iterations/neb0_image04_iter40_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 06:29:20
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.217 0.529 0.322- 31 1.09 32 1.11 8 1.80 7 1.84
2 0.267 0.393 0.284- 34 1.09 36 1.09 35 1.10 7 1.85
3 0.138 0.456 0.231- 39 1.10 37 1.11 38 1.12 8 1.87
4 0.662 0.650 0.483- 53 1.08 52 1.15 12 1.68 13 1.86
5 0.593 0.592 0.583- 55 1.25 12 2.03
6 0.594 0.780 0.479- 60 1.11 58 1.12 59 1.12 13 1.93
7 0.268 0.485 0.284- 18 1.66 17 1.73 1 1.84 2 1.85
8 0.172 0.534 0.244- 20 1.64 19 1.65 1 1.80 3 1.87
9 0.359 0.545 0.366- 42 1.40 43 1.42 51 1.51 18 1.65 25 1.73
10 0.427 0.459 0.313- 45 1.50 25 1.86
11 0.375 0.420 0.491- 46 1.50 47 1.51 25 1.74 26 1.74
12 0.626 0.586 0.466- 22 1.68 4 1.68 5 2.03 21 2.17
13 0.645 0.731 0.433- 24 1.68 23 1.71 4 1.86 6 1.93
14 0.639 0.423 0.441- 63 1.51 64 1.52 22 1.71 28 1.77
15 0.570 0.324 0.361- 65 1.46 66 1.50 30 1.72 28 1.85
16 0.564 0.365 0.559- 67 1.52 68 1.54 28 1.73 29 1.75
17 0.275 0.493 0.170- 33 1.18 7 1.73
18 0.308 0.517 0.349- 9 1.65 7 1.66
19 0.193 0.564 0.151- 40 1.02 8 1.65
20 0.137 0.587 0.290- 41 1.02 8 1.64
21 0.579 0.595 0.357- 54 1.21 12 2.17
22 0.642 0.506 0.468- 12 1.68 14 1.71
23 0.651 0.711 0.323- 61 1.02 13 1.71
24 0.688 0.783 0.451- 62 0.92 13 1.68
25 0.387 0.475 0.405- 9 1.73 11 1.74 10 1.86
26 0.342 0.455 0.575- 48 0.99 49 1.05 11 1.74
27 0.403 0.570 0.246- 42 0.98 51 1.13
28 0.589 0.377 0.456- 16 1.73 14 1.77 15 1.85
29 0.600 0.385 0.647- 70 1.05 69 1.09 16 1.75
30 0.602 0.261 0.317- 71 0.98 72 1.06 15 1.72
31 0.206 0.500 0.379- 1 1.09
32 0.229 0.579 0.342- 1 1.11
33 0.257 0.543 0.148- 17 1.18
34 0.260 0.364 0.344- 2 1.09
35 0.298 0.369 0.260- 2 1.10
36 0.240 0.380 0.238- 2 1.09
37 0.112 0.467 0.180- 3 1.11
38 0.121 0.443 0.295- 3 1.12
39 0.158 0.412 0.208- 3 1.10
40 0.171 0.589 0.110- 19 1.02
41 0.106 0.572 0.308- 20 1.02
42 0.377 0.563 0.284- 27 0.98 9 1.40
43 0.360 0.599 0.428- 9 1.42
44 0.474 0.444 0.393-
45 0.442 0.416 0.236- 10 1.50
46 0.345 0.370 0.446- 11 1.50
47 0.417 0.386 0.520- 11 1.51
48 0.313 0.473 0.558- 26 0.99
49 0.357 0.492 0.614- 26 1.05
50 0.484 0.541 0.304-
51 0.390 0.589 0.312- 27 1.13 9 1.51
52 0.648 0.643 0.553- 4 1.15
53 0.697 0.641 0.473- 4 1.08
54 0.607 0.617 0.309- 21 1.21
55 0.578 0.604 0.659- 5 1.25
56 0.612 0.506 0.553-
57 0.552 0.614 0.511-
58 0.593 0.831 0.450- 6 1.12
59 0.597 0.786 0.554- 6 1.12
60 0.560 0.759 0.470- 6 1.11
61 0.647 0.752 0.283- 23 1.02
62 0.690 0.808 0.502- 24 0.92
63 0.647 0.422 0.342- 14 1.51
64 0.678 0.403 0.498- 14 1.52
65 0.529 0.295 0.392- 15 1.46
66 0.560 0.367 0.281- 15 1.50
67 0.524 0.409 0.578- 16 1.52
68 0.552 0.290 0.568- 16 1.54
69 0.606 0.438 0.655- 29 1.09
70 0.630 0.360 0.664- 29 1.05
71 0.625 0.270 0.272- 30 0.98
72 0.608 0.216 0.353- 30 1.06
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)
0.217120500 0.528559370 0.321614450
0.267110320 0.392988470 0.284485070
0.137970670 0.455735590 0.230812920
0.662020600 0.649586170 0.482635920
0.592552110 0.592477410 0.582507070
0.594452540 0.780022400 0.479429410
0.267873190 0.485232140 0.284222770
0.171690990 0.533758570 0.243584300
0.358687810 0.544750400 0.365976390
0.426857270 0.458610800 0.312865410
0.374756690 0.419752500 0.490819180
0.626324910 0.586213450 0.465536440
0.644881320 0.730946370 0.433287690
0.638628500 0.423028740 0.441424360
0.570438450 0.324486740 0.361228160
0.564019530 0.364606420 0.558906050
0.275109720 0.493057390 0.170052090
0.307719030 0.516591180 0.349009580
0.193310810 0.564144540 0.150763750
0.136748610 0.586637610 0.290071580
0.578719630 0.594822470 0.356956120
0.642130630 0.505802860 0.467735690
0.651041750 0.711207110 0.322797100
0.687845680 0.782857030 0.450870930
0.386787910 0.475116390 0.404708000
0.342375880 0.454719680 0.575070780
0.403232630 0.569557560 0.246338760
0.588938830 0.376530900 0.456142270
0.599938280 0.384543260 0.646730670
0.602049060 0.261100680 0.316867340
0.205603210 0.499834230 0.379306630
0.228839470 0.578889890 0.342252980
0.257113720 0.542618500 0.147738130
0.260290580 0.363960110 0.344439670
0.297723190 0.369403890 0.259817650
0.240453920 0.380346660 0.237574830
0.112176000 0.467284500 0.179950630
0.120734700 0.442532900 0.294584860
0.157594630 0.412135130 0.208332410
0.171443310 0.588595920 0.110467520
0.105564410 0.571716600 0.308221650
0.376814810 0.562969980 0.283838530
0.359792890 0.598603990 0.427935530
0.473544280 0.443693840 0.392745000
0.441743140 0.415811230 0.236202510
0.345061380 0.369979870 0.445501720
0.417424260 0.385615200 0.519644170
0.312730840 0.472995420 0.558134460
0.356742630 0.492312870 0.614398680
0.484358640 0.541373150 0.304041220
0.389898560 0.588516940 0.312352200
0.647741950 0.642571860 0.552856670
0.697221060 0.641184600 0.472754110
0.607381400 0.617138090 0.308628250
0.578429770 0.603589820 0.659203010
0.612403730 0.505671980 0.553363930
0.551764980 0.614470060 0.511223710
0.592973400 0.831356160 0.449805330
0.596645580 0.786317650 0.553725760
0.560403370 0.759376570 0.469630100
0.647195520 0.752363600 0.283255480
0.689765930 0.808241720 0.501549820
0.647196360 0.421697290 0.342293450
0.678310540 0.402566790 0.497880940
0.528559080 0.295258550 0.391516010
0.560398490 0.366643930 0.280617660
0.523983480 0.408613800 0.578136780
0.552389300 0.289823900 0.568447850
0.606000640 0.438007170 0.655098350
0.629614830 0.359805690 0.664251750
0.624696240 0.269544870 0.271622880
0.607618360 0.216422800 0.353015510
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)
0.21712050 0.52855937 0.32161445
0.26711032 0.39298847 0.28448507
0.13797067 0.45573559 0.23081292
0.66202060 0.64958617 0.48263592
0.59255211 0.59247741 0.58250707
0.59445254 0.78002240 0.47942941
0.26787319 0.48523214 0.28422277
0.17169099 0.53375857 0.24358430
0.35868781 0.54475040 0.36597639
0.42685727 0.45861080 0.31286541
