./iterations/neb0_image09_iter3_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 2024.09.28 22:53:40
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 1.10 32 1.10 8 1.86 7 1.89
2 0.275 0.395 0.290- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.145 0.454 0.241- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.637 0.640 0.473- 53 1.10 52 1.11 13 1.86 12 1.88
5 0.543 0.584 0.478- 55 1.06 57 1.13 56 1.13 12 1.81
6 0.587 0.778 0.473- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.277 0.488 0.298- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.177 0.534 0.258- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.369 0.538 0.373- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.457 0.473 0.373- 45 1.48 44 1.51 27 1.68 25 1.73
11 0.383 0.421 0.498- 47 1.49 46 1.49 26 1.73 25 1.75
12 0.597 0.577 0.426- 22 1.65 21 1.67 5 1.81 4 1.88
13 0.635 0.727 0.429- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.628 0.424 0.422- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.563 0.322 0.351- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.558 0.368 0.546- 67 1.49 68 1.49 29 1.73 28 1.76
17 0.290 0.522 0.200- 33 0.98 7 1.65
18 0.317 0.509 0.368- 7 1.65 9 1.65
19 0.201 0.560 0.164- 40 0.97 8 1.68
20 0.141 0.595 0.285- 41 0.97 8 1.67
21 0.595 0.585 0.316- 54 0.98 12 1.67
22 0.617 0.502 0.450- 14 1.64 12 1.65
23 0.630 0.716 0.318- 61 0.97 13 1.68
24 0.682 0.768 0.444- 62 0.97 13 1.67
25 0.403 0.475 0.415- 10 1.73 9 1.75 11 1.75
26 0.354 0.458 0.583- 49 1.02 48 1.02 11 1.73
27 0.477 0.552 0.376- 50 1.05 51 1.07 10 1.68
28 0.582 0.372 0.440- 14 1.74 16 1.76 15 1.76
29 0.593 0.387 0.633- 70 1.01 69 1.02 16 1.73
30 0.598 0.260 0.314- 71 1.02 72 1.02 15 1.73
31 0.212 0.497 0.398- 1 1.10
32 0.231 0.576 0.364- 1 1.10
33 0.264 0.542 0.169- 17 0.98
34 0.270 0.372 0.356- 2 1.10
35 0.307 0.376 0.264- 2 1.10
36 0.248 0.378 0.246- 2 1.10
37 0.119 0.460 0.191- 3 1.10
38 0.130 0.436 0.303- 3 1.10
39 0.167 0.414 0.217- 3 1.10
40 0.183 0.583 0.121- 19 0.97
41 0.113 0.583 0.311- 20 0.97
42 0.385 0.558 0.284- 9 1.49
43 0.368 0.596 0.435- 9 1.49
44 0.482 0.421 0.427- 10 1.51
45 0.460 0.456 0.278- 10 1.48
46 0.352 0.371 0.458- 11 1.49
47 0.423 0.386 0.537- 11 1.49
48 0.322 0.475 0.572- 26 1.02
49 0.370 0.489 0.627- 26 1.02
50 0.503 0.568 0.334- 27 1.05
51 0.484 0.576 0.439- 27 1.07
52 0.633 0.642 0.546- 4 1.11
53 0.671 0.622 0.461- 4 1.10
54 0.607 0.627 0.294- 21 0.98
55 0.541 0.573 0.547- 5 1.06
56 0.521 0.545 0.445- 5 1.13
57 0.526 0.633 0.464- 5 1.13
58 0.586 0.828 0.444- 6 1.10
59 0.589 0.783 0.546- 6 1.10
60 0.555 0.753 0.458- 6 1.10
61 0.638 0.754 0.280- 23 0.97
62 0.683 0.803 0.489- 24 0.97
63 0.639 0.419 0.325- 14 1.49
64 0.667 0.404 0.477- 14 1.49
65 0.521 0.291 0.384- 15 1.49
66 0.555 0.365 0.272- 15 1.49
67 0.521 0.418 0.553- 16 1.49
68 0.541 0.299 0.558- 16 1.49
69 0.600 0.436 0.648- 29 1.02
70 0.620 0.358 0.647- 29 1.01
71 0.622 0.271 0.270- 30 1.02
72 0.607 0.222 0.355- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.223281110 0.525362370 0.339332180
0.275257470 0.395191350 0.290459420
0.145055940 0.454146510 0.240573110
0.637002090 0.640432240 0.473242260
0.542984250 0.583508670 0.478159350
0.586960890 0.777570000 0.473207520
0.277261950 0.488402680 0.297514870
0.176593680 0.533875870 0.258343090
0.368750630 0.537502170 0.373485670
0.457266360 0.473084810 0.373487720
0.383074510 0.420529370 0.497806370
0.597383630 0.576882090 0.426315370
0.634555420 0.727039680 0.428591500
0.627718250 0.424028500 0.421762770
0.562842700 0.322468080 0.351383470
0.557588950 0.368490860 0.546132640
0.289841360 0.521576160 0.199717930
0.317150820 0.508676430 0.368485130
0.201088360 0.559701060 0.164050580
0.141236700 0.595014390 0.285207180
0.595029090 0.584826820 0.315673160
0.617101860 0.501806670 0.449672820
0.630223540 0.716331420 0.317997550
0.682162900 0.768463130 0.444176980
0.403443990 0.474614160 0.415398290
0.353919020 0.458329640 0.583411420
0.476594590 0.551746700 0.376195500
0.582415750 0.371840690 0.440193370
0.593044960 0.387263360 0.633478420
0.597863050 0.259928280 0.314178780
0.211680320 0.496757680 0.397820140
0.231116110 0.576187370 0.363519870
0.264286290 0.541581490 0.168992630
0.270106970 0.372246250 0.356345270
0.306987030 0.376204870 0.263684140
0.248487370 0.378091390 0.245768520
0.118540310 0.460315050 0.190527670
0.129528330 0.436384280 0.302756120
0.167471130 0.414345780 0.216953580
0.182616310 0.582777040 0.120829880
0.112873710 0.582659390 0.311299530
0.385054530 0.557560900 0.283651640
0.367546460 0.596446750 0.434634650
0.481867920 0.420869160 0.426869140
0.460025970 0.455721430 0.277556980
0.351550610 0.371288890 0.457764240
0.422520210 0.386216660 0.537303150
0.322300830 0.474752220 0.572462070
0.369937550 0.488659050 0.627415770
0.502568700 0.567934970 0.334345550
0.483577230 0.575805200 0.438704320
0.632742600 0.641972600 0.546410320
0.670994380 0.621684960 0.460914950
0.607447850 0.627303450 0.293969190
0.540741430 0.572999920 0.546996770
0.521039700 0.544773290 0.444851010
0.526043470 0.632839540 0.463773380
0.586209070 0.827980600 0.443847180
0.589021760 0.783063500 0.546160590
0.554892010 0.753376620 0.458028510
0.638265410 0.753738300 0.280088900
0.682506560 0.803498790 0.488794410
0.639266030 0.418928670 0.325091230
0.666902160 0.403609450 0.476631440
0.521071110 0.290576060 0.384314380
0.554670790 0.365470520 0.271860890
0.520624230 0.417849640 0.552815080
0.540518540 0.299097110 0.558190640
0.599502240 0.435876760 0.648388930
0.619964000 0.358130890 0.646535630
0.622494480 0.270959420 0.269913310
0.607422300 0.222132880 0.355392100
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)
0.22328111 0.52536237 0.33933218
0.27525747 0.39519135 0.29045942
0.14505594 0.45414651 0.24057311
0.63700209 0.64043224 0.47324226
0.54298425 0.58350867 0.47815935
0.58696089 0.77757000 0.47320752
