iterations/neb0_image03_iter33_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 05:03:04
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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.260 0.398 0.265- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.501- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.541 0.349- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.348- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.573 0.366 0.572- 67 1.49 68 1.50 29 1.71 28 1.76
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.66
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.610 0.582 0.341- 54 0.98 12 1.66
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.73
27 0.464 0.556 0.354- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76
29 0.608 0.384 0.658- 69 1.03 70 1.03 16 1.71
30 0.613 0.257 0.339- 72 1.01 71 1.01 15 1.73
31 0.196 0.500 0.373- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.585 0.286- 20 0.97
42 0.370 0.561 0.259- 9 1.49
43 0.352 0.599 0.410- 9 1.49
44 0.466 0.424 0.401- 10 1.50
45 0.444 0.458 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.570 0.309- 27 1.02
51 0.469 0.578 0.414- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.573- 5 1.10
56 0.535 0.542 0.469- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.584- 16 1.50
69 0.615 0.433 0.674- 29 1.03
70 0.636 0.355 0.672- 29 1.03
71 0.638 0.268 0.295- 30 1.01
72 0.623 0.219 0.380- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.207783750 0.528228380 0.314030030
0.259631250 0.397964510 0.265422520
0.129473160 0.457038930 0.215302210
0.652648660 0.637772870 0.498542070
0.556306040 0.579969560 0.500791900
0.602558410 0.774760160 0.498399590
0.261611640 0.491109150 0.272190800
0.161093040 0.536682470 0.233061690
0.353117140 0.540541290 0.348517550
0.442100890 0.475784850 0.348490720
0.367473570 0.423258620 0.472828590
0.613221460 0.573875030 0.451016130
0.650220770 0.724353550 0.453676810
0.643342900 0.421239290 0.447323260
0.578388660 0.319827830 0.376846600
0.573303550 0.365632160 0.571827720
0.274137250 0.523807680 0.174126120
0.301734080 0.511532310 0.343042660
0.185563830 0.562562290 0.138790070
0.125799280 0.597784970 0.260324410
0.610324960 0.582233640 0.341286040
0.632975770 0.499214830 0.474972120
0.646200500 0.713393240 0.343138090
0.697757510 0.765777470 0.469395600
0.387842810 0.477555180 0.390076030
0.338288340 0.461049570 0.558276700
0.463659530 0.555763090 0.354068690
0.597970480 0.368949390 0.465163090
0.608213020 0.384328670 0.657998200
0.613342300 0.256882450 0.339120920
0.196127540 0.499657970 0.372508590
0.215634020 0.579089580 0.338064000
0.248728770 0.544461610 0.143563410
0.254447820 0.374883830 0.331177100
0.291335570 0.378921030 0.238639250
0.232854700 0.381006810 0.220623840
0.102963870 0.463326990 0.165228350
0.113890240 0.439382520 0.277496530
0.151820060 0.417142810 0.191731570
0.167000740 0.585686490 0.095713230
0.097369120 0.585372510 0.286144340
0.369569730 0.560570110 0.258719150
0.351967770 0.599313040 0.409571980
0.466288430 0.423634400 0.401373850
0.444265660 0.458185710 0.251909070
0.336039770 0.374168510 0.432423980
0.406965420 0.389027290 0.511940230
0.306676500 0.477550070 0.547102720
0.354242910 0.491588480 0.602070170
0.487111640 0.570318170 0.309031540
0.469230090 0.577942690 0.414106080
0.648421820 0.639164830 0.571594990
0.686736040 0.619115430 0.486072590
0.622936190 0.624310610 0.319145270
0.556292740 0.570315650 0.573003240
0.534706130 0.542487820 0.468970380
0.541622540 0.629635800 0.489266800
0.601765850 0.825187060 0.468997450
0.604601890 0.780313660 0.571359010
0.570465370 0.750623970 0.483308300
0.653889950 0.750901180 0.305139940
0.698063320 0.800811040 0.514074230
0.654797840 0.416143860 0.350398680
0.682528200 0.400844770 0.502005900
0.536596620 0.287932870 0.409620070
0.570194290 0.362693420 0.297192160
0.535957640 0.414870170 0.578260880
0.556157520 0.295971010 0.583527680
0.615024200 0.433250320 0.673610060
0.635693330 0.355221060 0.671970150
0.637846070 0.268143800 0.294946230
0.622765420 0.219260530 0.380158170
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)
0.20778375 0.52822838 0.31403003
0.25963125 0.39796451 0.26542252
0.12947316 0.45703893 0.21530221
0.65264866 0.63777287 0.49854207
0.55630604 0.57996956 0.50079190
0.60255841 0.77476016 0.49839959
0.26161164 0.49110915 0.27219080
0.16109304 0.53668247 0.23306169
0.35311714 0.54054129 0.34851755
0.44210089 0.47578485 0.34849072
0.36747357 0.42325862 0.47282859
0.61322146 0.57387503 0.45101613
0.65022077 0.72435355 0.45367681
0.64334290 0.42123929 0.44732326
0.57838866 0.31982783 0.37684660
0.57330355 0.36563216 0.57182772
0.27413725 0.52380768 0.17412612
0.30173408 0.51153231 0.34304266
0.18556383 0.56256229 0.13879007
0.12579928 0.59778497 0.26032441
0.61032496 0.58223364 0.34128604
0.63297577 0.49921483 0.47497212
0.64620050 0.71339324 0.34313809
0.69775751 0.76577747 0.46939560
0.38784281 0.47755518 0.39007603
0.33828834 0.46104957 0.55827670
0.46365953 0.55576309 0.35406869
0.59797048 0.36894939 0.46516309
0.60821302 0.38432867 0.65799820
0.61334230 0.25688245 0.33912092
0.19612754 0.49965797 0.37250859
0.21563402 0.57908958 0.33806400
0.24872877 0.54446161 0.14356341
0.25444782 0.37488383 0.33117710
0.29133557 0.37892103 0.23863925
0.23285470 0.38100681 0.22062384
0.10296387 0.46332699 0.16522835
0.11389024 0.43938252 0.27749653
0.15182006 0.41714281 0.19173157
0.16700074 0.58568649 0.09571323
0.09736912 0.58537251 0.28614434
0.36956973 0.56057011 0.25871915
0.35196777 0.59931304 0.40957198
0.46628843 0.42363440 0.40137385
0.44426566 0.45818571 0.25190907
0.33603977 0.37416851 0.43242398
0.40696542 0.38902729 0.51194023
0.30667650 0.47755007 0.54710272
0.35424291 0.49158848 0.60207017
0.48711164 0.57031817 0.30903154
0.46923009 0.57794269 0.41410608
0.64842182 0.63916483 0.57159499