0.37475669 0.41975250 0.49081918
0.62632491 0.58621345 0.46553644
0.64488132 0.73094637 0.43328769
0.63862850 0.42302874 0.44142436
0.57043845 0.32448674 0.36122816
0.56401953 0.36460642 0.55890605
0.27510972 0.49305739 0.17005209
0.30771903 0.51659118 0.34900958
0.19331081 0.56414454 0.15076375
0.13674861 0.58663761 0.29007158
0.57871963 0.59482247 0.35695612
0.64213063 0.50580286 0.46773569
0.65104175 0.71120711 0.32279710
0.68784568 0.78285703 0.45087093
0.38678791 0.47511639 0.40470800
0.34237588 0.45471968 0.57507078
0.40323263 0.56955756 0.24633876
0.58893883 0.37653090 0.45614227
0.59993828 0.38454326 0.64673067
0.60204906 0.26110068 0.31686734
0.20560321 0.49983423 0.37930663
0.22883947 0.57888989 0.34225298
0.25711372 0.54261850 0.14773813
0.26029058 0.36396011 0.34443967
0.29772319 0.36940389 0.25981765
0.24045392 0.38034666 0.23757483
0.11217600 0.46728450 0.17995063
0.12073470 0.44253290 0.29458486
0.15759463 0.41213513 0.20833241
0.17144331 0.58859592 0.11046752
0.10556441 0.57171660 0.30822165
0.37681481 0.56296998 0.28383853
0.35979289 0.59860399 0.42793553
0.47354428 0.44369384 0.39274500
0.44174314 0.41581123 0.23620251
0.34506138 0.36997987 0.44550172
0.41742426 0.38561520 0.51964417
0.31273084 0.47299542 0.55813446
0.35674263 0.49231287 0.61439868
0.48435864 0.54137315 0.30404122
0.38989856 0.58851694 0.31235220
0.64774195 0.64257186 0.55285667
0.69722106 0.64118460 0.47275411
0.60738140 0.61713809 0.30862825
0.57842977 0.60358982 0.65920301
0.61240373 0.50567198 0.55336393
0.55176498 0.61447006 0.51122371
0.59297340 0.83135616 0.44980533
0.59664558 0.78631765 0.55372576
0.56040337 0.75937657 0.46963010
0.64719552 0.75236360 0.28325548
0.68976593 0.80824172 0.50154982
0.64719636 0.42169729 0.34229345
0.67831054 0.40256679 0.49788094
0.52855908 0.29525855 0.39151601
0.56039849 0.36664393 0.28061766
0.52398348 0.40861380 0.57813678
0.55238930 0.28982390 0.56844785
0.60600064 0.43800717 0.65509835
0.62961483 0.35980569 0.66425175
0.62469624 0.26954487 0.27162288
0.60761836 0.21642280 0.35301551
position of ions in cartesian coordinates (Angst):
6.51361500 10.57118740 4.82421675
8.01330960 7.85976940 4.26727605
4.13912010 9.11471180 3.46219380
19.86061800 12.99172340 7.23953880
17.77656330 11.84954820 8.73760605
17.83357620 15.60044800 7.19144115
8.03619570 9.70464280 4.26334155
5.15072970 10.67517140 3.65376450
10.76063430 10.89500800 5.48964585
12.80571810 9.17221600 4.69298115
11.24270070 8.39505000 7.36228770
18.78974730 11.72426900 6.98304660
19.34643960 14.61892740 6.49931535
19.15885500 8.46057480 6.62136540
17.11315350 6.48973480 5.41842240
16.92058590 7.29212840 8.38359075
8.25329160 9.86114780 2.55078135
9.23157090 10.33182360 5.23514370
5.79932430 11.28289080 2.26145625
4.10245830 11.73275220 4.35107370
17.36158890 11.89644940 5.35434180
19.26391890 10.11605720 7.01603535
19.53125250 14.22414220 4.84195650
20.63537040 15.65714060 6.76306395
11.60363730 9.50232780 6.07062000
10.27127640 9.09439360 8.62606170
12.09697890 11.39115120 3.69508140
17.66816490 7.53061800 6.84213405
17.99814840 7.69086520 9.70096005
18.06147180 5.22201360 4.75301010
6.16809630 9.99668460 5.68959945
6.86518410 11.57779780 5.13379470
7.71341160 10.85237000 2.21607195
7.80871740 7.27920220 5.16659505
8.93169570 7.38807780 3.89726475
7.21361760 7.60693320 3.56362245
3.36528000 9.34569000 2.69925945
3.62204100 8.85065800 4.41877290
4.72783890 8.24270260 3.12498615
5.14329930 11.77191840 1.65701280
3.16693230 11.43433200 4.62332475
11.30444430 11.25939960 4.25757795
10.79378670 11.97207980 6.41903295
14.20632840 8.87387680 5.89117500
13.25229420 8.31622460 3.54303765
10.35184140 7.39959740 6.68252580
12.52272780 7.71230400 7.79466255
9.38192520 9.45990840 8.37201690
10.70227890 9.84625740 9.21598020
14.53075920 10.82746300 4.56061830
11.69695680 11.77033880 4.68528300
19.43225850 12.85143720 8.29285005
20.91663180 12.82369200 7.09131165
18.22144200 12.34276180 4.62942375
17.35289310 12.07179640 9.88804515
18.37211190 10.11343960 8.30045895
16.55294940 12.28940120 7.66835565
17.78920200 16.62712320 6.74707995
17.89936740 15.72635300 8.30588640
16.81210110 15.18753140 7.04445150
19.41586560 15.04727200 4.24883220
20.69297790 16.16483440 7.52324730
19.41589080 8.43394580 5.13440175
20.34931620 8.05133580 7.46821410
15.85677240 5.90517100 5.87274015
16.81195470 7.33287860 4.20926490
15.71950440 8.17227600 8.67205170
16.57167900 5.79647800 8.52671775
18.18001920 8.76014340 9.82647525
18.88844490 7.19611380 9.96377625
18.74088720 5.39089740 4.07434320
18.22855080 4.32845600 5.29523265
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563034. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8002. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2403
Maximum index for augmentation-charges 1422 (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) : 0.1409952E+04 (-0.4393902E+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 = 13932.51716436
-Hartree energ DENC = -19511.33657309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 420.37002257
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01989746
eigenvalues EBANDS = -1077.42887116
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1409.95179741 eV
energy without entropy = 1409.97169487 energy(sigma->0) = 1409.95842990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1174745E+04 (-0.1102889E+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 = 13932.51716436
-Hartree energ DENC = -19511.33657309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 420.37002257
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00659358
eigenvalues EBANDS = -2252.20013864
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.20702097 eV
