0.002 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4722.56455 4330.93948 5719.17161 600.89899 -491.74476 1190.18266
Hartree 6706.21818 6454.58606 7973.35957 550.60220 -427.32017 1180.03556
E(xc) -722.84663 -723.26913 -723.19448 0.07120 -0.33916 -0.16648
Local -13413.72554-12777.72476-15666.74162 -1153.87758 900.02814 -2375.17574
n-local -63.05051 -60.21956 -60.76464 -1.72273 1.50785 -2.78652
augment 10.61740 10.12625 9.75655 -0.12671 1.29014 0.05440
Kinetic 2740.10443 2737.82832 2719.37316 7.32879 16.64524 9.31252
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3553846 -14.9705973 -16.2771048 3.1741605 0.0672890 1.4564161
in kB -1.3094034 -2.6650613 -2.8976454 0.5650631 0.0119788 0.2592708
external PRESSURE = -2.2907033 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
-----------------------------------------------------------------------------------------------
0.103E+03 -.311E+02 -.107E+03 -.102E+03 0.297E+02 0.103E+03 -.110E+01 0.130E+01 0.326E+01 0.401E-04 -.255E-04 0.801E-04
0.610E+02 0.185E+03 0.256E+02 -.607E+02 -.182E+03 -.252E+02 -.384E+00 -.304E+01 -.365E+00 0.798E-04 -.245E-04 0.440E-04
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0.761E+02 -.658E+02 -.125E+03 -.738E+02 0.670E+02 0.125E+03 -.321E+01 -.146E+01 -.428E+00 -.371E-04 0.221E-04 0.427E-04
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0.415E+01 0.681E+02 0.276E+02 -.948E+00 -.721E+02 -.293E+02 -.320E+01 0.399E+01 0.173E+01 0.596E-05 0.311E-06 -.534E-05
0.657E+02 -.586E+02 0.933E+02 -.701E+02 0.623E+02 -.988E+02 0.457E+01 -.379E+01 0.560E+01 -.680E-05 -.245E-05 -.304E-04
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0.271E+02 0.603E+02 -.305E+01 -.289E+02 -.622E+02 0.200E+01 0.189E+01 0.202E+01 0.123E+01 0.186E-04 0.212E-04 -.314E-05
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0.866E+02 -.201E+02 -.255E+02 -.938E+02 0.226E+02 0.242E+02 0.684E+01 -.239E+01 0.129E+01 0.221E-04 0.569E-05 -.612E-05
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-.379E+02 -.566E+02 0.830E+02 0.409E+02 0.624E+02 -.865E+02 -.327E+01 -.605E+01 0.373E+01 0.159E-04 0.172E-04 -.324E-04
0.948E+01 -.133E+02 -.845E+02 -.935E+01 0.131E+02 0.894E+02 0.182E-01 0.769E-01 -.532E+01 -.136E-04 0.947E-05 0.374E-04
0.343E+02 0.329E+02 -.451E+01 -.366E+02 -.366E+02 0.344E+01 0.139E+01 0.444E+01 0.174E+01 -.141E-04 -.145E-04 -.198E-06
0.478E+02 -.564E+02 -.461E+01 -.504E+02 0.594E+02 0.325E+01 0.284E+01 -.377E+01 0.171E+01 -.257E-04 0.176E-04 0.555E-05
0.113E+02 -.819E+02 0.143E+02 -.115E+02 0.868E+02 -.164E+02 0.189E+00 -.491E+01 0.210E+01 -.605E-05 -.400E-04 0.204E-04
0.400E+01 -.363E+02 -.729E+02 -.374E+01 0.369E+02 0.782E+02 -.237E+00 -.587E+00 -.530E+01 -.536E-05 -.153E-04 0.244E-04
0.622E+02 -.153E+02 0.208E+00 -.668E+02 0.130E+02 -.128E+01 0.478E+01 0.225E+01 0.105E+01 0.771E-06 -.120E-04 0.140E-04
-.318E+02 -.893E+02 0.881E+02 0.335E+02 0.957E+02 -.933E+02 -.168E+01 -.638E+01 0.515E+01 -.174E-05 -.351E-04 -.207E-04
-.363E+02 -.897E+02 -.745E+02 0.366E+02 0.961E+02 0.810E+02 -.224E+00 -.603E+01 -.616E+01 -.951E-05 -.224E-04 0.236E-04
-.465E+02 0.148E+02 0.523E+02 0.471E+02 -.149E+02 -.551E+02 -.664E+00 0.102E+00 0.295E+01 0.278E-04 0.256E-04 -.123E-04
-.723E+02 0.267E+02 -.189E+02 0.748E+02 -.277E+02 0.206E+02 -.245E+01 0.785E+00 -.171E+01 0.192E-04 0.654E-05 0.349E-05
0.359E+02 0.452E+02 0.414E+00 -.385E+02 -.465E+02 0.565E+00 0.263E+01 0.132E+01 -.976E+00 -.561E-04 0.692E-05 0.130E-04
0.533E+01 0.150E+01 0.529E+02 -.584E+01 0.166E+00 -.552E+02 0.533E+00 -.177E+01 0.243E+01 -.295E-04 0.339E-04 -.126E-04
0.345E+02 -.239E+01 -.295E+02 -.369E+02 0.453E+01 0.297E+02 0.236E+01 -.205E+01 -.315E+00 -.163E-04 0.792E-05 0.294E-05
