iterations/neb0_image07_iter16_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 01:35:21
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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.270 0.396 0.282- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.642 0.640 0.481- 53 1.10 52 1.10 13 1.86 12 1.86
5 0.548 0.583 0.487- 56 1.09 55 1.09 57 1.10 12 1.85
6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.272 0.489 0.289- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.172 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.452 0.473 0.364- 45 1.48 44 1.50 27 1.73 25 1.73
11 0.378 0.421 0.490- 47 1.49 46 1.49 26 1.72 25 1.75
12 0.603 0.576 0.434- 22 1.64 21 1.66 5 1.85 4 1.86
13 0.640 0.726 0.437- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.633 0.423 0.430- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.568 0.321 0.360- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.563 0.368 0.554- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.285 0.522 0.192- 33 0.98 7 1.65
18 0.312 0.510 0.360- 9 1.65 7 1.65
19 0.196 0.561 0.156- 40 0.97 8 1.68
20 0.136 0.596 0.277- 41 0.97 8 1.67
21 0.600 0.584 0.325- 54 0.98 12 1.66
22 0.622 0.501 0.458- 12 1.64 14 1.64
23 0.635 0.715 0.326- 61 0.97 13 1.68
24 0.687 0.768 0.452- 62 0.97 13 1.67
25 0.398 0.475 0.407- 10 1.73 9 1.75 11 1.75
26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.72
27 0.471 0.555 0.366- 51 1.02 50 1.02 10 1.73
28 0.587 0.371 0.448- 14 1.73 15 1.75 16 1.76
29 0.598 0.386 0.641- 69 1.02 70 1.02 16 1.72
30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73
31 0.207 0.498 0.390- 1 1.10
32 0.226 0.577 0.355- 1 1.10
33 0.259 0.543 0.161- 17 0.98
34 0.265 0.373 0.348- 2 1.10
35 0.302 0.377 0.256- 2 1.10
36 0.243 0.379 0.238- 2 1.10
37 0.114 0.461 0.182- 3 1.10
38 0.124 0.437 0.295- 3 1.10
39 0.162 0.415 0.209- 3 1.10
40 0.178 0.584 0.113- 19 0.97
41 0.108 0.584 0.303- 20 0.97
42 0.380 0.558 0.276- 9 1.49
43 0.363 0.597 0.426- 9 1.49
44 0.477 0.422 0.418- 10 1.50
45 0.455 0.456 0.269- 10 1.48
46 0.347 0.372 0.450- 11 1.49
47 0.417 0.387 0.529- 11 1.49
48 0.317 0.476 0.564- 26 1.02
49 0.365 0.490 0.619- 26 1.02
50 0.497 0.568 0.326- 27 1.02
51 0.476 0.576 0.426- 27 1.02
52 0.638 0.641 0.554- 4 1.10
53 0.676 0.621 0.469- 4 1.10
54 0.612 0.626 0.302- 21 0.98
55 0.546 0.572 0.558- 5 1.09
56 0.529 0.544 0.455- 5 1.09
57 0.532 0.631 0.473- 5 1.10
58 0.591 0.827 0.452- 6 1.10
59 0.594 0.782 0.554- 6 1.10
60 0.560 0.753 0.466- 6 1.10
61 0.643 0.753 0.288- 23 0.97
62 0.688 0.803 0.497- 24 0.97
63 0.644 0.418 0.333- 14 1.50
64 0.672 0.403 0.485- 14 1.49
65 0.526 0.290 0.393- 15 1.49
66 0.560 0.365 0.280- 15 1.49
67 0.526 0.417 0.561- 16 1.49
68 0.546 0.298 0.566- 16 1.49
69 0.605 0.435 0.657- 29 1.02
70 0.625 0.357 0.655- 29 1.02
71 0.628 0.270 0.278- 30 1.02
72 0.612 0.221 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)
0.218224020 0.526317060 0.331137580
0.270223030 0.396158610 0.282309170
0.140018620 0.455080000 0.232417190
0.642336420 0.639706150 0.481428550
0.548065630 0.583096990 0.486895970
0.592020380 0.776622220 0.481421120
0.272176640 0.489352220 0.289389340
0.171552040 0.534802460 0.250128350
0.363639140 0.538533470 0.365293160
0.451579570 0.472984100 0.364380980
0.377878690 0.421400120 0.490155290
0.603488650 0.576086570 0.434365210
0.639620940 0.726183610 0.436657270
0.632746410 0.422980170 0.430074810
0.568016910 0.321464120 0.359639710
0.562675050 0.367557000 0.554396490
0.284753930 0.522340470 0.191508200
0.312151040 0.509701630 0.360240430
0.196055750 0.560726410 0.155898810
0.136207030 0.595845730 0.277145770
0.599712840 0.584117830 0.324504200
0.622240180 0.500917460 0.457843290
0.635245480 0.715365030 0.326167110
0.687173760 0.767581940 0.452315510
0.398020850 0.475411260 0.407271220
0.348831650 0.459172210 0.575331940
0.470723480 0.554504650 0.366269740
0.587456920 0.370881760 0.448158950
0.598059620 0.386309250 0.641249830
0.602865750 0.258827740 0.322107200
0.206643720 0.497681340 0.389610840
0.226108120 0.577132470 0.355305500
0.259257150 0.542518220 0.160758080
0.265065380 0.373135820 0.348115620
0.301936620 0.377081550 0.255569170
0.243447370 0.379035430 0.237631080
0.113502650 0.461273610 0.182357470
0.124476830 0.437336130 0.294606850
0.162424580 0.415268200 0.208803620
0.177540260 0.583731570 0.112651430
0.107818330 0.583525120 0.303184660
0.380002120 0.558487760 0.275558410
0.362539140 0.597296190 0.426400610
0.476852830 0.422366870 0.418350160
0.454942790 0.456055340 0.268542850
0.346554300 0.372260620 0.449540450
0.417481650 0.387174780 0.528976720
0.317258340 0.475689970 0.564247390
0.364853750 0.489591020 0.619191670
0.496822140 0.568263870 0.326362680
0.476264850 0.576387920 0.426439210
0.637816630 0.641015780 0.554421670
0.676258140 0.620897840 0.469078930
0.612397950 0.626209690 0.302253750
0.546437510 0.572423780 0.558280860
0.528553840 0.543565430 0.455475190
0.531686390 0.631236720 0.472667240
0.591253840 0.827046460 0.451989770
0.594058430 0.782159810 0.554365080
0.559937810 0.752510440 0.466216350
0.643304400 0.752775160 0.288244370
0.687555850 0.802600590 0.496948680
0.644300510 0.418062160 0.333282970
0.671965870 0.402787480 0.484835590
0.526166480 0.289731730 0.392515260
0.559724110 0.364517060 0.280208170
0.525615720 0.417003550 0.561336670
0.545565120 0.298087300 0.566455590
0.604540130 0.434893380 0.656616580
0.625056030 0.357211500 0.654795710
0.627508170 0.270062070 0.278039950
0.612421580 0.221182970 0.363472870
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)
0.21822402 0.52631706 0.33113758
0.27022303 0.39615861 0.28230917
0.14001862 0.45508000 0.23241719
0.64233642 0.63970615 0.48142855
0.54806563 0.58309699 0.48689597
0.59202038 0.77662222 0.48142112
0.27217664 0.48935222 0.28938934
0.17155204 0.53480246 0.25012835
0.36363914 0.53853347 0.36529316
0.45157957 0.47298410 0.36438098
0.37787869 0.42140012 0.49015529
0.60348865 0.57608657 0.43436521
0.63962094 0.72618361 0.43665727
0.63274641 0.42298017 0.43007481
0.56801691 0.32146412 0.35963971