0.27726195 0.48840268 0.29751487
0.17659368 0.53387587 0.25834309
0.36875063 0.53750217 0.37348567
0.45726636 0.47308481 0.37348772
0.38307451 0.42052937 0.49780637
0.59738363 0.57688209 0.42631537
0.63455542 0.72703968 0.42859150
0.62771825 0.42402850 0.42176277
0.56284270 0.32246808 0.35138347
0.55758895 0.36849086 0.54613264
0.28984136 0.52157616 0.19971793
0.31715082 0.50867643 0.36848513
0.20108836 0.55970106 0.16405058
0.14123670 0.59501439 0.28520718
0.59502909 0.58482682 0.31567316
0.61710186 0.50180667 0.44967282
0.63022354 0.71633142 0.31799755
0.68216290 0.76846313 0.44417698
0.40344399 0.47461416 0.41539829
0.35391902 0.45832964 0.58341142
0.47659459 0.55174670 0.37619550
0.58241575 0.37184069 0.44019337
0.59304496 0.38726336 0.63347842
0.59786305 0.25992828 0.31417878
0.21168032 0.49675768 0.39782014
0.23111611 0.57618737 0.36351987
0.26428629 0.54158149 0.16899263
0.27010697 0.37224625 0.35634527
0.30698703 0.37620487 0.26368414
0.24848737 0.37809139 0.24576852
0.11854031 0.46031505 0.19052767
0.12952833 0.43638428 0.30275612
0.16747113 0.41434578 0.21695358
0.18261631 0.58277704 0.12082988
0.11287371 0.58265939 0.31129953
0.38505453 0.55756090 0.28365164
0.36754646 0.59644675 0.43463465
0.48186792 0.42086916 0.42686914
0.46002597 0.45572143 0.27755698
0.35155061 0.37128889 0.45776424
0.42252021 0.38621666 0.53730315
0.32230083 0.47475222 0.57246207
0.36993755 0.48865905 0.62741577
0.50256870 0.56793497 0.33434555
0.48357723 0.57580520 0.43870432
0.63274260 0.64197260 0.54641032
0.67099438 0.62168496 0.46091495
0.60744785 0.62730345 0.29396919
0.54074143 0.57299992 0.54699677
0.52103970 0.54477329 0.44485101
0.52604347 0.63283954 0.46377338
0.58620907 0.82798060 0.44384718
0.58902176 0.78306350 0.54616059
0.55489201 0.75337662 0.45802851
0.63826541 0.75373830 0.28008890
0.68250656 0.80349879 0.48879441
0.63926603 0.41892867 0.32509123
0.66690216 0.40360945 0.47663144
0.52107111 0.29057606 0.38431438
0.55467079 0.36547052 0.27186089
0.52062423 0.41784964 0.55281508
0.54051854 0.29909711 0.55819064
0.59950224 0.43587676 0.64838893
0.61996400 0.35813089 0.64653563
0.62249448 0.27095942 0.26991331
0.60742230 0.22213288 0.35539210
position of ions in cartesian coordinates (Angst):
6.69843330 10.50724740 5.08998270
8.25772410 7.90382700 4.35689130
4.35167820 9.08293020 3.60859665
19.11006270 12.80864480 7.09863390
16.28952750 11.67017340 7.17239025
17.60882670 15.55140000 7.09811280
8.31785850 9.76805360 4.46272305
5.29781040 10.67751740 3.87514635
11.06251890 10.75004340 5.60228505
13.71799080 9.46169620 5.60231580
11.49223530 8.41058740 7.46709555
17.92150890 11.53764180 6.39473055
19.03666260 14.54079360 6.42887250
18.83154750 8.48057000 6.32644155
16.88528100 6.44936160 5.27075205
16.72766850 7.36981720 8.19198960
8.69524080 10.43152320 2.99576895
9.51452460 10.17352860 5.52727695
6.03265080 11.19402120 2.46075870
4.23710100 11.90028780 4.27810770
17.85087270 11.69653640 4.73509740
18.51305580 10.03613340 6.74509230
18.90670620 14.32662840 4.76996325
20.46488700 15.36926260 6.66265470
12.10331970 9.49228320 6.23097435
10.61757060 9.16659280 8.75117130
14.29783770 11.03493400 5.64293250
17.47247250 7.43681380 6.60290055
17.79134880 7.74526720 9.50217630
17.93589150 5.19856560 4.71268170
6.35040960 9.93515360 5.96730210
6.93348330 11.52374740 5.45279805
7.92858870 10.83162980 2.53488945
8.10320910 7.44492500 5.34517905
9.20961090 7.52409740 3.95526210
7.45462110 7.56182780 3.68652780
3.55620930 9.20630100 2.85791505
3.88584990 8.72768560 4.54134180
5.02413390 8.28691560 3.25430370
5.47848930 11.65554080 1.81244820
3.38621130 11.65318780 4.66949295
11.55163590 11.15121800 4.25477460
11.02639380 11.92893500 6.51951975
14.45603760 8.41738320 6.40303710
13.80077910 9.11442860 4.16335470
10.54651830 7.42577780 6.86646360
12.67560630 7.72433320 8.05954725
9.66902490 9.49504440 8.58693105
11.09812650 9.77318100 9.41123655
15.07706100 11.35869940 5.01518325
14.50731690 11.51610400 6.58056480
18.98227800 12.83945200 8.19615480
20.12983140 12.43369920 6.91372425
18.22343550 12.54606900 4.40953785
16.22224290 11.45999840 8.20495155
15.63119100 10.89546580 6.67276515
15.78130410 12.65679080 6.95660070
17.58627210 16.55961200 6.65770770
17.67065280 15.66127000 8.19240885
16.64676030 15.06753240 6.87042765
19.14796230 15.07476600 4.20133350
20.47519680 16.06997580 7.33191615
19.17798090 8.37857340 4.87636845
20.00706480 8.07218900 7.14947160
15.63213330 5.81152120 5.76471570
16.64012370 7.30941040 4.07791335
15.61872690 8.35699280 8.29222620
16.21555620 5.98194220 8.37285960
17.98506720 8.71753520 9.72583395
18.59892000 7.16261780 9.69803445
18.67483440 5.41918840 4.04869965
18.22266900 4.44265760 5.33088150
--------------------------------------------------------------------------------------------------------
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 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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 2394
Maximum index for augmentation-charges 1419 (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) : 0.1452745E+04 (-0.4427728E+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 = 15606.79993923
-Hartree energ DENC = -21119.65978719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.03234953
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03911539
eigenvalues EBANDS = -1105.23801930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.74531906 eV
energy without entropy = 1452.78443446 energy(sigma->0) = 1452.75835753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1216161E+04 (-0.1142779E+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 = 15606.79993923
-Hartree energ DENC = -21119.65978719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.03234953
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03502760
eigenvalues EBANDS = -2321.47297646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 236.58450489 eV