0.168E+02 0.583E+02 -.252E+02 -.179E+02 -.610E+02 0.256E+02 0.107E+01 0.284E+01 -.387E+00 -.762E-05 -.105E-05 -.322E-05
-.276E+02 -.562E+02 -.570E+02 0.287E+02 0.625E+02 0.588E+02 -.111E+01 -.669E+01 -.178E+01 -.953E-05 -.444E-04 -.174E-04
-.756E+02 0.571E+02 -.462E+02 0.806E+02 -.607E+02 0.476E+02 -.540E+01 0.397E+01 -.158E+01 -.379E-04 0.328E-04 -.248E-04
-.713E+02 0.116E+02 0.652E+02 0.767E+02 -.997E+01 -.702E+02 -.526E+01 -.157E+01 0.484E+01 0.116E-03 0.585E-04 -.817E-04
-.355E+02 0.843E+02 -.320E+02 0.375E+02 -.899E+02 0.363E+02 -.195E+01 0.550E+01 -.426E+01 0.404E-04 -.830E-04 0.103E-03
-----------------------------------------------------------------------------------------------
0.299E+02 -.502E+02 -.367E+02 -.355E-12 -.483E-12 0.469E-12 -.299E+02 0.502E+02 0.367E+02 0.165E-03 -.473E-03 0.125E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51390 10.53053 4.93150 -0.022770 -0.035496 -0.033981
8.07897 7.91871 4.22120 -0.001678 0.006766 0.005460
4.16976 9.10384 3.45432 -0.023587 -0.008153 -0.013526
19.49523 12.83426 7.24980 0.035310 0.055290 0.175568
16.77156 11.66877 7.65654 -0.917932 -0.215987 -0.727609
17.79343 15.52466 7.23595 0.053462 -0.090642 -0.009383
8.12417 9.78357 4.30577 0.021107 0.032320 0.049939
5.11528 10.69779 3.72244 0.049036 -0.121543 0.106342
10.85149 10.78628 5.44569 -0.546490 -0.197375 -0.162882
13.35529 9.42841 5.22215 0.568197 0.921028 0.605763
11.28409 8.41533 7.33997 -0.107113 -0.150085 -0.288717
18.30499 11.56299 6.66001 -0.000403 -0.115342 -0.834338
19.25710 14.54541 6.55942 0.128607 -0.009582 -0.001372
19.03410 8.43961 6.48436 0.216946 0.149020 -0.145949
17.07332 6.42409 5.42585 -0.163189 0.219411 -0.175547
16.90784 7.34513 8.35221 0.130200 -0.226751 -0.072826
8.50001 10.40196 2.81845 -0.132900 0.085677 -0.065396
9.29602 10.23517 5.37791 -0.069045 0.059514 0.094265
5.85164 11.24074 2.32359 -0.140616 0.130933 -0.268693
4.05168 11.89992 4.15034 -0.488697 0.055214 0.181413
17.92257 11.71809 5.02846 0.280525 0.200031 0.407790
18.81559 10.01683 6.88985 0.169704 -0.035487 0.079220
19.13838 14.29474 4.90522 0.002720 -0.000981 0.158543
20.65885 15.41164 6.79719 -0.015655 -0.172141 -0.422026
11.83803 9.46947 6.04265 -0.395266 -0.121688 0.043825
10.41405 9.18047 8.62704 0.407491 -0.087800 -0.109758
13.58689 11.22364 4.98092 2.697157 -1.297000 1.000709
17.65426 7.41829 6.75422 -0.015923 0.062883 0.063886
17.98249 7.72126 9.63519 0.555343 0.043675 0.340751
18.10504 5.16936 4.84270 -0.116474 -0.002935 0.139491
6.17094 9.96112 5.81174 -0.007339 0.004081 0.018731
6.76073 11.54663 5.28753 -0.009958 -0.008988 -0.000959
7.74887 10.85414 2.37323 0.110572 -0.091133 0.071791
7.91953 7.45287 5.20448 -0.009002 0.017747 0.021668
9.02863 7.53426 3.81902 -0.004080 0.011062 -0.009209
7.27468 7.58843 3.54750 -0.014407 -0.050802 -0.023556
3.37198 9.23513 2.70722 -0.001979 -0.017539 -0.015202
3.70003 8.76000 4.39017 0.007102 0.005134 -0.008810
4.83019 8.29630 3.10429 0.001188 0.013037 -0.009324
5.28465 11.68592 1.66715 0.139494 -0.096484 0.139698
3.19371 11.64291 4.54014 0.346507 0.087477 -0.159059
11.34238 11.17540 4.10313 -0.314423 0.002139 -0.058777
10.85345 11.95408 6.38298 0.046828 -0.063876 -0.011973
14.27244 8.60609 6.15125 -0.175172 0.452258 -0.450633
13.51231 8.85924 3.85159 -0.236085 -0.095307 -0.027571
10.34099 7.41139 6.74092 0.086587 0.070293 0.183644
12.49656 7.74697 7.90976 -0.096478 0.085480 -0.030074
9.47985 9.52032 8.44317 -0.318727 0.081083 -0.056954
10.89407 9.80818 9.26901 0.031431 -0.022658 0.006637
14.66172 11.24942 4.72972 -2.166379 0.719711 0.621296
