iterations/neb0_image09_iter75_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 14:09:55
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 0.223 0.525 0.339- 31 1.11 32 1.12 7 1.89 8 1.89
2 0.274 0.396 0.289- 36 1.07 34 1.08 35 1.09 7 1.82
3 0.143 0.455 0.238- 37 1.11 38 1.11 39 1.11 8 1.88
4 0.625 0.663 0.479- 52 1.25 13 1.71 12 2.01
5 0.531 0.590 0.468- 27 1.65 12 2.03
6 0.588 0.778 0.477- 58 1.06 60 1.06 59 1.10 13 1.57
7 0.277 0.487 0.298- 17 1.64 18 1.76 2 1.82 1 1.89
8 0.175 0.534 0.257- 19 1.68 20 1.69 3 1.88 1 1.89
9 0.377 0.548 0.375- 43 1.39 25 1.69 18 1.74
10 0.468 0.482 0.379- 45 1.28 27 1.69 25 1.82
11 0.381 0.420 0.501- 46 1.60 47 1.60 26 1.78 25 2.03
12 0.596 0.578 0.439- 22 1.58 4 2.01 21 2.01 5 2.03
13 0.626 0.739 0.427- 6 1.57 24 1.69 4 1.71 23 1.75
14 0.627 0.416 0.423- 64 1.51 63 1.52 28 1.72 22 1.81
15 0.565 0.322 0.354- 65 1.44 66 1.51 28 1.63 30 1.68
16 0.559 0.371 0.548- 67 1.44 68 1.49 29 1.70 28 1.76
17 0.288 0.522 0.202- 33 0.96 7 1.64
18 0.328 0.505 0.351- 9 1.74 7 1.76
19 0.199 0.559 0.161- 40 0.95 8 1.68
20 0.139 0.595 0.281- 41 0.95 8 1.69
21 0.607 0.581 0.307- 54 0.98 12 2.01
22 0.607 0.500 0.439- 12 1.58 14 1.81
23 0.633 0.709 0.319- 61 0.98 13 1.75
24 0.680 0.749 0.452- 62 1.14 13 1.69
25 0.410 0.488 0.417- 9 1.69 10 1.82 11 2.03
26 0.352 0.465 0.584- 49 1.06 48 1.12 11 1.78
27 0.485 0.548 0.441- 51 0.74 5 1.65 10 1.69
28 0.580 0.368 0.439- 15 1.63 14 1.72 16 1.76
29 0.593 0.387 0.636- 70 0.97 69 1.06 16 1.70
30 0.600 0.261 0.319- 72 1.00 71 1.01 15 1.68
31 0.209 0.497 0.396- 1 1.11
32 0.228 0.577 0.362- 1 1.12
33 0.264 0.542 0.169- 17 0.96
34 0.269 0.373 0.353- 2 1.08
35 0.305 0.378 0.262- 2 1.09
36 0.248 0.378 0.245- 2 1.07
37 0.116 0.459 0.188- 3 1.11
38 0.128 0.436 0.301- 3 1.11
39 0.166 0.416 0.215- 3 1.11
40 0.182 0.583 0.118- 19 0.95
41 0.111 0.585 0.309- 20 0.95
42 0.399 0.586 0.281-
43 0.366 0.598 0.434- 9 1.39
44 0.477 0.403 0.434-
45 0.465 0.491 0.294- 10 1.28
46 0.350 0.371 0.446- 11 1.60
47 0.426 0.385 0.534- 11 1.60
48 0.316 0.473 0.563- 26 1.12
49 0.375 0.489 0.627- 26 1.06
50 0.511 0.542 0.333-
51 0.501 0.536 0.476- 27 0.74
52 0.617 0.636 0.552- 4 1.25
53 0.657 0.594 0.433-
54 0.614 0.628 0.297- 21 0.98
55 0.515 0.552 0.535-
56 0.522 0.554 0.380-
57 0.529 0.660 0.460-
58 0.590 0.826 0.446- 6 1.06
59 0.591 0.782 0.549- 6 1.10
60 0.559 0.750 0.460- 6 1.06
61 0.640 0.752 0.292- 23 0.98
62 0.683 0.799 0.488- 24 1.14
63 0.641 0.422 0.326- 14 1.52
64 0.668 0.404 0.479- 14 1.51
65 0.524 0.294 0.388- 15 1.44
66 0.556 0.366 0.274- 15 1.51
67 0.521 0.416 0.545- 16 1.44
68 0.542 0.301 0.558- 16 1.49
69 0.601 0.437 0.651- 29 1.06
70 0.619 0.358 0.644- 29 0.97
71 0.623 0.272 0.273- 30 1.01
72 0.608 0.223 0.359- 30 1.00
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)
0.223042010 0.524622210 0.338524670
0.273575730 0.396159390 0.288707620
0.142953950 0.454635370 0.238044200
0.624576740 0.663333230 0.478649310
0.530664050 0.589522130 0.468458400
0.587511980 0.778418480 0.476766300
0.277141010 0.486792690 0.297954490
0.175433060 0.534058980 0.256812610
0.376859590 0.547626870 0.374927230
0.467752740 0.482143670 0.378520680
0.381384690 0.420351220 0.500575220
0.596133380 0.577541020 0.439194920
0.625528160 0.739474900 0.427457560
0.627199810 0.415978310 0.423486000
0.565183800 0.322187730 0.354336330
0.558709990 0.371216440 0.547907660
0.288175610 0.522471880 0.201995870
0.327959340 0.504550640 0.351387660
0.199096060 0.559407500 0.160708820
0.138571490 0.595443630 0.281259020
0.606521140 0.580619220 0.306935500
0.606513680 0.500102870 0.438700280
0.633041730 0.708908010 0.319389730
0.680234030 0.749124020 0.452404440
0.410324230 0.487549800 0.417465350
0.351565090 0.465323930 0.583965320
0.485339900 0.547791080 0.440555200
0.580358570 0.367856630 0.439242350
0.593149980 0.387208160 0.635677030
0.599574000 0.261445920 0.318732380
0.208973260 0.497050980 0.396372690
0.228416340 0.577260760 0.361823460
0.263862970 0.541633220 0.169325250
0.268892970 0.372524650 0.353116150
0.305205010 0.377714180 0.262078550
0.247809120 0.378366090 0.244941400
0.116327240 0.459430680 0.187545760
0.127917350 0.436083170 0.300675430
0.166391430 0.415537560 0.214757000
0.181781820 0.583085200 0.117831090
0.111130150 0.584575810 0.308843540
0.398561580 0.585653990 0.280743780
0.365806850 0.598254940 0.433945680
0.477245690 0.403262570 0.433903920
0.465489020 0.491474730 0.294399330
0.349563680 0.370979390 0.446335100
0.426481680 0.385434110 0.534035460
0.316007520 0.472532460 0.562830740
0.374871730 0.489178190 0.626803540
0.510796180 0.542299070 0.332704520
0.500690890 0.535582640 0.475996250
0.616718790 0.635645160 0.552026220
0.656710820 0.594303790 0.432976170
0.613756530 0.627871990 0.296742120
0.514773860 0.552353870 0.535241800
0.521741140 0.554412240 0.380337250
0.529326740 0.660381530 0.459849150
0.589998520 0.825804110 0.445563820
0.591188940 0.781796160 0.549287290
0.558774000 0.750209770 0.460148290
0.640419190 0.752261580 0.292484400
0.682861910 0.799314780 0.488351700
0.641251350 0.421842260 0.326200570
0.668466440 0.403748820 0.479289410
0.524457570 0.294095960 0.387806340