energy without entropy = 235.20042739 energy(sigma->0) = 235.20482311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.5702353E+03 (-0.5645700E+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 = 13932.51716436
-Hartree energ DENC = -19511.33657309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 420.37002257
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2822.44039466
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.02823282 eV
energy without entropy = -335.03982863 energy(sigma->0) = -335.03209809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6676034E+02 (-0.6609616E+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 = 13932.51716436
-Hartree energ DENC = -19511.33657309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 420.37002257
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03273596
eigenvalues EBANDS = -2889.22187052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.78856853 eV
energy without entropy = -401.82130449 energy(sigma->0) = -401.79948052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1657971E+01 (-0.1651762E+01)
number of electron 183.9999886 magnetization
augmentation part 7.8973172 magnetization
Broyden mixing:
rms(total) = 0.40654E+01 rms(broyden)= 0.40629E+01
rms(prec ) = 0.42244E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13932.51716436
-Hartree energ DENC = -19511.33657309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 420.37002257
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04968329
eigenvalues EBANDS = -2890.89678872
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.44653940 eV
energy without entropy = -403.49622269 energy(sigma->0) = -403.46310050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.4151412E+02 (-0.1486044E+02)
number of electron 183.9999909 magnetization
augmentation part 5.8391173 magnetization
Broyden mixing:
rms(total) = 0.20345E+01 rms(broyden)= 0.20335E+01
rms(prec ) = 0.20747E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0621
1.0621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13932.51716436
-Hartree energ DENC = -19911.60176818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.96786504
PAW double counting = 9711.93292217 -9565.80575222
entropy T*S EENTRO = 0.01379269
eigenvalues EBANDS = -2468.19835364
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.93242418 eV
energy without entropy = -361.94621687 energy(sigma->0) = -361.93702174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.3143309E+01 (-0.1478166E+01)
number of electron 183.9999906 magnetization
augmentation part 5.7426107 magnetization
Broyden mixing:
rms(total) = 0.10580E+01 rms(broyden)= 0.10576E+01
rms(prec ) = 0.10876E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1619
1.0492 1.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13932.51716436
-Hartree energ DENC = -20006.91846393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.40377241
PAW double counting = 13620.29566946 -13474.29548907
entropy T*S EENTRO = 0.05034751
eigenvalues EBANDS = -2375.08382157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.78911523 eV
energy without entropy = -358.83946273 energy(sigma->0) = -358.80589773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1126815E+01 (-0.8930856E+00)
number of electron 183.9999906 magnetization
augmentation part 5.7328794 magnetization
Broyden mixing:
rms(total) = 0.57412E+00 rms(broyden)= 0.57368E+00
rms(prec ) = 0.60261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2462
1.8636 1.1520 0.7229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13932.51716436
-Hartree energ DENC = -20082.46591136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.30247992
PAW double counting = 15651.68327709 -15505.95574696
entropy T*S EENTRO = 0.01222928
eigenvalues EBANDS = -2301.99749860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.66230068 eV
energy without entropy = -357.67452996 energy(sigma->0) = -357.66637711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7829186E+00 (-0.2184331E+00)
number of electron 183.9999906 magnetization
augmentation part 5.7493560 magnetization
Broyden mixing:
rms(total) = 0.18263E+00 rms(broyden)= 0.18230E+00
rms(prec ) = 0.20072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2523
2.2479 1.0507 1.0507 0.6598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13932.51716436
-Hartree energ DENC = -20137.57455573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.10750442
PAW double counting = 16933.99466180 -16788.34577161
entropy T*S EENTRO = 0.01613611
eigenvalues EBANDS = -2248.83622698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.87938204 eV
energy without entropy = -356.89551815 energy(sigma->0) = -356.88476074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1483076E+00 (-0.2877926E-01)
number of electron 183.9999906 magnetization
augmentation part 5.7394636 magnetization
Broyden mixing:
rms(total) = 0.89160E-01 rms(broyden)= 0.89112E-01
rms(prec ) = 0.10592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2262
2.2394 1.2719 0.9627 0.9627 0.6943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13932.51716436
-Hartree energ DENC = -20175.51605150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.58062895
PAW double counting = 17392.50489836 -17246.89965578
entropy T*S EENTRO = 0.01503046
eigenvalues EBANDS = -2212.17479493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.73107449 eV
energy without entropy = -356.74610494 energy(sigma->0) = -356.73608464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3798759E-01 (-0.5499020E-02)
number of electron 183.9999906 magnetization
augmentation part 5.7239262 magnetization
Broyden mixing:
rms(total) = 0.57459E-01 rms(broyden)= 0.57445E-01
rms(prec ) = 0.73498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3083
2.1039 2.1039 1.0787 1.0787 0.7422 0.7422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13932.51716436