0.56267505 0.36755700 0.55439649
0.28475393 0.52234047 0.19150820
0.31215104 0.50970163 0.36024043
0.19605575 0.56072641 0.15589881
0.13620703 0.59584573 0.27714577
0.59971284 0.58411783 0.32450420
0.62224018 0.50091746 0.45784329
0.63524548 0.71536503 0.32616711
0.68717376 0.76758194 0.45231551
0.39802085 0.47541126 0.40727122
0.34883165 0.45917221 0.57533194
0.47072348 0.55450465 0.36626974
0.58745692 0.37088176 0.44815895
0.59805962 0.38630925 0.64124983
0.60286575 0.25882774 0.32210720
0.20664372 0.49768134 0.38961084
0.22610812 0.57713247 0.35530550
0.25925715 0.54251822 0.16075808
0.26506538 0.37313582 0.34811562
0.30193662 0.37708155 0.25556917
0.24344737 0.37903543 0.23763108
0.11350265 0.46127361 0.18235747
0.12447683 0.43733613 0.29460685
0.16242458 0.41526820 0.20880362
0.17754026 0.58373157 0.11265143
0.10781833 0.58352512 0.30318466
0.38000212 0.55848776 0.27555841
0.36253914 0.59729619 0.42640061
0.47685283 0.42236687 0.41835016
0.45494279 0.45605534 0.26854285
0.34655430 0.37226062 0.44954045
0.41748165 0.38717478 0.52897672
0.31725834 0.47568997 0.56424739
0.36485375 0.48959102 0.61919167
0.49682214 0.56826387 0.32636268
0.47626485 0.57638792 0.42643921
0.63781663 0.64101578 0.55442167
0.67625814 0.62089784 0.46907893
0.61239795 0.62620969 0.30225375
0.54643751 0.57242378 0.55828086
0.52855384 0.54356543 0.45547519
0.53168639 0.63123672 0.47266724
0.59125384 0.82704646 0.45198977
0.59405843 0.78215981 0.55436508
0.55993781 0.75251044 0.46621635
0.64330440 0.75277516 0.28824437
0.68755585 0.80260059 0.49694868
0.64430051 0.41806216 0.33328297
0.67196587 0.40278748 0.48483559
0.52616648 0.28973173 0.39251526
0.55972411 0.36451706 0.28020817
0.52561572 0.41700355 0.56133667
0.54556512 0.29808730 0.56645559
0.60454013 0.43489338 0.65661658
0.62505603 0.35721150 0.65479571
0.62750817 0.27006207 0.27803995
0.61242158 0.22118297 0.36347287
position of ions in cartesian coordinates (Angst):
6.54672060 10.52634120 4.96706370
8.10669090 7.92317220 4.23463755
4.20055860 9.10160000 3.48625785
19.27009260 12.79412300 7.22142825
16.44196890 11.66193980 7.30343955
17.76061140 15.53244440 7.22131680
8.16529920 9.78704440 4.34084010
5.14656120 10.69604920 3.75192525
10.90917420 10.77066940 5.47939740
13.54738710 9.45968200 5.46571470
11.33636070 8.42800240 7.35232935
18.10465950 11.52173140 6.51547815
19.18862820 14.52367220 6.54985905
18.98239230 8.45960340 6.45112215
17.04050730 6.42928240 5.39459565
16.88025150 7.35114000 8.31594735
8.54261790 10.44680940 2.87262300
9.36453120 10.19403260 5.40360645
5.88167250 11.21452820 2.33848215
4.08621090 11.91691460 4.15718655
17.99138520 11.68235660 4.86756300
18.66720540 10.01834920 6.86764935
19.05736440 14.30730060 4.89250665
20.61521280 15.35163880 6.78473265
11.94062550 9.50822520 6.10906830
10.46494950 9.18344420 8.62997910
14.12170440 11.09009300 5.49404610
17.62370760 7.41763520 6.72238425
17.94178860 7.72618500 9.61874745
18.08597250 5.17655480 4.83160800
6.19931160 9.95362680 5.84416260
6.78324360 11.54264940 5.32958250
7.77771450 10.85036440 2.41137120
7.95196140 7.46271640 5.22173430
9.05809860 7.54163100 3.83353755
7.30342110 7.58070860 3.56446620
3.40507950 9.22547220 2.73536205
3.73430490 8.74672260 4.41910275
4.87273740 8.30536400 3.13205430
5.32620780 11.67463140 1.68977145
3.23454990 11.67050240 4.54776990
11.40006360 11.16975520 4.13337615
10.87617420 11.94592380 6.39600915
14.30558490 8.44733740 6.27525240
13.64828370 9.12110680 4.02814275
10.39662900 7.44521240 6.74310675
12.52444950 7.74349560 7.93465080
9.51775020 9.51379940 8.46371085
10.94561250 9.79182040 9.28787505
14.90466420 11.36527740 4.89544020
14.28794550 11.52775840 6.39658815
19.13449890 12.82031560 8.31632505
20.28774420 12.41795680 7.03618395
18.37193850 12.52419380 4.53380625
16.39312530 11.44847560 8.37421290
15.85661520 10.87130860 6.83212785
15.95059170 12.62473440 7.09000860
17.73761520 16.54092920 6.77984655
17.82175290 15.64319620 8.31547620
16.79813430 15.05020880 6.99324525
19.29913200 15.05550320 4.32366555
20.62667550 16.05201180 7.45423020
19.32901530 8.36124320 4.99924455
20.15897610 8.05574960 7.27253385
15.78499440 5.79463460 5.88772890
16.79172330 7.29034120 4.20312255
15.76847160 8.34007100 8.42005005
16.36695360 5.96174600 8.49683385
18.13620390 8.69786760 9.84924870
18.75168090 7.14423000 9.82193565
18.82524510 5.40124140 4.17059925
18.37264740 4.42365940 5.45209305
--------------------------------------------------------------------------------------------------------
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 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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 2386
Maximum index for augmentation-charges 1424 (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) : 0.1452380E+04 (-0.4424432E+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 = 15098.75515923
-Hartree energ DENC = -20612.58590737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48640360
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03062771
eigenvalues EBANDS = -1104.09518380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.37979614 eV
energy without entropy = 1452.41042385 energy(sigma->0) = 1452.39000538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223501E+04 (-0.1147516E+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 = 15098.75515923
-Hartree energ DENC = -20612.58590737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48640360
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05379303
eigenvalues EBANDS = -2327.68089701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 228.87850367 eV
energy without entropy = 228.82471064 energy(sigma->0) = 228.86057266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5901352E+03 (-0.5867094E+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 = 15098.75515923
-Hartree energ DENC = -20612.58590737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48640360
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03159178
eigenvalues EBANDS = -2917.79392821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.25672878 eV