energy without entropy = 236.54947729 energy(sigma->0) = 236.57282902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5967184E+03 (-0.5926670E+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 = 15606.79993923
-Hartree energ DENC = -21119.65978719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.03234953
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01699621
eigenvalues EBANDS = -2918.17337774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.13392778 eV
energy without entropy = -360.15092399 energy(sigma->0) = -360.13959318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7132175E+02 (-0.7102173E+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 = 15606.79993923
-Hartree energ DENC = -21119.65978719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.03234953
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03206526
eigenvalues EBANDS = -2989.51019696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.45567795 eV
energy without entropy = -431.48774321 energy(sigma->0) = -431.46636637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1568233E+01 (-0.1565452E+01)
number of electron 183.9999905 magnetization
augmentation part 8.2705682 magnetization
Broyden mixing:
rms(total) = 0.42647E+01 rms(broyden)= 0.42623E+01
rms(prec ) = 0.44236E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.79993923
-Hartree energ DENC = -21119.65978719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 425.03234953
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03260073
eigenvalues EBANDS = -2991.07896571
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.02391122 eV
energy without entropy = -433.05651196 energy(sigma->0) = -433.03477813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4557759E+02 (-0.1471585E+02)
number of electron 183.9999927 magnetization
augmentation part 6.3773616 magnetization
Broyden mixing:
rms(total) = 0.20801E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1540
1.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.79993923
-Hartree energ DENC = -21546.43292439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.10953278
PAW double counting = 10154.79768635 -10009.30523678
entropy T*S EENTRO = 0.04798379
eigenvalues EBANDS = -2538.70500930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.44632271 eV
energy without entropy = -387.49430651 energy(sigma->0) = -387.46231731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3461494E+01 (-0.1290102E+01)
number of electron 183.9999929 magnetization
augmentation part 6.0935413 magnetization
Broyden mixing:
rms(total) = 0.10388E+01 rms(broyden)= 0.10385E+01
rms(prec ) = 0.10638E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
1.2901 1.2901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.79993923
-Hartree energ DENC = -21689.51445734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.20470259
PAW double counting = 15095.94201062 -14951.17254344
entropy T*S EENTRO = 0.03727216
eigenvalues EBANDS = -2399.52345798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.98482858 eV
energy without entropy = -384.02210074 energy(sigma->0) = -383.99725264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1419143E+01 (-0.2264748E+00)
number of electron 183.9999927 magnetization
augmentation part 6.1853061 magnetization
Broyden mixing:
rms(total) = 0.42914E+00 rms(broyden)= 0.42909E+00
rms(prec ) = 0.44777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4767
2.2734 1.0784 1.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.79993923
-Hartree energ DENC = -21764.52490962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.18351755
PAW double counting = 17368.62728841 -17224.08397608
entropy T*S EENTRO = 0.03926578
eigenvalues EBANDS = -2326.84851651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.56568565 eV
energy without entropy = -382.60495143 energy(sigma->0) = -382.57877424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5264336E+00 (-0.1097496E+00)
number of electron 183.9999928 magnetization
augmentation part 6.1533338 magnetization
Broyden mixing:
rms(total) = 0.13080E+00 rms(broyden)= 0.13064E+00
rms(prec ) = 0.15007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3277
2.2724 1.1536 0.9424 0.9424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.79993923
-Hartree energ DENC = -21847.02960054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28008623
PAW double counting = 19054.03631793 -18909.79619678
entropy T*S EENTRO = 0.02781300
eigenvalues EBANDS = -2247.59931668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.03925201 eV
energy without entropy = -382.06706502 energy(sigma->0) = -382.04852301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.8361493E-01 (-0.1542162E-01)
number of electron 183.9999927 magnetization
augmentation part 6.1501676 magnetization
Broyden mixing:
rms(total) = 0.83272E-01 rms(broyden)= 0.83068E-01
rms(prec ) = 0.10044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2580
2.2496 1.3803 1.0364 1.0364 0.5873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.79993923
-Hartree energ DENC = -21864.22318458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67375692
PAW double counting = 19092.43765338 -18948.16057987
entropy T*S EENTRO = 0.05593882
eigenvalues EBANDS = -2230.78086658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.95563708 eV
energy without entropy = -382.01157590 energy(sigma->0) = -381.97428335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3072454E-01 (-0.4552054E-02)
number of electron 183.9999928 magnetization
augmentation part 6.1434149 magnetization
Broyden mixing:
rms(total) = 0.62582E-01 rms(broyden)= 0.62453E-01
rms(prec ) = 0.78257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2235
2.2756 1.1358 1.1358 1.3424 0.9571 0.4942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.79993923
