./iterations/neb0_image03_iter73_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
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 2024.09.20 00:31:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
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 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
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 F 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
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 = 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
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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.104 0.537 0.308- 44 1.68 9 2.36 5 2.36 26 2.36
7 0.851 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.331 0.657 0.529- 76 1.60 78 1.62 43 1.63 74 1.68
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.102 0.542 0.825- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.37 1 2.38
20 0.099 0.465 0.694- 15 2.38 18 2.38 38 2.38 17 2.40
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.540 0.435- 43 1.64 27 2.36 6 2.36 38 2.38
27 0.606 0.538 0.309- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.459 0.194- 25 2.34 28 2.36 7 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.599 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.39
38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.63 74 1.68
43 0.354 0.593 0.522- 11 1.63 26 1.64
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.048- 62 1.01 36 1.68
48 0.125 0.599 0.754- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.593 0.528- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.594 0.594 0.743- 42 1.63 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.026 0.622 0.736- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.938 0.622 0.518- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.684 0.175 0.655- 58 1.01
73 0.438 0.726 0.650- 74 1.07
74 0.448 0.683 0.645- 73 1.07 11 1.68 42 1.68
75 0.797 0.675 0.718- 42 1.61
76 0.367 0.680 0.393- 11 1.60
77 0.561 0.679 0.880- 42 1.60
78 0.124 0.668 0.546- 11 1.62
79 0.457 0.786 0.636- 80 1.72
80 0.581 0.765 0.514- 79 1.72
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 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 : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848439840 0.307302360 0.063113090
0.848713430 0.385243720 0.444905970
0.098430600 0.307137210 0.193167560
0.098449170 0.383323020 0.318135430
0.855892450 0.540897560 0.436838710
0.103673070 0.537489530 0.307720910
0.850502320 0.458904960 0.064607650
0.845271990 0.229368030 0.442152830
0.099670290 0.458436250 0.193127990
0.095167850 0.228641630 0.314023840
0.331105920 0.657203410 0.528751350
0.849005820 0.307751930 0.564633990
0.849477980 0.383863380 0.939089340
0.099047000 0.308353460 0.693794150
0.099458160 0.386522750 0.812340360
0.851243490 0.537825410 0.949145750
0.102378390 0.541532870 0.824936620
0.849960220 0.463944360 0.562919990
0.845225320 0.228592430 0.942605040
0.099044470 0.465385480 0.693635760
0.095343490 0.229513180 0.814770020
0.348389480 0.307084230 0.063092650
0.348975130 0.385367700 0.444328420
0.598362300 0.307313990 0.193229780
0.599299710 0.383632510 0.317891060
0.354116940 0.540122180 0.434701320
0.606007420 0.538409200 0.309129780
0.350842800 0.457996970 0.067173000
0.345230190 0.229343200 0.442000370
0.601938920 0.459064630 0.193759230
0.595261090 0.228727080 0.314021850
0.348671510 0.307802940 0.564258040
0.349232870 0.383654220 0.939411950
0.598686030 0.307917920 0.693410610
0.599260070 0.385773680 0.812535410
0.350902680 0.536573170 0.952275330
0.598758070 0.539691640 0.824202940
0.348980650 0.463913310 0.563281020
0.345188930 0.228480330 0.942706400
0.599584710 0.464129430 0.692745060
0.595142090 0.229270610 0.814756420
0.596514130 0.658732460 0.743182460
0.354456580 0.593168490 0.522110810
0.110715920 0.589771640 0.211881670
0.334229480 0.178044100 0.541148340
0.083988330 0.176915420 0.216068450
0.363204560 0.588792790 0.047823340
0.125092090 0.598806830 0.754165950
0.334095820 0.176887690 0.041027250
0.084291170 0.178608700 0.714536720
0.853846540 0.593302020 0.527705820
0.614465460 0.590163560 0.212178820
0.834111600 0.178080750 0.541334390
0.584268310 0.177011410 0.216017900
0.861735090 0.590107160 0.044887530
0.593559420 0.594391450 0.743322910
0.834160630 0.176980460 0.040896190
0.584234330 0.178286090 0.714740280
0.011032590 0.593441290 0.151321830
0.933344990 0.174772120 0.601513160
0.182909320 0.173357440 0.155869830
0.262322890 0.593869340 0.106470700
0.026140800 0.622202830 0.736256890
0.933050350 0.173447510 0.101143510
0.183666880 0.175055760 0.654535010
0.937759620 0.622421780 0.517902760
0.513210260 0.594109970 0.153003950
0.433477380 0.174559440 0.601228600
0.683145590 0.173516760 0.155747310
0.761560780 0.594344570 0.104819400
0.433044570 0.173444970 0.101254790
0.683545670 0.174907750 0.654623770
0.438279220 0.725514460 0.650057680
0.447654580 0.683353450 0.644695850
0.796915970 0.674842470 0.717889470
0.366978030 0.679610570 0.393262820
0.560639420 0.679361860 0.880359480
0.123637430 0.667967930 0.546052710
0.457388830 0.786246080 0.636256100
0.581035100 0.764533070 0.513629890
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
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 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. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 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= -0.134E-26a.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 = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 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 = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
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 41
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 : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84843984 0.30730236 0.06311309
0.84871343 0.38524372 0.44490597
0.09843060 0.30713721 0.19316756
0.09844917 0.38332302 0.31813543
0.85589245 0.54089756 0.43683871
0.10367307 0.53748953 0.30772091
0.85050232 0.45890496 0.06460765
0.84527199 0.22936803 0.44215283
0.09967029 0.45843625 0.19312799
0.09516785 0.22864163 0.31402384
0.33110592 0.65720341 0.52875135
0.84900582 0.30775193 0.56463399
0.84947798 0.38386338 0.93908934
0.09904700 0.30835346 0.69379415
0.09945816 0.38652275 0.81234036
0.85124349 0.53782541 0.94914575
0.10237839 0.54153287 0.82493662
0.84996022 0.46394436 0.56291999
0.84522532 0.22859243 0.94260504
0.09904447 0.46538548 0.69363576
0.09534349 0.22951318 0.81477002
0.34838948 0.30708423 0.06309265
0.34897513 0.38536770 0.44432842
0.59836230 0.30731399 0.19322978
0.59929971 0.38363251 0.31789106
0.35411694 0.54012218 0.43470132
0.60600742 0.53840920 0.30912978
0.35084280 0.45799697 0.06717300
0.34523019 0.22934320 0.44200037
0.60193892 0.45906463 0.19375923
0.59526109 0.22872708 0.31402185
0.34867151 0.30780294 0.56425804
0.34923287 0.38365422 0.93941195
0.59868603 0.30791792 0.69341061
0.59926007 0.38577368 0.81253541
0.35090268 0.53657317 0.95227533
0.59875807 0.53969164 0.82420294
0.34898065 0.46391331 0.56328102
0.34518893 0.22848033 0.94270640