0.556133120 0.366232290 0.274364640
0.521210820 0.416219600 0.545498430
0.542496110 0.301099480 0.558357940
0.600944130 0.437367480 0.651414220
0.618553230 0.357580580 0.644372070
0.623484050 0.271552340 0.272890800
0.608112550 0.223428810 0.358854780
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)
0.22304201 0.52462221 0.33852467
0.27357573 0.39615939 0.28870762
0.14295395 0.45463537 0.23804420
0.62457674 0.66333323 0.47864931
0.53066405 0.58952213 0.46845840
0.58751198 0.77841848 0.47676630
0.27714101 0.48679269 0.29795449
0.17543306 0.53405898 0.25681261
0.37685959 0.54762687 0.37492723
0.46775274 0.48214367 0.37852068
0.38138469 0.42035122 0.50057522
0.59613338 0.57754102 0.43919492
0.62552816 0.73947490 0.42745756
0.62719981 0.41597831 0.42348600
0.56518380 0.32218773 0.35433633
0.55870999 0.37121644 0.54790766
0.28817561 0.52247188 0.20199587
0.32795934 0.50455064 0.35138766
0.19909606 0.55940750 0.16070882
0.13857149 0.59544363 0.28125902
0.60652114 0.58061922 0.30693550
0.60651368 0.50010287 0.43870028
0.63304173 0.70890801 0.31938973
0.68023403 0.74912402 0.45240444
0.41032423 0.48754980 0.41746535
0.35156509 0.46532393 0.58396532
0.48533990 0.54779108 0.44055520
0.58035857 0.36785663 0.43924235
0.59314998 0.38720816 0.63567703
0.59957400 0.26144592 0.31873238
0.20897326 0.49705098 0.39637269
0.22841634 0.57726076 0.36182346
0.26386297 0.54163322 0.16932525
0.26889297 0.37252465 0.35311615
0.30520501 0.37771418 0.26207855
0.24780912 0.37836609 0.24494140
0.11632724 0.45943068 0.18754576
0.12791735 0.43608317 0.30067543
0.16639143 0.41553756 0.21475700
0.18178182 0.58308520 0.11783109
0.11113015 0.58457581 0.30884354
0.39856158 0.58565399 0.28074378
0.36580685 0.59825494 0.43394568
0.47724569 0.40326257 0.43390392
0.46548902 0.49147473 0.29439933
0.34956368 0.37097939 0.44633510
0.42648168 0.38543411 0.53403546
0.31600752 0.47253246 0.56283074
0.37487173 0.48917819 0.62680354
0.51079618 0.54229907 0.33270452
0.50069089 0.53558264 0.47599625
0.61671879 0.63564516 0.55202622
0.65671082 0.59430379 0.43297617
0.61375653 0.62787199 0.29674212
0.51477386 0.55235387 0.53524180
0.52174114 0.55441224 0.38033725
0.52932674 0.66038153 0.45984915
0.58999852 0.82580411 0.44556382
0.59118894 0.78179616 0.54928729
0.55877400 0.75020977 0.46014829
0.64041919 0.75226158 0.29248440
0.68286191 0.79931478 0.48835170
0.64125135 0.42184226 0.32620057
0.66846644 0.40374882 0.47928941
0.52445757 0.29409596 0.38780634
0.55613312 0.36623229 0.27436464
0.52121082 0.41621960 0.54549843
0.54249611 0.30109948 0.55835794
0.60094413 0.43736748 0.65141422
0.61855323 0.35758058 0.64437207
0.62348405 0.27155234 0.27289080
0.60811255 0.22342881 0.35885478
position of ions in cartesian coordinates (Angst):
6.69126030 10.49244420 5.07787005
8.20727190 7.92318780 4.33061430
4.28861850 9.09270740 3.57066300
18.73730220 13.26666460 7.17973965
15.91992150 11.79044260 7.02687600
17.62535940 15.56836960 7.15149450
8.31423030 9.73585380 4.46931735
5.26299180 10.68117960 3.85218915
11.30578770 10.95253740 5.62390845
14.03258220 9.64287340 5.67781020
11.44154070 8.40702440 7.50862830
17.88400140 11.55082040 6.58792380
18.76584480 14.78949800 6.41186340
18.81599430 8.31956620 6.35229000
16.95551400 6.44375460 5.31504495
16.76129970 7.42432880 8.21861490
8.64526830 10.44943760 3.02993805
9.83878020 10.09101280 5.27081490
5.97288180 11.18815000 2.41063230
4.15714470 11.90887260 4.21888530
18.19563420 11.61238440 4.60403250
18.19541040 10.00205740 6.58050420
18.99125190 14.17816020 4.79084595
20.40702090 14.98248040 6.78606660
12.30972690 9.75099600 6.26198025
10.54695270 9.30647860 8.75947980
14.56019700 10.95582160 6.60832800
17.41075710 7.35713260 6.58863525
17.79449940 7.74416320 9.53515545
17.98722000 5.22891840 4.78098570
6.26919780 9.94101960 5.94559035
6.85249020 11.54521520 5.42735190
7.91588910 10.83266440 2.53987875
8.06678910 7.45049300 5.29674225
9.15615030 7.55428360 3.93117825
7.43427360 7.56732180 3.67412100
3.48981720 9.18861360 2.81318640
3.83752050 8.72166340 4.51013145
4.99174290 8.31075120 3.22135500
5.45345460 11.66170400 1.76746635
3.33390450 11.69151620 4.63265310
11.95684740 11.71307980 4.21115670
10.97420550 11.96509880 6.50918520
14.31737070 8.06525140 6.50855880
13.96467060 9.82949460 4.41598995
10.48691040 7.41958780 6.69502650
12.79445040 7.70868220 8.01053190
9.48022560 9.45064920 8.44246110
11.24615190 9.78356380 9.40205310
15.32388540 10.84598140 4.99056780
15.02072670 10.71165280 7.13994375
18.50156370 12.71290320 8.28039330
19.70132460 11.88607580 6.49464255
18.41269590 12.55743980 4.45113180
15.44321580 11.04707740 8.02862700
15.65223420 11.08824480 5.70505875
15.87980220 13.20763060 6.89773725
17.69995560 16.51608220 6.68345730
17.73566820 15.63592320 8.23930935
16.76322000 15.00419540 6.90222435
19.21257570 15.04523160 4.38726600
20.48585730 15.98629560 7.32527550
19.23754050 8.43684520 4.89300855
20.05399320 8.07497640 7.18934115
15.73372710 5.88191920 5.81709510
16.68399360 7.32464580 4.11546960
15.63632460 8.32439200 8.18247645
16.27488330 6.02198960 8.37536910
18.02832390 8.74734960 9.77121330
18.55659690 7.15161160 9.66558105