-Hartree energ DENC = -20193.36218323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.96476433
PAW double counting = 17389.07068309 -17243.43205087
entropy T*S EENTRO = 0.01427060
eigenvalues EBANDS = -2194.70744076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.69308689 eV
energy without entropy = -356.70735749 energy(sigma->0) = -356.69784376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2577732E-01 (-0.2201812E-02)
number of electron 183.9999906 magnetization
augmentation part 5.7279825 magnetization
Broyden mixing:
rms(total) = 0.29718E-01 rms(broyden)= 0.29707E-01
rms(prec ) = 0.44646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3689
2.4985 2.4985 1.0211 1.0211 0.7256 0.9088 0.9088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13932.51716436
-Hartree energ DENC = -20212.52669582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.22898806
PAW double counting = 17332.61514198 -17186.91350434
entropy T*S EENTRO = 0.01544978
eigenvalues EBANDS = -2175.84555919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.66730958 eV
energy without entropy = -356.68275935 energy(sigma->0) = -356.67245950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.8716454E-02 (-0.1422994E-02)
number of electron 183.9999906 magnetization
augmentation part 5.7259760 magnetization
Broyden mixing:
rms(total) = 0.18288E-01 rms(broyden)= 0.18278E-01
rms(prec ) = 0.29548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3974
2.6299 2.6299 1.1710 1.1710 1.0439 1.0439 0.7446 0.7446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13932.51716436
-Hartree energ DENC = -20231.16355263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.51759550
PAW double counting = 17305.34876176 -17159.61573665
entropy T*S EENTRO = 0.01470181
eigenvalues EBANDS = -2157.51923287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.65859312 eV
energy without entropy = -356.67329493 energy(sigma->0) = -356.66349372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9264105E-02 (-0.1584642E-02)
number of electron 183.9999906 magnetization
augmentation part 5.7229256 magnetization
Broyden mixing:
rms(total) = 0.17505E-01 rms(broyden)= 0.17473E-01
rms(prec ) = 0.23711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3988
2.9137 2.5883 1.5469 1.2466 0.9680 0.9680 0.7460 0.7460 0.8658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13932.51716436
-Hartree energ DENC = -20244.34248988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.66061065
PAW double counting = 17288.26828831 -17142.52249492
entropy T*S EENTRO = 0.01610645
eigenvalues EBANDS = -2144.50674780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.66785723 eV
energy without entropy = -356.68396368 energy(sigma->0) = -356.67322604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1132288E-01 (-0.8990476E-03)
number of electron 183.9999906 magnetization
augmentation part 5.7229297 magnetization
Broyden mixing:
rms(total) = 0.11869E-01 rms(broyden)= 0.11833E-01
rms(prec ) = 0.16159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4847
3.8010 2.5303 1.9870 0.9848 0.9848 1.1009 1.1009 0.9319 0.7125 0.7125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13932.51716436
-Hartree energ DENC = -20253.77335672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.73097716
PAW double counting = 17280.30089822 -17134.54604633
entropy T*S EENTRO = 0.01459217
eigenvalues EBANDS = -2135.16511456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.67918010 eV
energy without entropy = -356.69377228 energy(sigma->0) = -356.68404416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8928755E-02 (-0.5696059E-03)
number of electron 183.9999906 magnetization
augmentation part 5.7234585 magnetization
Broyden mixing:
rms(total) = 0.59308E-02 rms(broyden)= 0.59064E-02
rms(prec ) = 0.86712E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5793
5.1120 2.5426 2.3643 1.1324 1.1324 0.9765 0.9765 0.9047 0.8516 0.6894
0.6894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13932.51716436
-Hartree energ DENC = -20261.48713010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.78497742
PAW double counting = 17272.34018451 -17126.57714819
entropy T*S EENTRO = 0.01548894
eigenvalues EBANDS = -2127.52335140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.68810886 eV
energy without entropy = -356.70359780 energy(sigma->0) = -356.69327184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7076696E-02 (-0.1466698E-03)
number of electron 183.9999906 magnetization
augmentation part 5.7231656 magnetization
Broyden mixing:
rms(total) = 0.44360E-02 rms(broyden)= 0.44336E-02
rms(prec ) = 0.59530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6029
5.6751 2.4478 2.4478 1.2715 1.1909 1.1909 0.9930 0.9930 0.8295 0.8295
0.6828 0.6828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13932.51716436
-Hartree energ DENC = -20266.23851463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.81363888
PAW double counting = 17274.49762640 -17128.73327017
entropy T*S EENTRO = 0.01515837
eigenvalues EBANDS = -2122.80869436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.69518556 eV
energy without entropy = -356.71034392 energy(sigma->0) = -356.70023835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7098457E-02 (-0.5735960E-04)
number of electron 183.9999906 magnetization
augmentation part 5.7229671 magnetization
Broyden mixing:
rms(total) = 0.27849E-02 rms(broyden)= 0.27833E-02
rms(prec ) = 0.39558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7192
6.3895 3.1750 2.4292 2.0362 0.9913 0.9913 1.1795 1.0521 1.0521 0.8652
0.8184 0.6847 0.6847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13932.51716436
-Hartree energ DENC = -20268.01420367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.81463251
PAW double counting = 17278.21439394 -17132.44947106