0.59958471 0.46412943 0.69274506
0.59514209 0.22927061 0.81475642
0.59651413 0.65873246 0.74318246
0.35445658 0.59316849 0.52211081
0.11071592 0.58977164 0.21188167
0.33422948 0.17804410 0.54114834
0.08398833 0.17691542 0.21606845
0.36320456 0.58879279 0.04782334
0.12509209 0.59880683 0.75416595
0.33409582 0.17688769 0.04102725
0.08429117 0.17860870 0.71453672
0.85384654 0.59330202 0.52770582
0.61446546 0.59016356 0.21217882
0.83411160 0.17808075 0.54133439
0.58426831 0.17701141 0.21601790
0.86173509 0.59010716 0.04488753
0.59355942 0.59439145 0.74332291
0.83416063 0.17698046 0.04089619
0.58423433 0.17828609 0.71474028
0.01103259 0.59344129 0.15132183
0.93334499 0.17477212 0.60151316
0.18290932 0.17335744 0.15586983
0.26232289 0.59386934 0.10647070
0.02614080 0.62220283 0.73625689
0.93305035 0.17344751 0.10114351
0.18366688 0.17505576 0.65453501
0.93775962 0.62242178 0.51790276
0.51321026 0.59410997 0.15300395
0.43347738 0.17455944 0.60122860
0.68314559 0.17351676 0.15574731
0.76156078 0.59434457 0.10481940
0.43304457 0.17344497 0.10125479
0.68354567 0.17490775 0.65462377
0.43827922 0.72551446 0.65005768
0.44765458 0.68335345 0.64469585
0.79691597 0.67484247 0.71788947
0.36697803 0.67961057 0.39326282
0.56063942 0.67936186 0.88035948
0.12363743 0.66796793 0.54605271
0.45738883 0.78624608 0.63625610
0.58103510 0.76453307 0.51362989
position of ions in cartesian coordinates (Angst):
6.50167934 7.78280103 0.68397297
6.50377589 9.75675950 4.82156167
0.75428353 7.77861841 2.09340707
0.75442583 9.70811547 3.44771637
6.55878943 13.69887978 4.73413468
0.79445710 13.61256733 3.33485151
6.51748433 11.62231880 0.70016990
6.47740379 5.80902060 4.79172518
0.76378340 11.61044815 2.09297824
0.72928075 5.79062365 3.40315800
2.53729778 16.64446500 5.73021586
6.50601650 7.79418693 6.11908535
6.50963471 9.72180073 10.17715534
0.75900707 7.80942140 7.51882759
0.76215783 9.78915247 8.80354369
6.52316399 13.62107390 10.28613927
0.78453584 13.71496977 8.94005263
6.51333016 11.74994765 6.10051029
6.47704615 5.78937760 10.21525590
0.75898768 11.78644574 7.51711108
0.73062670 5.81269670 8.82987455
2.66974342 7.77727663 0.68375145
2.67423132 9.75989944 4.81530261
4.58531014 7.78309557 2.09408137
4.59249361 9.71595367 3.44506807
2.71363352 13.67924236 4.71097123
4.64389546 13.63585908 3.35011980
2.68854346 11.59932286 0.72797127
2.64553347 5.80839175 4.79007293
4.61271814 11.62636263 2.09981915
4.56154526 5.79278777 3.40313643
2.67190465 7.79547882 6.11501109
2.67620641 9.71650351 10.18065155
4.58779092 7.79839083 7.51467107
4.59218984 9.77018137 8.80565750
2.68900233 13.58935942 10.32005534
4.58834297 13.66833841 8.93210155
2.67427362 11.74916127 6.10442287
2.64521729 5.78653853 10.21635436
4.59467759 11.75463477 7.50745833
4.56063335 5.80655332 8.82972716
4.57114743 16.68319003 8.05406155
2.71623622 15.02270381 5.65825060
0.84842717 14.93667451 2.29621675
2.56123393 4.50918049 5.86456526
0.64361097 4.48059531 2.34158997
2.78327286 14.91188396 0.51827397
0.95859319 15.16550154 8.17309248
2.56020968 4.47989301 0.44462298
0.64593166 4.52347966 7.74362021
6.54311142 15.02608562 5.71888517
4.70871027 14.94660035 2.29943704
6.39188060 4.51010869 5.86658153
4.47730649 4.48302637 2.34104215
6.60356217 14.94517196 0.48645783
4.54850519 15.05367674 8.05558364
6.39225632 4.48224253 0.44320264
4.47704609 4.51530917 7.74582625
0.08454384 15.02961280 1.63991402
7.15231599 4.42631367 6.51875451
1.40165241 4.39048520 1.68920187
2.01020654 15.04045368 1.15385066
0.20031956 15.75803331 7.97900734
7.15005814 4.39276633 1.09611852
1.40745767 4.43349719 7.09336608
7.18614574 15.76357848 5.61264686
3.93278154 15.04654792 1.65814359
3.32178051 4.42092729 6.51567066
5.23501297 4.39452017 1.68787409
5.83591641 15.05248945 1.13595509
3.31846384 4.39270200 1.09732449
5.23807882 4.42974866 7.09432800
3.35857749 18.37452432 7.04484409
3.43042181 17.30674615 6.98673655
6.10684677 17.09119536 7.77995484
2.81218934 17.21195322 4.26189143
4.29623594 17.20565434 9.54068458
0.94744599 16.91708939 5.91771519
3.50501634 19.91262547 6.89527278
4.45253007 19.36271744 5.56634066
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2359
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2098430E+04 (-0.1159927E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -36676.26101346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75659935
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01124077
eigenvalues EBANDS = -528.08566687
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.43026542 eV
energy without entropy = 2098.41902465 energy(sigma->0) = 2098.42651850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2237129E+04 (-0.2146298E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -36676.26101346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75659935
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00430012
eigenvalues EBANDS = -2765.20814360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.69915196 eV
energy without entropy = -138.70345208 energy(sigma->0) = -138.70058534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3246193E+03 (-0.3193061E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -36676.26101346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75659935
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03188484
eigenvalues EBANDS = -3089.79124775
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.31844107 eV
energy without entropy = -463.28655623 energy(sigma->0) = -463.30781279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1319370E+02 (-0.1314724E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -36676.26101346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75659935
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03004341
eigenvalues EBANDS = -3102.98678479
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.51213669 eV
energy without entropy = -476.48209327 energy(sigma->0) = -476.50212222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4582668E+00 (-0.4580550E+00)
number of electron 325.9999877 magnetization
augmentation part 12.3333644 magnetization
Broyden mixing:
rms(total) = 0.43305E+01 rms(broyden)= 0.43275E+01
rms(prec ) = 0.45330E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -36676.26101346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75659935
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03000156
eigenvalues EBANDS = -3103.44509345
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.97040349 eV
energy without entropy = -476.94040193 energy(sigma->0) = -476.96040297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2273826E+02 (-0.1488750E+02)
number of electron 325.9999936 magnetization
augmentation part 7.8896111 magnetization
Broyden mixing:
rms(total) = 0.41668E+01 rms(broyden)= 0.41647E+01
rms(prec ) = 0.45707E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5303
0.5303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -37067.54447112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.91719476
PAW double counting = 19959.87792020 -19291.42216896
entropy T*S EENTRO = 0.01915077
eigenvalues EBANDS = -2709.88339769