-Hartree energ DENC = -21879.45140398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99460001
PAW double counting = 19111.40304350 -18967.08196862
entropy T*S EENTRO = 0.04996655
eigenvalues EBANDS = -2215.88079482
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.92491254 eV
energy without entropy = -381.97487909 energy(sigma->0) = -381.94156806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1341489E-01 (-0.3762398E-02)
number of electron 183.9999928 magnetization
augmentation part 6.1439623 magnetization
Broyden mixing:
rms(total) = 0.46148E-01 rms(broyden)= 0.46056E-01
rms(prec ) = 0.60786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
2.2779 2.2779 1.1408 1.1408 0.8326 0.8326 0.4384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.79993923
-Hartree energ DENC = -21891.35723520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20137502
PAW double counting = 19119.75279276 -18975.40166395
entropy T*S EENTRO = 0.05203903
eigenvalues EBANDS = -2204.20045013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.91149765 eV
energy without entropy = -381.96353668 energy(sigma->0) = -381.92884399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1850834E-01 (-0.1758989E-02)
number of electron 183.9999928 magnetization
augmentation part 6.1438282 magnetization
Broyden mixing:
rms(total) = 0.39965E-01 rms(broyden)= 0.39921E-01
rms(prec ) = 0.50016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
2.5069 2.5069 1.0418 1.0418 0.9942 0.9942 0.5135 0.5135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.79993923
-Hartree energ DENC = -21911.99763895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51724822
PAW double counting = 19097.68849296 -18953.28129499
entropy T*S EENTRO = 0.05459894
eigenvalues EBANDS = -2183.91604031
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.89298931 eV
energy without entropy = -381.94758825 energy(sigma->0) = -381.91118895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2677309E-02 (-0.1386915E-02)
number of electron 183.9999928 magnetization
augmentation part 6.1394503 magnetization
Broyden mixing:
rms(total) = 0.26446E-01 rms(broyden)= 0.26251E-01
rms(prec ) = 0.34848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
3.1122 2.5192 0.9795 0.9795 1.0729 1.0729 0.9303 0.4834 0.4834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.79993923
-Hartree energ DENC = -21923.53589796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68933371
PAW double counting = 19084.19063732 -18939.76734842
entropy T*S EENTRO = 0.05037362
eigenvalues EBANDS = -2172.55905509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.89031200 eV
energy without entropy = -381.94068561 energy(sigma->0) = -381.90710320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3208106E-02 (-0.6415445E-03)
number of electron 183.9999928 magnetization
augmentation part 6.1390415 magnetization
Broyden mixing:
rms(total) = 0.18167E-01 rms(broyden)= 0.18110E-01
rms(prec ) = 0.24032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3157
3.3276 2.4960 1.3140 1.3140 1.0152 1.0152 0.8799 0.8799 0.4576 0.4576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.79993923
-Hartree energ DENC = -21935.75585475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.83262925
PAW double counting = 19068.34044018 -18923.89808763
entropy T*S EENTRO = 0.05249835
eigenvalues EBANDS = -2160.50679032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.89352010 eV
energy without entropy = -381.94601845 energy(sigma->0) = -381.91101955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1128468E-01 (-0.7486320E-03)
number of electron 183.9999928 magnetization
augmentation part 6.1378459 magnetization
Broyden mixing:
rms(total) = 0.20031E-01 rms(broyden)= 0.19967E-01
rms(prec ) = 0.23956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3862
4.0739 2.4922 1.9799 1.2074 1.0154 1.0154 0.8350 0.8350 0.8985 0.4479
0.4479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.79993923
-Hartree energ DENC = -21944.26898886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89383238
PAW double counting = 19058.06770086 -18913.62299027
entropy T*S EENTRO = 0.05192869
eigenvalues EBANDS = -2152.06793241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.90480478 eV
energy without entropy = -381.95673348 energy(sigma->0) = -381.92211435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8892376E-02 (-0.4515480E-03)
number of electron 183.9999928 magnetization
augmentation part 6.1369947 magnetization
Broyden mixing:
rms(total) = 0.14604E-01 rms(broyden)= 0.14555E-01
rms(prec ) = 0.16792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
5.0278 2.5431 2.4727 1.0953 1.0953 1.0746 1.0746 0.7712 0.7712 0.7785
0.4527 0.4527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.79993923
-Hartree energ DENC = -21952.49460280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94730582
PAW double counting = 19047.07016111 -18902.62249442
entropy T*S EENTRO = 0.05109357
eigenvalues EBANDS = -2143.90680527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.91369716 eV
energy without entropy = -381.96479073 energy(sigma->0) = -381.93072835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8254855E-02 (-0.1599605E-03)
number of electron 183.9999928 magnetization
augmentation part 6.1382469 magnetization
Broyden mixing:
rms(total) = 0.47993E-02 rms(broyden)= 0.47256E-02
rms(prec ) = 0.60646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
5.5785 2.5764 2.4942 1.2004 1.2004 0.9266 0.9266 1.0051 0.9244 0.6647
0.6647 0.4513 0.4513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.79993923
-Hartree energ DENC = -21956.59306344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95608103
PAW double counting = 19046.73756854 -18902.28875011
entropy T*S EENTRO = 0.05213362
eigenvalues EBANDS = -2139.82756649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.92195201 eV