0.68673604 0.61911543 0.48607259
0.62293619 0.62431061 0.31914527
0.55629274 0.57031565 0.57300324
0.53470613 0.54248782 0.46897038
0.54162254 0.62963580 0.48926680
0.60176585 0.82518706 0.46899745
0.60460189 0.78031366 0.57135901
0.57046537 0.75062397 0.48330830
0.65388995 0.75090118 0.30513994
0.69806332 0.80081104 0.51407423
0.65479784 0.41614386 0.35039868
0.68252820 0.40084477 0.50200590
0.53659662 0.28793287 0.40962007
0.57019429 0.36269342 0.29719216
0.53595764 0.41487017 0.57826088
0.55615752 0.29597101 0.58352768
0.61502420 0.43325032 0.67361006
0.63569333 0.35522106 0.67197015
0.63784607 0.26814380 0.29494623
0.62276542 0.21926053 0.38015817
position of ions in cartesian coordinates (Angst):
6.23351250 10.56456760 4.71045045
7.78893750 7.95929020 3.98133780
3.88419480 9.14077860 3.22953315
19.57945980 12.75545740 7.47813105
16.68918120 11.59939120 7.51187850
18.07675230 15.49520320 7.47599385
7.84834920 9.82218300 4.08286200
4.83279120 10.73364940 3.49592535
10.59351420 10.81082580 5.22776325
13.26302670 9.51569700 5.22736080
11.02420710 8.46517240 7.09242885
18.39664380 11.47750060 6.76524195
19.50662310 14.48707100 6.80515215
19.30028700 8.42478580 6.70984890
17.35165980 6.39655660 5.65269900
17.19910650 7.31264320 8.57741580
8.22411750 10.47615360 2.61189180
9.05202240 10.23064620 5.14563990
5.56691490 11.25124580 2.08185105
3.77397840 11.95569940 3.90486615
18.30974880 11.64467280 5.11929060
18.98927310 9.98429660 7.12458180
19.38601500 14.26786480 5.14707135
20.93272530 15.31554940 7.04093400
11.63528430 9.55110360 5.85114045
10.14865020 9.22099140 8.37415050
13.90978590 11.11526180 5.31103035
17.93911440 7.37898780 6.97744635
18.24639060 7.68657340 9.86997300
18.40026900 5.13764900 5.08681380
5.88382620 9.99315940 5.58762885
6.46902060 11.58179160 5.07096000
7.46186310 10.88923220 2.15345115
7.63343460 7.49767660 4.96765650
8.74006710 7.57842060 3.57958875
6.98564100 7.62013620 3.30935760
3.08891610 9.26653980 2.47842525
3.41670720 8.78765040 4.16244795
4.55460180 8.34285620 2.87597355
5.01002220 11.71372980 1.43569845
2.92107360 11.70745020 4.29216510
11.08709190 11.21140220 3.88078725
10.55903310 11.98626080 6.14357970
13.98865290 8.47268800 6.02060775
13.32796980 9.16371420 3.77863605
10.08119310 7.48337020 6.48635970
12.20896260 7.78054580 7.67910345
9.20029500 9.55100140 8.20654080
10.62728730 9.83176960 9.03105255
14.61334920 11.40636340 4.63547310
14.07690270 11.55885380 6.21159120
19.45265460 12.78329660 8.57392485
20.60208120 12.38230860 7.29108885
18.68808570 12.48621220 4.78717905
16.68878220 11.40631300 8.59504860
16.04118390 10.84975640 7.03455570
16.24867620 12.59271600 7.33900200
18.05297550 16.50374120 7.03496175
18.13805670 15.60627320 8.57038515
17.11396110 15.01247940 7.24962450
19.61669850 15.01802360 4.57709910
20.94189960 16.01622080 7.71111345
19.64393520 8.32287720 5.25598020
20.47584600 8.01689540 7.53008850
16.09789860 5.75865740 6.14430105
17.10582870 7.25386840 4.45788240
16.07872920 8.29740340 8.67391320
16.68472560 5.91942020 8.75291520
18.45072600 8.66500640 10.10415090
19.07079990 7.10442120 10.07955225
19.13538210 5.36287600 4.42419345
18.68296260 4.38521060 5.70237255
--------------------------------------------------------------------------------------------------------
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 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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 2384
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) : 0.1448542E+04 (-0.4419476E+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 = 14191.50203280
-Hartree energ DENC = -19709.99326107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83385795
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00017096
eigenvalues EBANDS = -1102.65038090
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.54237191 eV
energy without entropy = 1448.54220096 energy(sigma->0) = 1448.54231493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223938E+04 (-0.1148019E+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 = 14191.50203280
-Hartree energ DENC = -19709.99326107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83385795
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03393399
eigenvalues EBANDS = -2326.62187489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.60464096 eV
energy without entropy = 224.57070697 energy(sigma->0) = 224.59332963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5870709E+03 (-0.5834369E+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 = 14191.50203280
-Hartree energ DENC = -19709.99326107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83385795
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02668772
eigenvalues EBANDS = -2913.68549428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.46622471 eV
energy without entropy = -362.49291242 energy(sigma->0) = -362.47512061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7089288E+02 (-0.7066314E+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 = 14191.50203280
-Hartree energ DENC = -19709.99326107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83385795
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03904260
eigenvalues EBANDS = -2984.59072567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.35910121 eV
energy without entropy = -433.39814381 energy(sigma->0) = -433.37211541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1591406E+01 (-0.1588719E+01)
number of electron 184.0000032 magnetization
augmentation part 8.2828270 magnetization
Broyden mixing:
rms(total) = 0.42605E+01 rms(broyden)= 0.42580E+01
rms(prec ) = 0.44205E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.50203280
-Hartree energ DENC = -19709.99326107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.83385795
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03930137