18.70452150 5.43104680 4.09336200
18.24337650 4.46857620 5.38282170
--------------------------------------------------------------------------------------------------------
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 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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 1417 (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) : 0.1447159E+04 (-0.4417929E+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 = 15743.13215985
-Hartree energ DENC = -21272.55600291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06685611
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.08912726
eigenvalues EBANDS = -1093.24503086
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.15880710 eV
energy without entropy = 1447.24793436 energy(sigma->0) = 1447.18851619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1195144E+04 (-0.1124469E+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 = 15743.13215985
-Hartree energ DENC = -21272.55600291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06685611
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.05174271
eigenvalues EBANDS = -2288.42661897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 252.01460354 eV
energy without entropy = 252.06634625 energy(sigma->0) = 252.03185111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5779145E+03 (-0.5702194E+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 = 15743.13215985
-Hartree energ DENC = -21272.55600291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06685611
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01160149
eigenvalues EBANDS = -2866.40443149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -325.89986477 eV
energy without entropy = -325.91146626 energy(sigma->0) = -325.90373193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7832917E+02 (-0.7771820E+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 = 15743.13215985
-Hartree energ DENC = -21272.55600291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06685611
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01676532
eigenvalues EBANDS = -2944.73876398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.22903344 eV
energy without entropy = -404.24579876 energy(sigma->0) = -404.23462188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1976905E+01 (-0.1965476E+01)
number of electron 184.0000062 magnetization
augmentation part 8.1406145 magnetization
Broyden mixing:
rms(total) = 0.42665E+01 rms(broyden)= 0.42638E+01
rms(prec ) = 0.44308E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15743.13215985
-Hartree energ DENC = -21272.55600291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.06685611
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01766634
eigenvalues EBANDS = -2946.71657026
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.20593870 eV
energy without entropy = -406.22360504 energy(sigma->0) = -406.21182748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596747E+02 (-0.1476485E+02)
number of electron 184.0000049 magnetization
augmentation part 6.1139046 magnetization
Broyden mixing:
rms(total) = 0.20935E+01 rms(broyden)= 0.20925E+01
rms(prec ) = 0.21308E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1027
1.1027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15743.13215985
-Hartree energ DENC = -21702.36062428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.41537084
PAW double counting = 9940.04063431 -9794.38041546
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2490.33889901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.23847232 eV
energy without entropy = -360.25006816 energy(sigma->0) = -360.24233760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3057225E+01 (-0.1412481E+01)
number of electron 184.0000046 magnetization
augmentation part 5.8819792 magnetization
Broyden mixing:
rms(total) = 0.10702E+01 rms(broyden)= 0.10700E+01
rms(prec ) = 0.10968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2402
1.2402 1.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15743.13215985
-Hartree energ DENC = -21822.40591124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 454.92112604
PAW double counting = 14396.88425344 -14251.67881964
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2373.28735722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.18124736 eV
energy without entropy = -357.19284317 energy(sigma->0) = -357.18511263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1513632E+01 (-0.2308237E+00)
number of electron 184.0000047 magnetization
augmentation part 5.9598266 magnetization
Broyden mixing:
rms(total) = 0.44981E+00 rms(broyden)= 0.44976E+00
rms(prec ) = 0.47054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4394
2.2061 1.0561 1.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15743.13215985
-Hartree energ DENC = -21896.44081448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.60653385
PAW double counting = 16562.26224942 -16417.28852765
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2301.19251753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.66761513 eV
