iterations/neb0_image09_iter22_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 02:47:53
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 0.224 0.525 0.340- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.276 0.395 0.291- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.146 0.454 0.241- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.639 0.642 0.473- 53 1.10 52 1.10 13 1.85 12 1.85
5 0.545 0.585 0.484- 56 1.08 55 1.09 57 1.10 12 1.86
6 0.586 0.778 0.472- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.278 0.488 0.298- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.177 0.534 0.259- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.369 0.538 0.374- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.456 0.472 0.371- 45 1.50 44 1.51 27 1.71 25 1.75
11 0.383 0.420 0.500- 46 1.49 47 1.49 26 1.72 25 1.75
12 0.600 0.578 0.427- 22 1.65 21 1.66 4 1.85 5 1.86
13 0.634 0.728 0.427- 24 1.66 23 1.67 4 1.85 6 1.87
14 0.627 0.424 0.421- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.562 0.323 0.351- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.557 0.368 0.546- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.290 0.521 0.200- 33 0.98 7 1.65
18 0.317 0.509 0.369- 7 1.65 9 1.65
19 0.202 0.560 0.165- 40 0.97 8 1.68
20 0.142 0.595 0.286- 41 0.97 8 1.67
21 0.594 0.585 0.317- 54 0.98 12 1.66
22 0.617 0.502 0.449- 14 1.64 12 1.65
23 0.630 0.716 0.317- 61 0.97 13 1.67
24 0.682 0.769 0.443- 62 0.97 13 1.66
25 0.403 0.474 0.416- 10 1.75 11 1.75 9 1.75
26 0.354 0.458 0.585- 48 1.02 49 1.02 11 1.72
27 0.471 0.555 0.367- 50 1.01 51 1.03 10 1.71
28 0.582 0.372 0.439- 14 1.73 15 1.76 16 1.76
29 0.593 0.387 0.632- 70 1.01 69 1.02 16 1.72
30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.73
31 0.212 0.497 0.399- 1 1.10
32 0.232 0.576 0.364- 1 1.10
33 0.265 0.541 0.170- 17 0.98
34 0.271 0.372 0.357- 2 1.10
35 0.308 0.376 0.265- 2 1.10
36 0.249 0.378 0.247- 2 1.10
37 0.119 0.460 0.191- 3 1.10
38 0.130 0.436 0.304- 3 1.10
39 0.168 0.414 0.218- 3 1.10
40 0.183 0.583 0.122- 19 0.97
41 0.113 0.582 0.312- 20 0.97
42 0.385 0.557 0.284- 9 1.48
43 0.368 0.596 0.436- 9 1.49
44 0.482 0.423 0.426- 10 1.51
45 0.460 0.452 0.275- 10 1.50
46 0.352 0.371 0.459- 11 1.49
47 0.423 0.386 0.538- 11 1.49
48 0.323 0.475 0.573- 26 1.02
49 0.370 0.489 0.628- 26 1.02
50 0.499 0.566 0.333- 27 1.01
51 0.474 0.577 0.428- 27 1.03
52 0.632 0.642 0.545- 4 1.10
53 0.672 0.623 0.460- 4 1.10
54 0.606 0.627 0.293- 21 0.98
55 0.543 0.575 0.555- 5 1.09
56 0.530 0.542 0.453- 5 1.08
57 0.528 0.631 0.465- 5 1.10
58 0.586 0.828 0.443- 6 1.10
59 0.589 0.783 0.545- 6 1.10
60 0.554 0.754 0.457- 6 1.10
61 0.638 0.754 0.279- 23 0.97
62 0.682 0.804 0.488- 24 0.97
63 0.639 0.419 0.324- 14 1.49
64 0.666 0.404 0.476- 14 1.49
65 0.521 0.291 0.383- 15 1.49
66 0.554 0.366 0.271- 15 1.49
67 0.520 0.418 0.553- 16 1.49
68 0.540 0.299 0.557- 16 1.49
69 0.599 0.436 0.648- 29 1.02
70 0.620 0.358 0.646- 29 1.01
71 0.622 0.271 0.269- 30 1.02
72 0.607 0.222 0.354- 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)
0.223796510 0.525281700 0.340120690
0.275788250 0.395117070 0.291343070
0.145573310 0.454042250 0.241391910
0.638529220 0.641765490 0.472541730
0.545308830 0.585224800 0.484016630
0.586476600 0.777542750 0.472353380
0.277755310 0.488347700 0.298375880
0.177137180 0.533753790 0.259175560
0.368949020 0.537765230 0.373992500
0.456190720 0.472306260 0.370892440
0.383192980 0.419770150 0.499536660
0.600014750 0.578062970 0.426653430
0.634238250 0.727608050 0.427389850
0.627325440 0.423674740 0.420908230
0.562356210 0.322620270 0.350605020
0.557332100 0.368421990 0.545867760
0.290308250 0.521307350 0.200462730
0.317459570 0.508780810 0.369407230
0.201618020 0.559760900 0.164941410
0.141744000 0.594835050 0.286126090
0.593895090 0.585367620 0.317283380
0.617114370 0.501595650 0.448575450
0.629796030 0.716316340 0.317105640
0.681715460 0.768892120 0.443199640
0.402615550 0.473748520 0.416346440
0.354344870 0.458289130 0.584540750
0.471220380 0.554635870 0.366571720
0.581873360 0.371896090 0.439214460
0.592704870 0.387282540 0.632441370
0.597342530 0.259926750 0.313203830
0.212204860 0.496665690 0.398613250
0.231663320 0.576111080 0.364306070
0.264804970 0.541492810 0.169764820
0.270624440 0.372105090 0.357173290
0.307501810 0.376057330 0.264580000
0.249011730 0.378020130 0.246644300
0.119053000 0.460248280 0.191349430
0.130042260 0.436324840 0.303597500
0.167974490 0.414226000 0.217802010
0.183093680 0.582727430 0.121665550
0.113373460 0.582463830 0.312231060
0.385273710 0.557312750 0.284294990
0.368147880 0.596282620 0.435511490
0.482106790 0.422586510 0.426055560
0.460139630 0.452480820 0.274562360
0.351969560 0.370888270 0.458832220
0.423060820 0.386093480 0.538043450
0.322762550 0.474626980 0.573316240
0.370431560 0.488603980 0.628375410
0.499275430 0.566201080 0.333343700
0.473724740 0.576559370 0.428166460
0.632363870 0.641893010 0.544957430
0.672193390 0.622567720 0.460283270
0.606453100 0.626944610 0.293435640
0.543039820 0.575257520 0.555439030
0.530179170 0.542076550 0.452503690
0.527540950 0.631093400 0.465454890
0.585720900 0.827997230 0.442962480
0.588502030 0.783165540 0.545290260
0.554366940 0.753528040 0.457207580
0.637715880 0.753762060 0.279198770
0.681989580 0.803744650 0.487980870
0.638735240 0.419031610 0.324210310
0.666447650 0.403728520 0.475854920
0.520598960 0.290651640 0.383477030
0.554157440 0.365533870 0.271231240
0.520338170 0.417978490 0.553156160
0.539983160 0.299092260 0.557380580
0.598970430 0.435846930 0.647617840
0.619581450 0.358224580 0.645934910
0.621970370 0.271055040 0.268962700
0.606871630 0.222111410 0.354454500
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)
0.22379651 0.52528170 0.34012069
0.27578825 0.39511707 0.29134307
0.14557331 0.45404225 0.24139191
0.63852922 0.64176549 0.47254173
0.54530883 0.58522480 0.48401663
0.58647660 0.77754275 0.47235338
0.27775531 0.48834770 0.29837588