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.23214508 eV
energy without entropy = -454.25129585 energy(sigma->0) = -454.23852867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.8960714E+00 (-0.3829186E+01)
number of electron 325.9999897 magnetization
augmentation part 9.6065691 magnetization
Broyden mixing:
rms(total) = 0.21847E+01 rms(broyden)= 0.21817E+01
rms(prec ) = 0.23228E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7599
1.1604 0.3595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -37101.08126552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.44646187
PAW double counting = 23510.55903351 -22840.15637044
entropy T*S EENTRO = -0.02063339
eigenvalues EBANDS = -2675.88692667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.33607370 eV
energy without entropy = -453.31544030 energy(sigma->0) = -453.32919590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6665232E+01 (-0.9778007E+00)
number of electron 325.9999900 magnetization
augmentation part 9.6533046 magnetization
Broyden mixing:
rms(total) = 0.13609E+01 rms(broyden)= 0.13607E+01
rms(prec ) = 0.14976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1083
0.4013 0.9464 1.9772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -37149.78269193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.28127547
PAW double counting = 29063.45100513 -28394.01039201
entropy T*S EENTRO = -0.01285431
eigenvalues EBANDS = -2624.40081110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.67084181 eV
energy without entropy = -446.65798749 energy(sigma->0) = -446.66655704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.6744354E+00 (-0.3023214E+01)
number of electron 325.9999917 magnetization
augmentation part 8.8234653 magnetization
Broyden mixing:
rms(total) = 0.12030E+01 rms(broyden)= 0.11932E+01
rms(prec ) = 0.12553E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8882
1.9551 0.9646 0.3840 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -37176.58609295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.59563116
PAW double counting = 34787.56781647 -34119.28265222
entropy T*S EENTRO = 0.04047112
eigenvalues EBANDS = -2603.48407771
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.34527719 eV
energy without entropy = -447.38574830 energy(sigma->0) = -447.35876756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.8272906E+00 (-0.3304317E+00)
number of electron 325.9999919 magnetization
augmentation part 8.7978817 magnetization
Broyden mixing:
rms(total) = 0.10917E+01 rms(broyden)= 0.10912E+01
rms(prec ) = 0.11490E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8678
1.8788 0.9612 0.4026 0.5481 0.5481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -37177.26033692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.60554815
PAW double counting = 34883.64156842 -34215.09131431
entropy T*S EENTRO = 0.02659219
eigenvalues EBANDS = -2602.24367109
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.51798662 eV
energy without entropy = -446.54457881 energy(sigma->0) = -446.52685068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.8911642E+00 (-0.5779100E-01)
number of electron 325.9999915 magnetization
augmentation part 8.8849074 magnetization
Broyden mixing:
rms(total) = 0.88886E+00 rms(broyden)= 0.88848E+00
rms(prec ) = 0.93674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9701
1.6358 1.2361 1.2361 0.8855 0.4048 0.4221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -37176.32801789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.29240581
PAW double counting = 34460.66355894 -33791.72040899
entropy T*S EENTRO = 0.02614546
eigenvalues EBANDS = -2602.36413269
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.62682241 eV
energy without entropy = -445.65296787 energy(sigma->0) = -445.63553756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1360396E+01 (-0.2063594E+00)
number of electron 325.9999906 magnetization
augmentation part 9.4017480 magnetization
Broyden mixing:
rms(total) = 0.59178E+00 rms(broyden)= 0.58362E+00
rms(prec ) = 0.64558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9929
2.2869 0.9070 0.9070 1.0153 1.0153 0.4094 0.4094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -37181.68596815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.72211685
PAW double counting = 33625.82915245 -32956.13681091
entropy T*S EENTRO = -0.07915768
eigenvalues EBANDS = -2595.71938557
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26642606 eV
energy without entropy = -444.18726838 energy(sigma->0) = -444.24004017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1224548E+00 (-0.3170520E+00)
number of electron 325.9999919 magnetization
augmentation part 8.9581163 magnetization
Broyden mixing:
rms(total) = 0.47026E+00 rms(broyden)= 0.46249E+00
rms(prec ) = 0.51342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9005
2.3434 0.9444 0.9444 0.9422 0.9422 0.4240 0.4240 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -37185.46963838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95653345
PAW double counting = 34625.50706796 -33955.94576423
entropy T*S EENTRO = 0.02063990
eigenvalues EBANDS = -2593.26134652
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38888086 eV
energy without entropy = -444.40952077 energy(sigma->0) = -444.39576083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1548163E+00 (-0.1446371E-01)
number of electron 325.9999917 magnetization
augmentation part 9.0275857 magnetization
Broyden mixing:
rms(total) = 0.26615E+00 rms(broyden)= 0.26613E+00
rms(prec ) = 0.29545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9053
2.3273 1.1950 1.1950 0.9651 0.5706 0.5706 0.5316 0.3962 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -37187.65246483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95960835
PAW double counting = 34612.71394206 -33943.12867776
entropy T*S EENTRO = -0.02428965
eigenvalues EBANDS = -2590.90580970
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23406458 eV
energy without entropy = -444.20977493 energy(sigma->0) = -444.22596803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2827012E-01 (-0.9607355E-02)
number of electron 325.9999915 magnetization
augmentation part 9.1033546 magnetization
Broyden mixing:
rms(total) = 0.13703E+00 rms(broyden)= 0.13614E+00
rms(prec ) = 0.14854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0310
2.3540 1.5973 1.5973 1.0435 1.0435 0.6870 0.6870 0.5330 0.3837 0.3837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -37190.36405680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93770286
PAW double counting = 34653.00257995 -33983.38753201
entropy T*S EENTRO = -0.01996118
eigenvalues EBANDS = -2588.17815423
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20579447 eV
energy without entropy = -444.18583328 energy(sigma->0) = -444.19914074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.4424198E-01 (-0.3220770E-02)
number of electron 325.9999910 magnetization
augmentation part 9.2828675 magnetization
Broyden mixing:
rms(total) = 0.30355E+00 rms(broyden)= 0.30019E+00