energy without entropy = -355.67921094 energy(sigma->0) = -355.67148040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6139145E+00 (-0.7141360E-01)
number of electron 184.0000046 magnetization
augmentation part 5.9126759 magnetization
Broyden mixing:
rms(total) = 0.11037E+00 rms(broyden)= 0.11026E+00
rms(prec ) = 0.13149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3664
2.2637 0.9854 0.9854 1.2309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15743.13215985
-Hartree energ DENC = -21980.25034268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.46533360
PAW double counting = 18178.91090029 -18034.21234905
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2220.35270400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.05370059 eV
energy without entropy = -355.06529640 energy(sigma->0) = -355.05756586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7411771E-01 (-0.1452010E-01)
number of electron 184.0000046 magnetization
augmentation part 5.9083115 magnetization
Broyden mixing:
rms(total) = 0.75344E-01 rms(broyden)= 0.75315E-01
rms(prec ) = 0.93839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3513
2.1906 1.5535 1.0571 1.0571 0.8984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15743.13215985
-Hartree energ DENC = -22003.70895698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.02238884
PAW double counting = 18280.40399058 -18135.64508094
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2197.43738563
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.97958288 eV
energy without entropy = -354.99117869 energy(sigma->0) = -354.98344815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4137556E-01 (-0.3423815E-02)
number of electron 184.0000046 magnetization
augmentation part 5.9122972 magnetization
Broyden mixing:
rms(total) = 0.42709E-01 rms(broyden)= 0.42699E-01
rms(prec ) = 0.61172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4324
2.3186 2.3186 1.0288 1.0288 0.9498 0.9498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15743.13215985
-Hartree energ DENC = -22022.40901385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.29325588
PAW double counting = 18265.94494866 -18121.11459699
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2179.03826229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.93820732 eV
energy without entropy = -354.94980314 energy(sigma->0) = -354.94207260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2996415E-01 (-0.2021501E-02)
number of electron 184.0000046 magnetization
augmentation part 5.9056178 magnetization
Broyden mixing:
rms(total) = 0.23490E-01 rms(broyden)= 0.23480E-01
rms(prec ) = 0.38110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5086
2.8621 2.5313 1.1508 1.1508 0.9477 0.9586 0.9586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15743.13215985
-Hartree energ DENC = -22046.61890159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.68984295
PAW double counting = 18269.00837371 -18124.12457116
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2155.24844834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.90824317 eV
energy without entropy = -354.91983898 energy(sigma->0) = -354.91210844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2105043E-02 (-0.2044651E-02)
number of electron 184.0000046 magnetization
augmentation part 5.9036752 magnetization
Broyden mixing:
rms(total) = 0.16238E-01 rms(broyden)= 0.16229E-01
rms(prec ) = 0.24985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4754
2.9877 2.5406 1.2519 1.2519 0.9702 0.9702 0.9152 0.9152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15743.13215985
-Hartree energ DENC = -22065.81789322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.90379439
PAW double counting = 18244.22580714 -18099.30057551
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2136.30273218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.90613813 eV
energy without entropy = -354.91773394 energy(sigma->0) = -354.91000340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1337446E-01 (-0.8678581E-03)
number of electron 184.0000046 magnetization
augmentation part 5.9018942 magnetization
Broyden mixing:
rms(total) = 0.12105E-01 rms(broyden)= 0.12093E-01
rms(prec ) = 0.17788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5305
3.5941 2.4578 1.5904 1.0548 1.0548 1.0255 1.0255 0.9856 0.9856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15743.13215985
-Hartree energ DENC = -22076.12804062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.97751937
PAW double counting = 18229.15437507 -18084.22251710
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2126.08631057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.91951259 eV
energy without entropy = -354.93110840 energy(sigma->0) = -354.92337786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1136318E-01 (-0.3513184E-03)
number of electron 184.0000046 magnetization
augmentation part 5.9015145 magnetization
Broyden mixing:
rms(total) = 0.66827E-02 rms(broyden)= 0.66786E-02
rms(prec ) = 0.10373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6858