energy without entropy = -381.97408564 energy(sigma->0) = -381.93932989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4832639E-02 (-0.4447559E-04)
number of electron 183.9999928 magnetization
augmentation part 6.1383776 magnetization
Broyden mixing:
rms(total) = 0.45853E-02 rms(broyden)= 0.45804E-02
rms(prec ) = 0.55469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4454
5.7079 2.5904 2.4732 1.2417 1.2417 1.1475 0.9867 0.9867 0.8077 0.8077
0.6699 0.6699 0.4520 0.4520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.79993923
-Hartree energ DENC = -21957.83776262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95534898
PAW double counting = 19049.44221386 -18904.99271232
entropy T*S EENTRO = 0.05218825
eigenvalues EBANDS = -2138.58770562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.92678465 eV
energy without entropy = -381.97897290 energy(sigma->0) = -381.94418073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4259097E-02 (-0.1991147E-04)
number of electron 183.9999928 magnetization
augmentation part 6.1380826 magnetization
Broyden mixing:
rms(total) = 0.27809E-02 rms(broyden)= 0.27769E-02
rms(prec ) = 0.36611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5597
6.5698 3.1082 2.3203 2.0710 1.2185 1.2185 1.0519 1.0519 0.8363 0.8363
0.7535 0.7535 0.7005 0.4525 0.4525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.79993923
-Hartree energ DENC = -21958.39659625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95063145
PAW double counting = 19053.95408610 -18909.50451576
entropy T*S EENTRO = 0.05201564
eigenvalues EBANDS = -2138.02830975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.93104375 eV
energy without entropy = -381.98305938 energy(sigma->0) = -381.94838229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6573257E-02 (-0.4067782E-04)
number of electron 183.9999928 magnetization
augmentation part 6.1378426 magnetization
Broyden mixing:
rms(total) = 0.18078E-02 rms(broyden)= 0.18061E-02
rms(prec ) = 0.22918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5833
7.0436 3.4119 2.3278 2.3278 1.1852 1.1852 1.0486 1.0486 0.9043 0.9043
0.8192 0.8192 0.7008 0.7008 0.4526 0.4526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.79993923
-Hartree energ DENC = -21959.46787718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94106697
PAW double counting = 19060.07589542 -18915.62640154
entropy T*S EENTRO = 0.05210500
eigenvalues EBANDS = -2136.95405050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.93761701 eV
energy without entropy = -381.98972201 energy(sigma->0) = -381.95498534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2034321E-02 (-0.9724486E-05)
number of electron 183.9999928 magnetization
augmentation part 6.1377542 magnetization
Broyden mixing:
rms(total) = 0.12956E-02 rms(broyden)= 0.12919E-02
rms(prec ) = 0.16299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6258
7.4255 3.8522 2.4258 2.4258 1.2998 1.2998 1.0770 1.0770 0.9916 0.9916
0.9482 0.7553 0.7553 0.7889 0.6196 0.4527 0.4527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.79993923
-Hartree energ DENC = -21959.73420424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93775901
PAW double counting = 19060.31701048 -18915.86722535
entropy T*S EENTRO = 0.05195110
eigenvalues EBANDS = -2136.68658716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.93965133 eV
energy without entropy = -381.99160242 energy(sigma->0) = -381.95696836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1783538E-02 (-0.8608388E-05)
number of electron 183.9999928 magnetization
augmentation part 6.1377792 magnetization
Broyden mixing:
rms(total) = 0.78131E-03 rms(broyden)= 0.77868E-03
rms(prec ) = 0.10022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6629
7.7436 4.2602 2.4446 2.4446 1.5736 1.2901 1.2901 1.1119 1.1119 0.9618
0.9618 0.8776 0.8776 0.7363 0.7363 0.4527 0.4527 0.6054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.79993923
-Hartree energ DENC = -21959.90187121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93409436
PAW double counting = 19059.63911159 -18915.18936341
entropy T*S EENTRO = 0.05201096
eigenvalues EBANDS = -2136.51706198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94143486 eV
energy without entropy = -381.99344582 energy(sigma->0) = -381.95877185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8878936E-03 (-0.3511479E-05)
number of electron 183.9999928 magnetization
augmentation part 6.1377101 magnetization
Broyden mixing:
rms(total) = 0.83319E-03 rms(broyden)= 0.83078E-03
rms(prec ) = 0.96669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7288
8.0948 5.1061 2.6076 2.6076 2.0214 1.0826 1.0826 1.1665 1.1665 1.0801
1.0495 1.0495 0.8713 0.8713 0.7407 0.7407 0.4527 0.4527 0.6031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.79993923
-Hartree energ DENC = -21960.00028297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93376571
PAW double counting = 19059.00928153 -18914.55979739
entropy T*S EENTRO = 0.05192663
eigenvalues EBANDS = -2136.41886109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94232276 eV
energy without entropy = -381.99424939 energy(sigma->0) = -381.95963163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4703095E-03 (-0.1918533E-05)
number of electron 183.9999928 magnetization
augmentation part 6.1377420 magnetization
Broyden mixing:
rms(total) = 0.23840E-03 rms(broyden)= 0.23527E-03
rms(prec ) = 0.32404E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7284
8.3658 5.2665 2.8359 2.5240 1.7279 1.5033 1.2069 1.2069 1.0558 1.0558
1.0850 1.0850 1.0241 0.8192 0.8192 0.7400 0.7400 0.4527 0.4527 0.6019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.79993923
-Hartree energ DENC = -21960.04709864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93313572
PAW double counting = 19058.61860772 -18914.16912290