0.17713718 0.53375379 0.25917556
0.36894902 0.53776523 0.37399250
0.45619072 0.47230626 0.37089244
0.38319298 0.41977015 0.49953666
0.60001475 0.57806297 0.42665343
0.63423825 0.72760805 0.42738985
0.62732544 0.42367474 0.42090823
0.56235621 0.32262027 0.35060502
0.55733210 0.36842199 0.54586776
0.29030825 0.52130735 0.20046273
0.31745957 0.50878081 0.36940723
0.20161802 0.55976090 0.16494141
0.14174400 0.59483505 0.28612609
0.59389509 0.58536762 0.31728338
0.61711437 0.50159565 0.44857545
0.62979603 0.71631634 0.31710564
0.68171546 0.76889212 0.44319964
0.40261555 0.47374852 0.41634644
0.35434487 0.45828913 0.58454075
0.47122038 0.55463587 0.36657172
0.58187336 0.37189609 0.43921446
0.59270487 0.38728254 0.63244137
0.59734253 0.25992675 0.31320383
0.21220486 0.49666569 0.39861325
0.23166332 0.57611108 0.36430607
0.26480497 0.54149281 0.16976482
0.27062444 0.37210509 0.35717329
0.30750181 0.37605733 0.26458000
0.24901173 0.37802013 0.24664430
0.11905300 0.46024828 0.19134943
0.13004226 0.43632484 0.30359750
0.16797449 0.41422600 0.21780201
0.18309368 0.58272743 0.12166555
0.11337346 0.58246383 0.31223106
0.38527371 0.55731275 0.28429499
0.36814788 0.59628262 0.43551149
0.48210679 0.42258651 0.42605556
0.46013963 0.45248082 0.27456236
0.35196956 0.37088827 0.45883222
0.42306082 0.38609348 0.53804345
0.32276255 0.47462698 0.57331624
0.37043156 0.48860398 0.62837541
0.49927543 0.56620108 0.33334370
0.47372474 0.57655937 0.42816646
0.63236387 0.64189301 0.54495743
0.67219339 0.62256772 0.46028327
0.60645310 0.62694461 0.29343564
0.54303982 0.57525752 0.55543903
0.53017917 0.54207655 0.45250369
0.52754095 0.63109340 0.46545489
0.58572090 0.82799723 0.44296248
0.58850203 0.78316554 0.54529026
0.55436694 0.75352804 0.45720758
0.63771588 0.75376206 0.27919877
0.68198958 0.80374465 0.48798087
0.63873524 0.41903161 0.32421031
0.66644765 0.40372852 0.47585492
0.52059896 0.29065164 0.38347703
0.55415744 0.36553387 0.27123124
0.52033817 0.41797849 0.55315616
0.53998316 0.29909226 0.55738058
0.59897043 0.43584693 0.64761784
0.61958145 0.35822458 0.64593491
0.62197037 0.27105504 0.26896270
0.60687163 0.22211141 0.35445450
position of ions in cartesian coordinates (Angst):
6.71389530 10.50563400 5.10181035
8.27364750 7.90234140 4.37014605
4.36719930 9.08084500 3.62087865
19.15587660 12.83530980 7.08812595
16.35926490 11.70449600 7.26024945
17.59429800 15.55085500 7.08530070
8.33265930 9.76695400 4.47563820
5.31411540 10.67507580 3.88763340
11.06847060 10.75530460 5.60988750
13.68572160 9.44612520 5.56338660
11.49578940 8.39540300 7.49304990
18.00044250 11.56125940 6.39980145
19.02714750 14.55216100 6.41084775
18.81976320 8.47349480 6.31362345
16.87068630 6.45240540 5.25907530
16.71996300 7.36843980 8.18801640
8.70924750 10.42614700 3.00694095
9.52378710 10.17561620 5.54110845
6.04854060 11.19521800 2.47412115
4.25232000 11.89670100 4.29189135
17.81685270 11.70735240 4.75925070
18.51343110 10.03191300 6.72863175
18.89388090 14.32632680 4.75658460
20.45146380 15.37784240 6.64799460
12.07846650 9.47497040 6.24519660
10.63034610 9.16578260 8.76811125
14.13661140 11.09271740 5.49857580
17.45620080 7.43792180 6.58821690
17.78114610 7.74565080 9.48662055
17.92027590 5.19853500 4.69805745
6.36614580 9.93331380 5.97919875
6.94989960 11.52222160 5.46459105
7.94414910 10.82985620 2.54647230
8.11873320 7.44210180 5.35759935
9.22505430 7.52114660 3.96870000
7.47035190 7.56040260 3.69966450
3.57159000 9.20496560 2.87024145
3.90126780 8.72649680 4.55396250
5.03923470 8.28452000 3.26703015
5.49281040 11.65454860 1.82498325
3.40120380 11.64927660 4.68346590
11.55821130 11.14625500 4.26442485
11.04443640 11.92565240 6.53267235
14.46320370 8.45173020 6.39083340
13.80418890 9.04961640 4.11843540
10.55908680 7.41776540 6.88248330
12.69182460 7.72186960 8.07065175
9.68287650 9.49253960 8.59974360
11.11294680 9.77207960 9.42563115
14.97826290 11.32402160 5.00015550
14.21174220 11.53118740 6.42249690
18.97091610 12.83786020 8.17436145
20.16580170 12.45135440 6.90424905
18.19359300 12.53889220 4.40153460
16.29119460 11.50515040 8.33158545
15.90537510 10.84153100 6.78755535
15.82622850 12.62186800 6.98182335
17.57162700 16.55994460 6.64443720
17.65506090 15.66331080 8.17935390
16.63100820 15.07056080 6.85811370
19.13147640 15.07524120 4.18798155
20.45968740 16.07489300 7.31971305
19.16205720 8.38063220 4.86315465
19.99342950 8.07457040 7.13782380
15.61796880 5.81303280 5.75215545
16.62472320 7.31067740 4.06846860
15.61014510 8.35956980 8.29734240
16.19949480 5.98184520 8.36070870
17.96911290 8.71693860 9.71426760
18.58744350 7.16449160 9.68902365
18.65911110 5.42110080 4.03444050
18.20614890 4.44222820 5.31681750
--------------------------------------------------------------------------------------------------------
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 563044. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8012. 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 2412
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) : 0.1454145E+04 (-0.4427159E+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 = 15580.72550902
-Hartree energ DENC = -21091.74182319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.83773748
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00328528
eigenvalues EBANDS = -1105.52315464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1454.14493557 eV
energy without entropy = 1454.14822085 energy(sigma->0) = 1454.14603066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218920E+04 (-0.1144487E+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 = 15580.72550902
-Hartree energ DENC = -21091.74182319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.83773748
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04017365
eigenvalues EBANDS = -2324.48640992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.22513923 eV