eigenvalues EBANDS = -2986.18239028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.95050705 eV
energy without entropy = -434.98980843 energy(sigma->0) = -434.96360751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4590867E+02 (-0.1479135E+02)
number of electron 184.0000030 magnetization
augmentation part 6.3901813 magnetization
Broyden mixing:
rms(total) = 0.20797E+01 rms(broyden)= 0.20789E+01
rms(prec ) = 0.21181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1514
1.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.50203280
-Hartree energ DENC = -20138.55694572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.12312511
PAW double counting = 10125.00110864 -9979.50833896
entropy T*S EENTRO = 0.04788764
eigenvalues EBANDS = -2531.89241371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04183861 eV
energy without entropy = -389.08972625 energy(sigma->0) = -389.05780115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3448633E+01 (-0.1359666E+01)
number of electron 184.0000029 magnetization
augmentation part 6.0976509 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10394E+01
rms(prec ) = 0.10648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
1.2888 1.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.50203280
-Hartree energ DENC = -20281.58360205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.33162623
PAW double counting = 15022.87871274 -14878.10722275
entropy T*S EENTRO = 0.02687417
eigenvalues EBANDS = -2392.88333230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59320557 eV
energy without entropy = -385.62007974 energy(sigma->0) = -385.60216363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1472204E+01 (-0.2046551E+00)
number of electron 184.0000029 magnetization
augmentation part 6.1946982 magnetization
Broyden mixing:
rms(total) = 0.43046E+00 rms(broyden)= 0.43039E+00
rms(prec ) = 0.44979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4770
2.2801 1.0755 1.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.50203280
-Hartree energ DENC = -20354.65229677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.30179141
PAW double counting = 17243.52163480 -17098.95843535
entropy T*S EENTRO = 0.04060886
eigenvalues EBANDS = -2322.11804294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12100161 eV
energy without entropy = -384.16161047 energy(sigma->0) = -384.13453790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5467004E+00 (-0.1426882E+00)
number of electron 184.0000028 magnetization
augmentation part 6.1650017 magnetization
Broyden mixing:
rms(total) = 0.12997E+00 rms(broyden)= 0.12982E+00
rms(prec ) = 0.14889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3201
2.2856 1.1179 0.9385 0.9385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.50203280
-Hartree energ DENC = -20438.00946087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.51889080
PAW double counting = 18939.78406101 -18795.53146473
entropy T*S EENTRO = 0.02588847
eigenvalues EBANDS = -2242.10595432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57430124 eV
energy without entropy = -383.60018971 energy(sigma->0) = -383.58293073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5185286E-01 (-0.4059580E-01)
number of electron 184.0000028 magnetization
augmentation part 6.1575863 magnetization
Broyden mixing:
rms(total) = 0.96758E-01 rms(broyden)= 0.96607E-01
rms(prec ) = 0.11342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2116
2.3092 1.1242 1.0023 0.8111 0.8111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.50203280
-Hartree energ DENC = -20454.55979024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.92367519
PAW double counting = 18986.20305547 -18841.91560506
entropy T*S EENTRO = 0.02708416
eigenvalues EBANDS = -2225.94460629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52244838 eV
energy without entropy = -383.54953254 energy(sigma->0) = -383.53147643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3889452E-01 (-0.9222087E-02)
number of electron 184.0000028 magnetization
augmentation part 6.1541540 magnetization
Broyden mixing:
rms(total) = 0.73849E-01 rms(broyden)= 0.73769E-01
rms(prec ) = 0.90610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2215
2.2403 1.3943 1.1341 1.1341 0.8983 0.5277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.50203280
-Hartree energ DENC = -20464.37195759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14423020
PAW double counting = 19014.15382512 -18869.84039881
entropy T*S EENTRO = 0.03966963
eigenvalues EBANDS = -2216.35266079
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48355386 eV
energy without entropy = -383.52322349 energy(sigma->0) = -383.49677707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1237707E-01 (-0.9522494E-02)
number of electron 184.0000028 magnetization
augmentation part 6.1558018 magnetization
Broyden mixing:
rms(total) = 0.94602E-01 rms(broyden)= 0.94380E-01
rms(prec ) = 0.10725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1560
2.0178 2.0178 1.0660 1.0660 0.7647 0.7647 0.3953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.50203280
-Hartree energ DENC = -20481.75101208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41965165
PAW double counting = 18998.88007505 -18854.50444371
entropy T*S EENTRO = 0.04106056
eigenvalues EBANDS = -2199.30024665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47117679 eV
energy without entropy = -383.51223735 energy(sigma->0) = -383.48486364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1901732E-01 (-0.1464673E-01)
number of electron 184.0000028 magnetization
augmentation part 6.1523132 magnetization
Broyden mixing:
rms(total) = 0.61114E-01 rms(broyden)= 0.60847E-01
rms(prec ) = 0.73658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1262
2.1574 2.1574 1.0664 1.0664 0.8575 0.8575 0.4235 0.4235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.50203280