entropy T*S EENTRO = 0.05198707
eigenvalues EBANDS = -2136.37194686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94279307 eV
energy without entropy = -381.99478014 energy(sigma->0) = -381.96012209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1335726E-03 (-0.3919687E-06)
number of electron 183.9999928 magnetization
augmentation part 6.1377559 magnetization
Broyden mixing:
rms(total) = 0.16587E-03 rms(broyden)= 0.16562E-03
rms(prec ) = 0.23352E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7907
8.4564 5.7407 3.2957 2.5516 2.2978 1.6096 1.6096 1.1675 1.1675 1.0743
1.0743 1.0089 1.0089 0.9338 0.8078 0.8078 0.7431 0.7431 0.4527 0.4527
0.6014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.79993923
-Hartree energ DENC = -21960.06128113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93287433
PAW double counting = 19058.55847778 -18914.10887805
entropy T*S EENTRO = 0.05198413
eigenvalues EBANDS = -2136.35774853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94292664 eV
energy without entropy = -381.99491077 energy(sigma->0) = -381.96025468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1472079E-03 (-0.5377316E-06)
number of electron 183.9999928 magnetization
augmentation part 6.1377490 magnetization
Broyden mixing:
rms(total) = 0.20693E-03 rms(broyden)= 0.20659E-03
rms(prec ) = 0.23748E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7764
8.5660 5.9325 3.4904 2.4999 2.3658 1.6062 1.6062 1.1097 1.1097 1.0718
1.0718 1.0542 1.0542 1.0684 0.8420 0.8420 0.8124 0.7353 0.7353 0.4527
0.4527 0.6020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.79993923
-Hartree energ DENC = -21960.08467109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93314685
PAW double counting = 19058.35191623 -18913.90234567
entropy T*S EENTRO = 0.05198588
eigenvalues EBANDS = -2136.33475087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94307385 eV
energy without entropy = -381.99505973 energy(sigma->0) = -381.96040248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2910589E-04 (-0.1513338E-06)
number of electron 183.9999928 magnetization
augmentation part 6.1377397 magnetization
Broyden mixing:
rms(total) = 0.92334E-04 rms(broyden)= 0.91987E-04
rms(prec ) = 0.11429E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7756
8.6131 6.0755 3.6942 2.4849 2.4849 1.7784 1.2878 1.2878 1.2433 1.2433
1.0755 1.0755 1.0220 1.0220 0.8730 0.8730 0.8592 0.8592 0.7389 0.7389
0.4527 0.4527 0.6019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.79993923
-Hartree energ DENC = -21960.09397616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93320373
PAW double counting = 19058.47123627 -18914.02168407
entropy T*S EENTRO = 0.05197949
eigenvalues EBANDS = -2136.32550704
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94310295 eV
energy without entropy = -381.99508244 energy(sigma->0) = -381.96042945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2291627E-04 (-0.9678835E-07)
number of electron 183.9999928 magnetization
augmentation part 6.1377394 magnetization
Broyden mixing:
rms(total) = 0.80090E-04 rms(broyden)= 0.79817E-04
rms(prec ) = 0.96488E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8173
8.7249 6.5311 4.1996 2.7276 2.4713 1.7012 1.7012 1.3185 1.1194 1.1194
1.1034 1.1034 1.1905 1.1905 0.9205 0.9205 0.9483 0.8184 0.8184 0.7401
0.7401 0.4527 0.4527 0.6018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.79993923
-Hartree energ DENC = -21960.10104766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93319615
PAW double counting = 19058.50006982 -18914.05052466
entropy T*S EENTRO = 0.05198633
eigenvalues EBANDS = -2136.31845066
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94312587 eV
energy without entropy = -381.99511220 energy(sigma->0) = -381.96045465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1718924E-04 (-0.6896160E-07)
number of electron 183.9999928 magnetization
augmentation part 6.1377401 magnetization
Broyden mixing:
rms(total) = 0.55524E-04 rms(broyden)= 0.55422E-04
rms(prec ) = 0.63490E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8205
8.7731 6.7878 4.5121 2.7983 2.5088 1.9469 1.5187 1.5187 1.1641 1.1641
1.0666 1.0666 1.1481 1.1481 0.4527 0.4527 1.0128 1.0128 0.7390 0.7390
0.8479 0.8479 0.8421 0.8421 0.6018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.79993923
-Hartree energ DENC = -21960.10563096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93314289
PAW double counting = 19058.47447935 -18914.02493028
entropy T*S EENTRO = 0.05198128
eigenvalues EBANDS = -2136.31383016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94314306 eV
energy without entropy = -381.99512434 energy(sigma->0) = -381.96047015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5980131E-05 (-0.2690117E-07)
number of electron 183.9999928 magnetization
augmentation part 6.1377401 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15606.79993923
-Hartree energ DENC = -21960.10779144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93315100
PAW double counting = 19058.50151475 -18914.05195498
entropy T*S EENTRO = 0.05198364
eigenvalues EBANDS = -2136.31169683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94314904 eV
energy without entropy = -381.99513267 energy(sigma->0) = -381.96047692
--------------------------------------------------------------------------------------------------------
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 -57.5613 2 -57.3993 3 -57.9463 4 -57.6509 5 -57.6117
6 -58.0587 7 -93.0441 8 -93.5020 9 -93.0593 10 -92.7689
11 -92.7114 12 -93.2702 13 -93.6063 14 -93.1023 15 -92.7595
16 -92.7142 17 -79.3484 18 -79.6934 19 -80.4116 20 -80.2268
21 -79.6756 22 -79.8367 23 -80.5353 24 -80.3131 25 -71.9672
26 -72.0766 27 -72.5525 28 -71.8570 29 -72.0704 30 -72.2103
31 -41.6758 32 -41.5846 33 -43.3968 34 -41.1923 35 -41.1506
