iterations/neb0_image09_iter51_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 08:47:48
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 0.226 0.525 0.344- 31 1.10 32 1.11 8 1.84 7 1.86
2 0.279 0.394 0.297- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.149 0.453 0.246- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.653 0.644 0.469- 52 1.10 53 1.12 12 1.84 13 1.92
5 0.564 0.583 0.525- 57 1.13 55 1.14 56 1.18 12 1.95
6 0.584 0.776 0.467- 59 1.11 60 1.11 58 1.12 13 1.94
7 0.279 0.487 0.302- 17 1.66 18 1.66 1 1.86 2 1.87
8 0.180 0.533 0.264- 20 1.66 19 1.68 1 1.84 3 1.87
9 0.368 0.534 0.379- 43 1.53 42 1.57 18 1.64 25 1.71
10 0.444 0.460 0.340- 45 1.47 44 1.60 25 1.72 27 1.97
11 0.384 0.418 0.503- 47 1.52 46 1.54 25 1.73 26 1.74
12 0.611 0.582 0.436- 21 1.62 22 1.63 4 1.84 5 1.95
13 0.636 0.730 0.421- 23 1.67 24 1.70 4 1.92 6 1.94
14 0.626 0.425 0.417- 64 1.51 63 1.52 22 1.62 28 1.77
15 0.560 0.323 0.347- 66 1.50 65 1.51 30 1.73 28 1.75
16 0.556 0.368 0.544- 68 1.50 67 1.50 29 1.71 28 1.79
17 0.293 0.519 0.204- 33 0.98 7 1.66
18 0.315 0.513 0.379- 9 1.64 7 1.66
19 0.205 0.561 0.171- 40 0.97 8 1.68
20 0.145 0.594 0.292- 41 0.97 8 1.66
21 0.586 0.591 0.341- 54 1.00 12 1.62
22 0.625 0.503 0.444- 14 1.62 12 1.63
23 0.628 0.718 0.312- 61 0.98 13 1.67
24 0.681 0.781 0.432- 62 0.98 13 1.70
25 0.398 0.465 0.410- 9 1.71 10 1.72 11 1.73
26 0.357 0.456 0.591- 48 1.02 49 1.02 11 1.74
27 0.440 0.556 0.308- 50 1.12 10 1.97
28 0.579 0.373 0.434- 15 1.75 14 1.77 16 1.79
29 0.592 0.387 0.628- 69 1.00 70 1.01 16 1.71
30 0.594 0.260 0.307- 71 1.02 72 1.02 15 1.73
31 0.215 0.496 0.403- 1 1.10
32 0.235 0.575 0.369- 1 1.11
33 0.268 0.541 0.174- 17 0.98
34 0.274 0.371 0.363- 2 1.10
35 0.311 0.375 0.270- 2 1.10
36 0.252 0.377 0.252- 2 1.10
37 0.122 0.460 0.196- 3 1.10
38 0.133 0.436 0.309- 3 1.10
39 0.171 0.413 0.223- 3 1.10
40 0.186 0.583 0.127- 19 0.97
41 0.116 0.581 0.318- 20 0.97
42 0.381 0.555 0.282- 9 1.57
43 0.372 0.594 0.440- 9 1.53
44 0.483 0.445 0.409- 10 1.60
45 0.453 0.420 0.261- 10 1.47
46 0.352 0.363 0.470- 11 1.54
47 0.425 0.385 0.543- 11 1.52
48 0.326 0.475 0.581- 26 1.02
49 0.373 0.488 0.634- 26 1.02
50 0.477 0.569 0.308- 27 1.12
51 0.409 0.598 0.362-
52 0.640 0.646 0.538- 4 1.10
53 0.690 0.640 0.465- 4 1.12
54 0.597 0.624 0.296- 21 1.00
55 0.571 0.602 0.595- 5 1.14
56 0.563 0.524 0.515- 5 1.18
57 0.536 0.609 0.488- 5 1.13
58 0.583 0.828 0.437- 6 1.12
59 0.586 0.783 0.540- 6 1.11
60 0.552 0.753 0.451- 6 1.11
61 0.634 0.755 0.270- 23 0.98
62 0.680 0.810 0.485- 24 0.98
63 0.636 0.417 0.318- 14 1.52
64 0.665 0.400 0.471- 14 1.51
65 0.517 0.291 0.379- 15 1.51
66 0.551 0.366 0.267- 15 1.50
67 0.520 0.418 0.558- 16 1.50
68 0.537 0.299 0.553- 16 1.50
69 0.596 0.435 0.644- 29 1.00
70 0.619 0.359 0.644- 29 1.01
71 0.619 0.271 0.263- 30 1.02
72 0.603 0.222 0.348- 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)
0.225893120 0.524859350 0.344387640
0.278924420 0.394132740 0.296861850
0.148804970 0.453483860 0.246221140
0.653099630 0.643951260 0.468675490
0.563855490 0.582713950 0.525069880
0.584463520 0.776394240 0.466773000
0.278783200 0.487459040 0.302222530
0.179862280 0.533413370 0.263942770
0.367672500 0.533566850 0.379013020
0.443702410 0.460481220 0.339918900
0.384178350 0.418423220 0.502557250
0.611270160 0.581566160 0.435707570
0.636249920 0.729523420 0.421132330
0.626246220 0.424852480 0.416929410
0.559667840 0.323286860 0.346561660
0.555610120 0.367883370 0.543540630
0.292888380 0.518950810 0.204124670
0.314796110 0.512713060 0.378837950
0.204719090 0.560518810 0.170708300
0.144570810 0.593833300 0.292108960
0.586374080 0.590921800 0.340878450
0.625022150 0.503200280 0.443884420
0.628015780 0.718392660 0.311782020
0.681081540 0.780923540 0.432257210
0.398373920 0.464989820 0.409678000
0.356756440 0.456010000 0.591402550
0.440254450 0.555628990 0.307645950
0.579207960 0.373194490 0.434435250
0.592008090 0.386677490 0.627983630
0.593941470 0.260347540 0.307368460
0.215337510 0.496147280 0.403428990
0.235141850 0.575283290 0.368564650
0.267895180 0.541051180 0.173903970
0.273682560 0.371237490 0.362609050
0.310696530 0.375296060 0.270180490
0.252249420 0.377402230 0.251977680
0.122264280 0.459826430 0.196330880
0.133208430 0.436217310 0.308587650
0.170972820 0.413277200 0.222917290
0.185834900 0.582621870 0.126936820
0.116313840 0.580621060 0.318431770
0.381494270 0.555079020 0.282391160
0.372322150 0.594467940 0.439899600
0.483142340 0.445139530 0.408753540
0.453482930 0.420154990 0.260587170
0.352228780 0.363357300 0.470430100
0.425288840 0.385360120 0.542590310
0.325684460 0.474713640 0.580824140
0.372588150 0.488065380 0.633740830
0.476646840 0.569044560 0.307667860
0.409373080 0.598115570 0.362310740
0.640442790 0.646074000 0.537570530
0.690284860 0.639741620 0.465387860
0.597276570 0.623936100 0.295517290
0.570769260 0.601962560 0.595161640
0.562988170 0.524192090 0.514582000
0.536091970 0.609244800 0.488307890
0.583005030 0.827524860 0.437197490
0.585797350 0.783386780 0.539899530
0.551720890 0.753309540 0.451376670
0.634093320 0.754829200 0.270108140
0.679929140 0.809944470 0.485171270
0.635784220 0.417432530 0.317596300
0.665165710 0.400431420 0.471226480
0.517440650 0.290510060 0.378787620