-Hartree energ DENC = -20489.84492313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56121855
PAW double counting = 18987.13580175 -18842.74113191
entropy T*S EENTRO = 0.04282015
eigenvalues EBANDS = -2191.34968327
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45215946 eV
energy without entropy = -383.49497961 energy(sigma->0) = -383.46643285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1013021E-01 (-0.4776412E-02)
number of electron 184.0000028 magnetization
augmentation part 6.1499770 magnetization
Broyden mixing:
rms(total) = 0.30532E-01 rms(broyden)= 0.30384E-01
rms(prec ) = 0.41582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
2.6343 2.6343 1.1117 1.1117 0.9195 0.9195 0.9128 0.4117 0.4117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.50203280
-Hartree energ DENC = -20500.37461766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73460733
PAW double counting = 18980.18352169 -18835.76746293
entropy T*S EENTRO = 0.03997665
eigenvalues EBANDS = -2181.00179272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44202925 eV
energy without entropy = -383.48200589 energy(sigma->0) = -383.45535480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1804642E-02 (-0.1498825E-02)
number of electron 184.0000028 magnetization
augmentation part 6.1483425 magnetization
Broyden mixing:
rms(total) = 0.27200E-01 rms(broyden)= 0.27143E-01
rms(prec ) = 0.34002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2270
3.0445 2.5467 1.1313 1.1313 1.0970 0.9392 0.9392 0.5900 0.4252 0.4252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.50203280
-Hartree energ DENC = -20519.02554058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00061794
PAW double counting = 18958.13508041 -18813.68276982
entropy T*S EENTRO = 0.03948327
eigenvalues EBANDS = -2162.65083423
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44022461 eV
energy without entropy = -383.47970787 energy(sigma->0) = -383.45338570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5180319E-02 (-0.8363918E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1479480 magnetization
Broyden mixing:
rms(total) = 0.31302E-01 rms(broyden)= 0.31245E-01
rms(prec ) = 0.36213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2142
3.3843 2.5057 1.1383 1.1383 1.1102 0.9877 0.9877 0.6611 0.5330 0.4552
0.4552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.50203280
-Hartree energ DENC = -20526.21545576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07850765
PAW double counting = 18947.18847023 -18802.73013159
entropy T*S EENTRO = 0.04038581
eigenvalues EBANDS = -2155.55091965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44540493 eV
energy without entropy = -383.48579073 energy(sigma->0) = -383.45886686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6034620E-02 (-0.2285725E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1467415 magnetization
Broyden mixing:
rms(total) = 0.15066E-01 rms(broyden)= 0.15003E-01
rms(prec ) = 0.19159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
3.9520 2.4745 1.6414 0.9812 0.9812 1.1269 1.1269 0.9314 0.9314 0.4424
0.4424 0.4795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.50203280
-Hartree energ DENC = -20532.67566007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13130774
PAW double counting = 18934.26506665 -18789.80193623
entropy T*S EENTRO = 0.03959815
eigenvalues EBANDS = -2149.15355418
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45143955 eV
energy without entropy = -383.49103770 energy(sigma->0) = -383.46463893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1214762E-01 (-0.4449496E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1458852 magnetization
Broyden mixing:
rms(total) = 0.16511E-01 rms(broyden)= 0.16436E-01
rms(prec ) = 0.18688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3344
4.3939 2.5006 2.0394 1.3004 1.0450 1.0450 1.0191 1.0191 0.8114 0.8114
0.4409 0.4409 0.4801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.50203280
-Hartree energ DENC = -20540.60164643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18177336
PAW double counting = 18924.20620749 -18779.74144122
entropy T*S EENTRO = 0.03974175
eigenvalues EBANDS = -2141.29196050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46358717 eV
energy without entropy = -383.50332892 energy(sigma->0) = -383.47683442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.8154148E-02 (-0.1646349E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1464963 magnetization
Broyden mixing:
rms(total) = 0.59880E-02 rms(broyden)= 0.59439E-02
rms(prec ) = 0.74709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4550
5.4798 2.6910 2.4792 1.4902 1.0273 1.0273 1.1272 1.1272 0.8972 0.8972
0.7586 0.4409 0.4409 0.4859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.50203280
-Hartree energ DENC = -20544.23959391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18748035
PAW double counting = 18920.64622035 -18776.18029853
entropy T*S EENTRO = 0.03958634
eigenvalues EBANDS = -2137.66887429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47174131 eV
energy without entropy = -383.51132765 energy(sigma->0) = -383.48493676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9087578E-02 (-0.1227685E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1465786 magnetization
Broyden mixing:
rms(total) = 0.85160E-02 rms(broyden)= 0.84923E-02
rms(prec ) = 0.95498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
6.0069 2.9101 2.4778 1.3105 1.2295 1.2295 1.0741 1.0741 0.8593 0.8593
0.8092 0.8092 0.4403 0.4403 0.4777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.50203280
-Hartree energ DENC = -20547.38622351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19193495
PAW double counting = 18924.83520082 -18780.36931403
entropy T*S EENTRO = 0.03979136