13.43460 11.64731 5.95317 0.785280 -0.386316 -1.382292
19.23295 12.82668 8.32822 0.495008 0.163887 -0.078430
20.53846 12.51539 7.09203 0.010995 0.169861 0.138229
18.34762 12.48877 4.57954 -0.227873 -0.256070 0.322195
16.78453 11.65150 8.76214 0.155858 -0.069490 -0.396342
16.44539 10.66501 7.24822 -0.850779 0.766783 0.665531
16.13067 12.51244 7.27405 0.189945 -0.817877 0.360739
17.76855 16.53631 6.79733 0.033863 -0.050955 -0.005005
17.85876 15.64189 8.33120 0.026597 -0.020471 -0.053628
16.82074 15.05358 7.01807 0.114689 -0.035381 -0.022074
19.33320 15.04865 4.32985 0.014018 0.093966 -0.085444
20.65611 16.07642 7.48788 0.030189 0.418000 0.374230
19.35812 8.35298 5.01909 -0.014282 -0.081503 0.126784
20.21241 8.03971 7.30561 -0.012279 -0.156412 -0.034776
15.81523 5.79102 5.92007 0.040173 0.003039 0.002892
16.82412 7.29478 4.22953 0.024257 -0.099844 0.137849
15.80201 8.32503 8.49097 -0.103094 0.087559 -0.066339
16.39901 5.94841 8.52696 0.026839 0.075214 -0.020968
18.15467 8.70039 9.88540 -0.032239 -0.368589 -0.062636
18.79834 7.13312 9.85982 -0.445899 0.357062 -0.146182
18.84195 5.39173 4.18551 0.155893 0.073035 -0.168608
18.38916 4.40523 5.44757 0.009092 -0.100985 0.071947
-----------------------------------------------------------------------------------
total drift: -0.007006 -0.011119 -0.007019
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.3046039293 eV
energy without entropy= -382.3563356944 energy(sigma->0) = -382.32184785
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.495 0.013 2.180
2 0.672 1.505 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.673 1.504 0.013 2.190
5 0.668 1.494 0.016 2.179
6 0.670 1.497 0.017 2.184
7 0.667 0.962 0.335 1.964
8 0.673 0.965 0.323 1.961
9 0.681 0.963 0.268 1.912
10 0.683 0.955 0.214 1.853
11 0.677 0.972 0.229 1.878
12 0.669 0.973 0.343 1.986
13 0.671 0.955 0.316 1.941
14 0.672 0.961 0.275 1.908
15 0.678 0.977 0.235 1.890
16 0.680 0.981 0.237 1.898
17 1.244 2.948 0.010 4.202
18 1.237 2.972 0.005 4.213
19 1.242 2.951 0.010 4.203
20 1.245 2.943 0.010 4.198
21 1.244 2.933 0.010 4.187
22 1.233 2.983 0.004 4.220
23 1.243 2.951 0.010 4.203
24 1.245 2.951 0.011 4.207
25 0.974 2.201 0.006 3.181
26 0.965 2.231 0.014 3.211
27 0.995 2.095 0.014 3.104
28 0.975 2.190 0.006 3.171
29 0.960 2.233 0.013 3.205
30 0.965 2.236 0.014 3.216
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.147 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.153 0.006 0.000 0.159
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.152
44 0.146 0.001 0.000 0.147
45 0.151 0.001 0.000 0.151
46 0.151 0.001 0.000 0.152
47 0.150 0.001 0.000 0.151
48 0.163 0.004 0.000 0.167
49 0.161 0.004 0.000 0.165
50 0.142 0.003 0.000 0.145
51 0.150 0.003 0.000 0.154
52 0.158 0.002 0.000 0.160
53 0.158 0.002 0.000 0.161
54 0.147 0.006 0.000 0.152
55 0.159 0.002 0.000 0.161
56 0.155 0.002 0.000 0.158
57 0.156 0.002 0.000 0.158
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.158 0.006 0.000 0.165
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.150 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.151 0.001 0.000 0.152
69 0.159 0.004 0.000 0.163
70 0.157 0.004 0.000 0.161
71 0.162 0.004 0.000 0.167
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.08 55.59 3.01 91.68
total amount of memory used by VASP MPI-rank0 563025. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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): 675.517
User time (sec): 602.323
System time (sec): 73.194
Elapsed time (sec): 675.673
Maximum memory used (kb): 1304960.
Average memory used (kb): N/A
Minor page faults: 369548
Major page faults: 0
Voluntary context switches: 12451