0.550949080 0.366348330 0.266794740
0.519509230 0.418470170 0.558351960
0.537201970 0.298634910 0.552657160
0.596092250 0.434803890 0.643934330
0.619023080 0.358664520 0.643775360
0.618566660 0.271328360 0.263173490
0.603402120 0.221759450 0.347554700
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)
0.22589312 0.52485935 0.34438764
0.27892442 0.39413274 0.29686185
0.14880497 0.45348386 0.24622114
0.65309963 0.64395126 0.46867549
0.56385549 0.58271395 0.52506988
0.58446352 0.77639424 0.46677300
0.27878320 0.48745904 0.30222253
0.17986228 0.53341337 0.26394277
0.36767250 0.53356685 0.37901302
0.44370241 0.46048122 0.33991890
0.38417835 0.41842322 0.50255725
0.61127016 0.58156616 0.43570757
0.63624992 0.72952342 0.42113233
0.62624622 0.42485248 0.41692941
0.55966784 0.32328686 0.34656166
0.55561012 0.36788337 0.54354063
0.29288838 0.51895081 0.20412467
0.31479611 0.51271306 0.37883795
0.20471909 0.56051881 0.17070830
0.14457081 0.59383330 0.29210896
0.58637408 0.59092180 0.34087845
0.62502215 0.50320028 0.44388442
0.62801578 0.71839266 0.31178202
0.68108154 0.78092354 0.43225721
0.39837392 0.46498982 0.40967800
0.35675644 0.45601000 0.59140255
0.44025445 0.55562899 0.30764595
0.57920796 0.37319449 0.43443525
0.59200809 0.38667749 0.62798363
0.59394147 0.26034754 0.30736846
0.21533751 0.49614728 0.40342899
0.23514185 0.57528329 0.36856465
0.26789518 0.54105118 0.17390397
0.27368256 0.37123749 0.36260905
0.31069653 0.37529606 0.27018049
0.25224942 0.37740223 0.25197768
0.12226428 0.45982643 0.19633088
0.13320843 0.43621731 0.30858765
0.17097282 0.41327720 0.22291729
0.18583490 0.58262187 0.12693682
0.11631384 0.58062106 0.31843177
0.38149427 0.55507902 0.28239116
0.37232215 0.59446794 0.43989960
0.48314234 0.44513953 0.40875354
0.45348293 0.42015499 0.26058717
0.35222878 0.36335730 0.47043010
0.42528884 0.38536012 0.54259031
0.32568446 0.47471364 0.58082414
0.37258815 0.48806538 0.63374083
0.47664684 0.56904456 0.30766786
0.40937308 0.59811557 0.36231074
0.64044279 0.64607400 0.53757053
0.69028486 0.63974162 0.46538786
0.59727657 0.62393610 0.29551729
0.57076926 0.60196256 0.59516164
0.56298817 0.52419209 0.51458200
0.53609197 0.60924480 0.48830789
0.58300503 0.82752486 0.43719749
0.58579735 0.78338678 0.53989953
0.55172089 0.75330954 0.45137667
0.63409332 0.75482920 0.27010814
0.67992914 0.80994447 0.48517127
0.63578422 0.41743253 0.31759630
0.66516571 0.40043142 0.47122648
0.51744065 0.29051006 0.37878762
0.55094908 0.36634833 0.26679474
0.51950923 0.41847017 0.55835196
0.53720197 0.29863491 0.55265716
0.59609225 0.43480389 0.64393433
0.61902308 0.35866452 0.64377536
0.61856666 0.27132836 0.26317349
0.60340212 0.22175945 0.34755470
position of ions in cartesian coordinates (Angst):
6.77679360 10.49718700 5.16581460
8.36773260 7.88265480 4.45292775
4.46414910 9.06967720 3.69331710
19.59298890 12.87902520 7.03013235
16.91566470 11.65427900 7.87604820
17.53390560 15.52788480 7.00159500
8.36349600 9.74918080 4.53333795
5.39586840 10.66826740 3.95914155
11.03017500 10.67133700 5.68519530
13.31107230 9.20962440 5.09878350
11.52535050 8.36846440 7.53835875
18.33810480 11.63132320 6.53561355
19.08749760 14.59046840 6.31698495
18.78738660 8.49704960 6.25394115
16.79003520 6.46573720 5.19842490
16.66830360 7.35766740 8.15310945
8.78665140 10.37901620 3.06187005
9.44388330 10.25426120 5.68256925
6.14157270 11.21037620 2.56062450
4.33712430 11.87666600 4.38163440
17.59122240 11.81843600 5.11317675
18.75066450 10.06400560 6.65826630
18.84047340 14.36785320 4.67673030
20.43244620 15.61847080 6.48385815
11.95121760 9.29979640 6.14517000
10.70269320 9.12020000 8.87103825
13.20763350 11.11257980 4.61468925
17.37623880 7.46388980 6.51652875
17.76024270 7.73354980 9.41975445
17.81824410 5.20695080 4.61052690
6.46012530 9.92294560 6.05143485
7.05425550 11.50566580 5.52846975
8.03685540 10.82102360 2.60855955
8.21047680 7.42474980 5.43913575
9.32089590 7.50592120 4.05270735
7.56748260 7.54804460 3.77966520
3.66792840 9.19652860 2.94496320
3.99625290 8.72434620 4.62881475
5.12918460 8.26554400 3.34375935
5.57504700 11.65243740 1.90405230
3.48941520 11.61242120 4.77647655
11.44482810 11.10158040 4.23586740
11.16966450 11.88935880 6.59849400
14.49427020 8.90279060 6.13130310
13.60448790 8.40309980 3.90880755
10.56686340 7.26714600 7.05645150
12.75866520 7.70720240 8.13885465
9.77053380 9.49427280 8.71236210
11.17764450 9.76130760 9.50611245
14.29940520 11.38089120 4.61501790
12.28119240 11.96231140 5.43466110
19.21328370 12.92148000 8.06355795
20.70854580 12.79483240 6.98081790
17.91829710 12.47872200 4.43275935
17.12307780 12.03925120 8.92742460
16.88964510 10.48384180 7.71873000
16.08275910 12.18489600 7.32461835
17.49015090 16.55049720 6.55796235
17.57392050 15.66773560 8.09849295
16.55162670 15.06619080 6.77065005
19.02279960 15.09658400 4.05162210
20.39787420 16.19888940 7.27756905
19.07352660 8.34865060 4.76394450
19.95497130 8.00862840 7.06839720
15.52321950 5.81020120 5.68181430
16.52847240 7.32696660 4.00192110
15.58527690 8.36940340 8.37527940
16.11605910 5.97269820 8.28985740
17.88276750 8.69607780 9.65901495
18.57069240 7.17329040 9.65663040
18.55699980 5.42656720 3.94760235
18.10206360 4.43518900 5.21332050