eigenvalues EBANDS = -2134.53595687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48082889 eV
energy without entropy = -383.52062026 energy(sigma->0) = -383.49409268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3049392E-02 (-0.2163630E-04)
number of electron 184.0000028 magnetization
augmentation part 6.1464446 magnetization
Broyden mixing:
rms(total) = 0.44773E-02 rms(broyden)= 0.44660E-02
rms(prec ) = 0.50584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
6.2788 2.9368 2.4708 1.4009 1.4009 1.2519 1.0155 1.0155 1.0015 1.0015
0.8678 0.8678 0.6472 0.4403 0.4403 0.4806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.50203280
-Hartree energ DENC = -20548.10705793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19056126
PAW double counting = 18927.19755896 -18782.73152735
entropy T*S EENTRO = 0.03958140
eigenvalues EBANDS = -2133.81673301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48387828 eV
energy without entropy = -383.52345968 energy(sigma->0) = -383.49707208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2899707E-02 (-0.2142787E-04)
number of electron 184.0000028 magnetization
augmentation part 6.1463658 magnetization
Broyden mixing:
rms(total) = 0.18393E-02 rms(broyden)= 0.18241E-02
rms(prec ) = 0.23322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5365
7.0183 3.1954 2.1765 2.1765 1.3334 1.3334 1.1077 1.1077 1.0246 1.0246
0.8496 0.8496 0.7814 0.7814 0.4403 0.4403 0.4799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.50203280
-Hartree energ DENC = -20548.48146848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18663430
PAW double counting = 18929.96451914 -18785.49766493
entropy T*S EENTRO = 0.03948211
eigenvalues EBANDS = -2133.44201853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48677799 eV
energy without entropy = -383.52626010 energy(sigma->0) = -383.49993869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3182629E-02 (-0.1489381E-04)
number of electron 184.0000028 magnetization
augmentation part 6.1462985 magnetization
Broyden mixing:
rms(total) = 0.15360E-02 rms(broyden)= 0.15353E-02
rms(prec ) = 0.18025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5629
7.4590 3.5183 2.2573 2.2573 1.2169 1.2169 1.2636 1.2636 1.0150 1.0150
0.8678 0.8678 0.9110 0.9110 0.7302 0.4403 0.4403 0.4798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.50203280
-Hartree energ DENC = -20548.90584683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18162529
PAW double counting = 18933.35117782 -18788.88353816
entropy T*S EENTRO = 0.03945389
eigenvalues EBANDS = -2133.01657102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48996062 eV
energy without entropy = -383.52941451 energy(sigma->0) = -383.50311192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1156208E-02 (-0.3771895E-05)
number of electron 184.0000028 magnetization
augmentation part 6.1462299 magnetization
Broyden mixing:
rms(total) = 0.13275E-02 rms(broyden)= 0.13262E-02
rms(prec ) = 0.15384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6195
7.7422 3.9106 2.4300 2.4300 1.5766 1.5766 1.1720 1.1720 1.0514 1.0514
0.8671 0.8671 0.9568 0.9568 0.9222 0.7271 0.4403 0.4403 0.4799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.50203280
-Hartree energ DENC = -20549.04426446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18010599
PAW double counting = 18933.91181108 -18789.44432842
entropy T*S EENTRO = 0.03944793
eigenvalues EBANDS = -2132.87762734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49111683 eV
energy without entropy = -383.53056476 energy(sigma->0) = -383.50426614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1208288E-02 (-0.6413741E-05)
number of electron 184.0000028 magnetization
augmentation part 6.1462009 magnetization
Broyden mixing:
rms(total) = 0.74048E-03 rms(broyden)= 0.73990E-03
rms(prec ) = 0.85962E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6357
7.8996 4.4222 2.5382 2.5382 1.6253 1.4778 1.1404 1.1404 1.1931 1.0700
1.0700 0.9824 0.9824 0.8624 0.8624 0.8134 0.7344 0.4403 0.4403 0.4799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.50203280
-Hartree energ DENC = -20549.08672025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17702913
PAW double counting = 18933.10465082 -18788.63716862
entropy T*S EENTRO = 0.03946374
eigenvalues EBANDS = -2132.83331832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49232512 eV
energy without entropy = -383.53178885 energy(sigma->0) = -383.50547969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3559971E-03 (-0.9898351E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1461698 magnetization
Broyden mixing:
rms(total) = 0.35780E-03 rms(broyden)= 0.35613E-03
rms(prec ) = 0.43993E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6624
8.1700 4.7873 2.5857 2.5857 1.6849 1.6849 1.2035 1.2035 1.2904 1.1111
1.1111 1.0126 1.0126 0.8581 0.8581 0.8363 0.8363 0.7166 0.4403 0.4403
0.4799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.50203280
-Hartree energ DENC = -20549.12939874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17707277
PAW double counting = 18933.33063380 -18788.86326844
entropy T*S EENTRO = 0.03946210
eigenvalues EBANDS = -2132.79092101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49268111 eV
energy without entropy = -383.53214322 energy(sigma->0) = -383.50583515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1830579E-03 (-0.9866315E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1461939 magnetization
Broyden mixing:
rms(total) = 0.37151E-03 rms(broyden)= 0.37100E-03
rms(prec ) = 0.42746E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6804
8.2794 5.2842 2.7434 2.5795 1.7468 1.7468 1.4387 1.1620 1.1620 1.1670
1.1670 1.0114 1.0114 0.8597 0.8597 0.9154 0.9154 0.8287 0.7303 0.4403
0.4403 0.4799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.50203280