4.9646 2.6022 2.3217 0.9988 0.9988 1.1103 1.1103 0.9580 0.8967 0.8967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15743.13215985
-Hartree energ DENC = -22085.74870252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.04518587
PAW double counting = 18223.87092954 -18078.92933660
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2116.55441332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.93087578 eV
energy without entropy = -354.94247159 energy(sigma->0) = -354.93474105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9800121E-02 (-0.2263239E-03)
number of electron 184.0000046 magnetization
augmentation part 5.9011005 magnetization
Broyden mixing:
rms(total) = 0.48716E-02 rms(broyden)= 0.48696E-02
rms(prec ) = 0.67465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7167
5.6206 2.6154 2.3723 1.1616 1.1616 1.1929 0.9543 0.9543 1.0016 1.0016
0.8471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15743.13215985
-Hartree energ DENC = -22092.23293459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.07567309
PAW double counting = 18219.28743483 -18074.34361192
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2110.11269856
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.94067590 eV
energy without entropy = -354.95227171 energy(sigma->0) = -354.94454117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8862874E-02 (-0.1175371E-03)
number of electron 184.0000046 magnetization
augmentation part 5.9009982 magnetization
Broyden mixing:
rms(total) = 0.49391E-02 rms(broyden)= 0.49364E-02
rms(prec ) = 0.59661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7301
5.9314 2.7586 2.4518 1.4064 1.4064 0.9521 0.9521 1.1095 1.0233 1.0233
0.8729 0.8729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15743.13215985
-Hartree energ DENC = -22094.52277102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.07694769
PAW double counting = 18222.05624568 -18077.11244304
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2107.83297934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.94953877 eV
energy without entropy = -354.96113458 energy(sigma->0) = -354.95340404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8212847E-02 (-0.4965589E-04)
number of electron 184.0000046 magnetization
augmentation part 5.9007730 magnetization
Broyden mixing:
rms(total) = 0.25185E-02 rms(broyden)= 0.25179E-02
rms(prec ) = 0.32605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8167
6.6629 3.2815 2.5099 2.2641 0.9983 0.9983 1.1656 1.1656 0.9524 0.9524
0.9144 0.8760 0.8760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15743.13215985
-Hartree energ DENC = -22095.81382503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.07136846
PAW double counting = 18229.14813141 -18084.20604724
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2106.54284047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.95775162 eV
energy without entropy = -354.96934743 energy(sigma->0) = -354.96161689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5205294E-02 (-0.4442030E-04)
number of electron 184.0000046 magnetization
augmentation part 5.9012028 magnetization
Broyden mixing:
rms(total) = 0.17620E-02 rms(broyden)= 0.17605E-02
rms(prec ) = 0.21471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8451
7.2614 3.7094 2.3695 2.3695 0.9586 0.9586 1.2285 1.1150 1.1150 1.0119
1.0119 0.9418 0.8903 0.8903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15743.13215985
-Hartree energ DENC = -22096.59884291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.06239099
PAW double counting = 18232.18839145 -18087.24550598
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2105.75485172
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.96295691 eV
energy without entropy = -354.97455272 energy(sigma->0) = -354.96682218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2019244E-02 (-0.8408040E-05)
number of electron 184.0000046 magnetization
augmentation part 5.9011223 magnetization
Broyden mixing:
rms(total) = 0.11976E-02 rms(broyden)= 0.11973E-02
rms(prec ) = 0.14592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8347
7.3720 3.9101 2.4121 2.4121 0.9664 0.9664 1.3085 1.3085 1.1462 1.1462
0.9694 0.9694 0.9320 0.8509 0.8509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15743.13215985
-Hartree energ DENC = -22096.83290058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.05868063
PAW double counting = 18231.90869944 -18086.96564963
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2105.51926728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.96497616 eV
energy without entropy = -354.97657197 energy(sigma->0) = -354.96884143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1196537E-02 (-0.4130489E-05)
number of electron 184.0000046 magnetization
augmentation part 5.9010631 magnetization
Broyden mixing:
rms(total) = 0.67492E-03 rms(broyden)= 0.67470E-03
rms(prec ) = 0.88848E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8997
7.7863 4.5381 2.5283 2.5283 1.8300 0.9627 0.9627 1.2189 1.2189 1.0526
1.0526 1.0279 1.0279 0.8985 0.8805 0.8805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15743.13215985
-Hartree energ DENC = -22096.92716817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.05718227