--------------------------------------------------------------------------------------------------------
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 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 1432 (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) : 0.1435786E+04 (-0.4412883E+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 = 15241.45530417
-Hartree energ DENC = -20780.22959564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.25637343
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00402567
eigenvalues EBANDS = -1094.54956230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1435.78649751 eV
energy without entropy = 1435.78247184 energy(sigma->0) = 1435.78515562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1204453E+04 (-0.1129429E+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 = 15241.45530417
-Hartree energ DENC = -20780.22959564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.25637343
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04552260
eigenvalues EBANDS = -2299.04388668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.33367006 eV
energy without entropy = 231.28814746 energy(sigma->0) = 231.31849586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5865446E+03 (-0.5825625E+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 = 15241.45530417
-Hartree energ DENC = -20780.22959564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.25637343
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2885.55455730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.21092734 eV
energy without entropy = -355.22252315 energy(sigma->0) = -355.21479261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7000971E+02 (-0.6966425E+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 = 15241.45530417
-Hartree energ DENC = -20780.22959564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.25637343
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2955.56427195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.22064200 eV
energy without entropy = -425.23223781 energy(sigma->0) = -425.22450727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1664316E+01 (-0.1661238E+01)
number of electron 183.9999928 magnetization
augmentation part 8.1903856 magnetization
Broyden mixing:
rms(total) = 0.41969E+01 rms(broyden)= 0.41945E+01
rms(prec ) = 0.43558E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15241.45530417
-Hartree energ DENC = -20780.22959564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.25637343
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2957.22858811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.88495815 eV
energy without entropy = -426.89655396 energy(sigma->0) = -426.88882342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4430076E+02 (-0.1474659E+02)
number of electron 183.9999941 magnetization
augmentation part 6.2564691 magnetization
Broyden mixing:
rms(total) = 0.20575E+01 rms(broyden)= 0.20567E+01
rms(prec ) = 0.20945E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1270
1.1270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15241.45530417
-Hartree energ DENC = -21201.76703325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.95069619
PAW double counting = 10005.03318322 -9859.36829629
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2511.14135525
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.58419981 eV
energy without entropy = -382.59579562 energy(sigma->0) = -382.58806508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3268637E+01 (-0.1155715E+01)
number of electron 183.9999943 magnetization
augmentation part 6.0142284 magnetization
Broyden mixing:
rms(total) = 0.10224E+01 rms(broyden)= 0.10222E+01
rms(prec ) = 0.10476E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
1.2751 1.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15241.45530417
-Hartree energ DENC = -21331.99539805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 455.31048234
PAW double counting = 14633.65092122 -14488.56065948
entropy T*S EENTRO = 0.01161715
eigenvalues EBANDS = -2384.42953585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.31556290 eV
energy without entropy = -379.32718005 energy(sigma->0) = -379.31943529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1432845E+01 (-0.1825365E+00)
number of electron 183.9999942 magnetization
augmentation part 6.0773902 magnetization
Broyden mixing:
rms(total) = 0.41800E+00 rms(broyden)= 0.41796E+00
rms(prec ) = 0.43631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4875
2.3038 1.0793 1.0793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15241.45530417
-Hartree energ DENC = -21409.87105990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.40028558
PAW double counting = 16873.48277902 -16728.61692816
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2308.98639958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.88271746 eV
energy without entropy = -377.89431327 energy(sigma->0) = -377.88658273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5461064E+00 (-0.5858114E-01)
number of electron 183.9999942 magnetization
augmentation part 6.0567190 magnetization
Broyden mixing:
rms(total) = 0.90511E-01 rms(broyden)= 0.90452E-01
rms(prec ) = 0.11064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4052
2.2706 1.0396 1.0396 1.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15241.45530417
-Hartree energ DENC = -21493.66220580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.42832024
PAW double counting = 18502.56490862 -18357.93869903
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2228.43754068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.33661107 eV
energy without entropy = -377.34820688 energy(sigma->0) = -377.34047634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5367241E-01 (-0.8862556E-02)
number of electron 183.9999942 magnetization
augmentation part 6.0476637 magnetization
Broyden mixing:
rms(total) = 0.62815E-01 rms(broyden)= 0.62798E-01
rms(prec ) = 0.80009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3862
2.2090 0.8646 1.1000 1.1000 1.6575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15241.45530417
-Hartree energ DENC = -21515.21229551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.89791446
PAW double counting = 18504.73129706 -18360.05468604
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2207.35377421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.28293866 eV
energy without entropy = -377.29453447 energy(sigma->0) = -377.28680393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3184778E-01 (-0.2133066E-02)
number of electron 183.9999943 magnetization
augmentation part 6.0455448 magnetization
Broyden mixing:
rms(total) = 0.36438E-01 rms(broyden)= 0.36433E-01
rms(prec ) = 0.53097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
2.3320 2.3320 0.9829 0.9829 1.0975 1.0975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15241.45530417
-Hartree energ DENC = -21534.50732469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.23663992
PAW double counting = 18508.58872191 -18363.84862448
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2188.42910912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.25109088 eV
energy without entropy = -377.26268669 energy(sigma->0) = -377.25495615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1923845E-01 (-0.1502947E-02)
number of electron 183.9999943 magnetization
augmentation part 6.0435777 magnetization
Broyden mixing:
rms(total) = 0.19039E-01 rms(broyden)= 0.19034E-01
rms(prec ) = 0.32764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5379
3.0259 2.4763 0.9665 1.1307 1.1307 1.0178 1.0178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15241.45530417
-Hartree energ DENC = -21557.05401565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.60283575
PAW double counting = 18491.71875879 -18346.93010934
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2166.27792756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.23185244 eV
energy without entropy = -377.24344825 energy(sigma->0) = -377.23571771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1000511E-02 (-0.1372823E-02)
number of electron 183.9999943 magnetization
augmentation part 6.0421204 magnetization
Broyden mixing:
rms(total) = 0.13871E-01 rms(broyden)= 0.13867E-01
rms(prec ) = 0.21906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5859
3.3311 2.5142 1.3415 1.3415 1.0369 1.0213 1.0502 1.0502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15241.45530417
-Hartree energ DENC = -21576.09616192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.84929361
PAW double counting = 18470.10113738 -18325.28160288
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2147.51212369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.23085192 eV
energy without entropy = -377.24244774 energy(sigma->0) = -377.23471719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1561566E-01 (-0.8950516E-03)
number of electron 183.9999943 magnetization
augmentation part 6.0407382 magnetization
Broyden mixing:
rms(total) = 0.83221E-02 rms(broyden)= 0.83146E-02
rms(prec ) = 0.12601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7306
4.5284 2.5198 2.1694 1.0420 1.0420 1.1239 1.1239 1.1059 0.9202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15241.45530417
-Hartree energ DENC = -21590.37579720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.94719781
PAW double counting = 18448.69872966 -18303.87298335
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2133.35222009
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.24646759 eV
energy without entropy = -377.25806340 energy(sigma->0) = -377.25033286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8549584E-02 (-0.3441743E-03)
number of electron 183.9999943 magnetization
augmentation part 6.0406420 magnetization
Broyden mixing:
rms(total) = 0.64963E-02 rms(broyden)= 0.64933E-02
rms(prec ) = 0.84518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7372
5.0836 2.5857 2.3600 1.1225 1.1225 1.1138 1.1138 0.9996 0.9351 0.9351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15241.45530417
-Hartree energ DENC = -21598.92908154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.00282274
PAW double counting = 18440.95229244 -18296.12180021
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2124.86785617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.25501717 eV