energy without entropy = 235.18496558 energy(sigma->0) = 235.21174801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5968705E+03 (-0.5930363E+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 = 15580.72550902
-Hartree energ DENC = -21091.74182319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.83773748
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02635300
eigenvalues EBANDS = -2921.34310238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.64537388 eV
energy without entropy = -361.67172688 energy(sigma->0) = -361.65415821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7107536E+02 (-0.7079587E+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 = 15580.72550902
-Hartree energ DENC = -21091.74182319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.83773748
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02934159
eigenvalues EBANDS = -2992.42145537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.72073828 eV
energy without entropy = -432.75007988 energy(sigma->0) = -432.73051882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1588518E+01 (-0.1585688E+01)
number of electron 183.9999922 magnetization
augmentation part 8.2883235 magnetization
Broyden mixing:
rms(total) = 0.42759E+01 rms(broyden)= 0.42734E+01
rms(prec ) = 0.44354E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.72550902
-Hartree energ DENC = -21091.74182319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.83773748
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02966167
eigenvalues EBANDS = -2994.01029346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.30925630 eV
energy without entropy = -434.33891797 energy(sigma->0) = -434.31914352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4589377E+02 (-0.1484471E+02)
number of electron 183.9999944 magnetization
augmentation part 6.3907839 magnetization
Broyden mixing:
rms(total) = 0.20894E+01 rms(broyden)= 0.20887E+01
rms(prec ) = 0.21274E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1531
1.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.72550902
-Hartree energ DENC = -21520.00414357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.04776784
PAW double counting = 10159.78289050 -10014.30664538
entropy T*S EENTRO = 0.03360783
eigenvalues EBANDS = -2539.93617627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.41548443 eV
energy without entropy = -388.44909226 energy(sigma->0) = -388.42668704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3459553E+01 (-0.1287073E+01)
number of electron 183.9999947 magnetization
augmentation part 6.1024971 magnetization
Broyden mixing:
rms(total) = 0.10420E+01 rms(broyden)= 0.10417E+01
rms(prec ) = 0.10669E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
1.2894 1.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.72550902
-Hartree energ DENC = -21663.18880613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.19577191
PAW double counting = 15121.43792547 -14976.69315905
entropy T*S EENTRO = 0.01972719
eigenvalues EBANDS = -2400.69460543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.95593143 eV
energy without entropy = -384.97565862 energy(sigma->0) = -384.96250716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1459817E+01 (-0.1857522E+00)
number of electron 183.9999946 magnetization
augmentation part 6.1944593 magnetization
Broyden mixing:
rms(total) = 0.43063E+00 rms(broyden)= 0.43057E+00
rms(prec ) = 0.45054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
2.2641 1.0754 1.0754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.72550902
-Hartree energ DENC = -21737.98772473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.16952991
PAW double counting = 17380.21504422 -17235.69137939
entropy T*S EENTRO = 0.04714439
eigenvalues EBANDS = -2328.21594309
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49611407 eV
energy without entropy = -383.54325846 energy(sigma->0) = -383.51182887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5298331E+00 (-0.1591678E+00)
number of electron 183.9999946 magnetization
augmentation part 6.1715393 magnetization
Broyden mixing:
rms(total) = 0.11309E+00 rms(broyden)= 0.11292E+00
rms(prec ) = 0.13326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3195
2.3324 1.0689 1.0689 0.8081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.72550902
-Hartree energ DENC = -21822.17150497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23991104
PAW double counting = 19042.86653537 -18898.64491764
entropy T*S EENTRO = 0.02578136
eigenvalues EBANDS = -2247.24930071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96628093 eV
energy without entropy = -382.99206229 energy(sigma->0) = -382.97487472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7138345E-01 (-0.1625703E-01)
number of electron 183.9999946 magnetization
augmentation part 6.1602228 magnetization
Broyden mixing:
rms(total) = 0.85310E-01 rms(broyden)= 0.85273E-01
rms(prec ) = 0.10187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2493
2.2860 1.2191 0.8673 0.9370 0.9370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.72550902
-Hartree energ DENC = -21842.26468358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82517781
PAW double counting = 19158.59798687 -19014.36337246
entropy T*S EENTRO = 0.03103659
eigenvalues EBANDS = -2227.68825733
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89489748 eV
energy without entropy = -382.92593407 energy(sigma->0) = -382.90524301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3350540E-01 (-0.6814397E-02)
number of electron 183.9999946 magnetization
augmentation part 6.1566859 magnetization
Broyden mixing:
rms(total) = 0.65537E-01 rms(broyden)= 0.65490E-01
rms(prec ) = 0.82320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
2.2083 1.4846 1.1739 1.1739 0.9149 0.6152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.72550902
-Hartree energ DENC = -21855.24833354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01423407