36 -41.2561 37 -41.7442 38 -41.7788 39 -41.7127 40 -44.7409
41 -44.6764 42 -39.7585 43 -39.7308 44 -39.7931 45 -39.7507
46 -39.6644 47 -39.7417 48 -42.8018 49 -42.8267 50 -43.0026
51 -43.1807 52 -41.7742 53 -41.7005 54 -43.6433 55 -42.0120
56 -41.9547 57 -41.7248 58 -41.8515 59 -41.8773 60 -41.8379
61 -44.8534 62 -44.7533 63 -39.9004 64 -39.7971 65 -39.7948
66 -39.7810 67 -39.7139 68 -39.7427 69 -42.8436 70 -42.8563
71 -42.9366 72 -42.9541
E-fermi : -5.0868 XC(G=0): -1.0154 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0888 2.00000
2 -24.9896 2.00000
3 -24.5385 2.00000
4 -24.4336 2.00000
5 -24.2294 2.00000
6 -24.0439 2.00000
7 -23.7116 2.00000
8 -23.5108 2.00000
9 -21.0820 2.00000
10 -20.4227 2.00000
11 -20.2833 2.00000
12 -20.2369 2.00000
13 -19.6000 2.00000
14 -19.4746 2.00000
15 -17.3891 2.00000
16 -17.2054 2.00000
17 -17.0447 2.00000
18 -16.6754 2.00000
19 -16.5560 2.00000
20 -16.2503 2.00000
21 -13.7752 2.00000
22 -13.5785 2.00000
23 -13.4066 2.00000
24 -13.2250 2.00000
25 -12.9250 2.00000
26 -12.6997 2.00000
27 -12.5931 2.00000
28 -12.4971 2.00000
29 -12.3227 2.00000
30 -12.1888 2.00000
31 -11.7271 2.00000
32 -11.7206 2.00000
33 -11.4415 2.00000
34 -11.3493 2.00000
35 -11.2484 2.00000
36 -11.2173 2.00000
37 -10.6381 2.00000
38 -10.5272 2.00000
39 -10.2684 2.00000
40 -10.1842 2.00000
41 -10.1493 2.00000
42 -9.9685 2.00000
43 -9.8948 2.00000
44 -9.8811 2.00000
45 -9.7626 2.00000
46 -9.7311 2.00000
47 -9.6691 2.00000
48 -9.5458 2.00000
49 -9.4728 2.00000
50 -9.4340 2.00000
51 -9.3678 2.00000
52 -9.2777 2.00000
53 -9.1726 2.00000
54 -9.0760 2.00000
55 -9.0356 2.00000
56 -8.9123 2.00000
57 -8.8491 2.00000
58 -8.7004 2.00000
59 -8.6460 2.00000
60 -8.6235 2.00000
61 -8.5410 2.00000
62 -8.4601 2.00000
63 -8.1964 2.00000
64 -8.1630 2.00000
65 -8.1212 2.00000
66 -8.0302 2.00000
67 -7.9050 2.00000
68 -7.8974 2.00000
69 -7.7905 2.00000
70 -7.7691 2.00000
71 -7.5516 2.00000
72 -7.4839 2.00000
73 -7.4159 2.00000
74 -7.3306 2.00000
75 -7.2258 2.00000
76 -7.1240 2.00000
77 -7.0213 2.00000
78 -6.9755 2.00000
79 -6.9086 2.00000
80 -6.8793 2.00000
81 -6.8334 2.00000
82 -6.7221 2.00000
83 -6.7017 2.00000
84 -6.5374 2.00000
85 -6.2236 2.00000
86 -5.9970 2.00000
87 -5.9219 2.00000
88 -5.8729 2.00000
89 -5.3122 2.06757
90 -5.2938 2.05673
91 -5.2607 2.01150
92 -5.2124 1.86420
93 -0.8577 -0.00000
94 -0.7457 -0.00000
95 -0.4173 -0.00000
96 -0.2559 -0.00000
97 -0.1748 -0.00000
98 -0.1172 -0.00000
99 -0.0278 -0.00000
100 0.0017 -0.00000
101 0.1617 -0.00000
102 0.2545 0.00000
103 0.2754 0.00000
104 0.3381 0.00000
105 0.3790 0.00000
106 0.4233 0.00000
107 0.5303 0.00000
108 0.5760 0.00000
109 0.5986 0.00000
110 0.6258 0.00000
111 0.6673 0.00000
112 0.6895 0.00000
113 0.7080 0.00000
114 0.7200 0.00000
115 0.7414 0.00000
116 0.7976 0.00000
117 0.8145 0.00000
118 0.8380 0.00000
119 0.8669 0.00000
120 0.8824 0.00000
121 0.9098 0.00000
122 0.9368 0.00000
123 0.9713 0.00000
124 1.0628 0.00000
125 1.0704 0.00000
126 1.0933 0.00000
127 1.1146 0.00000
128 1.1317 0.00000
129 1.1583 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.006 8.444 -0.003 0.005 -18.658 0.005 -0.009
-0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.649 0.003
0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.636
total augmentation occupancy for first ion, spin component: 1
7.237 -3.064 0.101 0.203 -0.038 0.015 0.032 -0.006
-3.064 1.325 -0.076 -0.160 0.037 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.037 -0.004 0.001 1.598 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4837.76303 4815.45677 5953.56745 760.09660 -474.05667 1192.98671
Hartree 6756.58462 6957.76436 8245.75789 653.68896 -401.13680 1138.35593
E(xc) -724.10194 -724.82070 -724.49089 0.28143 -0.28830 0.18947
Local -13581.95320-13763.79459-16171.65358 -1407.60609 851.73455 -2333.09337
n-local -64.06558 -61.04796 -63.94170 -0.43357 -0.39155 -2.75673
augment 10.76348 10.09224 10.06437 -0.29497 1.46960 0.04032
Kinetic 2748.06633 2743.81362 2728.52800 -4.34394 22.75031 7.35417
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1805327 -9.7735199 -9.4057160 1.3884188 0.0811391 3.0765030
in kB -0.7442172 -1.7398791 -1.6744028 0.2471659 0.0144444 0.5476782
external PRESSURE = -1.3861664 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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-.371E+02 -.899E+02 0.873E+02 0.391E+02 0.961E+02 -.923E+02 -.206E+01 -.628E+01 0.504E+01 -.557E-05 -.288E-04 -.218E-04
-.387E+02 -.908E+02 -.710E+02 0.391E+02 0.969E+02 0.767E+02 -.337E+00 -.605E+01 -.568E+01 -.120E-04 -.602E-04 -.783E-05
-.499E+02 0.158E+02 0.523E+02 0.506E+02 -.160E+02 -.553E+02 -.729E+00 0.167E+00 0.299E+01 0.339E-04 0.412E-04 -.212E-04
-.744E+02 0.262E+02 -.192E+02 0.768E+02 -.271E+02 0.209E+02 -.243E+01 0.848E+00 -.171E+01 0.412E-04 0.130E-04 -.295E-05
0.352E+02 0.485E+02 0.188E+01 -.378E+02 -.498E+02 -.892E+00 0.263E+01 0.134E+01 -.988E+00 -.810E-04 0.465E-05 0.102E-04
0.426E+01 0.398E+01 0.557E+02 -.480E+01 -.220E+01 -.582E+02 0.536E+00 -.178E+01 0.248E+01 -.428E-04 0.535E-04 -.229E-04
0.292E+02 0.951E+00 -.337E+02 -.315E+02 0.110E+01 0.340E+02 0.233E+01 -.202E+01 -.200E+00 -.509E-04 0.358E-04 -.124E-04
0.152E+02 0.608E+02 -.263E+02 -.164E+02 -.636E+02 0.267E+02 0.109E+01 0.287E+01 -.406E+00 -.314E-04 -.142E-04 -.184E-05
-.316E+02 -.573E+02 -.570E+02 0.329E+02 0.642E+02 0.586E+02 -.130E+01 -.688E+01 -.167E+01 0.340E-05 0.486E-04 0.579E-05
-.785E+02 0.585E+02 -.458E+02 0.843E+02 -.627E+02 0.473E+02 -.570E+01 0.419E+01 -.148E+01 0.323E-04 -.555E-05 -.164E-05
-.720E+02 0.128E+02 0.655E+02 0.771E+02 -.112E+02 -.703E+02 -.514E+01 -.152E+01 0.477E+01 0.114E-03 0.531E-04 -.842E-04
-.367E+02 0.845E+02 -.325E+02 0.387E+02 -.899E+02 0.368E+02 -.195E+01 0.538E+01 -.430E+01 0.399E-04 -.884E-04 0.957E-04
-----------------------------------------------------------------------------------------------