entropy T*S EENTRO = 0.01522216
eigenvalues EBANDS = -2121.04172785
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.70228401 eV
energy without entropy = -356.71750617 energy(sigma->0) = -356.70735806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8922890E-02 (-0.6685508E-04)
number of electron 183.9999906 magnetization
augmentation part 5.7228600 magnetization
Broyden mixing:
rms(total) = 0.17287E-02 rms(broyden)= 0.17281E-02
rms(prec ) = 0.22347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7146
6.8800 3.3550 2.3594 2.2801 0.9772 0.9772 1.1079 1.1079 0.9319 0.9319
0.9583 0.6836 0.6836 0.7706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13932.51716436
-Hartree energ DENC = -20269.62661369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.80527497
PAW double counting = 17285.44487129 -17139.68098759
entropy T*S EENTRO = 0.01521550
eigenvalues EBANDS = -2119.42783734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.71120690 eV
energy without entropy = -356.72642240 energy(sigma->0) = -356.71627874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1747450E-02 (-0.8181212E-05)
number of electron 183.9999906 magnetization
augmentation part 5.7227506 magnetization
Broyden mixing:
rms(total) = 0.12491E-02 rms(broyden)= 0.12487E-02
rms(prec ) = 0.16739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7407
7.2147 3.6325 2.3400 2.3400 1.2947 1.2947 0.9923 0.9923 1.0085 1.0085
0.9171 0.9171 0.7895 0.6841 0.6841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13932.51716436
-Hartree energ DENC = -20269.94783502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.80358487
PAW double counting = 17284.59472211 -17138.83031863
entropy T*S EENTRO = 0.01525340
eigenvalues EBANDS = -2119.10723103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.71295435 eV
energy without entropy = -356.72820775 energy(sigma->0) = -356.71803882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2122060E-02 (-0.1088272E-04)
number of electron 183.9999906 magnetization
augmentation part 5.7228124 magnetization
Broyden mixing:
rms(total) = 0.74299E-03 rms(broyden)= 0.74216E-03
rms(prec ) = 0.10238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7787
7.5216 4.1067 2.4824 2.4824 1.7505 0.9856 0.9856 1.1552 1.1552 0.9250
0.9250 0.9597 0.8409 0.8132 0.6853 0.6853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13932.51716436
-Hartree energ DENC = -20270.13895633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.79791026
PAW double counting = 17283.00117791 -17137.23624873
entropy T*S EENTRO = 0.01521158
eigenvalues EBANDS = -2118.91304106
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.71507641 eV
energy without entropy = -356.73028799 energy(sigma->0) = -356.72014694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1158222E-02 (-0.5423266E-05)
number of electron 183.9999906 magnetization
augmentation part 5.7227851 magnetization
Broyden mixing:
rms(total) = 0.52945E-03 rms(broyden)= 0.52928E-03
rms(prec ) = 0.69153E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8399
7.9472 4.6855 2.6295 2.6295 1.9620 0.9865 0.9865 1.1065 1.1065 1.0602
1.0602 1.1014 0.9344 0.9344 0.6850 0.6850 0.7781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13932.51716436
-Hartree energ DENC = -20270.30400511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.79735201
PAW double counting = 17282.36445016 -17136.59945568
entropy T*S EENTRO = 0.01522703
eigenvalues EBANDS = -2118.74867300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.71623463 eV
energy without entropy = -356.73146167 energy(sigma->0) = -356.72131031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5744151E-03 (-0.2392821E-05)
number of electron 183.9999906 magnetization
augmentation part 5.7227355 magnetization
Broyden mixing:
rms(total) = 0.27360E-03 rms(broyden)= 0.27329E-03
rms(prec ) = 0.38641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8465
8.0641 5.2274 2.7712 2.5414 1.9934 1.3633 0.9810 0.9810 1.0063 1.0063
1.1565 1.0813 1.0813 0.9189 0.9189 0.6853 0.6853 0.7732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13932.51716436
-Hartree energ DENC = -20270.41500404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.79745362
PAW double counting = 17281.95205178 -17136.18718429
entropy T*S EENTRO = 0.01523115
eigenvalues EBANDS = -2118.63822722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.71680905 eV
energy without entropy = -356.73204020 energy(sigma->0) = -356.72188610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2168051E-03 (-0.6174001E-06)
number of electron 183.9999906 magnetization
augmentation part 5.7227294 magnetization
Broyden mixing:
rms(total) = 0.23870E-03 rms(broyden)= 0.23855E-03
rms(prec ) = 0.30958E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8591
8.2143 5.4595 2.8466 2.5420 2.0469 1.7703 1.1931 1.1931 0.9893 0.9893
1.1012 1.0093 1.0093 0.9703 0.9703 0.8762 0.6851 0.6851 0.7717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13932.51716436
-Hartree energ DENC = -20270.44664479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.79741229
PAW double counting = 17282.02214311 -17136.25727781
entropy T*S EENTRO = 0.01522424
eigenvalues EBANDS = -2118.60675285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.71702586 eV
energy without entropy = -356.73225010 energy(sigma->0) = -356.72210060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1517305E-03 (-0.4500959E-06)
number of electron 183.9999906 magnetization
augmentation part 5.7227447 magnetization
Broyden mixing:
rms(total) = 0.14579E-03 rms(broyden)= 0.14567E-03
rms(prec ) = 0.19606E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8818
8.2963 5.8675 3.2273 2.5702 2.2375 1.5914 1.4210 1.2742 1.1043 1.1043