PAW double counting = 19143.96271227 -18999.67442242
entropy T*S EENTRO = 0.04339150
eigenvalues EBANDS = -2214.92618858
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86139208 eV
energy without entropy = -382.90478359 energy(sigma->0) = -382.87585592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.1594232E-01 (-0.1245299E-01)
number of electron 183.9999947 magnetization
augmentation part 6.1565285 magnetization
Broyden mixing:
rms(total) = 0.94428E-01 rms(broyden)= 0.94222E-01
rms(prec ) = 0.10773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1991
2.1019 2.1019 1.0739 1.0739 0.7860 0.7860 0.4699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.72550902
-Hartree energ DENC = -21871.41164197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26934761
PAW double counting = 19132.46284027 -18988.12346693
entropy T*S EENTRO = 0.04242749
eigenvalues EBANDS = -2199.05217085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84544976 eV
energy without entropy = -382.88787726 energy(sigma->0) = -382.85959226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1951927E-01 (-0.1662196E-01)
number of electron 183.9999946 magnetization
augmentation part 6.1577018 magnetization
Broyden mixing:
rms(total) = 0.41296E-01 rms(broyden)= 0.41032E-01
rms(prec ) = 0.53242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
2.2793 2.2793 1.0944 1.0944 0.7740 0.7740 0.5014 0.5014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.72550902
-Hartree energ DENC = -21880.91486339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42879989
PAW double counting = 19130.57518650 -18986.21673044
entropy T*S EENTRO = 0.04475387
eigenvalues EBANDS = -2189.71029153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82593049 eV
energy without entropy = -382.87068436 energy(sigma->0) = -382.84084845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5535252E-02 (-0.1317976E-02)
number of electron 183.9999946 magnetization
augmentation part 6.1531182 magnetization
Broyden mixing:
rms(total) = 0.32574E-01 rms(broyden)= 0.32513E-01
rms(prec ) = 0.42667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2423
2.6511 2.6511 1.1338 1.1338 0.9662 0.8725 0.8725 0.4500 0.4500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.72550902
-Hartree energ DENC = -21891.35194266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59779317
PAW double counting = 19127.97424399 -18983.59815566
entropy T*S EENTRO = 0.04279653
eigenvalues EBANDS = -2179.45234522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82039524 eV
energy without entropy = -382.86319177 energy(sigma->0) = -382.83466075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.9938485E-03 (-0.1147222E-02)
number of electron 183.9999947 magnetization
augmentation part 6.1508496 magnetization
Broyden mixing:
rms(total) = 0.22180E-01 rms(broyden)= 0.22169E-01
rms(prec ) = 0.28891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
3.0121 2.6013 1.1662 1.1662 1.0202 1.0202 0.9558 0.6027 0.4872 0.4872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.72550902
-Hartree energ DENC = -21907.80333967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81951680
PAW double counting = 19109.11334137 -18964.71236050
entropy T*S EENTRO = 0.04363058
eigenvalues EBANDS = -2163.24740458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81940139 eV
energy without entropy = -382.86303197 energy(sigma->0) = -382.83394492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6087512E-02 (-0.5021905E-03)
number of electron 183.9999947 magnetization
augmentation part 6.1506201 magnetization
Broyden mixing:
rms(total) = 0.14477E-01 rms(broyden)= 0.14465E-01
rms(prec ) = 0.19767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3105
3.5331 2.5120 1.3148 1.3148 1.0540 1.0540 1.1590 0.8563 0.6128 0.5021
0.5021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.72550902
-Hartree energ DENC = -21915.99511368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.89383527
PAW double counting = 19095.19764035 -18950.78812640
entropy T*S EENTRO = 0.04414051
eigenvalues EBANDS = -2155.14507957
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82548890 eV
energy without entropy = -382.86962941 energy(sigma->0) = -382.84020240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1171331E-01 (-0.3416701E-03)
number of electron 183.9999947 magnetization
augmentation part 6.1504934 magnetization
Broyden mixing:
rms(total) = 0.92621E-02 rms(broyden)= 0.92273E-02
rms(prec ) = 0.12522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4076
4.4711 2.4261 2.2585 1.0117 1.0117 1.1807 1.1807 1.0514 0.6387 0.6387
0.5107 0.5107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.72550902
-Hartree energ DENC = -21925.51135807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95968674
PAW double counting = 19081.75539562 -18937.33914862
entropy T*S EENTRO = 0.04530683
eigenvalues EBANDS = -2145.71429933
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83720221 eV
energy without entropy = -382.88250904 energy(sigma->0) = -382.85230449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8653060E-02 (-0.2177153E-03)
number of electron 183.9999947 magnetization
augmentation part 6.1506235 magnetization
Broyden mixing:
rms(total) = 0.83958E-02 rms(broyden)= 0.83862E-02
rms(prec ) = 0.10018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4235
4.8907 2.5320 2.3314 1.0659 1.0659 1.1713 1.1713 1.0037 0.8533 0.8533
0.5555 0.5057 0.5057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.72550902
-Hartree energ DENC = -21931.78837777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.99571561
PAW double counting = 19075.60165712 -18931.18257565
entropy T*S EENTRO = 0.04620685
eigenvalues EBANDS = -2139.48569604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84585527 eV
energy without entropy = -382.89206212 energy(sigma->0) = -382.86125755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7185350E-02 (-0.1188436E-03)