energy without entropy = -377.26661298 energy(sigma->0) = -377.25888244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7950270E-02 (-0.8239400E-04)
number of electron 183.9999943 magnetization
augmentation part 6.0406334 magnetization
Broyden mixing:
rms(total) = 0.46346E-02 rms(broyden)= 0.46332E-02
rms(prec ) = 0.60050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8060
5.7859 2.7236 2.4337 1.1033 1.1033 1.2512 1.2512 1.2472 0.8989 1.0336
1.0336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15241.45530417
-Hartree energ DENC = -21601.78408080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.01229660
PAW double counting = 18446.85651426 -18302.02606580
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2122.03023727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.26296744 eV
energy without entropy = -377.27456325 energy(sigma->0) = -377.26683271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9011095E-02 (-0.4675002E-04)
number of electron 183.9999943 magnetization
augmentation part 6.0406920 magnetization
Broyden mixing:
rms(total) = 0.26591E-02 rms(broyden)= 0.26585E-02
rms(prec ) = 0.36312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8078
6.2671 2.8867 2.3426 1.6420 1.1435 1.1435 1.2045 1.2045 0.9900 0.9900
0.9398 0.9398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15241.45530417
-Hartree energ DENC = -21603.58680557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.00613238
PAW double counting = 18456.25859652 -18311.42653884
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2120.23196860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.27197854 eV
energy without entropy = -377.28357435 energy(sigma->0) = -377.27584381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4557816E-02 (-0.1866291E-04)
number of electron 183.9999943 magnetization
augmentation part 6.0405369 magnetization
Broyden mixing:
rms(total) = 0.19552E-02 rms(broyden)= 0.19549E-02
rms(prec ) = 0.26617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8860
6.8096 3.3279 2.2498 2.2498 1.1275 1.1275 1.2818 1.2818 1.0818 1.0818
0.8957 1.0015 1.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15241.45530417
-Hartree energ DENC = -21604.34441974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.00115030
PAW double counting = 18458.30419116 -18313.47157607
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2119.47448758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.27653635 eV
energy without entropy = -377.28813216 energy(sigma->0) = -377.28040162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5205813E-02 (-0.3514085E-04)
number of electron 183.9999943 magnetization
augmentation part 6.0403340 magnetization
Broyden mixing:
rms(total) = 0.11979E-02 rms(broyden)= 0.11973E-02
rms(prec ) = 0.15457E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8853
7.2231 3.6707 2.3903 2.3903 1.2448 1.2448 1.1552 1.1552 1.0450 1.0450
0.9103 0.9705 0.9749 0.9749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15241.45530417
-Hartree energ DENC = -21605.02446750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.99395537
PAW double counting = 18460.50222990 -18315.66984706
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.79221846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.28174216 eV
energy without entropy = -377.29333798 energy(sigma->0) = -377.28560743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1261015E-02 (-0.4324701E-05)
number of electron 183.9999943 magnetization
augmentation part 6.0402988 magnetization
Broyden mixing:
rms(total) = 0.10280E-02 rms(broyden)= 0.10277E-02
rms(prec ) = 0.12689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9312
7.6232 4.1021 2.4796 2.4796 1.4594 1.4594 1.0913 1.0913 1.0677 1.0677
1.0960 1.0960 1.0648 0.8946 0.8946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15241.45530417
-Hartree energ DENC = -21605.23690853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.99248093
PAW double counting = 18460.20344590 -18315.37083267
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.57979440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.28300318 eV
energy without entropy = -377.29459899 energy(sigma->0) = -377.28686845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1283173E-02 (-0.6638229E-05)
number of electron 183.9999943 magnetization
augmentation part 6.0404551 magnetization
Broyden mixing:
rms(total) = 0.56411E-03 rms(broyden)= 0.56364E-03
rms(prec ) = 0.72537E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9519
7.9823 4.6492 2.5186 2.5186 1.7562 1.1195 1.1195 1.1498 1.1498 1.2180
1.2180 1.0336 1.0336 0.8781 0.9428 0.9428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15241.45530417
-Hartree energ DENC = -21605.31856971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.98864979
PAW double counting = 18458.65552987 -18313.82262742
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.49587447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.28428635 eV
energy without entropy = -377.29588216 energy(sigma->0) = -377.28815162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5746909E-03 (-0.1816172E-05)
number of electron 183.9999943 magnetization