0.404E+02 -.580E+02 -.293E+02 -.149E-12 0.341E-12 0.213E-13 -.404E+02 0.580E+02 0.293E+02 -.495E-03 0.847E-03 0.521E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.69843 10.50725 5.08998 0.011023 0.003225 -0.008158
8.25772 7.90383 4.35689 0.008475 0.008692 0.006446
4.35168 9.08293 3.60860 0.001983 -0.001068 -0.002185
19.11006 12.80864 7.09863 0.090441 0.064510 0.038824
16.28953 11.67017 7.17239 -0.633509 0.505501 -0.844982
17.60883 15.55140 7.09811 0.001727 -0.022343 0.011970
8.31786 9.76805 4.46272 -0.052750 -0.012687 -0.022839
5.29781 10.67752 3.87515 -0.010359 -0.004230 -0.007281
11.06252 10.75004 5.60229 -0.117606 0.000082 0.031093
13.71799 9.46170 5.60232 -0.682083 -1.466236 -0.278495
11.49224 8.41059 7.46710 -0.121183 -0.028914 0.251013
17.92151 11.53764 6.39473 1.202325 -0.066669 -0.276630
19.03666 14.54079 6.42887 0.031475 0.025490 -0.043986
18.83155 8.48057 6.32644 -0.008457 -0.144262 0.051641
16.88528 6.44936 5.27075 0.060621 0.045662 0.067291
16.72767 7.36982 8.19199 0.242351 0.003390 0.261325
8.69524 10.43152 2.99577 0.011944 -0.022559 0.007445
9.51452 10.17353 5.52728 0.099923 0.049601 0.018876
6.03265 11.19402 2.46076 0.015031 0.007004 0.018205
4.23710 11.90029 4.27811 0.018713 -0.009794 -0.003452
17.85087 11.69654 4.73510 -0.199058 0.017925 0.338136
18.51306 10.03613 6.74509 -0.090706 0.225142 -0.032051
18.90671 14.32663 4.76996 0.006529 -0.022712 0.023404
20.46489 15.36926 6.66265 -0.020765 -0.004274 -0.004711
12.10332 9.49228 6.23097 -0.150550 0.029688 -0.034815
10.61757 9.16659 8.75117 0.050349 -0.074515 -0.090815
14.29784 11.03493 5.64293 0.367300 2.410623 0.038687
17.47247 7.43681 6.60290 -0.010732 -0.018775 -0.153234
17.79135 7.74527 9.50218 -0.210404 -0.018936 -0.158540
17.93589 5.19857 4.71268 0.022134 -0.029791 -0.031128
6.35041 9.93515 5.96730 -0.000491 -0.001773 -0.002129
6.93348 11.52375 5.45280 0.003207 0.004976 -0.002615
7.92859 10.83163 2.53489 -0.015143 0.007825 -0.014260
8.10321 7.44493 5.34518 0.000270 -0.003235 -0.006285
9.20961 7.52410 3.95526 -0.003070 -0.007626 0.004211
7.45462 7.56183 3.68653 -0.003233 0.001210 -0.000399
3.55621 9.20630 2.85792 -0.003874 0.004149 -0.004039
3.88585 8.72769 4.54134 -0.001692 0.002814 0.000449
5.02413 8.28692 3.25430 -0.003879 0.000164 0.000856
5.47849 11.65554 1.81245 -0.017111 0.012662 -0.013754
3.38621 11.65319 4.66949 -0.018325 -0.011950 0.011933
11.55164 11.15122 4.25477 -0.005248 -0.003113 -0.008289
11.02639 11.92893 6.51952 0.014899 -0.024026 -0.019349
14.45604 8.41738 6.40304 -0.066292 0.235303 -0.148052
13.80078 9.11443 4.16335 -0.029033 -0.188445 -0.195120
10.54652 7.42578 6.86646 0.011294 0.005787 -0.012715
12.67561 7.72433 8.05955 0.000623 0.005285 -0.026322
9.66902 9.49504 8.58693 -0.002061 0.006306 -0.003625
11.09813 9.77318 9.41124 -0.002777 0.012621 0.005889
15.07706 11.35870 5.01518 -1.072127 -0.459480 0.319223
14.50732 11.51610 6.58056 -1.777349 -0.605505 -2.021152
18.98228 12.83945 8.19615 0.006500 -0.009101 -0.061096
20.12983 12.43370 6.91372 0.096969 0.014693 -0.013401
18.22344 12.54607 4.40954 -0.047682 -0.044125 0.044783
16.22224 11.46000 8.20495 0.271845 -0.091507 1.610667
15.63119 10.89547 6.67277 2.088783 0.187994 1.011578
15.78130 12.65679 6.95660 0.597217 -0.547094 0.293065
17.58627 16.55961 6.65771 0.000040 0.010037 -0.008833
17.67065 15.66127 8.19241 -0.001973 0.002512 -0.003263
16.64676 15.06753 6.87043 0.001347 0.013321 0.003076
19.14796 15.07477 4.20133 0.003324 0.004481 -0.006959
20.47520 16.06998 7.33192 0.002310 0.009617 0.003865
19.17798 8.37857 4.87637 -0.000774 0.009357 -0.015768
20.00706 8.07219 7.14947 0.001309 0.019240 -0.009380
15.63213 5.81152 5.76472 -0.006059 -0.003673 -0.001735
16.64012 7.30941 4.07791 -0.004755 -0.003085 0.008932
15.61873 8.35699 8.29223 -0.001995 0.027986 0.087693
16.21556 5.98194 8.37286 -0.022599 -0.018821 -0.007580
17.98507 8.71754 9.72583 0.021202 0.005107 0.003177
18.59892 7.16262 9.69803 0.081914 -0.035594 0.026016
18.67483 5.41919 4.04870 -0.018757 -0.000116 0.008748
18.22267 4.44266 5.33088 -0.010940 0.006054 -0.009098
-----------------------------------------------------------------------------------
total drift: -0.000276 -0.019523 -0.009493
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.9431490393 eV
energy without entropy= -381.9951326746 energy(sigma->0) = -381.96047692
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.496 0.013 2.181
5 0.682 1.535 0.018 2.234
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.334 1.960
8 0.672 0.958 0.317 1.947
9 0.677 0.959 0.265 1.901
10 0.683 1.014 0.258 1.956
11 0.679 0.981 0.236 1.896
12 0.667 0.970 0.340 1.977
13 0.672 0.959 0.317 1.948
14 0.674 0.967 0.275 1.916
15 0.679 0.980 0.236 1.894
16 0.680 0.979 0.236 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.942 0.010 4.196
22 1.234 2.977 0.005 4.216
23 1.241 2.952 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.201 0.006 3.181
26 0.963 2.235 0.014 3.212
27 0.978 2.215 0.014 3.207
28 0.974 2.196 0.006 3.176
29 0.961 2.239 0.014 3.214
30 0.963 2.235 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.153 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.152 0.003 0.000 0.156
51 0.147 0.004 0.000 0.151
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.147 0.006 0.000 0.153
55 0.170 0.003 0.000 0.173
56 0.155 0.003 0.000 0.158
57 0.157 0.002 0.000 0.159
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 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 0.153 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.82 3.05 91.98
total amount of memory used by VASP MPI-rank0 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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): 710.373
User time (sec): 642.227
System time (sec): 68.146
Elapsed time (sec): 712.156
Maximum memory used (kb): 1290952.
Average memory used (kb): N/A
Minor page faults: 370000
Major page faults: 0
Voluntary context switches: 12190