number of electron 183.9999947 magnetization
augmentation part 6.1504589 magnetization
Broyden mixing:
rms(total) = 0.53217E-02 rms(broyden)= 0.53112E-02
rms(prec ) = 0.64502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4268
5.2558 2.5142 2.5142 1.1879 1.1879 1.1266 1.1070 1.1070 0.8385 0.8385
0.6377 0.6377 0.5108 0.5108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.72550902
-Hartree energ DENC = -21934.09387123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.99784825
PAW double counting = 19075.87373202 -18931.45515263
entropy T*S EENTRO = 0.04713518
eigenvalues EBANDS = -2137.18994683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85304062 eV
energy without entropy = -382.90017580 energy(sigma->0) = -382.86875234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.4256618E-02 (-0.2853693E-04)
number of electron 183.9999947 magnetization
augmentation part 6.1502136 magnetization
Broyden mixing:
rms(total) = 0.49615E-02 rms(broyden)= 0.49575E-02
rms(prec ) = 0.60129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4319
5.5909 2.7203 2.4043 1.1651 1.1651 1.1557 1.1078 1.1078 0.9840 0.9840
0.7583 0.7583 0.5634 0.5064 0.5064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.72550902
-Hartree energ DENC = -21935.27374051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.99899064
PAW double counting = 19080.09602819 -18935.67768235
entropy T*S EENTRO = 0.04823482
eigenvalues EBANDS = -2136.01634263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85729724 eV
energy without entropy = -382.90553205 energy(sigma->0) = -382.87337551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.2408084E-02 (-0.1523489E-04)
number of electron 183.9999947 magnetization
augmentation part 6.1503897 magnetization
Broyden mixing:
rms(total) = 0.49706E-02 rms(broyden)= 0.49654E-02
rms(prec ) = 0.60283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4268
5.6976 2.7185 2.3938 1.1523 1.2629 1.2629 1.1305 0.9588 0.9588 1.0119
1.0119 0.8393 0.8393 0.5075 0.5075 0.5756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.72550902
-Hartree energ DENC = -21935.77938133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.99466442
PAW double counting = 19080.61046343 -18936.19140234
entropy T*S EENTRO = 0.04932449
eigenvalues EBANDS = -2135.51058861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85970532 eV
energy without entropy = -382.90902981 energy(sigma->0) = -382.87614682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.8249321E-03 (-0.7684303E-05)
number of electron 183.9999947 magnetization
augmentation part 6.1504057 magnetization
Broyden mixing:
rms(total) = 0.44186E-02 rms(broyden)= 0.44172E-02
rms(prec ) = 0.53424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3775
5.7038 2.7279 2.3953 1.4137 1.2689 1.2689 1.1933 0.9560 0.9560 1.0252
1.0252 0.8269 0.8269 0.5738 0.5074 0.5074 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.72550902
-Hartree energ DENC = -21935.81302751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.99667310
PAW double counting = 19079.70314128 -18935.28391916
entropy T*S EENTRO = 0.04850524
eigenvalues EBANDS = -2135.47746796
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85888039 eV
energy without entropy = -382.90738563 energy(sigma->0) = -382.87504880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7155638E-03 (-0.5158952E-05)
number of electron 183.9999947 magnetization
augmentation part 6.1503507 magnetization
Broyden mixing:
rms(total) = 0.39493E-02 rms(broyden)= 0.39485E-02
rms(prec ) = 0.48609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4517
5.9661 2.1747 2.7948 2.4610 1.3863 1.2362 1.2362 1.1333 1.1333 0.9942
0.9942 0.5079 0.5079 0.7631 0.7631 0.5791 0.7493 0.7493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.72550902
-Hartree energ DENC = -21935.91966097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.99639791
PAW double counting = 19080.94376050 -18936.52466672
entropy T*S EENTRO = 0.04815345
eigenvalues EBANDS = -2135.37079474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85959595 eV
energy without entropy = -382.90774940 energy(sigma->0) = -382.87564710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.2885646E-02 (-0.2094615E-04)
number of electron 183.9999947 magnetization
augmentation part 6.1503471 magnetization
Broyden mixing:
rms(total) = 0.51184E-02 rms(broyden)= 0.51084E-02
rms(prec ) = 0.59313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5854
7.0369 2.8688 3.3545 2.2619 2.2619 1.2907 1.2907 1.1204 1.1204 0.9375
0.9375 0.9598 0.9598 0.7357 0.7357 0.5079 0.5079 0.5896 0.6452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.72550902
-Hartree energ DENC = -21936.44960108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.99527263
PAW double counting = 19085.43955589 -18941.02049416
entropy T*S EENTRO = 0.04715917
eigenvalues EBANDS = -2134.84158867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86248160 eV
energy without entropy = -382.90964077 energy(sigma->0) = -382.87820132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.3771783E-02 (-0.7275089E-04)
number of electron 183.9999947 magnetization
augmentation part 6.1502202 magnetization
Broyden mixing:
rms(total) = 0.46134E-02 rms(broyden)= 0.45988E-02
rms(prec ) = 0.48381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5462
7.0875 3.0226 3.3842 2.2850 2.2850 1.2956 1.2956 1.0677 1.0677 0.9238
0.9238 0.7999 0.7999 0.8739 0.8739 0.7964 0.5079 0.5079 0.5930 0.5325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.72550902
-Hartree energ DENC = -21937.15362250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.98863674
PAW double counting = 19088.83593822 -18944.41616534
entropy T*S EENTRO = 0.04485874
eigenvalues EBANDS = -2134.13311386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86625338 eV
energy without entropy = -382.91111212 energy(sigma->0) = -382.88120629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5302078E-03 (-0.3164819E-04)