PAW double counting = 18231.46515650 -18086.52173373
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2105.42507082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.96617269 eV
energy without entropy = -354.97776850 energy(sigma->0) = -354.97003796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9884545E-03 (-0.5104064E-05)
number of electron 184.0000046 magnetization
augmentation part 5.9009781 magnetization
Broyden mixing:
rms(total) = 0.40334E-03 rms(broyden)= 0.40307E-03
rms(prec ) = 0.52664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9086
7.9065 4.9096 2.6315 2.6315 1.7833 1.6976 0.9767 0.9767 1.0600 1.0600
1.0495 1.0495 1.0056 0.9677 0.9677 0.8862 0.8862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15743.13215985
-Hartree energ DENC = -22097.04517669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.05669378
PAW double counting = 18231.07712551 -18086.13371469
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2105.30755032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.96716115 eV
energy without entropy = -354.97875696 energy(sigma->0) = -354.97102642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3565110E-03 (-0.8469611E-06)
number of electron 184.0000046 magnetization
augmentation part 5.9009651 magnetization
Broyden mixing:
rms(total) = 0.23877E-03 rms(broyden)= 0.23871E-03
rms(prec ) = 0.32769E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9519
8.2616 5.3518 2.8988 2.5476 2.0157 2.0157 0.9748 0.9748 1.0870 1.0870
1.1459 1.1459 1.0090 1.0090 0.9184 0.9184 0.8862 0.8862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15743.13215985
-Hartree energ DENC = -22097.08864062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.05673497
PAW double counting = 18230.59613793 -18085.65275086
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2105.26446032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.96751766 eV
energy without entropy = -354.97911347 energy(sigma->0) = -354.97138293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2045641E-03 (-0.9837844E-06)
number of electron 184.0000046 magnetization
augmentation part 5.9009886 magnetization
Broyden mixing:
rms(total) = 0.15240E-03 rms(broyden)= 0.15228E-03
rms(prec ) = 0.20709E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9577
8.3944 5.6369 3.1915 2.4338 2.0822 2.0822 0.9796 0.9796 1.1145 1.1145
1.2354 1.2354 1.0111 1.0111 1.0569 0.8796 0.8796 0.9393 0.9393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15743.13215985
-Hartree energ DENC = -22097.12223086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.05657278
PAW double counting = 18230.31443090 -18085.37102417
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2105.23093213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.96772222 eV
energy without entropy = -354.97931803 energy(sigma->0) = -354.97158749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9684593E-04 (-0.2806447E-06)
number of electron 184.0000046 magnetization
augmentation part 5.9009803 magnetization
Broyden mixing:
rms(total) = 0.10725E-03 rms(broyden)= 0.10721E-03
rms(prec ) = 0.14088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9963
8.5120 6.0076 3.7266 2.4780 2.4780 1.7479 1.7479 0.9751 0.9751 1.1168
1.1168 1.2293 1.1110 1.1110 1.0105 1.0105 0.8874 0.8874 0.8985 0.8985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15743.13215985
-Hartree energ DENC = -22097.13800186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.05663717
PAW double counting = 18230.26821970 -18085.32480638
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2105.21532895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.96781907 eV
energy without entropy = -354.97941488 energy(sigma->0) = -354.97168434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5993293E-04 (-0.2687440E-06)
number of electron 184.0000046 magnetization
augmentation part 5.9009776 magnetization
Broyden mixing:
rms(total) = 0.69555E-04 rms(broyden)= 0.69518E-04
rms(prec ) = 0.86642E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0274
8.5140 6.5033 4.0622 2.6707 2.4890 1.9301 1.9301 0.9779 0.9779 1.2822
1.2822 1.1417 1.1417 1.0194 1.0194 0.8856 0.8856 1.0054 1.0054 0.9263
0.9263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15743.13215985
-Hartree energ DENC = -22097.15150300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.05660409
PAW double counting = 18230.21531468 -18085.27189305
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2105.20186297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.96787900 eV
energy without entropy = -354.97947481 energy(sigma->0) = -354.97174427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2380525E-04 (-0.1267100E-06)
number of electron 184.0000046 magnetization
augmentation part 5.9009747 magnetization
Broyden mixing:
rms(total) = 0.74451E-04 rms(broyden)= 0.74423E-04
rms(prec ) = 0.82203E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0163
8.5834 6.7727 4.3209 2.7467 2.4604 2.0322 1.7633 0.9753 0.9753 1.3261
1.3261 1.1572 1.1572 1.0483 1.0483 1.0148 1.0148 1.0686 0.8854 0.8854