augmentation part 6.0403896 magnetization
Broyden mixing:
rms(total) = 0.42840E-03 rms(broyden)= 0.42823E-03
rms(prec ) = 0.52536E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9811
8.3317 4.9099 2.6701 2.6701 2.1397 1.2719 1.2719 1.0773 1.0773 1.2745
1.0586 1.0586 1.0687 1.0687 0.8833 0.9235 0.9235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15241.45530417
-Hartree energ DENC = -21605.39853161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.98926560
PAW double counting = 18458.41773885 -18313.58525773
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.41668173
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.28486104 eV
energy without entropy = -377.29645685 energy(sigma->0) = -377.28872631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2918759E-03 (-0.1009137E-05)
number of electron 183.9999943 magnetization
augmentation part 6.0403616 magnetization
Broyden mixing:
rms(total) = 0.28543E-03 rms(broyden)= 0.28534E-03
rms(prec ) = 0.34818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9858
8.3645 5.4643 2.7878 2.4789 2.1712 1.6344 1.1171 1.1171 1.2403 1.2403
1.1249 1.1249 1.0060 1.0060 1.0329 1.0329 0.9002 0.9002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15241.45530417
-Hartree energ DENC = -21605.43618247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.98912421
PAW double counting = 18457.97389523 -18313.14144057
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.37915490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.28515292 eV
energy without entropy = -377.29674873 energy(sigma->0) = -377.28901819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1370829E-03 (-0.5225020E-06)
number of electron 183.9999943 magnetization
augmentation part 6.0403464 magnetization
Broyden mixing:
rms(total) = 0.17951E-03 rms(broyden)= 0.17942E-03
rms(prec ) = 0.22495E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0125
8.5261 5.6739 3.2715 2.4612 2.4612 1.8497 1.1285 1.1285 1.1615 1.1615
1.0733 1.0733 1.2861 1.2139 1.0551 1.0551 0.9004 0.8784 0.8784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15241.45530417
-Hartree energ DENC = -21605.45440580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.98932388
PAW double counting = 18458.43805129 -18313.60567930
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.36118564
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.28529000 eV
energy without entropy = -377.29688581 energy(sigma->0) = -377.28915527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9503937E-04 (-0.3980671E-06)
number of electron 183.9999943 magnetization
augmentation part 6.0403369 magnetization
Broyden mixing:
rms(total) = 0.14908E-03 rms(broyden)= 0.14902E-03
rms(prec ) = 0.16978E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9983
8.6272 5.9420 3.5532 2.4863 2.2285 1.7070 1.7070 1.1473 1.1473 1.1559
1.1559 1.1158 1.1158 1.1644 1.0522 1.0522 0.9686 0.8971 0.8971 0.8446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15241.45530417
-Hartree energ DENC = -21605.47218146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.98953385
PAW double counting = 18458.44175150 -18313.60935571
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.34373880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.28538504 eV
energy without entropy = -377.29698085 energy(sigma->0) = -377.28925031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2321192E-04 (-0.1642475E-06)
number of electron 183.9999943 magnetization
augmentation part 6.0403347 magnetization
Broyden mixing:
rms(total) = 0.12440E-03 rms(broyden)= 0.12438E-03
rms(prec ) = 0.13963E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0043
8.6282 6.1623 3.7615 2.5130 2.2300 1.8256 1.2024 1.2024 1.4628 1.4628
1.4878 1.1165 1.1165 1.0862 1.0862 1.0522 1.0522 0.9501 0.9136 0.8884
0.8884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15241.45530417
-Hartree energ DENC = -21605.47012353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.98928322
PAW double counting = 18458.24434727 -18313.41187478
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.34564601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.28540825 eV
energy without entropy = -377.29700406 energy(sigma->0) = -377.28927352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2389619E-04 (-0.1096013E-06)
number of electron 183.9999943 magnetization
augmentation part 6.0403524 magnetization
Broyden mixing:
rms(total) = 0.56179E-04 rms(broyden)= 0.56131E-04
rms(prec ) = 0.67983E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0449
8.7008 6.5807 4.1474 2.7914 2.3149 2.1274 1.7841 1.7841 1.1719 1.1719
1.1451 1.1451 1.2654 1.0711 1.0711 1.0938 1.0938 0.9392 0.9392 0.9469
0.8650 0.8370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15241.45530417
-Hartree energ DENC = -21605.47046561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.98905853
PAW double counting = 18458.22061690 -18313.38806393
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.34518361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.28543215 eV
energy without entropy = -377.29702796 energy(sigma->0) = -377.28929742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1349699E-04 (-0.7974598E-07)
number of electron 183.9999943 magnetization