number of electron 183.9999947 magnetization
augmentation part 6.1500932 magnetization
Broyden mixing:
rms(total) = 0.57532E-02 rms(broyden)= 0.57511E-02
rms(prec ) = 0.59125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4829
7.1053 3.0687 3.3709 2.2844 2.2844 1.2915 1.2915 1.0672 1.0672 0.9352
0.9352 0.8014 0.8014 0.8401 0.8401 0.8307 0.5876 0.5080 0.5080 0.4322
0.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.72550902
-Hartree energ DENC = -21937.22293134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.98862210
PAW double counting = 19088.54196845 -18944.12227658
entropy T*S EENTRO = 0.04427496
eigenvalues EBANDS = -2134.06365579
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86678359 eV
energy without entropy = -382.91105855 energy(sigma->0) = -382.88154191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.3429809E-04 (-0.2155452E-05)
number of electron 183.9999947 magnetization
augmentation part 6.1501160 magnetization
Broyden mixing:
rms(total) = 0.60000E-02 rms(broyden)= 0.59998E-02
rms(prec ) = 0.61520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4621
7.1452 2.9474 3.4719 2.3422 2.3422 0.6942 1.2363 1.2363 1.1420 1.1420
0.9479 0.9479 0.9659 0.7751 0.7751 0.7601 0.7601 0.5942 0.5085 0.5085
0.4618 0.4618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.72550902
-Hartree energ DENC = -21937.23862738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.98870999
PAW double counting = 19088.36882766 -18943.94911860
entropy T*S EENTRO = 0.04414151
eigenvalues EBANDS = -2134.04796568
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86681788 eV
energy without entropy = -382.91095939 energy(sigma->0) = -382.88153172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.1207676E-04 (-0.4616823E-06)
number of electron 183.9999947 magnetization
augmentation part 6.1500943 magnetization
Broyden mixing:
rms(total) = 0.69631E-02 rms(broyden)= 0.69629E-02
rms(prec ) = 0.71243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5654
7.3802 3.4404 3.5395 2.1453 2.1453 1.7922 1.7922 1.3577 1.3577 1.2517
1.2517 0.9654 0.9654 0.9230 0.9230 0.7911 0.7911 0.5794 0.5078 0.5078
0.5601 0.5601 0.4764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.72550902
-Hartree energ DENC = -21937.23686144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.98847849
PAW double counting = 19088.86122480 -18944.44150871
entropy T*S EENTRO = 0.04438683
eigenvalues EBANDS = -2134.04974039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86680581 eV
energy without entropy = -382.91119264 energy(sigma->0) = -382.88160142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2518903E-02 (-0.4746143E-04)
number of electron 183.9999947 magnetization
augmentation part 6.1501393 magnetization
Broyden mixing:
rms(total) = 0.31259E-02 rms(broyden)= 0.30967E-02
rms(prec ) = 0.33537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5665
7.6762 3.4988 3.6360 2.2986 2.2986 2.0781 2.0781 1.2752 1.2752 1.1437
1.1437 0.9727 0.9727 0.8761 0.8761 0.8022 0.8022 0.7574 0.5344 0.5344
0.5077 0.5077 0.5772 0.4738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.72550902
-Hartree energ DENC = -21937.53144599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.98562096
PAW double counting = 19085.86973158 -18941.45056687
entropy T*S EENTRO = 0.04184421
eigenvalues EBANDS = -2133.75172323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86932471 eV
energy without entropy = -382.91116892 energy(sigma->0) = -382.88327278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3375867E-03 (-0.4227474E-04)
number of electron 183.9999947 magnetization
augmentation part 6.1500517 magnetization
Broyden mixing:
rms(total) = 0.31540E-02 rms(broyden)= 0.31524E-02
rms(prec ) = 0.33080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5068
7.6629 3.5089 3.6422 2.3129 2.3129 2.0586 2.0586 1.2630 1.2630 1.1423
1.1423 0.9708 0.9708 0.8888 0.8888 0.7999 0.7999 0.7546 0.5779 0.5077
0.5077 0.5289 0.5289 0.4677 0.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.72550902
-Hartree energ DENC = -21937.61629038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.98564425
PAW double counting = 19085.84920440 -18941.42996307
entropy T*S EENTRO = 0.04131046
eigenvalues EBANDS = -2133.66678258
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86966230 eV
energy without entropy = -382.91097276 energy(sigma->0) = -382.88343245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5186786E-05 (-0.3574085E-05)
number of electron 183.9999947 magnetization
augmentation part 6.1500517 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15580.72550902
-Hartree energ DENC = -21937.61436148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.98562919
PAW double counting = 19085.83235664 -18941.41312054
entropy T*S EENTRO = 0.04135646
eigenvalues EBANDS = -2133.66874237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86966748 eV
energy without entropy = -382.91102394 energy(sigma->0) = -382.88345297
--------------------------------------------------------------------------------------------------------
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 -57.5184 2 -57.3547 3 -57.9239 4 -57.6555 5 -57.4808
6 -58.0791 7 -92.9795 8 -93.4689 9 -92.9335 10 -92.6613
11 -92.6828 12 -93.2151 13 -93.6228 14 -93.1575 15 -92.7784
16 -92.8403 17 -79.2947 18 -79.6052 19 -80.3806 20 -80.1958
21 -79.7274 22 -79.8841 23 -80.5689 24 -80.3176 25 -71.8707
26 -72.1517 27 -72.1269 28 -71.9389 29 -72.3806 30 -72.1982
31 -41.6401 32 -41.5445 33 -43.3476 34 -41.1521 35 -41.1057
36 -41.2133 37 -41.7234 38 -41.7588 39 -41.6905 40 -44.7071
41 -44.6457 42 -39.6387 43 -39.6871 44 -39.6946 45 -39.5428
46 -39.6667 47 -39.7650 48 -42.8722 49 -42.8967 50 -42.9879
51 -42.8269 52 -41.8673 53 -41.8080 54 -43.7268 55 -41.5173
56 -41.6296 57 -41.6192 58 -41.8685 59 -41.8930 60 -41.8403