rms(prec ) = 0.33169E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0253
2.4958 1.5463 1.5463 1.2038 1.2038 0.8101 0.6204 0.6204 0.4778 0.3980
0.3554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -37198.32207966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08753667
PAW double counting = 34747.42993234 -34077.80224239
entropy T*S EENTRO = -0.06573626
eigenvalues EBANDS = -2580.38107411
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25003645 eV
energy without entropy = -444.18430019 energy(sigma->0) = -444.22812436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2751664E-01 (-0.2101436E-02)
number of electron 325.9999914 magnetization
augmentation part 9.1325481 magnetization
Broyden mixing:
rms(total) = 0.62711E-01 rms(broyden)= 0.57059E-01
rms(prec ) = 0.61685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0082
2.4968 1.5227 1.5227 1.4832 0.9967 0.8340 0.8340 0.6056 0.6056 0.4463
0.4057 0.3454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -37199.96333954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22641960
PAW double counting = 34853.50222306 -34183.91727100
entropy T*S EENTRO = -0.02247592
eigenvalues EBANDS = -2578.85170295
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22251982 eV
energy without entropy = -444.20004389 energy(sigma->0) = -444.21502784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1320407E-01 (-0.5635039E-03)
number of electron 325.9999913 magnetization
augmentation part 9.1573520 magnetization
Broyden mixing:
rms(total) = 0.21929E-01 rms(broyden)= 0.21876E-01
rms(prec ) = 0.23735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0625
2.4857 1.9315 1.9315 1.2101 1.2101 0.9702 0.9702 0.6150 0.6150 0.6667
0.4562 0.4033 0.3471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -37201.09266365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23541276
PAW double counting = 34847.68609305 -34178.09257193
entropy T*S EENTRO = -0.03069157
eigenvalues EBANDS = -2577.74492951
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23572388 eV
energy without entropy = -444.20503232 energy(sigma->0) = -444.22549336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1880826E-02 (-0.2902531E-03)
number of electron 325.9999914 magnetization
augmentation part 9.1418343 magnetization
Broyden mixing:
rms(total) = 0.26889E-01 rms(broyden)= 0.26646E-01
rms(prec ) = 0.29379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0688
2.8313 1.9073 1.5299 1.3109 1.3109 1.0679 1.0679 0.7507 0.7507 0.6166
0.6166 0.4522 0.4039 0.3467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -37202.38230769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28226826
PAW double counting = 34858.32955399 -34188.74971212
entropy T*S EENTRO = -0.02504861
eigenvalues EBANDS = -2576.49598549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23760471 eV
energy without entropy = -444.21255610 energy(sigma->0) = -444.22925517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.7338813E-03 (-0.8880007E-04)
number of electron 325.9999914 magnetization
augmentation part 9.1562098 magnetization
Broyden mixing:
rms(total) = 0.14042E-01 rms(broyden)= 0.13690E-01
rms(prec ) = 0.15747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0766
2.7340 2.2628 1.5197 1.5197 1.1569 1.1569 0.8994 0.8994 0.6149 0.6149
0.8643 0.7032 0.4516 0.4039 0.3466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -37203.84623534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30943965
PAW double counting = 34875.26978220 -34205.69694640
entropy T*S EENTRO = -0.03095650
eigenvalues EBANDS = -2575.04704915
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23833859 eV
energy without entropy = -444.20738209 energy(sigma->0) = -444.22801976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1716929E-02 (-0.6440603E-04)
number of electron 325.9999913 magnetization
augmentation part 9.1691652 magnetization
Broyden mixing:
rms(total) = 0.39481E-01 rms(broyden)= 0.39350E-01
rms(prec ) = 0.43762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1046
2.8189 2.2480 2.2480 1.4258 1.4258 0.9279 0.9279 0.8841 0.8841 0.6200
0.6200 0.7200 0.7200 0.4527 0.4038 0.3467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -37204.17373936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29655943
PAW double counting = 34862.69544190 -34193.12034206
entropy T*S EENTRO = -0.03501242
eigenvalues EBANDS = -2574.70658997
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24005552 eV
energy without entropy = -444.20504310 energy(sigma->0) = -444.22838471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1481443E-03 (-0.6159966E-04)
number of electron 325.9999914 magnetization
augmentation part 9.1496004 magnetization
Broyden mixing:
rms(total) = 0.70825E-02 rms(broyden)= 0.58712E-02
rms(prec ) = 0.67108E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1286
2.9576 2.3457 2.3457 1.3222 1.3222 1.3493 0.9130 0.9130 0.6187 0.6187
0.8671 0.8671 0.7715 0.7715 0.4530 0.4038 0.3467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -37205.15383375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32650352
PAW double counting = 34875.78878873 -34206.22823421
entropy T*S EENTRO = -0.02753030
eigenvalues EBANDS = -2573.74922832
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23990738 eV
energy without entropy = -444.21237708 energy(sigma->0) = -444.23073061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1693933E-02 (-0.3560850E-04)
number of electron 325.9999914 magnetization
augmentation part 9.1497699 magnetization
Broyden mixing:
rms(total) = 0.51380E-02 rms(broyden)= 0.50952E-02
rms(prec ) = 0.57618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0819
2.9242 2.4338 2.4338 1.3332 1.3332 1.2721 0.8935 0.8935 0.6190 0.6190
0.8636 0.8636 0.7669 0.7669 0.4532 0.4038 0.3467 0.2547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -37205.69432850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33512185
PAW double counting = 34880.65658659 -34211.09896135
entropy T*S EENTRO = -0.02765609
eigenvalues EBANDS = -2573.21599076
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24160131 eV
energy without entropy = -444.21394522 energy(sigma->0) = -444.23238261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.3644814E-03 (-0.3863334E-05)
number of electron 325.9999914 magnetization
augmentation part 9.1456374 magnetization
Broyden mixing:
rms(total) = 0.13776E-01 rms(broyden)= 0.13735E-01
rms(prec ) = 0.15281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2247
3.8517 2.5964 2.5964 1.5653 1.5653 1.2192 1.2192 0.9522 0.9522 1.1136
0.6190 0.6190 0.8318 0.8318 0.7661 0.7661 0.4529 0.4038 0.3467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -37205.87194177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34016947
PAW double counting = 34885.36293240 -34215.80755780
entropy T*S EENTRO = -0.02619071
eigenvalues EBANDS = -2573.04300432
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24196579 eV
energy without entropy = -444.21577508 energy(sigma->0) = -444.23323555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.5897512E-03 (-0.1815285E-04)
number of electron 325.9999914 magnetization