augmentation part 6.0403501 magnetization
Broyden mixing:
rms(total) = 0.90575E-04 rms(broyden)= 0.90541E-04
rms(prec ) = 0.95850E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0186
8.7904 6.8037 4.4472 2.8531 2.4156 2.0954 1.5425 1.5425 1.2275 1.2275
1.1079 1.1079 1.2550 1.2550 1.1177 1.1177 1.0256 1.0256 0.9690 0.9690
0.8614 0.8353 0.8353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15241.45530417
-Hartree energ DENC = -21605.47545964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.98910016
PAW double counting = 18458.27426278 -18313.44172451
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.34023001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.28544565 eV
energy without entropy = -377.29704146 energy(sigma->0) = -377.28931092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3175503E-05 (-0.2519103E-07)
number of electron 183.9999943 magnetization
augmentation part 6.0403501 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15241.45530417
-Hartree energ DENC = -21605.47792520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.98916147
PAW double counting = 18458.28718150 -18313.45466061
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2118.33781157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.28544882 eV
energy without entropy = -377.29704463 energy(sigma->0) = -377.28931409
--------------------------------------------------------------------------------------------------------
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 -57.4235 2 -57.4085 3 -57.9137 4 -57.9754 5 -57.4394
6 -58.0608 7 -92.9333 8 -93.3795 9 -93.0428 10 -93.3720
11 -92.9140 12 -93.2377 13 -93.8695 14 -93.2344 15 -92.8603
16 -92.9004 17 -79.2786 18 -79.4907 19 -80.3731 20 -80.1731
21 -79.8564 22 -80.0109 23 -80.4724 24 -80.1985 25 -72.1954
26 -72.4030 27 -71.9679 28 -72.0228 29 -72.4204 30 -72.3082
31 -41.6335 32 -41.4868 33 -43.3245 34 -41.1944 35 -41.1803
36 -41.2895 37 -41.7238 38 -41.7637 39 -41.6957 40 -44.6595
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51 -41.7767 52 -42.0710 53 -41.7924 54 -43.6983 55 -41.0463
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66 -39.7811 67 -39.6895 68 -39.9224 69 -43.3049 70 -43.1578
71 -43.0210 72 -43.0121
E-fermi : -4.1870 XC(G=0): -1.0279 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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126 1.0169 -0.00000
127 1.0489 -0.00000
128 1.0669 -0.00000
129 1.0801 -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
10.171 13.525 0.001 0.003 -0.001 -0.003 -0.010 0.002
13.525 17.983 0.001 0.004 -0.001 -0.004 -0.013 0.003
0.001 0.001 -4.307 0.001 -0.003 8.427 -0.003 0.005
0.003 0.004 0.001 -4.305 0.001 -0.003 8.424 -0.001
-0.001 -0.001 -0.003 0.001 -4.300 0.005 -0.001 8.415
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0.002 0.003 0.005 -0.001 8.415 -0.010 0.003 -18.599
total augmentation occupancy for first ion, spin component: 1
7.387 -3.151 0.079 0.180 -0.012 0.012 0.029 -0.002
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0.079 -0.060 1.591 -0.005 -0.009 0.138 -0.004 0.005
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0.029 -0.016 -0.004 0.134 -0.001 -0.001 0.011 -0.000
-0.002 0.001 0.005 -0.000 0.127 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 4394.87584 4705.31374 6141.25322 518.05668 -567.60228 1101.42826
Hartree 6389.18632 6842.67902 8373.61649 499.42361 -487.28915 1070.88609
E(xc) -720.52969 -721.56424 -721.39424 0.07504 -0.42556 -0.28929
Local -12766.82093-13542.01165-16488.59574 -1021.11591 1032.23522 -2172.25630
n-local -62.84430 -56.47593 -56.27965 -2.80243 3.19234 -0.36640
augment 10.69275 10.47637 9.11760 -0.00007 1.35599 -0.20854
Kinetic 2732.83778 2728.48056 2710.76399 10.53407 16.49031 3.07701
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.8394914 -20.3393909 -18.7555835 4.1709866 -2.0431371 2.2708168
in kB -1.7516233 -3.6208123 -3.3388634 0.7425178 -0.3637187 0.4042501
external PRESSURE = -2.9037664 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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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.77679 10.49719 5.16581 -0.152614 0.028712 0.030313
8.36773 7.88265 4.45293 -0.013559 0.103697 0.010935
4.46415 9.06968 3.69332 -0.064454 -0.021386 -0.052295
19.59299 12.87903 7.03013 -0.051082 1.140095 -0.314596
16.91566 11.65428 7.87605 0.751501 -0.778092 -1.486852
17.53391 15.52788 7.00160 0.287870 -0.120303 -0.009092
8.36350 9.74918 4.53334 0.313476 0.138655 0.187212
5.39587 10.66827 3.95914 -0.025084 -0.019671 0.027280
11.03017 10.67134 5.68520 -1.233621 0.431913 -1.804122
13.31107 9.20962 5.09878 1.853121 3.359452 1.990708
11.52535 8.36846 7.53836 -0.374917 -1.541260 0.520616
18.33810 11.63132 6.53561 -1.201644 -0.028373 1.697506
19.08750 14.59047 6.31698 0.166132 0.692589 0.136464
18.78739 8.49705 6.25394 0.409030 -1.294271 -0.505402
16.79004 6.46574 5.19842 -0.231449 0.055584 -0.156006
16.66830 7.35767 8.15311 -0.167266 0.067947 -0.483832
8.78665 10.37902 3.06187 -0.175305 -0.057181 0.034121
9.44388 10.25426 5.68257 -0.284127 -0.157153 0.433156
6.14157 11.21038 2.56062 -0.153427 0.070266 -0.152151
4.33712 11.87667 4.38163 -0.333218 0.074782 0.046491