energy without entropy = -361.28832056 energy(sigma->0) = -361.26725938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7171312E+02 (-0.7144856E+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 = 15098.75515923
-Hartree energ DENC = -20612.58590737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48640360
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03902210
eigenvalues EBANDS = -2989.51447557
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.96984582 eV
energy without entropy = -433.00886793 energy(sigma->0) = -432.98285319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1620492E+01 (-0.1617823E+01)
number of electron 183.9999980 magnetization
augmentation part 8.2818513 magnetization
Broyden mixing:
rms(total) = 0.42685E+01 rms(broyden)= 0.42660E+01
rms(prec ) = 0.44280E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.75515923
-Hartree energ DENC = -20612.58590737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.48640360
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03942359
eigenvalues EBANDS = -2991.13536894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.59033770 eV
energy without entropy = -434.62976129 energy(sigma->0) = -434.60347889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4585067E+02 (-0.1474287E+02)
number of electron 183.9999977 magnetization
augmentation part 6.3889311 magnetization
Broyden mixing:
rms(total) = 0.20833E+01 rms(broyden)= 0.20825E+01
rms(prec ) = 0.21216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1537
1.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.75515923
-Hartree energ DENC = -21040.82647445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.71401943
PAW double counting = 10148.29534764 -10002.81002671
entropy T*S EENTRO = 0.04660996
eigenvalues EBANDS = -2537.15601261
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.73967192 eV
energy without entropy = -388.78628188 energy(sigma->0) = -388.75520857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3468984E+01 (-0.1317637E+01)
number of electron 183.9999978 magnetization
augmentation part 6.1009434 magnetization
Broyden mixing:
rms(total) = 0.10415E+01 rms(broyden)= 0.10412E+01
rms(prec ) = 0.10668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
1.2898 1.2898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.75515923
-Hartree energ DENC = -21184.33920877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.89821396
PAW double counting = 15084.75936630 -14940.00717539
entropy T*S EENTRO = 0.03860470
eigenvalues EBANDS = -2397.61735325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.27068762 eV
energy without entropy = -385.30929232 energy(sigma->0) = -385.28355585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1438233E+01 (-0.2608076E+00)
number of electron 183.9999976 magnetization
augmentation part 6.1960240 magnetization
Broyden mixing:
rms(total) = 0.43410E+00 rms(broyden)= 0.43403E+00
rms(prec ) = 0.45303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
2.2458 1.0701 1.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.75515923
-Hartree energ DENC = -21258.73373989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.87990556
PAW double counting = 17337.20057566 -17192.66504451
entropy T*S EENTRO = 0.03957506
eigenvalues EBANDS = -2325.55059113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.83245442 eV
energy without entropy = -383.87202949 energy(sigma->0) = -383.84564611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5435569E+00 (-0.1060832E+00)
number of electron 183.9999976 magnetization
augmentation part 6.1692791 magnetization
Broyden mixing:
rms(total) = 0.13166E+00 rms(broyden)= 0.13151E+00
rms(prec ) = 0.15170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3307
2.2793 1.1394 0.9520 0.9520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.75515923
-Hartree energ DENC = -21339.84738607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.92735818
PAW double counting = 18999.43055807 -18855.19735964
entropy T*S EENTRO = 0.03843380
eigenvalues EBANDS = -2247.63736672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28889754 eV
energy without entropy = -383.32733134 energy(sigma->0) = -383.30170881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.8027069E-01 (-0.3302183E-01)
number of electron 183.9999977 magnetization
augmentation part 6.1612062 magnetization
Broyden mixing:
rms(total) = 0.10302E+00 rms(broyden)= 0.10280E+00
rms(prec ) = 0.11974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1927
2.3128 1.1495 0.9410 0.7800 0.7800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.75515923
-Hartree energ DENC = -21359.63765923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45395301
PAW double counting = 19087.51950817 -18943.26043881
entropy T*S EENTRO = 0.05276758
eigenvalues EBANDS = -2228.33362240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20862685 eV
energy without entropy = -383.26139443 energy(sigma->0) = -383.22621604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2281706E-01 (-0.1188725E-01)
number of electron 183.9999976 magnetization
augmentation part 6.1560649 magnetization
Broyden mixing:
rms(total) = 0.73324E-01 rms(broyden)= 0.73112E-01
rms(prec ) = 0.90038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1856
2.2105 1.5572 1.0664 1.0664 0.6066 0.6066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.75515923
-Hartree energ DENC = -21369.15704583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68077666
PAW double counting = 19124.08855621 -18979.80938481
entropy T*S EENTRO = 0.05077228
eigenvalues EBANDS = -2219.03634912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18580979 eV
energy without entropy = -383.23658207 energy(sigma->0) = -383.20273388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2334288E-01 (-0.8209267E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1574715 magnetization
Broyden mixing:
rms(total) = 0.74672E-01 rms(broyden)= 0.74532E-01