0.8975 0.8975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15743.13215985
-Hartree energ DENC = -22097.15824254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.05661219
PAW double counting = 18230.30024323 -18085.35683232
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2105.19514462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.96790281 eV
energy without entropy = -354.97949862 energy(sigma->0) = -354.97176808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7828901E-05 (-0.5163764E-07)
number of electron 184.0000046 magnetization
augmentation part 5.9009747 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15743.13215985
-Hartree energ DENC = -22097.16135591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.05660885
PAW double counting = 18230.31536839 -18085.37195034
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2105.19204288
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.96791064 eV
energy without entropy = -354.97950645 energy(sigma->0) = -354.97177591
--------------------------------------------------------------------------------------------------------
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 -57.7501 2 -57.3433 3 -57.9150 4 -58.7126 5 -59.7596
6 -59.0653 7 -92.9726 8 -93.6200 9 -92.5182 10 -92.8661
11 -93.3660 12 -93.7529 13 -93.8183 14 -93.9785 15 -92.6171
16 -93.1588 17 -79.0065 18 -78.6311 19 -80.2432 20 -80.1353
21 -77.7900 22 -79.9262 23 -80.5932 24 -80.2248 25 -71.0631
26 -72.5078 27 -72.6048 28 -72.4622 29 -72.9978 30 -72.5333
31 -41.6806 32 -41.5278 33 -43.3462 34 -41.3815 35 -41.1736
36 -41.5187 37 -41.6485 38 -41.6753 39 -41.5873 40 -44.8036
41 -44.8697 42 -38.5811 43 -39.9126 44 -39.2854 45 -41.4518
46 -39.8720 47 -39.7527 48 -42.6428 49 -42.9688 50 -39.5145
51 -52.5500 52 -41.7124 53 -41.0461 54 -41.8719 55 -41.9300
56 -41.4859 57 -40.7276 58 -43.7191 59 -43.2517 60 -43.5834
61 -44.8009 62 -43.2822 63 -40.1673 64 -40.7658 65 -39.8420
66 -39.5889 67 -40.4334 68 -39.8665 69 -43.2818 70 -44.1690
71 -43.3099 72 -43.4662
E-fermi : -3.5179 XC(G=0): -1.0268 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0206 2.00000
2 -24.8746 2.00000
3 -24.3665 2.00000
4 -24.2180 2.00000
5 -23.7951 2.00000
6 -23.7788 2.00000
7 -23.6166 2.00000
8 -22.1558 2.00000
9 -21.5198 2.00000
10 -21.2786 2.00000
11 -20.9455 2.00000
12 -20.3461 2.00000
13 -19.8370 2.00000
14 -19.4029 2.00000
15 -18.3692 2.00000
16 -17.1558 2.00000
17 -16.7227 2.00000
18 -16.3209 2.00000
19 -16.3029 2.00000
20 -15.1379 2.00000
21 -14.1724 2.00000
22 -13.6242 2.00000
23 -13.5008 2.00000
24 -13.4029 2.00000
25 -12.8422 2.00000
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--------------------------------------------------------------------------------------------------------
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
10.188 13.547 0.002 0.003 -0.002 -0.005 -0.010 0.006
13.547 18.014 0.002 0.004 -0.003 -0.006 -0.013 0.008
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 4848.16125 5039.26807 5855.69049 788.12689 -285.39498 1067.40327
Hartree 6760.47380 7076.34458 8260.34632 709.23108 -275.54576 982.99771
E(xc) -719.49151 -719.92383 -720.49019 1.07195 -0.38439 0.27703
Local -13587.79481-14085.64665-16102.38430 -1497.06976 533.06500 -2026.83172
n-local -51.73402 -45.49907 -53.54938 -5.73714 6.78220 -3.80950
augment 8.99938 7.43131 9.88292 0.64308 0.94640 -0.35868
Kinetic 2728.48493 2702.17852 2750.55834 -5.47599 21.38199 -12.48006
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.1382409 -13.0843120 12.8169515 -9.2098949 0.8504547 7.1980509
in kB -0.0246096 -2.3292653 2.2816699 -1.6395428 0.1513977 1.2813949
external PRESSURE = -0.0240683 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.69126 10.49244 5.07787 -0.441369 0.527255 0.434924
8.20727 7.92319 4.33061 0.596731 -0.430306 0.309910
4.28862 9.09271 3.57066 0.270418 -0.178391 0.125371
18.73730 13.26666 7.17974 -1.473011 -11.109438 3.657132
15.91992 11.79044 7.02688 1.043884 3.392919 1.627579
17.62536 15.56837 7.15149 -5.506634 5.211199 4.051473
8.31423 9.73585 4.46932 2.516149 1.683795 0.345834
5.26299 10.68118 3.85219 -0.404796 0.262936 -0.515890
11.30579 10.95254 5.62391 -0.940600 -1.588845 -3.536401
14.03258 9.64287 5.67781 -2.967538 -3.505377 6.405692
11.44154 8.40702 7.50863 1.299193 1.597637 -1.554331
17.88400 11.55082 6.58792 -0.880837 2.629465 -5.862548
18.76584 14.78950 6.41186 9.924041 -6.849907 -5.130667
18.81599 8.31957 6.35229 -0.405914 3.231190 -0.827343
16.95551 6.44375 5.31504 -1.797273 -0.539319 -2.703626
16.76130 7.42433 8.21861 -0.594869 -1.523764 -0.413255
8.64527 10.44944 3.02994 0.553397 -0.242103 -0.208507
9.83878 10.09101 5.27081 -1.254750 0.269471 -0.052061
5.97288 11.18815 2.41063 0.525736 -0.530437 0.986513
4.15714 11.90887 4.21889 1.673281 -0.036636 -0.522365
18.19563 11.61238 4.60403 -0.511538 0.248087 3.167119
18.19541 10.00206 6.58050 1.337309 -3.633446 1.733760
18.99125 14.17816 4.79085 -1.092025 2.819595 1.125275
20.40702 14.98248 6.78607 0.276533 6.275638 1.973246
12.30973 9.75100 6.26198 0.033696 -2.577698 1.103479
10.54695 9.30648 8.75948 -0.393287 -1.501384 -1.887261