61 -44.8899 62 -44.7758 63 -39.9516 64 -39.8799 65 -39.8085
66 -39.8104 67 -39.7433 68 -39.8554 69 -43.1058 70 -43.1113
71 -42.9334 72 -42.9503
E-fermi : -5.1042 XC(G=0): -1.0551 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1303 2.00000
2 -24.9564 2.00000
3 -24.5735 2.00000
4 -24.4001 2.00000
5 -24.3105 2.00000
6 -23.9842 2.00000
7 -23.7783 2.00000
8 -23.4497 2.00000
9 -20.6730 2.00000
10 -20.5896 2.00000
11 -20.3411 2.00000
12 -20.3134 2.00000
13 -19.5662 2.00000
14 -19.4498 2.00000
15 -17.4095 2.00000
16 -17.1763 2.00000
17 -16.9477 2.00000
18 -16.6396 2.00000
19 -16.5320 2.00000
20 -16.2100 2.00000
21 -13.7857 2.00000
22 -13.5328 2.00000
23 -13.4422 2.00000
24 -13.1464 2.00000
25 -12.7975 2.00000
26 -12.7609 2.00000
27 -12.6215 2.00000
28 -12.4580 2.00000
29 -12.3288 2.00000
30 -12.0327 2.00000
31 -11.7904 2.00000
32 -11.5338 2.00000
33 -11.5092 2.00000
34 -11.3480 2.00000
35 -11.3031 2.00000
36 -11.2218 2.00000
37 -10.6213 2.00000
38 -10.4864 2.00000
39 -10.3540 2.00000
40 -10.1451 2.00000
41 -10.1205 2.00000
42 -9.9296 2.00000
43 -9.8716 2.00000
44 -9.7552 2.00000
45 -9.7355 2.00000
46 -9.6951 2.00000
47 -9.6403 2.00000
48 -9.5309 2.00000
49 -9.4733 2.00000
50 -9.4089 2.00000
51 -9.3465 2.00000
52 -9.2879 2.00000
53 -9.1350 2.00000
54 -9.0375 2.00000
55 -9.0109 2.00000
56 -8.9060 2.00000
57 -8.8432 2.00000
58 -8.7195 2.00000
59 -8.6235 2.00000
60 -8.5756 2.00000
61 -8.5081 2.00000
62 -8.3795 2.00000
63 -8.2240 2.00000
64 -8.2063 2.00000
65 -8.1248 2.00000
66 -7.9978 2.00000
67 -7.9350 2.00000
68 -7.8355 2.00000
69 -7.8141 2.00000
70 -7.7372 2.00000
71 -7.5591 2.00000
72 -7.5209 2.00000
73 -7.4077 2.00000
74 -7.3089 2.00000
75 -7.2493 2.00000
76 -7.1255 2.00000
77 -7.0046 2.00000
78 -6.9630 2.00000
79 -6.9424 2.00000
80 -6.8675 2.00000
81 -6.7662 2.00000
82 -6.7122 2.00000
83 -6.6426 2.00000
84 -6.4620 2.00000
85 -6.1234 2.00000
86 -6.0794 2.00000
87 -5.8537 2.00000
88 -5.7771 2.00002
89 -5.5353 2.00938
90 -5.3467 2.07087
91 -5.2833 2.02131
92 -5.2383 1.89842
93 -0.8466 -0.00000
94 -0.7142 -0.00000
95 -0.4293 -0.00000
96 -0.2405 -0.00000
97 -0.1724 -0.00000
98 -0.1108 -0.00000
99 0.0012 -0.00000
100 0.0356 -0.00000
101 0.1870 -0.00000
102 0.2348 0.00000
103 0.2617 0.00000
104 0.3406 0.00000
105 0.3755 0.00000
106 0.4241 0.00000
107 0.4925 0.00000
108 0.5375 0.00000
109 0.5922 0.00000
110 0.6101 0.00000
111 0.6320 0.00000
112 0.6525 0.00000
113 0.7083 0.00000
114 0.7235 0.00000
115 0.7510 0.00000
116 0.7656 0.00000
117 0.7891 0.00000
118 0.8280 0.00000
119 0.8367 0.00000
120 0.8837 0.00000
121 0.8911 0.00000
122 0.9107 0.00000
123 0.9804 0.00000
124 1.0037 0.00000
125 1.0381 0.00000
126 1.0531 0.00000
127 1.0931 0.00000
128 1.1162 0.00000
129 1.1197 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
10.176 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.531 17.992 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.313 0.001 -0.003 8.439 -0.003 0.005
0.003 0.004 0.001 -4.310 0.001 -0.003 8.435 -0.002
-0.001 -0.002 -0.003 0.001 -4.306 0.005 -0.002 8.428
-0.004 -0.006 8.439 -0.003 0.005 -18.649 0.005 -0.010
-0.010 -0.014 -0.003 8.435 -0.002 0.005 -18.640 0.003
0.004 0.005 0.005 -0.002 8.428 -0.010 0.003 -18.627
total augmentation occupancy for first ion, spin component: 1
7.243 -3.068 0.099 0.203 -0.037 0.015 0.031 -0.006
-3.068 1.327 -0.075 -0.160 0.036 -0.008 -0.018 0.004
0.099 -0.075 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.005 0.001 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -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 4745.88642 4846.32164 5988.50483 732.69774 -488.50006 1164.48871
Hartree 6699.46513 6968.99989 8269.15612 640.66258 -414.38427 1125.49973
E(xc) -724.35613 -724.91707 -724.67222 0.19701 -0.30141 0.00228
Local -13434.10431-13803.98217-16228.76234 -1368.31452 881.43482 -2294.33382
n-local -66.54564 -61.45797 -63.86656 -0.57756 -0.16925 -2.08445
augment 10.87501 10.06115 10.00427 -0.31392 1.42848 0.03432
Kinetic 2751.83692 2743.65771 2726.84241 -1.67416 21.08636 9.12090
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1798420 -8.5540637 -10.0307358 2.6771667 0.5946629 2.7276737
in kB -0.7440942 -1.5227919 -1.7856686 0.4765884 0.1058617 0.4855797
external PRESSURE = -1.3508516 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.656E+02 0.184E+03 0.286E+02 -.653E+02 -.181E+03 -.283E+02 -.322E+00 -.307E+01 -.273E+00 0.429E-02 0.282E-02 0.155E-02
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-.386E+02 -.909E+02 -.714E+02 0.389E+02 0.970E+02 0.772E+02 -.319E+00 -.604E+01 -.574E+01 -.194E-03 -.616E-03 -.436E-03
-.496E+02 0.156E+02 0.526E+02 0.503E+02 -.158E+02 -.556E+02 -.719E+00 0.141E+00 0.300E+01 -.273E-03 0.845E-03 -.106E-02
-.744E+02 0.263E+02 -.192E+02 0.769E+02 -.272E+02 0.210E+02 -.245E+01 0.822E+00 -.172E+01 0.253E-02 0.620E-03 -.164E-02
0.351E+02 0.483E+02 0.184E+01 -.377E+02 -.496E+02 -.850E+00 0.263E+01 0.134E+01 -.980E+00 -.749E-03 0.184E-03 -.602E-03
0.428E+01 0.370E+01 0.556E+02 -.483E+01 -.189E+01 -.581E+02 0.547E+00 -.179E+01 0.250E+01 -.680E-03 0.259E-03 -.648E-04
0.293E+02 0.332E+00 -.333E+02 -.315E+02 0.166E+01 0.336E+02 0.233E+01 -.202E+01 -.210E+00 -.784E-02 0.316E-02 -.273E-02
0.154E+02 0.606E+02 -.261E+02 -.165E+02 -.634E+02 0.265E+02 0.112E+01 0.286E+01 -.375E+00 -.509E-02 -.435E-02 -.166E-02
-.312E+02 -.573E+02 -.572E+02 0.325E+02 0.643E+02 0.589E+02 -.127E+01 -.693E+01 -.170E+01 0.394E-02 0.177E-01 0.582E-02
-.785E+02 0.584E+02 -.462E+02 0.843E+02 -.627E+02 0.478E+02 -.572E+01 0.420E+01 -.153E+01 0.149E-01 -.903E-02 0.539E-02
-.720E+02 0.126E+02 0.655E+02 0.771E+02 -.111E+02 -.702E+02 -.513E+01 -.154E+01 0.476E+01 -.330E-02 0.235E-03 0.171E-02
-.366E+02 0.845E+02 -.325E+02 0.385E+02 -.898E+02 0.368E+02 -.194E+01 0.537E+01 -.430E+01 -.217E-02 0.255E-02 -.186E-02
-----------------------------------------------------------------------------------------------