rms(prec ) = 0.88300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1240
2.1105 1.8272 1.0625 1.0625 0.7136 0.7136 0.3782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.75515923
-Hartree energ DENC = -21385.37410399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92468319
PAW double counting = 19104.06809113 -18959.72874640
entropy T*S EENTRO = 0.05482623
eigenvalues EBANDS = -2203.10408190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16246691 eV
energy without entropy = -383.21729314 energy(sigma->0) = -383.18074232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.6767289E-02 (-0.1512816E-01)
number of electron 183.9999977 magnetization
augmentation part 6.1533549 magnetization
Broyden mixing:
rms(total) = 0.74303E-01 rms(broyden)= 0.74048E-01
rms(prec ) = 0.86604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1798
2.3738 2.3738 1.1206 1.1206 0.8972 0.6512 0.4507 0.4507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.75515923
-Hartree energ DENC = -21392.88434299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05871080
PAW double counting = 19097.25093836 -18952.89662439
entropy T*S EENTRO = 0.05124588
eigenvalues EBANDS = -2195.73249211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15569962 eV
energy without entropy = -383.20694550 energy(sigma->0) = -383.17278158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1638117E-01 (-0.3789509E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1520485 magnetization
Broyden mixing:
rms(total) = 0.42419E-01 rms(broyden)= 0.42173E-01
rms(prec ) = 0.51998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2048
2.7172 2.7172 1.0756 1.0756 0.9884 0.7162 0.7162 0.4185 0.4185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.75515923
-Hartree energ DENC = -21411.94059534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35356460
PAW double counting = 19084.18294945 -18939.78281487
entropy T*S EENTRO = 0.05058472
eigenvalues EBANDS = -2176.99987184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13931845 eV
energy without entropy = -383.18990317 energy(sigma->0) = -383.15618002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7617985E-03 (-0.4314603E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1511043 magnetization
Broyden mixing:
rms(total) = 0.29290E-01 rms(broyden)= 0.29119E-01
rms(prec ) = 0.36284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1923
3.0443 2.5723 1.1207 1.1207 0.9646 0.8166 0.7419 0.7419 0.4000 0.4000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.75515923
-Hartree energ DENC = -21425.18345412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53821659
PAW double counting = 19067.07993794 -18922.65757604
entropy T*S EENTRO = 0.05168273
eigenvalues EBANDS = -2163.96422859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13855665 eV
energy without entropy = -383.19023938 energy(sigma->0) = -383.15578423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6900862E-02 (-0.1226158E-02)
number of electron 183.9999976 magnetization
augmentation part 6.1499857 magnetization
Broyden mixing:
rms(total) = 0.23717E-01 rms(broyden)= 0.23656E-01
rms(prec ) = 0.28635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
3.4178 2.5222 1.2601 1.2601 1.0434 1.0434 0.6712 0.6712 0.4040 0.4040
0.4564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.75515923
-Hartree energ DENC = -21432.29938416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60331195
PAW double counting = 19054.17790551 -18909.75208809
entropy T*S EENTRO = 0.05037404
eigenvalues EBANDS = -2156.92244158
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14545751 eV
energy without entropy = -383.19583155 energy(sigma->0) = -383.16224886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6413964E-02 (-0.3944974E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1484435 magnetization
Broyden mixing:
rms(total) = 0.14352E-01 rms(broyden)= 0.14294E-01
rms(prec ) = 0.18297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2199
3.8092 2.4701 1.4356 1.2075 1.2075 0.9696 0.9696 0.6710 0.6710 0.4014
0.4014 0.4252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.75515923
-Hartree energ DENC = -21439.27721821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66254388
PAW double counting = 19041.11034554 -18896.68072471
entropy T*S EENTRO = 0.05021393
eigenvalues EBANDS = -2150.01389674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15187148 eV
energy without entropy = -383.20208541 energy(sigma->0) = -383.16860946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8351974E-02 (-0.3488637E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1483308 magnetization
Broyden mixing:
rms(total) = 0.10401E-01 rms(broyden)= 0.10362E-01
rms(prec ) = 0.12984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3157
4.5467 2.4094 2.4094 1.1848 1.0552 1.0552 0.9493 0.9493 0.6546 0.6546
0.4011 0.4011 0.4331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.75515923
-Hartree energ DENC = -21445.25959813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70099394
PAW double counting = 19034.36127010 -18889.92947374
entropy T*S EENTRO = 0.05013970
eigenvalues EBANDS = -2144.08042017
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16022345 eV
energy without entropy = -383.21036316 energy(sigma->0) = -383.17693669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9496099E-02 (-0.1595483E-03)
number of electron 183.9999976 magnetization
augmentation part 6.1487345 magnetization
Broyden mixing:
rms(total) = 0.52378E-02 rms(broyden)= 0.52184E-02
rms(prec ) = 0.68394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3774
5.4541 2.5710 2.4916 1.1195 1.1195 1.1453 0.9344 0.9344 0.9618 0.6560
0.6560 0.4008 0.4008 0.4390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.75515923
-Hartree energ DENC = -21450.43927026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71587013
PAW double counting = 19030.03333560 -18885.60011127
entropy T*S EENTRO = 0.05024073
eigenvalues EBANDS = -2138.92664930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16971955 eV