14.56020 10.95582 6.60833 -19.741123 12.242789 -18.081898
17.41076 7.35713 6.58864 2.528127 2.276218 2.760807
17.79450 7.74416 9.53516 -1.037030 2.992090 -0.056495
17.98722 5.22892 4.78099 0.624492 -0.327075 -0.634454
6.26920 9.94102 5.94559 0.157161 0.095954 -0.093196
6.85249 11.54522 5.42735 0.107980 -0.453456 -0.076205
7.91589 10.83266 2.53988 -0.759907 0.309393 -0.437955
8.06679 7.45049 5.29674 -0.081330 -0.284633 0.490780
9.15615 7.55428 3.93118 0.233111 -0.051551 -0.065577
7.43427 7.56732 3.67412 -0.709232 -0.107892 -0.508946
3.48982 9.18861 2.81319 0.150791 0.094875 0.128574
3.83752 8.72166 4.51013 0.024074 0.046634 -0.135757
4.99174 8.31075 3.22135 -0.181362 0.081993 0.043997
5.45345 11.66170 1.76747 -0.575970 0.429970 -0.510374
3.33390 11.69152 4.63265 -1.004474 -0.378208 0.544471
11.95685 11.71308 4.21116 -0.779255 -1.108687 1.852490
10.97421 11.96510 6.50919 -0.577122 1.707885 1.417937
14.31737 8.06525 6.50856 0.196185 2.230991 -1.629000
13.96467 9.82949 4.41599 -0.056957 0.245577 -5.812142
10.48691 7.41959 6.69503 0.843234 0.927185 0.883792
12.79445 7.70868 8.01053 -1.445351 0.515306 -0.227042
9.48023 9.45065 8.44246 3.309765 0.504397 1.791928
11.24615 9.78356 9.40205 -2.270603 0.056087 -0.745063
15.32389 10.84598 4.99057 2.627698 0.491443 -2.648089
15.02073 10.71165 7.13994 15.041562 -14.419405 22.904444
18.50156 12.71290 8.28039 1.183267 2.326062 -1.931648
19.70132 11.88608 6.49464 -0.902723 2.374931 0.996937
18.41270 12.55744 4.45113 -0.008177 -0.223912 -0.259309
15.44322 11.04708 8.02863 3.173261 4.027984 1.571945
15.65223 11.08824 5.70506 1.487967 -0.329537 -4.267159
15.87980 13.20763 6.89774 -0.490842 -4.023917 0.705494
17.69996 16.51608 6.68346 -1.125145 2.004776 -0.185435
17.73567 15.63592 8.23931 0.044342 0.082597 -0.123219
16.76322 15.00420 6.90222 -1.646326 -0.062421 -0.258853
19.21258 15.04523 4.38727 0.321947 -0.431637 -1.087371
20.48586 15.98630 7.32528 0.173766 -3.858253 -2.055821
19.23754 8.43685 4.89301 -0.153588 -0.465562 0.532662
20.05399 8.07498 7.18934 -0.550939 0.077154 0.030695
15.73373 5.88192 5.81710 -1.000271 -0.725601 0.120830
16.68399 7.32465 4.11547 0.161408 -0.230425 0.197712
15.63632 8.32439 8.18248 -0.468835 0.751269 0.352046
16.27488 6.02199 8.37537 -0.076849 -0.014164 0.222782
18.02832 8.74735 9.77121 -0.221300 -1.444239 -0.253944
18.55660 7.15161 9.66558 1.781458 -1.223369 0.516972
18.70452 5.43105 4.09336 0.080108 -0.091515 -0.106487
18.24338 4.46858 5.38282 0.227080 -0.540233 0.291092
-----------------------------------------------------------------------------------
total drift: 0.009123 0.003668 0.036849
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -354.9679106368 eV
energy without entropy= -354.9795064475 energy(sigma->0) = -354.97177591
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.466 0.013 2.150
2 0.678 1.539 0.018 2.235
3 0.670 1.493 0.017 2.180
4 0.723 1.280 0.008 2.011
5 0.712 1.185 0.019 1.917
6 0.698 1.668 0.021 2.387
7 0.664 0.931 0.308 1.903
8 0.668 0.927 0.298 1.892
9 0.678 0.926 0.249 1.853
10 0.716 0.966 0.240 1.922
11 0.675 0.837 0.151 1.663
12 0.661 0.833 0.281 1.774
13 0.722 1.105 0.404 2.230
14 0.676 0.902 0.214 1.793
15 0.692 1.065 0.301 2.058
16 0.687 1.006 0.246 1.939
17 1.244 2.967 0.011 4.223
18 1.234 2.905 0.003 4.141
19 1.240 2.961 0.010 4.211
20 1.243 2.950 0.011 4.204
21 1.267 2.826 0.009 4.102
22 1.238 2.942 0.004 4.185
23 1.268 2.879 0.012 4.159
24 1.277 2.811 0.009 4.097
25 0.978 2.115 0.006 3.099
26 0.942 2.159 0.010 3.111
27 1.061 2.308 0.037 3.406
28 0.984 2.246 0.007 3.237
29 0.969 2.240 0.015 3.223
30 0.966 2.263 0.014 3.243
31 0.158 0.002 0.000 0.161
32 0.155 0.002 0.000 0.157
33 0.156 0.006 0.000 0.163
34 0.165 0.002 0.000 0.167
35 0.162 0.002 0.000 0.164
36 0.167 0.002 0.000 0.169
37 0.160 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.160 0.002 0.000 0.162
40 0.159 0.006 0.000 0.166
41 0.162 0.006 0.000 0.169
42 0.130 0.000 0.000 0.130
43 0.166 0.001 0.000 0.167
44 0.124 0.000 0.000 0.124
45 0.179 0.001 0.000 0.180
46 0.138 0.000 0.000 0.138
47 0.137 0.000 0.000 0.138
48 0.132 0.003 0.000 0.135
49 0.144 0.003 0.000 0.148
50 0.164 0.001 0.000 0.166
51 0.283 0.018 0.001 0.302
52 0.134 0.001 0.000 0.135
53 0.109 0.000 0.000 0.109
54 0.154 0.006 0.000 0.160
55 0.131 0.002 0.000 0.133
56 0.142 0.004 0.000 0.145
57 0.121 0.001 0.000 0.122
58 0.168 0.003 0.000 0.171
59 0.157 0.002 0.000 0.159
60 0.165 0.003 0.000 0.168
61 0.155 0.006 0.000 0.161
62 0.122 0.002 0.000 0.124
63 0.146 0.001 0.000 0.147
64 0.147 0.001 0.000 0.148
65 0.160 0.001 0.000 0.161
66 0.149 0.001 0.000 0.150
67 0.157 0.001 0.000 0.158
68 0.153 0.001 0.000 0.153
69 0.151 0.003 0.000 0.154
70 0.173 0.005 0.000 0.178
71 0.161 0.004 0.000 0.165
72 0.165 0.004 0.000 0.169
--------------------------------------------------
tot 33.38 54.82 2.95 91.15
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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): 653.441
User time (sec): 592.481
System time (sec): 60.960
Elapsed time (sec): 656.726
Maximum memory used (kb): 1294756.
Average memory used (kb): N/A
Minor page faults: 340112
Major page faults: 0
Voluntary context switches: 12136