0.9855 0.9855 1.0111 1.0111 0.9646 0.9646 0.8743 0.6849 0.6849 0.7756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13932.51716436
-Hartree energ DENC = -20270.46788418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.79706221
PAW double counting = 17281.96893741 -17136.20401888
entropy T*S EENTRO = 0.01523136
eigenvalues EBANDS = -2118.58537546
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.71717759 eV
energy without entropy = -356.73240894 energy(sigma->0) = -356.72225470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9575843E-04 (-0.3494299E-06)
number of electron 183.9999906 magnetization
augmentation part 5.7227257 magnetization
Broyden mixing:
rms(total) = 0.13405E-03 rms(broyden)= 0.13394E-03
rms(prec ) = 0.15694E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9174
8.4369 6.2210 3.7674 2.4663 2.4663 2.0165 1.2531 1.2531 1.3056 1.3056
0.9880 0.9880 0.9984 0.9984 0.9785 0.9785 0.6849 0.6849 0.7736 0.8498
0.8498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13932.51716436
-Hartree energ DENC = -20270.48832007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.79705743
PAW double counting = 17281.92030301 -17136.15539936
entropy T*S EENTRO = 0.01522441
eigenvalues EBANDS = -2118.56500872
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.71727334 eV
energy without entropy = -356.73249775 energy(sigma->0) = -356.72234815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3923211E-04 (-0.1611711E-06)
number of electron 183.9999906 magnetization
augmentation part 5.7227198 magnetization
Broyden mixing:
rms(total) = 0.61016E-04 rms(broyden)= 0.60988E-04
rms(prec ) = 0.78622E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9282
8.5742 6.5002 4.0370 2.5527 2.5527 2.0260 1.2914 1.2914 0.9869 0.9869
1.2534 1.2534 1.1477 1.1477 0.9956 0.9956 0.6849 0.6849 0.9240 0.9240
0.7768 0.8340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13932.51716436
-Hartree energ DENC = -20270.50705351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.79726090
PAW double counting = 17281.96132289 -17136.19641617
entropy T*S EENTRO = 0.01522686
eigenvalues EBANDS = -2118.54652350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.71731258 eV
energy without entropy = -356.73253943 energy(sigma->0) = -356.72238820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1911006E-04 (-0.9445988E-07)
number of electron 183.9999906 magnetization
augmentation part 5.7227213 magnetization
Broyden mixing:
rms(total) = 0.59304E-04 rms(broyden)= 0.59268E-04
rms(prec ) = 0.68676E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9600
8.6388 6.8363 4.3942 2.7257 2.5255 1.9746 1.9746 1.3176 1.3176 1.2765
1.2765 0.9855 0.9855 1.0046 1.0046 1.0056 1.0056 0.6849 0.6849 0.9193
0.9193 0.7783 0.8440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13932.51716436
-Hartree energ DENC = -20270.51481192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.79723215
PAW double counting = 17282.00393470 -17136.23902995
entropy T*S EENTRO = 0.01522679
eigenvalues EBANDS = -2118.53875341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.71733169 eV
energy without entropy = -356.73255848 energy(sigma->0) = -356.72240728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1202067E-04 (-0.4886325E-07)
number of electron 183.9999906 magnetization
augmentation part 5.7227216 magnetization
Broyden mixing:
rms(total) = 0.20775E-04 rms(broyden)= 0.20751E-04
rms(prec ) = 0.29158E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9829
8.8057 7.1480 4.7902 3.0657 2.4108 2.2595 1.3185 1.3185 1.6470 1.6470
0.9859 0.9859 1.0030 1.0030 1.1589 1.1589 0.6849 0.6849 0.9755 0.9755
1.0150 0.9312 0.7764 0.8409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13932.51716436
-Hartree energ DENC = -20270.51685939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.79714424
PAW double counting = 17282.01178848 -17136.24687206
entropy T*S EENTRO = 0.01522715
eigenvalues EBANDS = -2118.53664209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.71734371 eV
energy without entropy = -356.73257086 energy(sigma->0) = -356.72241942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6147531E-05 (-0.3267782E-07)
number of electron 183.9999906 magnetization
augmentation part 5.7227216 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13932.51716436
-Hartree energ DENC = -20270.51834589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.79708305
PAW double counting = 17282.01419361 -17136.24926851
entropy T*S EENTRO = 0.01522655
eigenvalues EBANDS = -2118.53510862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.71734985 eV
energy without entropy = -356.73257640 energy(sigma->0) = -356.72242537
--------------------------------------------------------------------------------------------------------
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 -57.7770 2 -57.5854 3 -58.1255 4 -57.9698 5 -58.3304
6 -58.0450 7 -93.4332 8 -93.5200 9 -94.6973 10 -94.1775
11 -93.2460 12 -94.3550 13 -93.7812 14 -93.7962 15 -93.0525
16 -92.8846 17 -79.3738 18 -80.4949 19 -80.8312 20 -80.2194
21 -78.6463 22 -80.7784 23 -80.1777 24 -79.9443 25 -72.6636
26 -72.7531 27 -73.2549 28 -72.2799 29 -72.1935 30 -72.6146
31 -42.1455 32 -41.9407 33 -42.2268 34 -41.4276 35 -41.4220
36 -41.4806 37 -41.8815 38 -41.8396 39 -41.7709 40 -44.6364
41 -44.2290 42 -49.1464 43 -41.9034 44 -38.4976 45 -41.1890
46 -39.8020 47 -40.1931 48 -43.6762 49 -43.0580 50 -38.1897
51 -46.7121 52 -42.2359 53 -42.2915 54 -41.1624 55 -41.0214
56 -40.8779 57 -39.6173 58 -41.5250 59 -41.5428 60 -41.3260
61 -43.9352 62 -45.2034 63 -40.1760 64 -40.1599 65 -40.1001
66 -39.7171 67 -39.5920 68 -39.6311 69 -42.0862 70 -42.5648
71 -43.7592 72 -42.9009
E-fermi : -3.4044 XC(G=0): -1.0625 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1276 2.00000
2 -24.7359 2.00000
3 -24.6906 2.00000
4 -24.6098 2.00000
5 -24.3483 2.00000