energy without entropy = -383.21996028 energy(sigma->0) = -383.18646646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5866672E-02 (-0.6434494E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1490288 magnetization
Broyden mixing:
rms(total) = 0.37665E-02 rms(broyden)= 0.37605E-02
rms(prec ) = 0.48311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4047
5.8262 2.5618 2.5618 1.3495 1.3495 1.1717 1.0114 1.0114 0.8356 0.8356
0.6573 0.6573 0.4008 0.4008 0.4400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.75515923
-Hartree energ DENC = -21452.70988158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72019411
PAW double counting = 19030.09178975 -18885.65723489
entropy T*S EENTRO = 0.05038843
eigenvalues EBANDS = -2136.66770686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17558622 eV
energy without entropy = -383.22597466 energy(sigma->0) = -383.19238237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6991502E-02 (-0.4573087E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1484404 magnetization
Broyden mixing:
rms(total) = 0.25990E-02 rms(broyden)= 0.25974E-02
rms(prec ) = 0.33190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
6.6632 3.2552 2.3703 2.1267 1.1974 1.1974 0.9598 0.9598 0.9489 0.9489
0.8002 0.6514 0.6514 0.4008 0.4008 0.4396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.75515923
-Hartree energ DENC = -21453.86262601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.71575683
PAW double counting = 19037.37617076 -18892.94185138
entropy T*S EENTRO = 0.05040055
eigenvalues EBANDS = -2135.51729331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18257773 eV
energy without entropy = -383.23297828 energy(sigma->0) = -383.19937791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4560085E-02 (-0.2271701E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1483828 magnetization
Broyden mixing:
rms(total) = 0.24394E-02 rms(broyden)= 0.24354E-02
rms(prec ) = 0.28368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5125
7.1048 3.3382 2.2754 2.2754 1.0673 1.0673 1.1332 1.1332 1.0317 1.0317
0.8545 0.8545 0.6523 0.6523 0.4008 0.4008 0.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.75515923
-Hartree energ DENC = -21454.64741157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70755514
PAW double counting = 19041.03688021 -18896.60206644
entropy T*S EENTRO = 0.05030280
eigenvalues EBANDS = -2134.72926278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18713781 eV
energy without entropy = -383.23744061 energy(sigma->0) = -383.20390541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1692407E-02 (-0.9728278E-05)
number of electron 183.9999976 magnetization
augmentation part 6.1486866 magnetization
Broyden mixing:
rms(total) = 0.18874E-02 rms(broyden)= 0.18784E-02
rms(prec ) = 0.22482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5714
7.5801 3.8435 2.4173 2.4173 1.4176 0.9980 0.9980 1.2121 1.1323 1.1323
0.9536 0.8194 0.8194 0.6516 0.6516 0.4008 0.4008 0.4396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.75515923
-Hartree energ DENC = -21454.85631406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70414752
PAW double counting = 19040.26966370 -18895.83422463
entropy T*S EENTRO = 0.05045003
eigenvalues EBANDS = -2134.51941761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18883022 eV
energy without entropy = -383.23928025 energy(sigma->0) = -383.20564689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1969160E-02 (-0.1066471E-04)
number of electron 183.9999976 magnetization
augmentation part 6.1485670 magnetization
Broyden mixing:
rms(total) = 0.71533E-03 rms(broyden)= 0.71207E-03
rms(prec ) = 0.88245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5926
7.8611 4.2796 2.5166 2.5166 1.7286 1.2241 1.0146 1.0146 1.0279 1.0279
0.9651 0.9651 0.7860 0.7860 0.6521 0.6521 0.4008 0.4008 0.4396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.75515923
-Hartree energ DENC = -21455.01586394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70112356
PAW double counting = 19041.60928397 -18897.17420945
entropy T*S EENTRO = 0.05037595
eigenvalues EBANDS = -2134.35837430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19079938 eV
energy without entropy = -383.24117533 energy(sigma->0) = -383.20759136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6014933E-03 (-0.2549571E-05)
number of electron 183.9999976 magnetization
augmentation part 6.1485081 magnetization
Broyden mixing:
rms(total) = 0.76579E-03 rms(broyden)= 0.76417E-03
rms(prec ) = 0.89347E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6229
8.1163 4.7846 2.6195 2.6195 1.8883 1.0559 1.0559 1.0974 1.0974 1.1867
1.0166 0.8253 0.8253 0.9098 0.8163 0.6514 0.6514 0.4008 0.4008 0.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.75515923
-Hartree energ DENC = -21455.06767151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70040244
PAW double counting = 19041.65776577 -18897.22286986
entropy T*S EENTRO = 0.05037281
eigenvalues EBANDS = -2134.30626535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19140087 eV
energy without entropy = -383.24177368 energy(sigma->0) = -383.20819181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4072306E-03 (-0.1416380E-05)
number of electron 183.9999976 magnetization
augmentation part 6.1484606 magnetization
Broyden mixing:
rms(total) = 0.69616E-03 rms(broyden)= 0.69581E-03
rms(prec ) = 0.79647E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6420
8.2330 5.2347 2.6807 2.6807 1.6590 1.6590 1.0296 1.0296 1.1947 1.1032
1.1032 0.9880 0.9880 0.7910 0.7910 0.7720 0.6521 0.6521 0.4008 0.4008
0.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.75515923
-Hartree energ DENC = -21455.09254718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69995179
PAW double counting = 19041.29320658 -18896.85842709
entropy T*S EENTRO = 0.05036478
eigenvalues EBANDS = -2134.28122180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19180810 eV