augmentation part 9.1471168 magnetization
Broyden mixing:
rms(total) = 0.92267E-02 rms(broyden)= 0.92206E-02
rms(prec ) = 0.10146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2094
4.1550 2.4303 2.4303 2.1743 1.3083 1.3083 1.2774 1.2774 0.9315 0.9315
0.6190 0.6190 0.7737 0.7737 0.7190 0.7190 0.3467 0.4038 0.4529 0.5361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -37206.61955271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34740846
PAW double counting = 34892.93188611 -34223.37868644
entropy T*S EENTRO = -0.02702589
eigenvalues EBANDS = -2572.30021202
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24255554 eV
energy without entropy = -444.21552965 energy(sigma->0) = -444.23354691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.9317280E-04 (-0.4178217E-05)
number of electron 325.9999914 magnetization
augmentation part 9.1489231 magnetization
Broyden mixing:
rms(total) = 0.55342E-02 rms(broyden)= 0.55170E-02
rms(prec ) = 0.60357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2221
4.5998 2.4676 2.2955 2.2955 1.3001 1.3001 1.2602 1.2602 0.8232 0.8232
0.9128 0.9128 0.6192 0.6192 0.7396 0.7396 0.7465 0.7465 0.4529 0.4038
0.3467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -37206.65870247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34362768
PAW double counting = 34890.29993559 -34220.74486693
entropy T*S EENTRO = -0.02763558
eigenvalues EBANDS = -2572.25863395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24264872 eV
energy without entropy = -444.21501314 energy(sigma->0) = -444.23343686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.1080687E-03 (-0.1786167E-05)
number of electron 325.9999914 magnetization
augmentation part 9.1485751 magnetization
Broyden mixing:
rms(total) = 0.65126E-02 rms(broyden)= 0.65124E-02
rms(prec ) = 0.71651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
5.4561 2.7083 2.0896 1.7595 1.7595 1.2885 1.2885 1.1861 1.1861 0.9345
0.9345 0.6191 0.6191 0.9043 0.8378 0.8378 0.7764 0.6899 0.6899 0.3467
0.4038 0.4529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -37206.69517802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34237550
PAW double counting = 34889.45957709 -34219.90402255
entropy T*S EENTRO = -0.02743138
eigenvalues EBANDS = -2572.22170438
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24275678 eV
energy without entropy = -444.21532540 energy(sigma->0) = -444.23361299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.3655069E-04 (-0.1684646E-05)
number of electron 325.9999914 magnetization
augmentation part 9.1492060 magnetization
Broyden mixing:
rms(total) = 0.51076E-02 rms(broyden)= 0.51058E-02
rms(prec ) = 0.56058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
5.5182 2.7877 2.2438 1.7324 1.7324 1.3682 1.3682 1.1323 1.1323 0.9160
0.9160 0.6194 0.6194 0.8900 0.8900 0.9104 0.7216 0.7216 0.7226 0.7226
0.3467 0.4038 0.4529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -37206.77321981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34224487
PAW double counting = 34888.12627436 -34218.57045649
entropy T*S EENTRO = -0.02765161
eigenvalues EBANDS = -2572.14361161
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24279333 eV
energy without entropy = -444.21514172 energy(sigma->0) = -444.23357613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3523979E-04 (-0.4633089E-06)
number of electron 325.9999914 magnetization
augmentation part 9.1496979 magnetization
Broyden mixing:
rms(total) = 0.41457E-02 rms(broyden)= 0.41443E-02
rms(prec ) = 0.45594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3249
6.2263 2.8145 2.2878 2.2878 1.5671 1.3118 1.3118 1.4326 1.2552 1.2552
0.9505 0.9505 1.0171 0.6192 0.6192 0.8742 0.8742 0.7661 0.7661 0.7033
0.7033 0.3467 0.4038 0.4529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -37206.78244480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34103604
PAW double counting = 34886.82982002 -34217.27319161
entropy T*S EENTRO = -0.02778843
eigenvalues EBANDS = -2572.13388674
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24282857 eV
energy without entropy = -444.21504015 energy(sigma->0) = -444.23356577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.6493418E-04 (-0.1005368E-05)
number of electron 325.9999914 magnetization
augmentation part 9.1518569 magnetization
Broyden mixing:
rms(total) = 0.84127E-03 rms(broyden)= 0.69085E-03
rms(prec ) = 0.77169E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3521
6.7923 3.0552 2.2153 2.0899 2.0899 1.2243 1.2243 1.3145 1.3145 1.3692
1.3692 0.9334 0.9334 0.6192 0.6192 0.8826 0.8826 0.3467 0.4038 0.4529
0.7554 0.7461 0.7461 0.7116 0.7116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -37206.83982476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33798796
PAW double counting = 34883.87376728 -34214.31491426
entropy T*S EENTRO = -0.02853740
eigenvalues EBANDS = -2572.07499927
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24289351 eV
energy without entropy = -444.21435611 energy(sigma->0) = -444.23338104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.3605198E-04 (-0.5001808E-06)
number of electron 325.9999914 magnetization
augmentation part 9.1520297 magnetization
Broyden mixing:
rms(total) = 0.88754E-03 rms(broyden)= 0.88047E-03
rms(prec ) = 0.97992E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3595
6.9778 2.7880 2.4901 2.4901 1.6763 1.6763 1.6347 1.2219 1.2219 1.3157
1.3157 0.9299 0.9299 0.6192 0.6192 0.3467 0.4038 0.4529 0.9001 0.9001
0.7255 0.7255 0.7838 0.7838 0.7733 0.6454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -37206.85643124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33747645
PAW double counting = 34883.37688268 -34213.81761936
entropy T*S EENTRO = -0.02857315
eigenvalues EBANDS = -2572.05829188
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24292956 eV
energy without entropy = -444.21435641 energy(sigma->0) = -444.23340518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9222989E-05 (-0.8408169E-07)
number of electron 325.9999914 magnetization
augmentation part 9.1520297 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22492.92175275
-Hartree energ DENC = -37206.86935388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33767739
PAW double counting = 34883.46887948 -34213.90969515
entropy T*S EENTRO = -0.02857003
eigenvalues EBANDS = -2572.04550355
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.24293878 eV
energy without entropy = -444.21436876 energy(sigma->0) = -444.23341544
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.6728 2 -89.7038 3 -89.6690 4 -89.6765 5 -89.7953
6 -89.8188 7 -89.5427 8 -90.0167 9 -89.5400 10 -90.0086
11 -90.4187 12 -89.6424 13 -89.6830 14 -89.6543 15 -89.7262
16 -89.7896 17 -89.7743 18 -89.6500 19 -90.0108 20 -89.6613
21 -90.0194 22 -89.6670 23 -89.7195 24 -89.6717 25 -89.6748
26 -89.9265 27 -89.8020 28 -89.5106 29 -90.0194 30 -89.5356
31 -90.0108 32 -89.6506 33 -89.6787 34 -89.6497 35 -89.7224
36 -89.7383 37 -89.8972 38 -89.6733 39 -90.0066 40 -89.6822
41 -90.0168 42 -90.3344 43 -76.5409 44 -76.6190 45 -76.8057
46 -76.8088 47 -76.5578 48 -76.3543 49 -76.8076 50 -76.8088