-Hartree energ DENC = -20549.15624775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17680224
PAW double counting = 18933.40610072 -18788.93873450
entropy T*S EENTRO = 0.03944897
eigenvalues EBANDS = -2132.76397223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49286417 eV
energy without entropy = -383.53231314 energy(sigma->0) = -383.50601383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1304663E-03 (-0.3717174E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1461905 magnetization
Broyden mixing:
rms(total) = 0.20634E-03 rms(broyden)= 0.20596E-03
rms(prec ) = 0.25212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7178
8.6144 5.5145 3.0810 2.6111 2.0360 1.5444 1.5444 1.2493 1.2493 1.3302
1.0133 1.0133 1.0945 1.0945 0.8605 0.8605 0.9226 0.9226 0.4403 0.4403
0.8671 0.4799 0.7261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.50203280
-Hartree energ DENC = -20549.16694176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17676978
PAW double counting = 18932.94210607 -18788.47484810
entropy T*S EENTRO = 0.03944435
eigenvalues EBANDS = -2132.75326338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49299464 eV
energy without entropy = -383.53243899 energy(sigma->0) = -383.50614276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9203035E-04 (-0.4410359E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1461911 magnetization
Broyden mixing:
rms(total) = 0.20078E-03 rms(broyden)= 0.20035E-03
rms(prec ) = 0.22349E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7249
8.6353 5.9305 3.2420 2.3395 2.1855 2.1855 1.1688 1.1688 1.3211 1.3211
1.0211 1.0211 1.1198 1.1198 1.0311 1.0311 0.8619 0.8619 0.8723 0.8723
0.4403 0.4403 0.4799 0.7255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.50203280
-Hartree energ DENC = -20549.18307876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17673257
PAW double counting = 18932.47201511 -18788.00477525
entropy T*S EENTRO = 0.03944850
eigenvalues EBANDS = -2132.73716724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49308667 eV
energy without entropy = -383.53253517 energy(sigma->0) = -383.50623617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3474881E-04 (-0.1426959E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1461887 magnetization
Broyden mixing:
rms(total) = 0.93030E-04 rms(broyden)= 0.92876E-04
rms(prec ) = 0.10993E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7585
8.7062 6.2283 3.7436 2.5417 2.5417 1.6929 1.2404 1.2404 1.4895 1.4895
1.0251 1.0251 1.1282 1.1282 1.1419 1.1419 0.8610 0.8610 0.4403 0.4403
0.8985 0.8985 0.8523 0.7265 0.4799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.50203280
-Hartree energ DENC = -20549.19335209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17688052
PAW double counting = 18932.62893909 -18788.16170902
entropy T*S EENTRO = 0.03944342
eigenvalues EBANDS = -2132.72706173
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49312142 eV
energy without entropy = -383.53256484 energy(sigma->0) = -383.50626922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2533552E-04 (-0.1594695E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1461957 magnetization
Broyden mixing:
rms(total) = 0.12290E-03 rms(broyden)= 0.12269E-03
rms(prec ) = 0.13314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7714
8.8003 6.4001 3.9812 2.5506 2.5506 2.0637 2.0637 1.1586 1.1586 1.3182
1.1587 1.1587 1.0250 1.0250 1.1061 1.1061 0.8606 0.8606 0.4403 0.4403
0.4799 0.9424 0.9424 0.8697 0.8697 0.7263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.50203280
-Hartree energ DENC = -20549.19942943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17688119
PAW double counting = 18932.63041884 -18788.16316369
entropy T*S EENTRO = 0.03944044
eigenvalues EBANDS = -2132.72103250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49314675 eV
energy without entropy = -383.53258719 energy(sigma->0) = -383.50629357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8921257E-05 (-0.5254094E-07)
number of electron 184.0000028 magnetization
augmentation part 6.1461957 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14191.50203280
-Hartree energ DENC = -20549.19956086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17684885
PAW double counting = 18932.67149586 -18788.20422359
entropy T*S EENTRO = 0.03944193
eigenvalues EBANDS = -2132.72089626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49315567 eV
energy without entropy = -383.53259760 energy(sigma->0) = -383.50630298
--------------------------------------------------------------------------------------------------------
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 -57.5719 2 -57.4043 3 -57.9612 4 -57.6627 5 -57.5709
6 -58.0359 7 -93.0496 8 -93.5116 9 -92.9999 10 -92.7348
11 -92.7299 12 -93.1911 13 -93.5878 14 -93.1627 15 -92.7974
16 -92.8752 17 -79.3507 18 -79.6714 19 -80.4244 20 -80.2359
21 -79.5191 22 -79.8495 23 -80.5040 24 -80.3089 25 -71.9138
26 -72.1707 27 -72.1843 28 -71.9469 29 -72.4548 30 -72.2314
31 -41.6902 32 -41.5964 33 -43.3913 34 -41.2025 35 -41.1578
36 -41.2627 37 -41.7573 38 -41.7925 39 -41.7263 40 -44.7466
41 -44.6809 42 -39.7006 43 -39.6985 44 -39.6469 45 -39.7252
46 -39.6867 47 -39.7688 48 -42.8672 49 -42.8990 50 -42.8548
51 -42.9090 52 -41.7903 53 -41.6988 54 -43.5521 55 -41.3959
56 -41.3301 57 -41.4818 58 -41.8261 59 -41.8571 60 -41.8031
61 -44.8311 62 -44.7439 63 -39.9121 64 -39.8899 65 -39.8278
66 -39.7998 67 -39.7795 68 -39.8415 69 -43.0563 70 -43.0234
71 -42.9833 72 -43.0310
E-fermi : -5.1301 XC(G=0): -1.0341 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0696 2.00000
2 -25.0000 2.00000
3 -24.5234 2.00000
4 -24.4428 2.00000
5 -24.1815 2.00000
6 -24.0290 2.00000
7 -23.6739 2.00000
8 -23.5004 2.00000
9 -20.6031 2.00000
10 -20.4591 2.00000
11 -20.3789 2.00000
12 -20.2704 2.00000
13 -19.5725 2.00000
14 -19.4757 2.00000
15 -17.3102 2.00000