energy without entropy = -383.24217288 energy(sigma->0) = -383.20859636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1921115E-03 (-0.8117931E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1484668 magnetization
Broyden mixing:
rms(total) = 0.26331E-03 rms(broyden)= 0.26126E-03
rms(prec ) = 0.31729E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6884
8.4322 5.5135 3.0667 2.6133 2.0806 1.8863 1.1154 1.1154 1.2548 1.0293
1.0293 1.0591 1.0591 0.8316 0.8316 0.8403 0.8403 0.6521 0.6521 0.4008
0.4008 0.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.75515923
-Hartree energ DENC = -21455.11543994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69990452
PAW double counting = 19040.92923892 -18896.49446511
entropy T*S EENTRO = 0.05037326
eigenvalues EBANDS = -2134.25847669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19200021 eV
energy without entropy = -383.24237348 energy(sigma->0) = -383.20879130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1516665E-03 (-0.5899778E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1484805 magnetization
Broyden mixing:
rms(total) = 0.30276E-03 rms(broyden)= 0.30196E-03
rms(prec ) = 0.33527E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7029
8.5337 5.8593 3.3499 2.4462 2.4462 1.7537 1.1121 1.1121 1.2166 1.2166
1.0355 1.0355 1.0549 1.0549 0.9801 0.8050 0.8050 0.8052 0.6520 0.6520
0.4008 0.4008 0.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.75515923
-Hartree energ DENC = -21455.14188407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69995101
PAW double counting = 19040.26836112 -18895.83354463
entropy T*S EENTRO = 0.05036191
eigenvalues EBANDS = -2134.23226204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19215188 eV
energy without entropy = -383.24251379 energy(sigma->0) = -383.20893918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4231134E-04 (-0.2900579E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1484978 magnetization
Broyden mixing:
rms(total) = 0.30551E-03 rms(broyden)= 0.30500E-03
rms(prec ) = 0.33594E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6848
8.5338 5.9599 3.5468 2.4859 2.4859 1.8715 1.1710 1.1710 1.2293 1.2293
1.0186 1.0186 0.4008 0.4008 1.0491 1.0491 0.6519 0.6519 0.8795 0.8795
0.8016 0.8016 0.4397 0.7070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.75515923
-Hartree energ DENC = -21455.15066348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69991854
PAW double counting = 19040.31593342 -18895.88109542
entropy T*S EENTRO = 0.05036833
eigenvalues EBANDS = -2134.22352041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19219419 eV
energy without entropy = -383.24256252 energy(sigma->0) = -383.20898363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1997269E-04 (-0.1027898E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1485009 magnetization
Broyden mixing:
rms(total) = 0.26320E-03 rms(broyden)= 0.26316E-03
rms(prec ) = 0.29124E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7417
8.7288 6.2357 3.9571 2.5986 2.5986 2.1191 1.3699 1.3699 1.0296 1.0296
1.2211 1.2211 1.0729 1.0729 1.0805 1.0805 0.4008 0.4008 0.6520 0.6520
0.4397 0.8218 0.8218 0.7835 0.7835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.75515923
-Hartree energ DENC = -21455.15704340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69997294
PAW double counting = 19040.33382744 -18895.89897967
entropy T*S EENTRO = 0.05036951
eigenvalues EBANDS = -2134.21722581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19221416 eV
energy without entropy = -383.24258367 energy(sigma->0) = -383.20900400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2461639E-04 (-0.1708038E-06)
number of electron 183.9999976 magnetization
augmentation part 6.1484835 magnetization
Broyden mixing:
rms(total) = 0.93811E-04 rms(broyden)= 0.92725E-04
rms(prec ) = 0.10009E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7389
8.7900 6.5202 4.2781 2.6676 2.5820 1.8291 1.8291 1.2952 1.2952 1.2456
1.0235 1.0235 1.1120 1.1120 1.0017 1.0017 0.4008 0.4008 0.4397 0.6520
0.6520 0.8218 0.8218 0.8252 0.8252 0.7647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.75515923
-Hartree energ DENC = -21455.16751202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70008441
PAW double counting = 19040.50970326 -18896.07487997
entropy T*S EENTRO = 0.05036961
eigenvalues EBANDS = -2134.20686890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19223878 eV
energy without entropy = -383.24260839 energy(sigma->0) = -383.20902865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5770116E-05 (-0.4621240E-07)
number of electron 183.9999976 magnetization
augmentation part 6.1484835 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15098.75515923
-Hartree energ DENC = -21455.16816158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.70002201
PAW double counting = 19040.48261786 -18896.04778054
entropy T*S EENTRO = 0.05036893
eigenvalues EBANDS = -2134.20617605
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19224455 eV
energy without entropy = -383.24261348 energy(sigma->0) = -383.20903419
--------------------------------------------------------------------------------------------------------
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 -57.5631 2 -57.3989 3 -57.9519 4 -57.6414 5 -57.5254
6 -58.0380 7 -93.0395 8 -93.5034 9 -93.0119 10 -92.7486
11 -92.7367 12 -93.1792 13 -93.5975 14 -93.1418 15 -92.8014
16 -92.7789 17 -79.3411 18 -79.6757 19 -80.4153 20 -80.2318
21 -79.6109 22 -79.8545 23 -80.5243 24 -80.3082 25 -71.9614
26 -72.1869 27 -72.2075 28 -71.9293 29 -72.1505 30 -72.2993
31 -41.6814 32 -41.5873 33 -43.3894 34 -41.1953 35 -41.1504
36 -41.2563 37 -41.7492 38 -41.7840 39 -41.7178 40 -44.7400
41 -44.6792 42 -39.7105 43 -39.7079 44 -39.7594 45 -39.7710
46 -39.6857 47 -39.7786 48 -42.8983 49 -42.9175 50 -42.8269
51 -42.9668 52 -41.8008 53 -41.7313 54 -43.6054 55 -41.5019
56 -41.5314 57 -41.5910 58 -41.8293 59 -41.8587 60 -41.8071
61 -44.8410 62 -44.7517 63 -39.9193 64 -39.8432 65 -39.8235
66 -39.8021 67 -39.7315 68 -39.7841 69 -42.8996 70 -42.9000
71 -43.0208 72 -43.0387