6 -24.0856 2.00000
7 -23.7552 2.00000
8 -22.8017 2.00000
9 -21.0004 2.00000
10 -20.9444 2.00000
11 -20.6880 2.00000
12 -20.1035 2.00000
13 -20.0646 2.00000
14 -19.4536 2.00000
15 -18.0131 2.00000
16 -17.5080 2.00000
17 -16.9154 2.00000
18 -16.6667 2.00000
19 -16.6134 2.00000
20 -14.5031 2.00000
21 -14.1432 2.00000
22 -13.6579 2.00000
23 -13.5059 2.00000
24 -13.3595 2.00000
25 -13.0638 2.00000
26 -12.7706 2.00000
27 -12.5922 2.00000
28 -12.2638 2.00000
29 -12.2404 2.00000
30 -11.9758 2.00000
31 -11.7247 2.00000
32 -11.6021 2.00000
33 -11.4320 2.00000
34 -11.2147 2.00000
35 -11.1241 2.00000
36 -10.9252 2.00000
37 -10.7305 2.00000
38 -10.5994 2.00000
39 -10.4855 2.00000
40 -10.3634 2.00000
41 -10.3201 2.00000
42 -10.2302 2.00000
43 -10.0464 2.00000
44 -9.9067 2.00000
45 -9.6962 2.00000
46 -9.6063 2.00000
47 -9.5727 2.00000
48 -9.5329 2.00000
49 -9.4800 2.00000
50 -9.3692 2.00000
51 -9.2948 2.00000
52 -9.1883 2.00000
53 -9.1759 2.00000
54 -9.1078 2.00000
55 -8.8682 2.00000
56 -8.8315 2.00000
57 -8.6771 2.00000
58 -8.6663 2.00000
59 -8.5871 2.00000
60 -8.5187 2.00000
61 -8.3917 2.00000
62 -8.3802 2.00000
63 -8.1635 2.00000
64 -8.0630 2.00000
65 -8.0382 2.00000
66 -8.0124 2.00000
67 -7.9777 2.00000
68 -7.7359 2.00000
69 -7.5084 2.00000
70 -7.4660 2.00000
71 -7.3922 2.00000
72 -7.3906 2.00000
73 -7.2168 2.00000
74 -7.1513 2.00000
75 -7.1407 2.00000
76 -7.0770 2.00000
77 -7.0197 2.00000
78 -6.8065 2.00000
79 -6.6672 2.00000
80 -6.4754 2.00000
81 -6.3202 2.00000
82 -6.2931 2.00000
83 -6.2701 2.00000
84 -6.1318 2.00000
85 -6.0388 2.00000
86 -5.7926 2.00000
87 -5.6781 2.00000
88 -5.5016 2.00000
89 -5.3502 2.00000
90 -4.9933 2.00000
91 -4.1665 2.00000
92 -3.5753 2.00538
93 -2.9442 -0.00538
94 -1.7501 -0.00000
95 -1.5585 -0.00000
96 -1.0952 -0.00000
97 -1.0871 -0.00000
98 -0.7360 -0.00000
99 -0.5984 -0.00000
100 -0.5504 -0.00000
101 -0.4598 -0.00000
102 -0.3933 -0.00000
103 -0.2605 -0.00000
104 -0.1175 -0.00000
105 -0.0460 -0.00000
106 -0.0211 -0.00000
107 -0.0069 -0.00000
108 0.0900 -0.00000
109 0.1256 -0.00000
110 0.1683 -0.00000
111 0.1720 -0.00000
112 0.3017 -0.00000
113 0.3210 -0.00000
114 0.4192 -0.00000
115 0.4414 -0.00000
116 0.4777 -0.00000
117 0.5250 -0.00000
118 0.5480 -0.00000
119 0.5731 -0.00000
120 0.6242 -0.00000
121 0.6631 -0.00000
122 0.6881 -0.00000
123 0.7511 -0.00000
124 0.7703 -0.00000
125 0.8038 -0.00000
126 0.8393 -0.00000
127 0.8781 -0.00000
128 0.8936 -0.00000
129 0.9164 -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
10.195 13.557 0.000 0.003 0.000 -0.001 -0.010 -0.000
13.557 18.027 0.000 0.004 0.000 -0.001 -0.013 -0.001
0.000 0.000 -4.325 0.002 -0.004 8.461 -0.003 0.007
0.003 0.004 0.002 -4.322 0.001 -0.003 8.455 -0.002
0.000 0.000 -0.004 0.001 -4.319 0.007 -0.002 8.449
-0.001 -0.001 8.461 -0.003 0.007 -18.687 0.006 -0.013
-0.010 -0.013 -0.003 8.455 -0.002 0.006 -18.676 0.004
-0.000 -0.001 0.007 -0.002 8.449 -0.013 0.004 -18.663
total augmentation occupancy for first ion, spin component: 1
7.643 -3.299 0.023 0.134 -0.019 0.002 0.022 -0.001
-3.299 1.452 -0.019 -0.121 -0.000 -0.001 -0.013 -0.000
0.023 -0.019 1.605 -0.011 -0.012 0.141 -0.005 0.007
0.134 -0.121 -0.011 1.623 0.028 -0.005 0.135 0.001
-0.019 -0.000 -0.012 0.028 1.682 0.007 0.001 0.133
0.002 -0.001 0.141 -0.005 0.007 0.013 -0.001 0.001
0.022 -0.013 -0.005 0.135 0.001 -0.001 0.012 -0.000
-0.001 -0.000 0.007 0.001 0.133 0.001 -0.000 0.011
------------------------ 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 4173.28884 3803.02873 5956.18714 497.89473 -418.60812 945.58661
Hartree 6233.57065 5935.21995 8101.73067 468.82256 -414.56344 1046.38009
E(xc) -714.40295 -714.87520 -713.98573 -0.12802 -0.42589 -0.74501
Local -12392.06432-11736.18995-16020.58738 -965.30242 823.50662 -2022.22389
n-local -48.61201 -43.43506 -47.90612 -0.75888 4.68125 -3.86835
augment 8.53454 8.52675 7.75927 -0.08022 0.58973 0.46729
Kinetic 2709.46094 2711.59692 2675.51415 11.23735 7.53428 27.70035
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4615630 -23.3651220 -28.5252591 11.6850994 2.7144239 -6.7029102
in kB -3.1085023 -4.1594521 -5.0780582 2.0801779 0.4832209 -1.1932501
external PRESSURE = -4.1153375 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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-.229E+02 -.492E+02 -.485E+02 0.232E+02 0.527E+02 0.491E+02 -.871E+00 -.556E+01 -.750E+00 0.639E-05 -.501E-06 -.171E-04
-.756E+02 0.500E+02 -.468E+02 0.798E+02 -.526E+02 0.480E+02 -.540E+01 0.301E+01 -.175E+01 0.115E-04 -.582E-05 -.132E-04
-.689E+02 0.120E+02 0.695E+02 0.761E+02 -.103E+02 -.767E+02 -.568E+01 -.144E+01 0.585E+01 0.544E-05 0.113E-04 -.112E-05
-.242E+02 0.851E+02 -.242E+02 0.250E+02 -.891E+02 0.266E+02 -.896E+00 0.537E+01 -.322E+01 -.326E-05 0.118E-04 0.130E-05
-----------------------------------------------------------------------------------------------
0.697E+02 -.588E+02 -.226E+02 -.355E-13 -.284E-13 0.728E-12 -.698E+02 0.588E+02 0.226E+02 -.301E-03 0.298E-03 -.938E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51362 10.57119 4.82422 1.060984 -0.133354 0.380345
8.01331 7.85977 4.26728 -0.066210 -0.739758 0.350166
4.13912 9.11471 3.46219 -0.079891 -0.192847 -0.153633
19.86062 12.99172 7.23954 1.674245 2.492670 0.769229
17.77656 11.84955 8.73761 -2.357973 -1.357901 -2.183306
17.83358 15.60045 7.19144 -0.406390 -0.120677 -0.003997
8.03620 9.70464 4.26334 0.665492 -0.319087 -2.012924
5.15073 10.67517 3.65376 -0.952053 -0.494003 0.561182
10.76063 10.89501 5.48965 -4.311520 -5.741049 5.250178
12.80572 9.17222 4.69298 4.672290 2.753412 3.486492
11.24270 8.39505 7.36229 -0.455832 -0.663605 -0.287960
18.78975 11.72427 6.98305 -6.969322 -3.162648 -0.382856
19.34644 14.61893 6.49932 0.660551 0.774224 -0.441045
19.15886 8.46057 6.62137 -0.013626 -0.156630 -0.381929
17.11315 6.48973 5.41842 0.010781 1.271247 -0.034347