16 -17.2191 2.00000
17 -16.8209 2.00000
18 -16.6895 2.00000
19 -16.4167 2.00000
20 -16.2622 2.00000
21 -13.7350 2.00000
22 -13.5759 2.00000
23 -13.3931 2.00000
24 -13.1981 2.00000
25 -12.8156 2.00000
26 -12.7580 2.00000
27 -12.5659 2.00000
28 -12.5016 2.00000
29 -12.2732 2.00000
30 -12.1025 2.00000
31 -11.7387 2.00000
32 -11.5848 2.00000
33 -11.4518 2.00000
34 -11.3998 2.00000
35 -11.2998 2.00000
36 -11.2509 2.00000
37 -10.6102 2.00000
38 -10.4810 2.00000
39 -10.2674 2.00000
40 -10.1616 2.00000
41 -10.0220 2.00000
42 -9.9151 2.00000
43 -9.8640 2.00000
44 -9.7751 2.00000
45 -9.6735 2.00000
46 -9.6401 2.00000
47 -9.5382 2.00000
48 -9.4899 2.00000
49 -9.4294 2.00000
50 -9.3654 2.00000
51 -9.3038 2.00000
52 -9.2289 2.00000
53 -9.1456 2.00000
54 -9.1016 2.00000
55 -9.0582 2.00000
56 -8.9105 2.00000
57 -8.8244 2.00000
58 -8.6988 2.00000
59 -8.6776 2.00000
60 -8.6062 2.00000
61 -8.4638 2.00000
62 -8.4210 2.00000
63 -8.2450 2.00000
64 -8.1572 2.00000
65 -8.1232 2.00000
66 -8.0509 2.00000
67 -7.9486 2.00000
68 -7.9002 2.00000
69 -7.8644 2.00000
70 -7.7832 2.00000
71 -7.5493 2.00000
72 -7.4454 2.00000
73 -7.4364 2.00000
74 -7.3319 2.00000
75 -7.2136 2.00000
76 -7.1013 2.00000
77 -7.0379 2.00000
78 -7.0154 2.00000
79 -6.8920 2.00000
80 -6.8132 2.00000
81 -6.7848 2.00000
82 -6.7249 2.00000
83 -6.7083 2.00000
84 -6.5409 2.00000
85 -6.1289 2.00000
86 -6.0714 2.00000
87 -5.9265 2.00000
88 -5.8492 2.00000
89 -5.5775 2.00691
90 -5.3447 2.06225
91 -5.3037 2.01093
92 -5.2701 1.91991
93 -0.8434 -0.00000
94 -0.7560 -0.00000
95 -0.4170 -0.00000
96 -0.3103 -0.00000
97 -0.1981 -0.00000
98 -0.1170 -0.00000
99 -0.0472 -0.00000
100 -0.0215 -0.00000
101 0.1569 -0.00000
102 0.2335 0.00000
103 0.2830 0.00000
104 0.3554 0.00000
105 0.3860 0.00000
106 0.4007 0.00000
107 0.5078 0.00000
108 0.5197 0.00000
109 0.5577 0.00000
110 0.6188 0.00000
111 0.6453 0.00000
112 0.6588 0.00000
113 0.6797 0.00000
114 0.7089 0.00000
115 0.7575 0.00000
116 0.7717 0.00000
117 0.8086 0.00000
118 0.8182 0.00000
119 0.8302 0.00000
120 0.8568 0.00000
121 0.9069 0.00000
122 0.9193 0.00000
123 0.9308 0.00000
124 1.0528 0.00000
125 1.0617 0.00000
126 1.0783 0.00000
127 1.0957 0.00000
128 1.1185 0.00000
129 1.1634 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.998 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.445 -0.003 0.005 -18.660 0.005 -0.009
-0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.651 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.638
total augmentation occupancy for first ion, spin component: 1
7.252 -3.073 0.101 0.201 -0.039 0.015 0.031 -0.006
-3.073 1.330 -0.076 -0.159 0.037 -0.008 -0.017 0.004
0.101 -0.076 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.201 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.037 -0.005 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5015.98511 3842.25791 5333.24628 628.06159 -453.09893 1358.23639
Hartree 7003.26785 5974.78046 7571.15474 528.29127 -380.61691 1310.27464
E(xc) -723.80862 -724.06297 -723.88392 0.26941 -0.29839 -0.08769
Local -14010.98583-11806.64081-14871.25384 -1148.19024 811.92760 -2670.49301
n-local -65.17610 -62.84858 -64.38355 0.04635 -0.16307 -1.29340
augment 10.95675 10.20117 10.05827 -0.35701 1.46779 -0.03650
Kinetic 2746.09124 2742.21575 2721.28698 -7.49128 20.75423 3.99629
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9068599 -11.3343146 -11.0122984 0.6300892 -0.0276842 0.5967091
in kB -1.9416360 -2.0177313 -1.9604061 0.1121683 -0.0049283 0.1062260
external PRESSURE = -1.9732578 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.553E+02 0.183E+03 0.271E+02 -.549E+02 -.180E+03 -.268E+02 -.333E+00 -.303E+01 -.295E+00 0.119E-03 -.193E-04 0.107E-03
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0.857E+02 -.192E+02 -.259E+02 -.924E+02 0.214E+02 0.248E+02 0.673E+01 -.224E+01 0.114E+01 0.263E-03 -.870E-04 0.279E-04
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-.366E+02 -.623E+02 0.748E+02 0.397E+02 0.691E+02 -.777E+02 -.304E+01 -.683E+01 0.292E+01 0.174E-04 0.454E-05 -.337E-04
0.146E+02 -.435E+01 -.813E+02 -.146E+02 0.339E+01 0.866E+02 0.568E-01 0.968E+00 -.529E+01 -.171E-04 0.885E-05 0.770E-04
0.417E+02 0.253E+02 0.523E+01 -.449E+02 -.291E+02 -.756E+01 0.320E+01 0.371E+01 0.235E+01 0.106E-05 -.524E-05 0.517E-04
0.407E+02 -.650E+02 -.999E+01 -.429E+02 0.699E+02 0.916E+01 0.217E+01 -.481E+01 0.826E+00 -.918E-05 0.376E-04 0.380E-04
0.111E+02 -.819E+02 0.140E+02 -.113E+02 0.868E+02 -.161E+02 0.174E+00 -.493E+01 0.213E+01 -.752E-05 -.500E-04 0.288E-04
0.427E+01 -.354E+02 -.734E+02 -.403E+01 0.359E+02 0.787E+02 -.226E+00 -.560E+00 -.532E+01 -.106E-04 -.159E-04 0.243E-04
0.620E+02 -.147E+02 -.425E+00 -.668E+02 0.124E+02 -.675E+00 0.474E+01 0.232E+01 0.110E+01 0.114E-04 -.338E-06 0.252E-04
-.347E+02 -.891E+02 0.868E+02 0.366E+02 0.954E+02 -.919E+02 -.197E+01 -.630E+01 0.506E+01 0.333E-05 -.426E-04 -.232E-04
-.370E+02 -.902E+02 -.711E+02 0.373E+02 0.962E+02 0.767E+02 -.327E+00 -.603E+01 -.568E+01 -.460E-05 -.888E-04 -.429E-04
-.463E+02 0.150E+02 0.512E+02 0.470E+02 -.152E+02 -.541E+02 -.713E+00 0.160E+00 0.298E+01 0.453E-04 0.305E-04 -.178E-04
-.711E+02 0.256E+02 -.192E+02 0.736E+02 -.265E+02 0.209E+02 -.244E+01 0.845E+00 -.170E+01 0.378E-04 -.938E-06 0.138E-04
0.374E+02 0.436E+02 -.216E+00 -.401E+02 -.450E+02 0.121E+01 0.263E+01 0.134E+01 -.975E+00 -.737E-04 0.126E-06 0.202E-04
0.703E+01 0.130E+01 0.522E+02 -.756E+01 0.473E+00 -.546E+02 0.539E+00 -.178E+01 0.249E+01 -.321E-04 0.308E-04 -.284E-04
0.375E+02 -.274E+01 -.276E+02 -.398E+02 0.471E+01 0.278E+02 0.232E+01 -.200E+01 -.192E+00 -.409E-04 0.137E-05 0.462E-04
0.185E+02 0.570E+02 -.249E+02 -.196E+02 -.598E+02 0.253E+02 0.109E+01 0.285E+01 -.376E+00 -.226E-04 -.228E-05 0.267E-04
-.284E+02 -.570E+02 -.553E+02 0.296E+02 0.633E+02 0.569E+02 -.133E+01 -.665E+01 -.168E+01 -.219E-05 0.192E-06 0.237E-04