E-fermi : -5.1726 XC(G=0): -1.0222 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0836 2.00000
2 -24.9932 2.00000
3 -24.5347 2.00000
4 -24.4378 2.00000
5 -24.2259 2.00000
6 -24.0346 2.00000
7 -23.7139 2.00000
8 -23.5019 2.00000
9 -20.5927 2.00000
10 -20.5065 2.00000
11 -20.3380 2.00000
12 -20.3166 2.00000
13 -19.5614 2.00000
14 -19.5482 2.00000
15 -17.3511 2.00000
16 -17.2101 2.00000
17 -16.9077 2.00000
18 -16.6793 2.00000
19 -16.4971 2.00000
20 -16.2531 2.00000
21 -13.7494 2.00000
22 -13.5784 2.00000
23 -13.4020 2.00000
24 -13.2122 2.00000
25 -12.8271 2.00000
26 -12.7538 2.00000
27 -12.5883 2.00000
28 -12.4988 2.00000
29 -12.2888 2.00000
30 -12.1197 2.00000
31 -11.7334 2.00000
32 -11.5996 2.00000
33 -11.4350 2.00000
34 -11.3183 2.00000
35 -11.2970 2.00000
36 -11.1682 2.00000
37 -10.5881 2.00000
38 -10.5254 2.00000
39 -10.2816 2.00000
40 -10.1648 2.00000
41 -10.0760 2.00000
42 -9.9072 2.00000
43 -9.8800 2.00000
44 -9.7678 2.00000
45 -9.6931 2.00000
46 -9.6780 2.00000
47 -9.5920 2.00000
48 -9.5322 2.00000
49 -9.4442 2.00000
50 -9.4134 2.00000
51 -9.3469 2.00000
52 -9.2653 2.00000
53 -9.1593 2.00000
54 -9.0762 2.00000
55 -9.0600 2.00000
56 -8.9090 2.00000
57 -8.8515 2.00000
58 -8.6913 2.00000
59 -8.6553 2.00000
60 -8.6185 2.00000
61 -8.4997 2.00000
62 -8.4525 2.00000
63 -8.2040 2.00000
64 -8.1648 2.00000
65 -8.1388 2.00000
66 -8.0476 2.00000
67 -7.9085 2.00000
68 -7.9025 2.00000
69 -7.8621 2.00000
70 -7.7725 2.00000
71 -7.5468 2.00000
72 -7.4717 2.00000
73 -7.4528 2.00000
74 -7.3387 2.00000
75 -7.2235 2.00000
76 -7.1254 2.00000
77 -7.0437 2.00000
78 -7.0073 2.00000
79 -6.9029 2.00000
80 -6.8355 2.00000
81 -6.8207 2.00000
82 -6.7264 2.00000
83 -6.7014 2.00000
84 -6.5313 2.00000
85 -6.1438 2.00000
86 -6.0611 2.00000
87 -5.9149 2.00000
88 -5.8614 2.00001
89 -5.3833 2.05967
90 -5.3749 2.05250
91 -5.3396 1.99695
92 -5.3048 1.89086
93 -0.8363 -0.00000
94 -0.7503 -0.00000
95 -0.3896 -0.00000
96 -0.2805 -0.00000
97 -0.1860 -0.00000
98 -0.1090 -0.00000
99 -0.0329 -0.00000
100 0.0186 -0.00000
101 0.1647 0.00000
102 0.2580 0.00000
103 0.2782 0.00000
104 0.3486 0.00000
105 0.3890 0.00000
106 0.4167 0.00000
107 0.5238 0.00000
108 0.5585 0.00000
109 0.5848 0.00000
110 0.6258 0.00000
111 0.6711 0.00000
112 0.6784 0.00000
113 0.6969 0.00000
114 0.7170 0.00000
115 0.7599 0.00000
116 0.7988 0.00000
117 0.8135 0.00000
118 0.8311 0.00000
119 0.8523 0.00000
120 0.8756 0.00000
121 0.9132 0.00000
122 0.9288 0.00000
123 0.9649 0.00000
124 1.0654 0.00000
125 1.0814 0.00000
126 1.0874 0.00000
127 1.1078 0.00000
128 1.1475 0.00000
129 1.1578 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
10.178 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.439 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.006 8.444 -0.003 0.005 -18.658 0.005 -0.009
-0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.650 0.003
0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.636
total augmentation occupancy for first ion, spin component: 1
7.248 -3.070 0.100 0.203 -0.035 0.015 0.032 -0.006
-3.070 1.328 -0.076 -0.160 0.034 -0.008 -0.018 0.004
0.100 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.035 0.034 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4884.99728 4475.57000 5738.17512 702.85109 -468.18876 1264.35182
Hartree 6838.13038 6610.02346 8007.01525 605.68779 -397.16297 1217.05936
E(xc) -724.17680 -724.61145 -724.40751 0.26755 -0.30701 0.02022
Local -13712.51193-13074.99048-15715.07789 -1301.77949 843.85418 -2483.81982
n-local -65.24508 -62.46526 -64.19385 -0.64734 -0.13444 -2.13374
augment 10.85834 10.16315 10.05649 -0.32851 1.43216 -0.00265
Kinetic 2748.19504 2743.49416 2726.01113 -5.04734 21.14900 5.83844
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.9900301 -10.0536756 -9.6585151 1.0037490 0.6421651 1.3136309
in kB -1.2443631 -1.7897524 -1.7194060 0.1786871 0.1143180 0.2338522
external PRESSURE = -1.5845071 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.875E+02 -.192E+02 -.266E+02 -.943E+02 0.214E+02 0.255E+02 0.675E+01 -.225E+01 0.114E+01 -.109E-03 0.433E-04 -.829E-05
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0.123E+02 -.561E+01 -.850E+02 -.124E+02 0.463E+01 0.906E+02 0.328E+00 0.114E+01 -.535E+01 0.331E-04 -.165E-04 0.572E-04
0.298E+02 0.265E+02 -.308E+00 -.329E+02 -.307E+02 -.208E+01 0.296E+01 0.408E+01 0.238E+01 0.743E-04 -.487E-04 0.358E-04
0.384E+02 -.695E+02 -.106E+02 -.407E+02 0.741E+02 0.967E+01 0.236E+01 -.465E+01 0.101E+01 0.294E-04 0.320E-04 0.301E-04
0.104E+02 -.827E+02 0.141E+02 -.106E+02 0.876E+02 -.162E+02 0.171E+00 -.493E+01 0.214E+01 0.510E-05 -.280E-04 0.185E-04
0.334E+01 -.364E+02 -.737E+02 -.312E+01 0.370E+02 0.790E+02 -.227E+00 -.559E+00 -.532E+01 0.536E-05 -.184E-04 0.457E-04
0.612E+02 -.166E+02 -.254E+00 -.660E+02 0.143E+02 -.850E+00 0.474E+01 0.232E+01 0.111E+01 0.697E-05 -.211E-04 0.173E-04
-.366E+02 -.895E+02 0.871E+02 0.387E+02 0.957E+02 -.921E+02 -.206E+01 -.627E+01 0.503E+01 0.224E-04 0.553E-05 -.549E-04
-.383E+02 -.907E+02 -.711E+02 0.387E+02 0.967E+02 0.768E+02 -.348E+00 -.605E+01 -.569E+01 -.255E-05 -.943E-04 -.422E-04
-.486E+02 0.154E+02 0.519E+02 0.494E+02 -.156E+02 -.549E+02 -.726E+00 0.153E+00 0.298E+01 -.167E-04 -.361E-04 0.422E-04
-.733E+02 0.260E+02 -.192E+02 0.757E+02 -.268E+02 0.209E+02 -.244E+01 0.836E+00 -.171E+01 -.571E-04 -.256E-04 -.189E-04
0.358E+02 0.467E+02 0.979E+00 -.384E+02 -.480E+02 0.657E-02 0.263E+01 0.133E+01 -.983E+00 0.745E-04 0.173E-04 0.110E-04
0.509E+01 0.298E+01 0.543E+02 -.563E+01 -.120E+01 -.568E+02 0.547E+00 -.179E+01 0.248E+01 0.509E-04 -.351E-04 0.617E-04
0.324E+02 -.729E+00 -.312E+02 -.347E+02 0.275E+01 0.314E+02 0.232E+01 -.202E+01 -.216E+00 0.936E-04 -.474E-04 -.169E-04
0.164E+02 0.592E+02 -.259E+02 -.175E+02 -.621E+02 0.263E+02 0.109E+01 0.286E+01 -.405E+00 0.668E-04 0.431E-04 -.623E-04
-.303E+02 -.573E+02 -.566E+02 0.316E+02 0.642E+02 0.583E+02 -.130E+01 -.685E+01 -.171E+01 -.211E-05 -.433E-04 -.535E-04
-.773E+02 0.578E+02 -.458E+02 0.829E+02 -.619E+02 0.473E+02 -.565E+01 0.413E+01 -.151E+01 -.272E-04 0.182E-04 -.709E-04