51 -76.3319 52 -76.5792 53 -76.8006 54 -76.8098 55 -76.6159
56 -76.5004 57 -76.8116 58 -76.8023 59 -39.8061 60 -40.1133
61 -40.1455 62 -39.7810 63 -40.1962 64 -40.1459 65 -40.1152
66 -40.1157 67 -39.7424 68 -40.1204 69 -40.1447 70 -39.7826
71 -40.1441 72 -40.1104 73 -37.9494 74 -68.0957 75 -80.6736
76 -80.4222 77 -80.4311 78 -80.9370 79 -79.4820 80 -79.0623
E-fermi : -0.6888 XC(G=0): -5.5529 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1929 2.00000
2 -25.0001 2.00000
3 -24.4859 2.00000
4 -24.4327 2.00000
5 -23.2402 2.00000
6 -21.5442 2.00000
7 -21.5008 2.00000
8 -21.4050 2.00000
9 -21.0136 2.00000
10 -21.0134 2.00000
11 -21.0101 2.00000
12 -21.0073 2.00000
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14 -20.8101 2.00000
15 -20.7516 2.00000
16 -20.6977 2.00000
17 -20.6173 2.00000
18 -20.5811 2.00000
19 -20.5746 2.00000
20 -20.5501 2.00000
21 -20.5132 2.00000
22 -20.2495 2.00000
23 -16.1341 2.00000
24 -12.1856 2.00000
25 -11.5084 2.00000
26 -11.1916 2.00000
27 -11.1093 2.00000
28 -10.7771 2.00000
29 -10.7731 2.00000
30 -10.5573 2.00000
31 -10.4681 2.00000
32 -10.2783 2.00000
33 -10.2423 2.00000
34 -10.1494 2.00000
35 -10.1324 2.00000
36 -10.0514 2.00000
37 -10.0367 2.00000
38 -9.9038 2.00000
39 -9.8790 2.00000
40 -9.8603 2.00000
41 -9.5626 2.00000
42 -9.5238 2.00000
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44 -9.4511 2.00000
45 -9.3212 2.00000
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48 -8.9907 2.00000
49 -8.9040 2.00000
50 -8.7223 2.00000
51 -8.6736 2.00000
52 -8.5422 2.00000
53 -8.4995 2.00000
54 -8.2999 2.00000
55 -8.1832 2.00000
56 -8.0056 2.00000
57 -7.9358 2.00000
58 -7.8137 2.00000
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60 -7.6215 2.00000
61 -7.5134 2.00000
62 -7.4686 2.00000
63 -7.4127 2.00000
64 -7.4116 2.00000
65 -7.0003 2.00000
66 -6.9685 2.00000
67 -6.9224 2.00000
68 -6.8925 2.00000
69 -6.8286 2.00000
70 -6.7885 2.00000
71 -6.7341 2.00000
72 -6.7227 2.00000
73 -6.6457 2.00000
74 -6.6248 2.00000
75 -6.5729 2.00000
76 -6.4931 2.00000
77 -6.3657 2.00000
78 -6.2200 2.00000
79 -6.1489 2.00000
80 -6.0797 2.00000
81 -5.8896 2.00000
82 -5.7454 2.00000
83 -5.6772 2.00000
84 -5.6671 2.00000
85 -5.6426 2.00000
86 -5.5629 2.00000
87 -5.5376 2.00000
88 -5.5308 2.00000
89 -5.4932 2.00000
90 -5.4105 2.00000
91 -5.3979 2.00000
92 -5.2209 2.00000
93 -5.2120 2.00000
94 -5.0823 2.00000
95 -5.0109 2.00000
96 -4.9219 2.00000
97 -4.8499 2.00000
98 -4.8386 2.00000
99 -4.8299 2.00000
100 -4.8267 2.00000
101 -4.7282 2.00000
102 -4.6638 2.00000
103 -4.6197 2.00000
104 -4.5790 2.00000
105 -4.5433 2.00000
106 -4.5230 2.00000
107 -4.4774 2.00000
108 -4.4614 2.00000
109 -4.4306 2.00000
110 -4.3931 2.00000
111 -4.3821 2.00000
112 -4.3405 2.00000
113 -4.2778 2.00000
114 -4.2598 2.00000
115 -4.2416 2.00000
116 -4.2032 2.00000
117 -4.1030 2.00000
118 -4.0375 2.00000
119 -3.9593 2.00000
120 -3.9539 2.00000
121 -3.9175 2.00000
122 -3.9082 2.00000
123 -3.8264 2.00000
124 -3.6494 2.00000
125 -3.5950 2.00000
126 -3.5784 2.00000
127 -3.5491 2.00000
128 -3.5311 2.00000
129 -3.4447 2.00000
130 -3.4096 2.00000
131 -3.3729 2.00000
132 -3.3231 2.00000
133 -3.3116 2.00000
134 -3.2778 2.00000
135 -3.2536 2.00000
136 -3.0189 2.00000
137 -2.9797 2.00000
138 -2.4860 2.00000
139 -2.4599 2.00000
140 -2.4030 2.00000
141 -2.3570 2.00000
142 -2.2801 2.00000
143 -2.1588 2.00000
144 -2.1564 2.00000
145 -2.1467 2.00000
146 -2.1135 2.00000
147 -2.0732 2.00000
148 -2.0707 2.00000
149 -2.0447 2.00000
150 -2.0120 2.00000
151 -1.9957 2.00000
152 -1.9624 2.00000
153 -1.8997 2.00000
154 -1.7896 2.00000
155 -1.7707 2.00000
156 -1.7216 2.00000
157 -1.6302 2.00000
158 -1.5810 2.00000
159 -1.4775 2.00000
160 -1.2757 2.00027
161 -1.0287 2.03716
162 -0.8010 1.80326
163 -0.6335 0.55098
164 -0.4831 -0.05570
165 0.4821 -0.00000
166 0.8021 -0.00000
167 0.8063 -0.00000
168 0.8763 -0.00000
169 0.8787 -0.00000
170 0.8867 -0.00000
171 1.0580 -0.00000
172 1.0829 -0.00000
173 1.1172 -0.00000
174 1.1713 -0.00000
175 1.2272 -0.00000
176 1.3793 -0.00000
177 1.3949 -0.00000
178 1.5425 -0.00000
179 1.7255 -0.00000
180 1.7502 -0.00000
181 1.8693 -0.00000
182 1.8722 -0.00000
183 2.2353 -0.00000
184 2.2493 -0.00000
185 2.3171 -0.00000
186 2.3946 -0.00000
187 2.4010 -0.00000
188 2.4486 -0.00000
189 2.5696 -0.00000
190 2.6143 -0.00000
191 2.6364 -0.00000
192 2.6564 -0.00000
193 2.6848 -0.00000
194 2.7198 -0.00000
195 2.7267 -0.00000
196 2.9823 -0.00000
197 2.9873 -0.00000
198 3.0577 -0.00000
199 3.1550 -0.00000
200 3.3190 -0.00000
201 3.3471 -0.00000
202 3.3524 -0.00000
203 3.3687 -0.00000
204 3.3794 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1916 2.00000
2 -25.0001 2.00000
3 -24.4853 2.00000
4 -24.4321 2.00000
5 -23.2400 2.00000
6 -21.3871 2.00000
7 -21.3854 2.00000
8 -21.3538 2.00000
9 -21.3524 2.00000
10 -21.2455 2.00000
11 -21.2157 2.00000
12 -20.7504 2.00000
13 -20.6945 2.00000
14 -20.6936 2.00000
15 -20.6779 2.00000
16 -20.6546 2.00000
17 -20.6523 2.00000
18 -20.6522 2.00000
19 -20.5665 2.00000
20 -20.5526 2.00000
21 -20.4226 2.00000
22 -20.3946 2.00000
23 -16.1335 2.00000
24 -11.6582 2.00000
25 -11.6518 2.00000
26 -11.0463 2.00000
27 -11.0155 2.00000
28 -10.8210 2.00000
29 -10.7668 2.00000
30 -10.6544 2.00000
31 -10.6415 2.00000
32 -10.5889 2.00000
33 -10.4595 2.00000
34 -10.3995 2.00000
35 -10.3381 2.00000
36 -10.1914 2.00000
37 -10.1302 2.00000
38 -10.1107 2.00000
39 -10.0682 2.00000
40 -9.6156 2.00000
41 -9.5835 2.00000
42 -9.5038 2.00000
43 -9.4353 2.00000
44 -9.3867 2.00000
45 -9.3075 2.00000
46 -9.2261 2.00000
47 -9.2221 2.00000
48 -9.1714 2.00000
49 -9.1278 2.00000
50 -8.5652 2.00000
51 -8.5112 2.00000
52 -8.4805 2.00000
53 -8.2831 2.00000
54 -8.2781 2.00000
55 -8.1966 2.00000
56 -8.1131 2.00000
57 -7.9041 2.00000
58 -7.8495 2.00000
59 -7.6347 2.00000
60 -7.3748 2.00000
61 -7.3662 2.00000
62 -7.3160 2.00000
63 -7.3050 2.00000
64 -7.2072 2.00000
65 -7.1849 2.00000
66 -7.0272 2.00000
67 -6.8978 2.00000
68 -6.8215 2.00000
69 -6.7377 2.00000
70 -6.6871 2.00000
71 -6.5542 2.00000
72 -6.4701 2.00000
73 -6.4619 2.00000
74 -6.3475 2.00000
75 -6.2038 2.00000
76 -5.9595 2.00000
77 -5.8715 2.00000
78 -5.8343 2.00000
79 -5.7832 2.00000
80 -5.7408 2.00000
81 -5.7335 2.00000
82 -5.6823 2.00000
83 -5.6664 2.00000
84 -5.6400 2.00000
85 -5.5665 2.00000
86 -5.5195 2.00000
87 -5.4549 2.00000
88 -5.3823 2.00000
89 -5.2904 2.00000
90 -5.2743 2.00000
91 -5.2346 2.00000
92 -5.2086 2.00000
93 -5.1831 2.00000
94 -5.1600 2.00000
95 -5.0986 2.00000
96 -5.0277 2.00000
97 -4.9917 2.00000
98 -4.8520 2.00000
99 -4.8495 2.00000
100 -4.8253 2.00000
101 -4.7996 2.00000
102 -4.7836 2.00000
103 -4.7496 2.00000
104 -4.7274 2.00000
105 -4.6978 2.00000
106 -4.6768 2.00000
107 -4.5355 2.00000
108 -4.5211 2.00000
109 -4.4910 2.00000
110 -4.4116 2.00000
111 -4.4035 2.00000
112 -4.3545 2.00000
113 -4.3271 2.00000
114 -4.3093 2.00000
115 -4.2235 2.00000
116 -4.1755 2.00000
117 -4.1379 2.00000
118 -4.1151 2.00000
119 -4.0535 2.00000
120 -4.0201 2.00000
121 -3.9149 2.00000
122 -3.8867 2.00000
123 -3.8008 2.00000
124 -3.7785 2.00000
125 -3.7334 2.00000
126 -3.6790 2.00000
127 -3.6611 2.00000