-.750E+02 0.561E+02 -.451E+02 0.800E+02 -.597E+02 0.465E+02 -.547E+01 0.392E+01 -.148E+01 0.179E-05 0.718E-05 0.856E-05
-.702E+02 0.113E+02 0.649E+02 0.754E+02 -.969E+01 -.698E+02 -.517E+01 -.158E+01 0.481E+01 0.153E-03 0.765E-04 -.120E-03
-.349E+02 0.835E+02 -.333E+02 0.369E+02 -.891E+02 0.378E+02 -.196E+01 0.548E+01 -.438E+01 0.537E-04 -.120E-03 0.143E-03
-----------------------------------------------------------------------------------------------
0.391E+02 -.588E+02 -.326E+02 -.526E-12 0.128E-12 -.220E-12 -.391E+02 0.588E+02 0.326E+02 -.163E-03 -.164E-02 0.315E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23351 10.56457 4.71045 -0.011835 -0.005586 -0.004922
7.78894 7.95929 3.98134 -0.014176 -0.011180 -0.003289
3.88419 9.14078 3.22953 -0.008477 0.001517 -0.004132
19.57946 12.75546 7.47813 0.026821 -0.012028 0.003608
16.68918 11.59939 7.51188 0.032748 -0.040020 0.014015
18.07675 15.49520 7.47599 0.005817 -0.003568 -0.004836
7.84835 9.82218 4.08286 0.084556 0.017719 0.052724
4.83279 10.73365 3.49593 0.005301 -0.000888 0.007845
10.59351 10.81083 5.22776 0.063732 -0.023734 -0.015258
13.26303 9.51570 5.22736 -0.010985 0.006029 0.038227
11.02421 8.46517 7.09243 -0.005047 0.058088 -0.006145
18.39664 11.47750 6.76524 -0.038156 0.073505 -0.051120
19.50662 14.48707 6.80515 -0.029970 0.002941 -0.025344
19.30029 8.42479 6.70985 -0.035023 -0.036109 -0.108674
17.35166 6.39656 5.65270 0.071991 -0.152246 -0.147584
17.19911 7.31264 8.57742 -0.372384 -0.164074 -0.486955
8.22412 10.47615 2.61189 -0.015461 0.004251 -0.020759
9.05202 10.23065 5.14564 -0.120273 -0.030081 -0.052271
5.56691 11.25125 2.08185 -0.006076 0.005821 -0.005445
3.77398 11.95570 3.90487 -0.004297 0.007897 -0.000129
18.30975 11.64467 5.11929 0.004770 -0.006619 0.049083
18.98927 9.98430 7.12458 0.025092 -0.046559 0.035436
19.38601 14.26786 5.14707 -0.006892 -0.010451 0.029104
20.93273 15.31555 7.04093 0.027540 0.044607 0.030424
11.63528 9.55110 5.85114 -0.014190 -0.011366 0.006360
10.14865 9.22099 8.37415 -0.027695 -0.041935 -0.050458
13.90979 11.11526 5.31103 0.002437 0.009246 -0.001653
17.93911 7.37899 6.97745 0.048818 0.107319 0.212645
18.24639 7.68657 9.86997 0.893298 0.204729 0.575010
18.40027 5.13765 5.08681 -0.244271 0.258790 -0.025532
5.88383 9.99316 5.58763 0.004982 0.005625 0.000736
6.46902 11.58179 5.07096 0.002271 0.000768 0.000246
7.46186 10.88923 2.15345 0.014454 -0.016789 0.010597
7.63343 7.49768 4.96766 -0.005600 -0.000988 0.007936
8.74007 7.57842 3.57959 0.002521 -0.004745 -0.002148
6.98564 7.62014 3.30936 0.000628 -0.005089 0.003030
3.08892 9.26654 2.47843 0.006277 0.000446 0.003326
3.41671 8.78765 4.16245 -0.000455 0.003011 -0.004167
4.55460 8.34286 2.87597 -0.003890 -0.001612 -0.001449
5.01002 11.71373 1.43570 0.000631 0.002251 -0.002251
2.92107 11.70745 4.29217 -0.001622 -0.004041 0.001090
11.08709 11.21140 3.88079 -0.000544 0.008589 -0.000975
10.55903 11.98626 6.14358 -0.006039 0.016124 0.017779
13.98865 8.47269 6.02061 -0.001493 0.002809 -0.015231
13.32797 9.16371 3.77864 -0.009897 -0.019454 -0.025210
10.08119 7.48337 6.48636 -0.011267 -0.015152 -0.001034
12.20896 7.78055 7.67910 0.007747 -0.009119 0.007928
9.20030 9.55100 8.20654 0.017479 -0.008727 0.000097
10.62729 9.83177 9.03105 0.017123 0.027111 0.025144
14.61335 11.40636 4.63547 0.006158 -0.004242 -0.016831
14.07690 11.55885 6.21159 -0.021673 0.001198 -0.014867
19.45265 12.78330 8.57392 0.013595 0.009844 0.005534
20.60208 12.38231 7.29109 0.011262 0.007932 0.004761
18.68809 12.48621 4.78718 -0.006176 -0.003736 0.009182
16.68878 11.40631 8.59505 0.020628 0.008904 -0.000355
16.04118 10.84976 7.03456 -0.025269 -0.009237 0.017620
16.24868 12.59272 7.33900 -0.013693 0.018713 -0.001441
18.05298 16.50374 7.03496 0.001187 0.000856 0.000299
18.13806 15.60627 8.57039 0.006860 0.000628 -0.009389
17.11396 15.01248 7.24962 0.005397 -0.001491 -0.002988
19.61670 15.01802 4.57710 0.006931 0.012675 -0.008544
20.94190 16.01622 7.71111 0.001573 -0.014229 -0.016032
19.64394 8.32288 5.25598 0.003484 0.004400 0.040913
20.47585 8.01690 7.53009 0.010431 -0.003486 0.023835
16.09790 5.75866 6.14430 -0.012022 0.001987 0.017288
17.10583 7.25387 4.45788 0.003544 -0.000887 0.018384
16.07873 8.29740 8.67391 0.029480 -0.020995 0.010923
16.68473 5.91942 8.75292 0.031114 0.054587 0.010756
18.45073 8.66501 10.10415 -0.124967 -0.353099 -0.091388
19.07080 7.10442 10.07955 -0.450809 0.262775 -0.120065
19.13538 5.36288 4.42419 0.072547 0.008399 -0.057745
18.68296 4.38521 5.70237 0.069402 -0.168528 0.114732
-----------------------------------------------------------------------------------
total drift: 0.028283 -0.037048 0.018299
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4931556736 eV
energy without entropy= -383.5325975999 energy(sigma->0) = -383.50630298
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.494 0.013 2.179
5 0.673 1.506 0.017 2.196
6 0.671 1.504 0.017 2.192
7 0.667 0.959 0.332 1.958
8 0.672 0.958 0.318 1.948
9 0.677 0.962 0.267 1.906
10 0.679 0.984 0.239 1.901
11 0.679 0.981 0.234 1.894
12 0.666 0.961 0.336 1.963
13 0.672 0.959 0.318 1.949
14 0.673 0.965 0.274 1.913
15 0.678 0.980 0.235 1.894
16 0.680 0.984 0.240 1.903
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.979 0.005 4.217
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.965 2.235 0.014 3.213
28 0.974 2.195 0.006 3.176
29 0.963 2.231 0.014 3.207
30 0.964 2.236 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.166
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.158 0.004 0.000 0.162
70 0.158 0.004 0.000 0.162
71 0.161 0.004 0.000 0.166
72 0.163 0.004 0.000 0.167
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 708.790
User time (sec): 640.216
System time (sec): 68.574
Elapsed time (sec): 710.988
Maximum memory used (kb): 1304584.
Average memory used (kb): N/A
Minor page faults: 382059
Major page faults: 0
Voluntary context switches: 12648