0.352E+02 -.537E+02 -.338E+02 0.426E-13 -.156E-12 -.377E-12 -.352E+02 0.537E+02 0.339E+02 -.401E-01 0.278E-01 -.635E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.71390 10.50563 5.10181 -0.016688 0.005293 -0.002865
8.27365 7.90234 4.37015 -0.000070 -0.002593 0.001309
4.36720 9.08085 3.62088 -0.000774 0.003431 -0.003136
19.15588 12.83531 7.08813 0.076289 -0.121127 -0.057633
16.35926 11.70450 7.26025 0.497456 -0.112192 -0.124883
17.59430 15.55086 7.08530 -0.001970 0.000723 0.004527
8.33266 9.76695 4.47564 -0.054055 -0.024215 -0.035608
5.31412 10.67508 3.88763 -0.008742 0.009770 -0.002766
11.06847 10.75530 5.60989 -0.057528 -0.129435 0.032648
13.68572 9.44613 5.56339 -0.418400 -0.675683 -0.336936
11.49579 8.39540 7.49305 -0.002533 0.071797 -0.038619
18.00044 11.56126 6.39980 -0.175350 -0.024905 0.412389
19.02715 14.55216 6.41085 0.102792 0.037241 0.019459
18.81976 8.47349 6.31362 0.010699 -0.034823 -0.022445
16.87069 6.45241 5.25908 0.046702 -0.123781 -0.017534
16.71996 7.36844 8.18802 -0.112803 0.005810 -0.161807
8.70925 10.42615 3.00694 -0.001709 -0.010167 -0.010469
9.52379 10.17562 5.54111 -0.062199 0.072569 0.033345
6.04854 11.19522 2.47412 -0.003788 0.008706 0.003690
4.25232 11.89670 4.29189 -0.003699 -0.006654 0.003309
17.81685 11.70735 4.75925 -0.049975 -0.015968 0.106566
18.51343 10.03191 6.72863 0.126131 0.180655 0.007818
18.89388 14.32633 4.75658 0.005649 0.004776 -0.015324
20.45146 15.37784 6.64799 0.049729 0.112212 -0.048837
12.07847 9.47497 6.24520 0.238353 0.026323 -0.247152
10.63035 9.16578 8.76811 0.001188 -0.084621 0.011957
14.13661 11.09272 5.49858 -0.467097 0.362111 0.662837
17.45620 7.43792 6.58822 0.028271 0.042185 0.134647
17.78115 7.74565 9.48662 0.020572 -0.018528 0.011672
17.92028 5.19853 4.69806 -0.021321 0.024510 0.002228
6.36615 9.93331 5.97920 0.000185 0.001053 -0.002562
6.94990 11.52222 5.46459 0.000562 -0.004928 -0.005975
7.94415 10.82986 2.54647 -0.006939 0.002107 -0.007637
8.11873 7.44210 5.35760 -0.002384 -0.001598 0.001499
9.22505 7.52115 3.96870 -0.001385 0.000368 0.002212
7.47035 7.56040 3.69966 0.000352 0.001560 0.000810
3.57159 9.20497 2.87024 0.000473 0.001055 -0.001182
3.90127 8.72650 4.55396 -0.001502 0.002918 -0.000853
5.03923 8.28452 3.26703 -0.002317 -0.004749 -0.001468
5.49281 11.65455 1.82498 -0.005414 0.002602 0.001717
3.40120 11.64928 4.68347 -0.000219 -0.010240 0.003975
11.55821 11.14626 4.26442 -0.064752 -0.002123 -0.048805
11.04444 11.92565 6.53267 0.005677 0.039633 0.008911
14.46320 8.45173 6.39083 -0.045586 0.241230 -0.149529
13.80419 9.04962 4.11844 -0.153213 -0.195773 0.130107
10.55909 7.41777 6.88248 -0.079049 -0.109976 0.029957
12.69182 7.72187 8.07065 -0.002593 -0.019821 0.016090
9.68288 9.49254 8.59974 -0.044294 0.029555 0.014146
11.11295 9.77208 9.42563 0.002632 0.034783 0.031081
14.97826 11.32402 5.00016 0.483988 0.216714 -0.614358
14.21174 11.53119 6.42250 -0.239010 0.022308 -0.322899
18.97092 12.83786 8.17436 0.154298 0.038661 0.035131
20.16580 12.45135 6.90425 0.358604 0.146070 0.078918
18.19359 12.53889 4.40153 -0.041060 0.046597 -0.010088
16.29119 11.50515 8.33159 0.326568 0.222912 0.241590
15.90538 10.84153 6.78756 -0.566070 -0.251350 0.014713
15.82623 12.62187 6.98182 -0.077706 -0.012284 0.110439
17.57163 16.55994 6.64444 0.005209 -0.011497 -0.001532
17.65506 15.66331 8.17935 0.011050 -0.005924 -0.004027
16.63101 15.07056 6.85811 -0.002161 -0.009195 -0.005707
19.13148 15.07524 4.18798 -0.002019 0.014621 -0.040052
20.45969 16.07489 7.31971 0.017963 0.059514 0.023660
19.16206 8.38063 4.86315 0.013514 -0.026080 -0.026566
19.99343 8.07457 7.13782 0.042504 -0.046968 0.018206
15.61797 5.81303 5.75216 -0.004306 0.000454 0.010318
16.62472 7.31068 4.06847 -0.003702 0.027157 -0.016898
15.61015 8.35957 8.29734 0.060392 -0.023901 0.068129
16.19949 5.98185 8.36071 0.017339 -0.009920 0.023607
17.96911 8.71694 9.71427 0.015621 0.052114 0.037506
18.58744 7.16449 9.68902 0.107878 -0.048429 0.044677
18.65911 5.42110 4.03444 -0.015922 -0.008848 0.016706
18.20615 4.44223 5.31682 -0.008336 0.016196 -0.026357
-----------------------------------------------------------------------------------
total drift: -0.012416 -0.002672 -0.027035
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.8696674844 eV
energy without entropy= -382.9110239416 energy(sigma->0) = -382.88345297
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.504 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.674 1.510 0.014 2.197
5 0.675 1.528 0.018 2.222
6 0.671 1.504 0.017 2.193
7 0.667 0.961 0.335 1.964
8 0.672 0.958 0.317 1.948
9 0.679 0.961 0.266 1.907
10 0.682 0.992 0.241 1.916
11 0.680 0.986 0.238 1.904
12 0.667 0.972 0.344 1.984
13 0.673 0.964 0.321 1.958
14 0.674 0.969 0.277 1.919
15 0.679 0.980 0.236 1.896
16 0.681 0.981 0.236 1.898
17 1.244 2.950 0.010 4.204
18 1.236 2.972 0.005 4.214
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.947 0.010 4.201
22 1.234 2.981 0.004 4.219
23 1.242 2.953 0.010 4.205
24 1.245 2.946 0.011 4.202
25 0.974 2.196 0.006 3.176
26 0.963 2.237 0.014 3.214
27 0.979 2.234 0.016 3.229
28 0.974 2.196 0.006 3.176
29 0.963 2.242 0.014 3.219
30 0.963 2.233 0.014 3.210
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 0.151 0.001 0.000 0.151
46 0.153 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.166
50 0.164 0.004 0.000 0.169
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.160 0.002 0.000 0.162
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.165
56 0.166 0.003 0.000 0.168
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.166
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 33.14 55.86 3.06 92.06
total amount of memory used by VASP MPI-rank0 563044. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8012. 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): 715.200
User time (sec): 645.896
System time (sec): 69.304
Elapsed time (sec): 718.108
Maximum memory used (kb): 1306672.
Average memory used (kb): N/A
Minor page faults: 417533
Major page faults: 0
Voluntary context switches: 12667