128 -3.6512 2.00000
129 -3.6385 2.00000
130 -3.5171 2.00000
131 -3.4780 2.00000
132 -3.4158 2.00000
133 -3.2772 2.00000
134 -3.2354 2.00000
135 -3.1803 2.00000
136 -3.1631 2.00000
137 -3.0848 2.00000
138 -3.0811 2.00000
139 -2.9280 2.00000
140 -2.9088 2.00000
141 -2.8994 2.00000
142 -2.8524 2.00000
143 -2.7341 2.00000
144 -2.6976 2.00000
145 -2.5253 2.00000
146 -2.4558 2.00000
147 -2.3648 2.00000
148 -2.1611 2.00000
149 -2.1568 2.00000
150 -2.0468 2.00000
151 -2.0434 2.00000
152 -2.0101 2.00000
153 -1.9959 2.00000
154 -1.9899 2.00000
155 -1.8701 2.00000
156 -1.8677 2.00000
157 -1.7830 2.00000
158 -1.7550 2.00000
159 -1.7337 2.00000
160 -1.6757 2.00000
161 -1.6450 2.00000
162 -1.5372 2.00000
163 -1.5117 2.00000
164 -0.6329 0.54664
165 0.5468 -0.00000
166 0.5554 -0.00000
167 1.0199 -0.00000
168 1.0213 -0.00000
169 1.7177 -0.00000
170 1.7400 -0.00000
171 1.7851 -0.00000
172 1.7886 -0.00000
173 1.8057 -0.00000
174 1.8240 -0.00000
175 1.9597 -0.00000
176 1.9697 -0.00000
177 2.1617 -0.00000
178 2.1698 -0.00000
179 2.3708 -0.00000
180 2.3739 -0.00000
181 2.4267 -0.00000
182 2.4413 -0.00000
183 2.5382 -0.00000
184 2.5452 -0.00000
185 2.5550 -0.00000
186 2.5659 -0.00000
187 2.5834 -0.00000
188 2.5924 -0.00000
189 2.7717 -0.00000
190 2.7795 -0.00000
191 2.8099 -0.00000
192 2.8201 -0.00000
193 2.9762 -0.00000
194 3.0101 -0.00000
195 3.5065 -0.00000
196 3.5149 -0.00000
197 3.5897 -0.00000
198 3.6002 -0.00000
199 3.6674 -0.00000
200 3.6713 -0.00000
201 3.6914 -0.00000
202 3.6952 -0.00000
203 3.7880 -0.00000
204 3.8063 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1922 2.00000
2 -24.9995 2.00000
3 -24.4856 2.00000
4 -24.4323 2.00000
5 -23.2400 2.00000
6 -21.5277 2.00000
7 -21.5181 2.00000
8 -21.4046 2.00000
9 -21.0131 2.00000
10 -21.0130 2.00000
11 -21.0105 2.00000
12 -21.0074 2.00000
13 -20.8198 2.00000
14 -20.8100 2.00000
15 -20.7509 2.00000
16 -20.7025 2.00000
17 -20.6171 2.00000
18 -20.5806 2.00000
19 -20.5530 2.00000
20 -20.5434 2.00000
21 -20.5330 2.00000
22 -20.2512 2.00000
23 -16.1340 2.00000
24 -11.9361 2.00000
25 -11.9062 2.00000
26 -11.2950 2.00000
27 -11.2620 2.00000
28 -10.6749 2.00000
29 -10.6168 2.00000
30 -10.3269 2.00000
31 -10.2222 2.00000
32 -10.1606 2.00000
33 -10.1591 2.00000
34 -10.0958 2.00000
35 -10.0379 2.00000
36 -9.9911 2.00000
37 -9.9764 2.00000
38 -9.9537 2.00000
39 -9.9108 2.00000
40 -9.8895 2.00000
41 -9.8717 2.00000
42 -9.5816 2.00000
43 -9.5434 2.00000
44 -9.4837 2.00000
45 -9.4726 2.00000
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48 -9.1197 2.00000
49 -9.0742 2.00000
50 -8.7011 2.00000
51 -8.6198 2.00000
52 -8.6013 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28438.01678-33898.29475 27953.13424 128.70091 -123.94355 -102.94459
Hartree 32882.13395-27624.32754 31948.76508 113.87991 -129.19932 -68.16885
E(xc) -1327.84635 -1329.31514 -1327.28922 0.14669 -0.04623 -0.16146
Local -65574.17978 57248.80538-64127.85011 -259.58654 261.68851 153.18706
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Kinetic 4563.11046 4551.28229 4505.04631 18.71795 -11.16445 11.40505
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2576133 -17.2321981 -19.9895308 0.1992355 -1.3260373 -1.1977722
in kB -3.2432675 -13.1267509 -15.2271689 0.1517691 -1.0101185 -0.9124116
external PRESSURE = -10.5323958 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.260E+02 0.620E+03 0.502E+02 -.496E+02 -.641E+03 -.564E+02 0.237E+02 0.208E+02 0.628E+01 0.287E-05 0.484E-02 0.208E-03
0.262E+02 0.622E+03 -.499E+02 -.501E+02 -.643E+03 0.565E+02 0.239E+02 0.209E+02 -.656E+01 -.326E-05 0.429E-02 -.585E-03
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0.263E+02 0.623E+03 0.505E+02 -.501E+02 -.644E+03 -.570E+02 0.238E+02 0.209E+02 0.646E+01 0.201E-05 0.387E-02 -.192E-03
0.259E+02 0.618E+03 -.506E+02 -.496E+02 -.638E+03 0.566E+02 0.237E+02 0.205E+02 -.600E+01 -.112E-05 0.442E-02 0.521E-03
0.415E+02 -.308E+03 0.430E+02 -.668E+02 0.306E+03 -.192E+02 0.254E+02 0.144E+01 -.238E+02 0.224E-03 -.105E-01 -.122E-02
-.472E+02 -.443E+03 -.238E+02 0.695E+02 0.465E+03 0.298E+02 -.222E+02 -.212E+02 -.596E+01 -.497E-04 -.975E-02 0.503E-03
0.258E+02 0.620E+03 0.503E+02 -.495E+02 -.641E+03 -.566E+02 0.236E+02 0.209E+02 0.628E+01 -.990E-05 0.482E-02 0.233E-03
0.261E+02 0.622E+03 -.499E+02 -.499E+02 -.643E+03 0.564E+02 0.238E+02 0.209E+02 -.656E+01 -.139E-04 0.428E-02 -.571E-03
-.454E+02 -.452E+03 0.631E+01 0.678E+02 0.473E+03 -.128E+02 -.223E+02 -.209E+02 0.644E+01 -.678E-04 -.900E-02 -.692E-03
-.438E+01 -.201E+03 -.104E+02 0.294E+01 0.196E+03 -.729E+01 0.142E+01 0.511E+01 0.176E+02 0.154E-03 -.101E-01 0.155E-02
0.261E+02 0.622E+03 0.506E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.650E+01 -.196E-04 0.386E-02 -.190E-03
0.260E+02 0.619E+03 -.507E+02 -.496E+02 -.640E+03 0.567E+02 0.236E+02 0.207E+02 -.605E+01 -.751E-06 0.441E-02 0.545E-03
0.395E+02 -.850E+02 0.310E+02 -.446E+02 0.859E+02 -.354E+02 0.506E+01 -.867E+00 0.448E+01 0.530E-04 -.150E-02 0.631E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.355E+02 -.527E+01 0.816E+00 -.467E+01 -.207E-04 0.765E-03 0.481E-04
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.867E+00 0.471E+01 -.167E-04 0.664E-03 -.716E-04
0.425E+02 -.863E+02 -.286E+02 -.477E+02 0.874E+02 0.330E+02 0.519E+01 -.112E+01 -.440E+01 0.614E-05 -.146E-02 -.243E-04
0.503E+02 -.115E+03 -.689E+01 -.562E+02 0.120E+03 0.526E+01 0.606E+01 -.507E+01 0.169E+01 0.202E-04 -.163E-02 0.178E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.529E+01 0.862E+00 -.471E+01 -.486E-05 0.642E-03 -.691E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.858E+00 0.465E+01 -.117E-04 0.743E-03 0.915E-04
-.299E+02 -.120E+03 0.279E+02 0.349E+02 0.126E+03 -.285E+02 -.507E+01 -.610E+01 0.655E+00 0.816E-04 -.184E-02 -.831E-04
0.377E+02 -.826E+02 0.290E+02 -.429E+02 0.835E+02 -.334E+02 0.514E+01 -.920E+00 0.437E+01 0.168E-04 -.149E-02 0.296E-04
-.413E+02 0.109E+03 -.308E+02 0.466E+02 -.110E+03 0.355E+02 -.528E+01 0.849E+00 -.467E+01 -.151E-04 0.762E-03 0.540E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.360E+02 -.529E+01 0.856E+00 0.471E+01 -.126E-04 0.662E-03 -.775E-04
0.353E+02 -.851E+02 -.331E+02 -.404E+02 0.860E+02 0.376E+02 0.509E+01 -.967E+00 -.443E+01 -.138E-04 -.147E-02 -.550E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.846E+00 -.471E+01 -.355E-06 0.639E-03 -.649E-04
-.412E+02 0.109E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.828E+00 0.466E+01 -.116E-04 0.742E-03 0.935E-04
0.213E+02 -.135E+03 -.250E+02 -.216E+02 0.140E+03 0.252E+02 0.396E+00 -.580E+01 -.314E+00 -.106E-02 -.401E-02 0.153E-02
0.335E+02 -.478E+03 -.457E+02 -.353E+02 0.477E+03 0.476E+02 0.176E+01 0.122E+01 -.180E+01 -.187E-02 -.140E-01 0.302E-02
-.210E+03 -.757E+03 -.559E+02 0.251E+03 0.771E+03 0.476E+02 -.413E+02 -.142E+02 0.831E+01 0.204E-02 -.120E-01 0.318E-02
-.247E+02 -.753E+03 0.340E+03 0.334E+02 0.771E+03 -.383E+03 -.863E+01 -.186E+02 0.435E+02 -.300E-02 -.140E-01 -.391E-02
0.425E+02 -.788E+03 -.329E+03 -.511E+02 0.805E+03 0.373E+03 0.866E+01 -.163E+02 -.437E+02 0.527E-03 -.102E-01 0.279E-02
0.196E+03 -.743E+03 0.503E+02 -.235E+03 0.755E+03 -.443E+02 0.395E+02 -.115E+02 -.606E+01 -.102E-02 -.123E-01 -.695E-04