17.59122 11.81844 5.11318 0.079403 0.995271 -2.043765
18.75066 10.06401 6.65827 0.550054 -0.267282 -0.054474
18.84047 14.36785 4.67673 0.276904 0.067319 -0.227767
20.43245 15.61847 6.48386 -0.670675 -0.028613 0.394853
11.95122 9.29980 6.14517 -0.417883 -0.486321 0.218841
10.70269 9.12020 8.87104 0.123231 0.350334 -0.285223
13.20763 11.11258 4.61469 2.523900 0.308485 0.898065
17.37624 7.46389 6.51653 0.222008 0.563515 0.634351
17.76024 7.73355 9.41975 -0.022374 -0.739632 -0.139905
17.81824 5.20695 4.61053 0.021540 -0.067957 0.116299
6.46013 9.92295 6.05143 -0.078867 -0.008292 0.006207
7.05426 11.50567 5.52847 -0.041907 -0.096750 -0.070682
8.03686 10.82102 2.60856 0.051083 -0.008345 -0.005690
8.21048 7.42475 5.43914 -0.016422 -0.009103 0.033573
9.32090 7.50592 4.05271 -0.003895 0.035153 -0.010679
7.56748 7.54804 3.77967 -0.050929 -0.120549 -0.063532
3.66793 9.19653 2.94496 -0.033618 -0.037445 -0.029801
3.99625 8.72435 4.62881 -0.004131 0.000518 0.003141
5.12918 8.26554 3.34376 0.003691 0.022171 -0.005959
5.57505 11.65244 1.90405 0.098876 -0.056315 0.080485
3.48942 11.61242 4.77648 0.100678 0.060461 -0.054994
11.44483 11.10158 4.23587 -1.751393 -0.508439 0.767385
11.16966 11.88936 6.59849 0.012208 -0.209662 0.144150
14.49427 8.90279 6.13130 -0.802416 0.116284 -1.103514
13.60449 8.40310 3.90881 -0.506087 -0.260261 -0.457800
10.56686 7.26715 7.05645 0.357081 0.445990 0.292422
12.75867 7.70720 8.13885 -0.279129 0.340538 -0.327212
9.77053 9.49427 8.71236 -0.212540 -0.092908 -0.111778
11.17764 9.76131 9.50611 0.231109 -0.117891 -0.051883
14.29941 11.38089 4.61502 -2.125300 -0.036053 0.412066
12.28119 11.96231 5.43466 3.451496 -2.043424 -1.577479
19.21328 12.92148 8.06356 0.689849 0.181481 0.370159
20.70855 12.79483 6.98082 -0.781675 -0.129173 -0.050541
17.91830 12.47872 4.43276 -0.327960 -0.688290 1.046771
17.12308 12.03925 8.92742 -0.352680 -0.677292 -1.205673
16.88965 10.48384 7.71873 -1.008424 2.038936 1.150587
16.08276 12.18490 7.32462 0.307119 -0.655614 0.985080
17.49015 16.55050 6.55796 0.215736 -0.395856 0.062541
17.57392 15.66774 8.09849 0.030781 -0.073537 -0.122877
16.55163 15.06619 6.77065 0.411114 -0.129201 0.010514
19.02280 15.09658 4.05162 -0.060964 -0.197111 0.353180
20.39787 16.19889 7.27757 0.056750 -0.304926 -0.529435
19.07353 8.34865 4.76394 -0.055667 0.066683 0.415326
19.95497 8.00863 7.06840 -0.183242 -0.124159 -0.179636
15.52322 5.81020 5.68181 0.219502 0.130314 -0.004137
16.52847 7.32697 4.00192 0.023184 -0.057281 0.093172
15.58528 8.36940 8.37528 0.056352 -0.105118 -0.187632
16.11606 5.97270 8.28986 0.118786 0.069224 0.026661
17.88277 8.69608 9.65901 0.137467 0.730059 0.310107
18.57069 7.17329 9.65663 0.125618 -0.026980 -0.011202
18.55700 5.42657 3.94760 0.021218 0.039241 -0.024770
18.10206 4.43519 5.21332 -0.047925 0.051802 -0.038349
-----------------------------------------------------------------------------------
total drift: 0.020876 0.026297 0.009603
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -377.2854488220 eV
energy without entropy= -377.2970446327 energy(sigma->0) = -377.28931409
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.505 0.013 2.191
2 0.672 1.506 0.017 2.196
3 0.672 1.506 0.017 2.194
4 0.672 1.476 0.013 2.161
5 0.659 1.431 0.014 2.104
6 0.668 1.472 0.016 2.156
7 0.670 0.966 0.334 1.971
8 0.674 0.970 0.325 1.969
9 0.674 0.973 0.298 1.945
10 0.682 0.908 0.190 1.780
11 0.675 0.966 0.233 1.873
12 0.669 0.976 0.362 2.007
13 0.667 0.909 0.286 1.863
14 0.669 0.952 0.276 1.897
15 0.677 0.973 0.234 1.884
16 0.679 0.972 0.230 1.881
17 1.245 2.946 0.010 4.201
18 1.240 2.970 0.006 4.216
19 1.242 2.951 0.010 4.203
20 1.245 2.945 0.010 4.200
21 1.242 2.955 0.009 4.206
22 1.235 3.000 0.005 4.240
23 1.240 2.949 0.010 4.199
24 1.248 2.918 0.010 4.177
25 0.975 2.226 0.007 3.207
26 0.969 2.219 0.014 3.202
27 1.032 1.931 0.009 2.972
28 0.974 2.172 0.006 3.151
29 0.962 2.253 0.014 3.230
30 0.964 2.231 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.163 0.002 0.000 0.165
37 0.162 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 0.154 0.006 0.000 0.160
42 0.140 0.001 0.000 0.141
43 0.147 0.001 0.000 0.147
44 0.141 0.000 0.000 0.141
45 0.151 0.001 0.000 0.152
46 0.148 0.001 0.000 0.148
47 0.147 0.001 0.000 0.148
48 0.162 0.004 0.000 0.166
49 0.161 0.004 0.000 0.165
50 0.142 0.003 0.000 0.144
51 0.103 0.001 0.000 0.104
52 0.160 0.002 0.000 0.162
53 0.154 0.002 0.000 0.156
54 0.141 0.005 0.000 0.147
55 0.153 0.002 0.000 0.155
56 0.147 0.002 0.000 0.148
57 0.155 0.002 0.000 0.157
58 0.159 0.002 0.000 0.161
59 0.161 0.002 0.000 0.163
60 0.159 0.002 0.000 0.161
61 0.151 0.006 0.000 0.157
62 0.151 0.005 0.000 0.157
63 0.149 0.001 0.000 0.149
64 0.151 0.001 0.000 0.152
65 0.150 0.001 0.000 0.150
66 0.151 0.001 0.000 0.151
67 0.151 0.001 0.000 0.151
68 0.151 0.001 0.000 0.151
69 0.165 0.004 0.000 0.170
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 32.99 55.23 3.00 91.22
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 668.277
User time (sec): 603.989
System time (sec): 64.288
Elapsed time (sec): 671.887
Maximum memory used (kb): 1293220.
Average memory used (kb): N/A
Minor page faults: 377697
Major page faults: 0
Voluntary context switches: 11743