-.715E+02 0.121E+02 0.651E+02 0.767E+02 -.105E+02 -.699E+02 -.516E+01 -.156E+01 0.477E+01 -.506E-04 0.311E-04 0.879E-04
-.362E+02 0.840E+02 -.329E+02 0.382E+02 -.894E+02 0.373E+02 -.195E+01 0.538E+01 -.434E+01 -.247E-04 0.116E-03 -.116E-04
-----------------------------------------------------------------------------------------------
0.360E+02 -.569E+02 -.319E+02 0.306E-12 0.426E-13 -.760E-12 -.361E+02 0.569E+02 0.319E+02 0.176E-02 -.264E-02 0.109E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.54672 10.52634 4.96706 0.009440 -0.001346 -0.003758
8.10669 7.92317 4.23464 -0.000591 -0.008060 0.006109
4.20056 9.10160 3.48626 0.000970 -0.000473 -0.003454
19.27009 12.79412 7.22143 0.189328 0.080556 0.017814
16.44197 11.66194 7.30344 -0.122421 -0.043112 0.050694
17.76061 15.53244 7.22132 -0.000771 -0.006418 -0.000202
8.16530 9.78704 4.34084 -0.000931 -0.007960 -0.013540
5.14656 10.69605 3.75193 0.001879 -0.003582 0.006102
10.90917 10.77067 5.47940 -0.042121 0.031725 -0.017567
13.54739 9.45968 5.46571 0.109831 0.111769 -0.036765
11.33636 8.42800 7.35233 -0.006173 -0.080477 -0.013614
18.10466 11.52173 6.51548 0.152003 0.055839 0.024098
19.18863 14.52367 6.54986 0.007808 0.037971 -0.021043
18.98239 8.45960 6.45112 0.037768 -0.012075 -0.011153
17.04051 6.42928 5.39460 -0.062296 0.066912 -0.017091
16.88025 7.35114 8.31595 0.065610 -0.014651 0.100352
8.54262 10.44681 2.87262 0.000013 -0.009240 -0.013003
9.36453 10.19403 5.40361 -0.047731 0.005618 0.000672
5.88167 11.21453 2.33848 -0.003687 0.006236 0.002446
4.08621 11.91691 4.15719 -0.007254 0.010914 0.006596
17.99139 11.68236 4.86756 -0.025229 0.036240 0.119787
18.66721 10.01835 6.86765 0.072858 -0.038182 -0.004374
19.05736 14.30730 4.89251 0.005707 0.002209 0.002425
20.61521 15.35164 6.78473 0.022872 0.024636 -0.008728
11.94063 9.50823 6.10907 -0.115897 -0.061698 -0.013905
10.46495 9.18344 8.62998 -0.021029 0.004746 0.032556
14.12170 11.09009 5.49405 0.070560 0.170697 -0.140129
17.62371 7.41764 6.72238 -0.015184 -0.016069 -0.021934
17.94179 7.72618 9.61875 0.025831 0.004570 0.005691
18.08597 5.17655 4.83161 -0.006159 -0.006149 -0.006808
6.19931 9.95363 5.84416 -0.003811 0.002538 0.000547
6.78324 11.54265 5.32958 -0.000604 0.003105 -0.001545
7.77771 10.85036 2.41137 -0.002280 0.000361 -0.004356
7.95196 7.46272 5.22173 -0.003380 -0.005319 0.008899
9.05810 7.54163 3.83354 -0.000118 0.002397 0.000215
7.30342 7.58071 3.56447 -0.000497 0.004469 -0.000685
3.40508 9.22547 2.73536 0.000364 0.000588 0.000372
3.73430 8.74672 4.41910 0.001325 0.005402 -0.002627
4.87274 8.30536 3.13205 -0.003106 -0.001802 0.000928
5.32621 11.67463 1.68977 -0.006894 0.005555 -0.004216
3.23455 11.67050 4.54777 -0.007215 -0.010733 0.006530
11.40006 11.16976 4.13338 -0.012352 -0.007632 -0.023823
10.87617 11.94592 6.39601 0.007044 0.011789 0.015849
14.30558 8.44734 6.27525 -0.018303 0.069612 -0.058247
13.64828 9.12111 4.02814 -0.080970 -0.221945 -0.210608
10.39663 7.44521 6.74311 -0.020631 -0.025367 0.013138
12.52445 7.74350 7.93465 0.000589 0.001590 0.005386
9.51775 9.51380 8.46371 -0.028266 0.007013 -0.000629
10.94561 9.79182 9.28788 0.005770 0.019911 0.026838
14.90466 11.36528 4.89544 -0.175287 -0.145809 -0.170720
14.28795 11.52776 6.39659 -0.361809 0.046386 0.029536
19.13450 12.82032 8.31633 0.021192 -0.007062 -0.012857
20.28774 12.41796 7.03618 0.176040 0.049769 0.013850
18.37194 12.52419 4.53381 -0.047308 -0.034399 0.014403
16.39313 11.44848 8.37421 0.243876 0.153159 0.257132
15.85662 10.87131 6.83213 -0.061766 -0.170857 -0.004270
15.95059 12.62473 7.09001 0.067717 -0.018325 0.089930
17.73762 16.54093 6.77985 0.006763 -0.005076 0.001326
17.82175 15.64320 8.31548 0.002050 0.001913 -0.002250
16.79813 15.05021 6.99325 -0.000249 0.000690 0.002359
19.29913 15.05550 4.32367 -0.003354 -0.007853 -0.001445
20.62668 16.05201 7.45423 -0.000370 0.010639 0.002434
19.32902 8.36124 4.99924 -0.003352 -0.001220 0.009443
20.15898 8.05575 7.27253 0.009565 -0.006532 0.005349
15.78499 5.79463 5.88773 0.006329 -0.010947 0.002912
16.79172 7.29034 4.20312 0.007921 -0.009530 0.005351
15.76847 8.34007 8.42005 -0.000817 0.001268 0.006758
16.36695 5.96175 8.49683 -0.000108 0.006491 -0.013927
18.13620 8.69787 9.84925 -0.013420 -0.027935 -0.010990
18.75168 7.14423 9.82194 -0.027747 0.013298 -0.012636
18.82525 5.40124 4.17060 0.017819 -0.005613 -0.017040
18.37265 4.42366 5.45209 0.014647 -0.035132 0.005108
-----------------------------------------------------------------------------------
total drift: -0.041382 -0.013148 -0.019528
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1922445502 eV
energy without entropy= -383.2426134764 energy(sigma->0) = -383.20903419
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.673 1.501 0.013 2.188
5 0.676 1.524 0.018 2.218
6 0.671 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.949
9 0.678 0.962 0.267 1.907
10 0.681 0.993 0.242 1.916
11 0.680 0.984 0.237 1.901
12 0.667 0.973 0.343 1.983
13 0.672 0.960 0.319 1.951
14 0.674 0.967 0.275 1.916
15 0.679 0.982 0.237 1.897
16 0.680 0.979 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.946 0.010 4.200
22 1.234 2.980 0.005 4.218
23 1.242 2.953 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.201 0.006 3.181
26 0.963 2.237 0.014 3.214
27 0.972 2.227 0.015 3.214
28 0.975 2.196 0.006 3.177
29 0.961 2.240 0.014 3.215
30 0.964 2.234 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.153 0.001 0.000 0.154
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.159 0.004 0.000 0.163
51 0.162 0.004 0.000 0.167
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.163 0.002 0.000 0.165
56 0.163 0.002 0.000 0.166
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.13 55.83 3.05 92.01
total amount of memory used by VASP MPI-rank0 563012. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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): 729.929
User time (sec): 659.168
System time (sec): 70.761
Elapsed time (sec): 731.999
Maximum memory used (kb): 1304656.
Average memory used (kb): N/A
Minor page faults: 365850
Major page faults: 0
Voluntary context switches: 12472