0.117E+03 -.842E+03 -.168E+03 -.121E+03 0.855E+03 0.175E+03 0.450E+01 -.129E+02 -.658E+01 -.124E-01 0.613E-02 0.192E-01
-.186E+03 -.724E+03 0.265E+03 0.193E+03 0.723E+03 -.275E+03 -.699E+01 0.177E+01 0.967E+01 0.112E-01 -.969E-02 -.159E-01
-----------------------------------------------------------------------------------------------
-.663E+02 0.652E+01 0.117E+02 -.114E-12 0.273E-11 0.000E+00 0.663E+02 -.637E+01 -.117E+02 -.641E-02 -.127E+00 0.115E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50168 7.78280 0.68397 -0.003403 -0.009731 0.019738
6.50378 9.75676 4.82156 0.007007 -0.002199 0.009093
0.75428 7.77862 2.09341 -0.001227 -0.002550 -0.012494
0.75443 9.70812 3.44772 0.001002 -0.010342 0.001694
6.55879 13.69888 4.73413 -0.013093 -0.028772 -0.039364
0.79446 13.61257 3.33485 -0.005583 0.018082 0.015819
6.51748 11.62232 0.70017 -0.008981 -0.004412 0.020862
6.47740 5.80902 4.79173 0.000704 -0.002705 -0.001350
0.76378 11.61045 2.09298 0.015499 0.014471 0.004545
0.72928 5.79062 3.40316 -0.001639 0.000686 0.001128
2.53730 16.64447 5.73022 -0.044260 -0.023613 -0.045202
6.50602 7.79419 6.11909 -0.004644 -0.009451 0.000348
6.50963 9.72180 10.17716 -0.003449 -0.011800 0.002869
0.75901 7.80942 7.51883 -0.002163 -0.010924 -0.010737
0.76216 9.78915 8.80354 0.004136 -0.004403 0.001827
6.52316 13.62107 10.28614 -0.015168 0.004069 0.001684
0.78454 13.71497 8.94005 -0.023737 -0.048934 0.029440
6.51333 11.74995 6.10051 0.008581 -0.001703 0.014255
6.47705 5.78938 10.21526 -0.001437 0.009903 0.005033
0.75899 11.78645 7.51711 0.004724 -0.011092 -0.003355
0.73063 5.81270 8.82987 -0.003316 -0.005364 0.008127
2.66974 7.77728 0.68375 0.002657 -0.000827 0.017722
2.67423 9.75990 4.81530 -0.001412 0.008532 0.009822
4.58531 7.78310 2.09408 0.004275 -0.007726 -0.015323
4.59249 9.71595 3.44507 0.008674 -0.012919 0.004131
2.71363 13.67924 4.71097 -0.000047 -0.111432 -0.086892
4.64390 13.63586 3.35012 0.001728 0.000313 0.009385
2.68854 11.59932 0.72797 0.007652 0.021336 -0.019595
2.64553 5.80839 4.79007 0.000641 -0.004386 -0.003064
4.61272 11.62636 2.09982 -0.013716 0.021557 0.031497
4.56155 5.79279 3.40314 0.004651 0.008727 0.000330
2.67190 7.79548 6.11501 0.005733 -0.001429 0.004225
2.67621 9.71650 10.18065 0.010125 -0.006059 0.010559
4.58779 7.79839 7.51467 0.003634 -0.001771 0.000554
4.59219 9.77018 8.80566 -0.001920 -0.001731 -0.001055
2.68900 13.58936 10.32006 0.007274 0.016718 -0.008735
4.58834 13.66834 8.93210 -0.007391 -0.140020 0.094239
2.67427 11.74916 6.10442 0.005003 -0.005132 0.015419
2.64522 5.78654 10.21635 0.002545 -0.000000 0.002744
4.59468 11.75463 7.50746 -0.000653 0.014632 -0.001164
4.56063 5.80655 8.82973 0.002684 -0.003161 0.004064
4.57115 16.68319 8.05406 -0.080576 0.046546 0.059076
2.71624 15.02270 5.65825 0.031910 -0.014868 0.047118
0.84843 14.93667 2.29622 0.007228 -0.012774 0.026679
2.56123 4.50918 5.86457 0.002322 -0.001211 0.003024
0.64361 4.48060 2.34159 0.003632 0.000776 0.000448
2.78327 14.91188 0.51827 0.008615 -0.017751 -0.021795
0.95859 15.16550 8.17309 -0.202906 0.206559 -0.086742
2.56021 4.47989 0.44462 0.002688 -0.003118 -0.000716
0.64593 4.52348 7.74362 0.001966 0.000188 -0.000695
6.54311 15.02609 5.71889 0.036890 0.108100 -0.013090
4.70871 14.94660 2.29944 0.010777 -0.004341 0.022213
6.39188 4.51011 5.86658 0.003733 0.000089 0.000580
4.47731 4.48303 2.34104 0.003159 0.007531 0.000658
6.60356 14.94517 0.48646 0.006353 -0.010527 -0.022251
4.54851 15.05368 8.05558 -0.009602 -0.052059 -0.077337
6.39226 4.48224 0.44320 0.004254 0.006075 -0.002046
4.47705 4.51531 7.74583 0.003521 -0.001118 0.001860
0.08454 15.02961 1.63991 -0.007518 -0.001154 0.010112
7.15232 4.42631 6.51875 0.000743 0.003226 -0.000593
1.40165 4.39049 1.68920 0.001473 0.005309 0.003483
2.01021 15.04045 1.15385 -0.005505 -0.016022 0.009556
0.20032 15.75803 7.97901 0.119945 -0.155016 0.056409
7.15006 4.39277 1.09612 0.000127 0.006472 -0.003541
1.40746 4.43350 7.09337 0.000797 0.008199 0.002684
7.18615 15.76358 5.61265 -0.091457 -0.100581 0.006174
3.93278 15.04655 1.65814 -0.003344 -0.005449 0.007244
3.32178 4.42093 6.51567 0.000763 0.008753 0.000236
5.23501 4.39452 1.68787 -0.001339 0.003957 0.004127
5.83592 15.05249 1.13596 -0.001006 0.001624 0.010432
3.31846 4.39270 1.09732 -0.001585 0.002922 -0.003483
5.23808 4.42975 7.09433 0.000579 0.002103 0.002385
3.35858 18.37452 7.04484 0.097082 -0.436863 -0.109198
3.43042 17.30675 6.98674 -0.082063 0.109838 0.102025
6.10685 17.09120 7.77995 -0.072625 0.007408 -0.017555
2.81219 17.21195 4.26189 0.070539 0.006367 0.118314
4.29624 17.20565 9.54068 0.047256 0.021617 -0.003998
0.94745 16.91709 5.91772 0.009423 0.051254 -0.060123
3.50502 19.91263 6.89527 0.151467 0.159258 -0.220445
4.45253 19.36272 5.56634 -0.019402 0.404245 0.055948
-----------------------------------------------------------------------------------
total drift: 0.019634 0.019341 -0.025786
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2429387836 eV
energy without entropy= -444.2143687579 energy(sigma->0) = -444.23341544
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.924 0.056 1.704
2 0.723 0.927 0.061 1.711
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.925 0.165 1.795
6 0.710 0.925 0.151 1.786
7 0.726 0.939 0.059 1.723
8 0.706 0.915 0.148 1.769
9 0.725 0.940 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.628 0.951 0.479 2.059
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.922 0.060 1.706
16 0.710 0.927 0.151 1.788
17 0.705 0.926 0.166 1.797
18 0.726 0.920 0.056 1.701
19 0.706 0.916 0.148 1.770
20 0.726 0.915 0.055 1.696
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.924 0.057 1.705
25 0.723 0.932 0.062 1.717
26 0.704 0.919 0.169 1.792
27 0.710 0.921 0.151 1.783
28 0.726 0.942 0.060 1.727
29 0.706 0.915 0.148 1.769
30 0.726 0.937 0.059 1.722
31 0.706 0.916 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.930 0.152 1.792
37 0.703 0.921 0.172 1.796
38 0.725 0.920 0.055 1.700
39 0.706 0.917 0.148 1.772
40 0.725 0.918 0.055 1.699
41 0.706 0.915 0.148 1.770
42 0.628 0.956 0.486 2.070
43 1.236 2.977 0.005 4.218
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.936 0.009 4.192
48 1.245 2.941 0.010 4.196
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.943 0.010 4.196
52 1.247 2.935 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.934 0.009 4.191
56 1.235 2.981 0.005 4.221
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.146 0.006 0.000 0.152
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.136 0.004 0.000 0.140
74 0.961 2.259 0.008 3.228
75 1.472 3.752 0.005 5.230
76 1.475 3.749 0.006 5.229
77 1.474 3.751 0.006 5.230
78 1.471 3.757 0.005 5.233
79 1.500 3.569 0.003 5.072
80 1.503 3.549 0.002 5.055
--------------------------------------------------
tot 61.82 110.38 5.01 177.21
total amount of memory used by VASP MPI-rank0 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 802.257
User time (sec): 800.377
System time (sec): 1.880
Elapsed time (sec): 802.403
Maximum memory used (kb): 1593800.
Average memory used (kb): N/A
Minor page faults: 180736
Major page faults: 0
Voluntary context switches: 9994