16.92059 7.29213 8.38359 -0.072236 -0.478484 1.347354
8.25329 9.86115 2.55078 -2.022211 4.387163 0.345149
9.23157 10.33182 5.23514 0.295292 0.857086 -0.339799
5.79932 11.28289 2.26146 -1.296357 1.257037 -1.590654
4.10246 11.73275 4.35107 -2.547939 0.372951 0.597239
17.36159 11.89645 5.35434 6.378447 1.496681 -0.060556
19.26392 10.11606 7.01604 0.058600 -0.083057 -0.583468
19.53125 14.22414 4.84196 -0.825603 2.137607 -0.105318
20.63537 15.65714 6.76306 -0.243613 -1.783585 -2.790198
11.60364 9.50233 6.07062 1.060902 0.754319 -2.332239
10.27128 9.09439 8.62606 1.873303 0.692493 0.888159
12.09698 11.39115 3.69508 3.851879 -0.801444 -0.773540
17.66816 7.53062 6.84213 0.866876 -0.112672 -1.617175
17.99815 7.69087 9.70096 1.334367 1.785604 0.514356
18.06147 5.22201 4.75301 -1.087618 -1.659657 2.555761
6.16810 9.99668 5.68960 -0.156025 0.177150 0.407143
6.86518 11.57780 5.13379 -0.370645 -0.227660 0.072724
7.71341 10.85237 2.21607 2.022839 -4.041896 1.236086
7.80872 7.27920 5.16660 -0.202564 0.222293 0.583019
8.93170 7.38808 3.89726 0.187756 0.293809 -0.334385
7.21362 7.60693 3.56362 -0.088490 -0.156475 -0.252490
3.36528 9.34569 2.69926 0.101118 -0.307872 0.166195
3.62204 8.85066 4.41877 0.301306 0.142645 -0.487034
4.72784 8.24270 3.12499 -0.208232 0.096695 -0.003865
5.14330 11.77192 1.65701 1.301376 -0.891230 1.033077
3.16693 11.43433 4.62332 2.019117 0.574138 -0.726986
11.30444 11.25940 4.25758 -7.726552 -4.325857 -6.097119
10.79379 11.97208 6.41903 -0.006283 1.130062 0.652306
14.20633 8.87388 5.89117 -1.981624 -0.166622 -1.720729
13.25229 8.31622 3.54304 -1.054212 0.067715 -0.132624
10.35184 7.39960 6.68253 0.010897 -0.176037 0.320563
12.52273 7.71230 7.79466 -0.383209 0.424293 0.127698
9.38193 9.45991 8.37202 -1.209076 0.121457 -0.490115
10.70228 9.84626 9.21598 -0.160104 -0.902417 -0.424363
14.53076 10.82746 4.56062 -1.171599 -1.168744 -0.182344
11.69696 11.77034 4.68528 7.036160 7.113811 1.881226
19.43226 12.85144 8.29285 1.353127 0.968969 -0.207111
20.91663 12.82369 7.09131 0.614677 0.135497 -0.053826
18.22144 12.34276 4.62942 -3.667746 -1.648424 2.801996
17.35289 12.07180 9.88805 1.256319 -0.547781 -3.227408
18.37211 10.11344 8.30046 -1.626407 2.368783 1.272592
16.55295 12.28940 7.66836 2.121794 -1.345473 2.492339
17.78920 16.62712 6.74708 0.293377 -0.498423 0.165547
17.89937 15.72635 8.30589 0.314872 -0.102214 -0.626127
16.81210 15.18753 7.04445 0.463081 -0.212344 -0.186355
19.41587 15.04727 4.24883 0.247025 -1.625699 0.989410
20.69298 16.16483 7.52325 0.084424 1.792373 2.656862
19.41589 8.43395 5.13440 0.063472 -0.175738 0.328166
20.34932 8.05134 7.46821 -0.486985 -0.287567 -0.321703
15.85677 5.90517 5.87274 -0.367188 -0.286636 0.409804
16.81195 7.33288 4.20926 0.248301 0.103874 0.341464
15.71950 8.17228 8.67205 0.313940 -0.293045 -0.359876
16.57168 5.79648 8.52672 0.091436 0.723905 -0.123251
18.18002 8.76014 9.82648 -0.540699 -2.099379 -0.164953
18.88844 7.19611 9.96378 -1.157732 0.392683 -0.554801
18.74089 5.39090 4.07434 1.476395 0.281006 -1.363334
18.22855 4.32846 5.29523 -0.113049 1.324336 -0.868085
-----------------------------------------------------------------------------------
total drift: -0.024065 0.002331 0.021088
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -356.7173498545 eV
energy without entropy= -356.7325763997 energy(sigma->0) = -356.72242537
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.676 1.528 0.014 2.217
2 0.675 1.519 0.018 2.211
3 0.670 1.492 0.017 2.178
4 0.689 1.550 0.015 2.254
5 0.692 1.155 0.004 1.851
6 0.666 1.462 0.016 2.145
7 0.671 0.946 0.309 1.926
8 0.679 1.000 0.351 2.029
9 0.695 0.993 0.333 2.021
10 0.673 0.771 0.107 1.551
11 0.681 0.970 0.228 1.878
12 0.683 0.836 0.269 1.787
13 0.664 0.916 0.290 1.871
14 0.671 0.911 0.234 1.817
15 0.678 0.961 0.217 1.857
16 0.677 0.958 0.230 1.866
17 1.263 2.813 0.007 4.083
18 1.241 2.957 0.005 4.203
19 1.247 2.926 0.009 4.183
20 1.243 2.933 0.009 4.185
21 1.293 2.668 0.005 3.966
22 1.250 2.929 0.005 4.184
23 1.254 2.886 0.009 4.149
24 1.243 2.980 0.012 4.234
25 0.985 2.150 0.007 3.141
26 0.972 2.211 0.015 3.198
27 1.118 1.870 0.022 3.010
28 0.976 2.154 0.006 3.136
29 0.967 2.167 0.012 3.145
30 0.964 2.238 0.014 3.216
31 0.160 0.002 0.000 0.163
32 0.156 0.002 0.000 0.159
33 0.111 0.002 0.000 0.114
34 0.164 0.002 0.000 0.166
35 0.161 0.002 0.000 0.164
36 0.163 0.002 0.000 0.165
37 0.160 0.002 0.000 0.162
38 0.158 0.002 0.000 0.160
39 0.160 0.002 0.000 0.162
40 0.141 0.005 0.000 0.146
41 0.141 0.004 0.000 0.146
42 0.204 0.010 0.000 0.214
43 0.154 0.001 0.000 0.155
44 0.120 0.000 0.000 0.120
45 0.140 0.001 0.000 0.140
46 0.152 0.001 0.000 0.153
47 0.146 0.001 0.000 0.147
48 0.168 0.004 0.000 0.172
49 0.154 0.003 0.000 0.158
50 0.106 0.000 0.000 0.107
51 0.166 0.006 0.000 0.173
52 0.146 0.003 0.000 0.148
53 0.161 0.002 0.000 0.163
54 0.113 0.002 0.000 0.115
55 0.129 0.001 0.000 0.130
56 0.100 0.001 0.000 0.101
57 0.106 0.000 0.000 0.106
58 0.158 0.002 0.000 0.160
59 0.157 0.002 0.000 0.159
60 0.159 0.002 0.000 0.161
61 0.142 0.004 0.000 0.147
62 0.173 0.008 0.001 0.181
63 0.149 0.001 0.000 0.150
64 0.148 0.001 0.000 0.149
65 0.155 0.001 0.000 0.156
66 0.149 0.001 0.000 0.149
67 0.147 0.001 0.000 0.148
68 0.146 0.001 0.000 0.147
69 0.143 0.003 0.000 0.146
70 0.152 0.003 0.000 0.156
71 0.172 0.005 0.000 0.177
72 0.151 0.003 0.000 0.154
--------------------------------------------------
tot 33.10 53.95 2.79 89.84
total amount of memory used by VASP MPI-rank0 563034. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8002. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 697.163
User time (sec): 632.988
System time (sec): 64.174
Elapsed time (sec): 698.317
Maximum memory used (kb): 1295632.
Average memory used (kb): N/A
Minor page faults: 371243
Major page faults: 0
Voluntary context switches: 11905